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 3evj_1_I DATA FIRST_RESID 6 DATA SEQUENCE DIcTAKPRDI PMNPMcIYRS PXXXXXXXXX XXXKIPEATN RRVWELSKAN DATA SEQUENCE SRFATTFYQH LADSKNDNDN IFLSPLSIST AFAMTKLGAc NDTLQQLMEV DATA SEQUENCE FKFDTISEKT SDQIHFFFAK LNcRLYRKAX XSSKLVSANR LFGDKSLTFN DATA SEQUENCE ETYQDISELV YGAKLQPLDX XXXAEQSRAA INKWVSNKTE GRITDVIPSE DATA SEQUENCE AINELTVLVL VNTIYFKGLW KSKFSPENTR KELFYKADGE ScSASMMYQE DATA SEQUENCE GKFRYRRVAE GTQVLELPFK GDDITMVLIL PKPEKSLAKV EKELTPEVLQ DATA SEQUENCE EWLDELEEMM LVVHMPRFRI EDGFSLKEQL QDMGLVDLFS PEKSKLPGIV DATA SEQUENCE AXXXXDLYVS DAFHKAFLEV NEEGSEAAAS TAVVIAGRSL NPNRVTFKAN DATA SEQUENCE RPFLVFIREV PLNTIIFMGR VANPcV 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.319 176.300 0.031 0.000 2.045 6 D CA 0.000 54.009 54.000 0.014 0.000 0.868 6 D CB 0.000 40.808 40.800 0.013 0.000 0.688 7 I N 0.705 121.282 120.570 0.012 0.000 3.616 7 I HA 0.210 4.382 4.170 0.004 0.000 0.296 7 I C 2.534 178.626 176.117 -0.042 0.000 1.226 7 I CA 0.145 61.440 61.300 -0.008 0.000 1.394 7 I CB -1.053 36.908 38.000 -0.066 0.000 1.171 7 I HN 0.395 nan 8.210 nan 0.000 0.442 8 c N 1.468 120.052 118.600 -0.027 0.000 2.403 8 c HA -0.129 4.444 4.570 0.004 0.000 0.277 8 c C 2.397 176.484 174.090 -0.005 0.000 1.248 8 c CA 2.135 58.450 56.329 -0.023 0.000 1.762 8 c CB -1.204 41.301 42.510 -0.008 0.000 2.014 8 c HN 0.776 nan 8.230 nan 0.000 0.486 9 T N -3.591 110.972 114.554 0.015 0.000 3.192 9 T HA 0.511 4.864 4.350 0.004 0.000 0.295 9 T C 0.625 175.356 174.700 0.051 0.000 0.947 9 T CA 0.670 62.789 62.100 0.031 0.000 0.916 9 T CB -0.188 68.695 68.868 0.025 0.000 1.169 9 T HN 0.374 nan 8.240 nan 0.000 0.540 10 A N 2.075 124.937 122.820 0.069 0.000 2.845 10 A HA 0.623 4.946 4.320 0.004 0.000 0.232 10 A C 0.494 178.134 177.584 0.094 0.000 1.378 10 A CA 0.106 52.189 52.037 0.076 0.000 1.130 10 A CB -0.296 18.759 19.000 0.092 0.000 1.412 10 A HN 0.755 nan 8.150 nan 0.000 0.673 11 K N -1.775 118.669 120.400 0.072 0.000 2.622 11 K HA 0.353 4.675 4.320 0.004 0.000 0.263 11 K C -2.864 173.619 176.600 -0.195 0.000 0.947 11 K CA -0.307 55.987 56.287 0.011 0.000 0.885 11 K CB 1.058 33.561 32.500 0.006 0.000 1.362 11 K HN 0.390 nan 8.250 nan 0.000 0.413 12 P HA -0.250 nan 4.420 nan 0.000 0.216 12 P C 1.405 178.520 177.300 -0.309 0.000 1.154 12 P CA 1.806 64.532 63.100 -0.622 0.000 0.865 12 P CB -0.036 31.315 31.700 -0.582 0.000 0.789 13 R N -0.045 120.349 120.500 -0.175 0.000 2.154 13 R HA -0.182 4.161 4.340 0.004 0.000 0.248 13 R C 0.969 177.208 176.300 -0.101 0.000 1.155 13 R CA 2.051 58.088 56.100 -0.105 0.000 0.979 13 R CB -1.377 28.888 30.300 -0.058 0.000 0.869 13 R HN 0.195 nan 8.270 nan 0.000 0.452 14 D N 0.482 120.814 120.400 -0.113 0.000 2.349 14 D HA 0.095 4.738 4.640 0.004 0.000 0.215 14 D C 0.667 176.906 176.300 -0.102 0.000 1.016 14 D CA 1.232 55.180 54.000 -0.087 0.000 0.870 14 D CB 1.030 41.794 40.800 -0.060 0.000 0.917 14 D HN 0.440 nan 8.370 nan 0.000 0.524 15 I N 0.889 121.365 120.570 -0.157 0.000 2.914 15 I HA 0.232 4.405 4.170 0.004 0.000 0.303 15 I C -2.573 173.438 176.117 -0.176 0.000 1.553 15 I CA -1.745 59.466 61.300 -0.149 0.000 0.799 15 I CB -0.005 37.907 38.000 -0.147 0.000 2.056 15 I HN -0.311 nan 8.210 nan 0.000 0.613 16 P HA 0.261 nan 4.420 nan 0.000 0.252 16 P C 0.358 177.598 177.300 -0.101 0.000 1.126 16 P CA 1.551 64.585 63.100 -0.111 0.000 0.777 16 P CB 0.152 31.811 31.700 -0.067 0.000 0.711 17 M N 1.399 120.935 119.600 -0.107 0.000 3.718 17 M HA 0.274 4.756 4.480 0.004 0.000 0.421 17 M C -0.279 176.069 176.300 0.080 0.000 1.795 17 M CA -0.605 54.659 55.300 -0.059 0.000 0.603 17 M CB -0.801 31.690 32.600 -0.181 0.000 1.428 17 M HN 0.141 nan 8.290 nan 0.000 0.514 18 N N 2.420 121.160 118.700 0.068 0.000 2.463 18 N HA 0.807 5.550 4.740 0.004 0.000 0.270 18 N C -2.262 173.302 175.510 0.090 0.000 1.205 18 N CA -0.961 52.144 53.050 0.091 0.000 0.974 18 N CB 1.173 39.684 38.487 0.040 0.000 1.197 18 N HN 0.557 nan 8.380 nan 0.000 0.504 19 P HA 0.081 nan 4.420 nan 0.000 0.278 19 P C 0.271 177.583 177.300 0.020 0.000 1.266 19 P CA -0.416 62.697 63.100 0.020 0.000 0.807 19 P CB 0.933 32.599 31.700 -0.057 0.000 1.094 20 M N -0.063 119.547 119.600 0.016 0.000 2.156 20 M HA -0.021 4.462 4.480 0.004 0.000 0.264 20 M C -0.092 176.210 176.300 0.004 0.000 1.067 20 M CA 1.723 57.028 55.300 0.009 0.000 1.131 20 M CB -0.071 32.529 32.600 -0.001 0.000 1.368 20 M HN 0.234 nan 8.290 nan 0.000 0.416 21 c N 1.237 119.837 118.600 0.000 0.000 2.529 21 c HA 0.680 5.253 4.570 0.004 0.000 0.329 21 c C 0.176 174.278 174.090 0.021 0.000 1.194 21 c CA -1.377 54.959 56.329 0.011 0.000 1.779 21 c CB 1.096 43.614 42.510 0.013 0.000 2.322 21 c HN 0.544 nan 8.230 nan 0.000 0.500 22 I N -0.433 120.161 120.570 0.041 0.000 3.108 22 I HA 0.696 4.869 4.170 0.004 0.000 0.312 22 I C -1.447 174.749 176.117 0.131 0.000 1.095 22 I CA -0.868 60.470 61.300 0.063 0.000 1.000 22 I CB 1.857 39.879 38.000 0.036 0.000 1.229 22 I HN 0.673 nan 8.210 nan 0.000 0.454 23 Y N 2.121 122.418 120.300 -0.004 0.000 2.425 23 Y HA 0.637 5.189 4.550 0.005 0.000 0.344 23 Y C -1.009 174.900 175.900 0.015 0.000 0.969 23 Y CA -0.767 57.338 58.100 0.009 0.000 1.052 23 Y CB 1.519 39.990 38.460 0.019 0.000 1.215 23 Y HN 0.477 nan 8.280 nan 0.000 0.451 24 R N 4.670 124.759 120.500 -0.684 0.000 2.468 24 R HA 0.379 4.722 4.340 0.004 0.000 0.302 24 R C -0.901 174.993 176.300 -0.678 0.000 1.041 24 R CA -0.496 55.330 56.100 -0.457 0.000 0.899 24 R CB 1.190 31.346 30.300 -0.239 0.000 1.167 24 R HN 0.890 nan 8.270 nan 0.000 0.483 25 S N 4.393 119.858 115.700 -0.391 0.000 2.416 25 S HA 0.443 4.915 4.470 0.004 0.000 0.302 25 S C -1.094 173.462 174.600 -0.073 0.000 1.120 25 S CA -0.910 57.201 58.200 -0.150 0.000 1.067 25 S CB -0.367 62.948 63.200 0.191 0.000 1.057 25 S HN 0.252 nan 8.310 nan 0.000 0.518 40 I N 1.576 121.919 120.570 -0.378 0.000 2.337 40 I HA 0.731 4.903 4.170 0.004 0.000 0.291 40 I C -1.586 174.353 176.117 -0.297 0.000 1.046 40 I CA -2.034 58.940 61.300 -0.543 0.000 1.324 40 I CB -0.008 37.733 38.000 -0.433 0.000 1.409 40 I HN 0.400 nan 8.210 nan 0.000 0.494 41 P HA 0.354 nan 4.420 nan 0.000 0.274 41 P C 0.140 177.396 177.300 -0.074 0.000 1.246 41 P CA -0.538 62.513 63.100 -0.082 0.000 0.795 41 P CB 0.566 32.282 31.700 0.025 0.000 1.006 42 E N 0.791 120.974 120.200 -0.029 0.000 2.461 42 E HA 0.126 4.479 4.350 0.004 0.000 0.263 42 E C 0.172 176.766 176.600 -0.011 0.000 1.143 42 E CA 0.071 56.459 56.400 -0.020 0.000 0.994 42 E CB 0.055 29.754 29.700 -0.001 0.000 0.973 42 E HN 0.561 nan 8.360 nan 0.000 0.457 43 A N 2.476 125.291 122.820 -0.008 0.000 1.860 43 A HA -0.199 4.123 4.320 0.004 0.000 0.246 43 A C -0.262 177.331 177.584 0.015 0.000 1.217 43 A CA 1.469 53.508 52.037 0.003 0.000 0.766 43 A CB -1.362 17.645 19.000 0.012 0.000 1.122 43 A HN 0.376 nan 8.150 nan 0.000 0.316 44 T N 1.966 116.522 114.554 0.003 0.000 2.881 44 T HA 0.328 4.681 4.350 0.004 0.000 0.290 44 T C -0.013 174.705 174.700 0.029 0.000 1.000 44 T CA -0.733 61.386 62.100 0.030 0.000 0.978 44 T CB 1.106 69.995 68.868 0.036 0.000 0.997 44 T HN 0.584 nan 8.240 nan 0.000 0.443 45 N N 1.960 120.703 118.700 0.071 0.000 2.452 45 N HA 0.065 4.807 4.740 0.004 0.000 0.266 45 N C 1.655 177.213 175.510 0.080 0.000 1.209 45 N CA 0.148 53.249 53.050 0.085 0.000 0.929 45 N CB 0.911 39.483 38.487 0.141 0.000 1.063 45 N HN 0.778 nan 8.380 nan 0.000 0.472 46 R N 5.281 125.800 120.500 0.030 0.000 2.159 46 R HA -0.228 4.114 4.340 0.004 0.000 0.249 46 R C 2.074 178.403 176.300 0.048 0.000 1.136 46 R CA 2.005 58.112 56.100 0.011 0.000 0.951 46 R CB -1.151 29.136 30.300 -0.022 0.000 0.876 46 R HN 0.718 nan 8.270 nan 0.000 0.440 47 R N 0.016 120.478 120.500 -0.062 0.000 2.088 47 R HA -0.076 4.267 4.340 0.004 0.000 0.232 47 R C 2.478 178.684 176.300 -0.157 0.000 1.136 47 R CA 1.627 57.553 56.100 -0.289 0.000 0.926 47 R CB -1.383 28.367 30.300 -0.916 0.000 0.837 47 R HN 0.382 nan 8.270 nan 0.000 0.429 48 V N 0.122 120.024 119.914 -0.021 0.000 2.511 48 V HA -0.259 3.864 4.120 0.004 0.000 0.257 48 V C 2.004 178.121 176.094 0.038 0.000 1.088 48 V CA 1.933 64.254 62.300 0.035 0.000 1.098 48 V CB -0.646 31.237 31.823 0.100 0.000 0.674 48 V HN 0.427 nan 8.190 nan 0.000 0.470 49 W N 0.636 121.885 121.300 -0.085 0.000 2.441 49 W HA -0.049 4.614 4.660 0.004 0.000 0.302 49 W C 2.507 178.981 176.519 -0.075 0.000 1.191 49 W CA 1.625 58.931 57.345 -0.066 0.000 1.327 49 W CB -0.063 29.369 29.460 -0.046 0.000 1.128 49 W HN 0.233 nan 8.180 nan 0.000 0.522 50 E N 0.165 120.458 120.200 0.156 0.000 2.012 50 E HA -0.314 4.039 4.350 0.004 0.000 0.197 50 E C 2.193 178.717 176.600 -0.126 0.000 1.007 50 E CA 1.887 58.297 56.400 0.017 0.000 0.816 50 E CB -0.683 29.040 29.700 0.037 0.000 0.762 50 E HN 0.210 nan 8.360 nan 0.000 0.451 51 L N 0.961 122.101 121.223 -0.138 0.000 2.089 51 L HA -0.230 4.113 4.340 0.004 0.000 0.213 51 L C 2.408 179.153 176.870 -0.208 0.000 1.079 51 L CA 2.478 57.217 54.840 -0.169 0.000 0.758 51 L CB -1.016 40.888 42.059 -0.259 0.000 0.891 51 L HN 0.103 nan 8.230 nan 0.000 0.433 52 S N -0.973 114.575 115.700 -0.254 0.000 2.356 52 S HA -0.208 4.265 4.470 0.004 0.000 0.223 52 S C 2.067 176.519 174.600 -0.246 0.000 1.032 52 S CA 1.462 59.508 58.200 -0.256 0.000 1.005 52 S CB -0.239 62.798 63.200 -0.273 0.000 0.867 52 S HN 0.591 nan 8.310 nan 0.000 0.449 53 K N 0.828 121.002 120.400 -0.378 0.000 2.097 53 K HA -0.008 4.315 4.320 0.004 0.000 0.206 53 K C 2.411 178.921 176.600 -0.150 0.000 1.049 53 K CA 1.078 57.157 56.287 -0.347 0.000 0.933 53 K CB -0.421 31.765 32.500 -0.523 0.000 0.717 53 K HN 0.462 nan 8.250 nan 0.000 0.442 54 A N 2.090 124.854 122.820 -0.094 0.000 1.908 54 A HA -0.255 4.068 4.320 0.004 0.000 0.218 54 A C 1.944 179.582 177.584 0.091 0.000 1.181 54 A CA 1.900 53.947 52.037 0.018 0.000 0.627 54 A CB -0.859 18.184 19.000 0.071 0.000 0.818 54 A HN 0.491 nan 8.150 nan 0.000 0.445 55 N N -0.504 118.258 118.700 0.104 0.000 2.166 55 N HA -0.134 4.609 4.740 0.004 0.000 0.186 55 N C 1.563 177.195 175.510 0.203 0.000 1.019 55 N CA 1.409 54.591 53.050 0.220 0.000 0.856 55 N CB -0.095 38.518 38.487 0.210 0.000 0.993 55 N HN 0.363 nan 8.380 nan 0.000 0.426 56 S N -0.316 115.431 115.700 0.078 0.000 2.507 56 S HA -0.032 4.441 4.470 0.004 0.000 0.235 56 S C 2.139 176.771 174.600 0.054 0.000 0.988 56 S CA 1.058 59.291 58.200 0.055 0.000 0.944 56 S CB -0.119 63.069 63.200 -0.020 0.000 0.762 56 S HN 0.583 nan 8.310 nan 0.000 0.526 57 R N 0.176 120.716 120.500 0.067 0.000 2.246 57 R HA 0.276 4.619 4.340 0.004 0.000 0.199 57 R C 1.634 177.998 176.300 0.106 0.000 0.984 57 R CA 0.881 57.015 56.100 0.057 0.000 1.015 57 R CB -1.198 29.124 30.300 0.037 0.000 0.930 57 R HN 0.582 nan 8.270 nan 0.000 0.475 58 F N 0.630 120.579 119.950 -0.002 0.000 2.262 58 F HA 0.369 4.899 4.527 0.004 0.000 0.292 58 F C 2.503 178.333 175.800 0.050 0.000 1.081 58 F CA 0.549 58.532 58.000 -0.029 0.000 1.355 58 F CB -0.244 38.708 39.000 -0.079 0.000 1.069 58 F HN 0.236 nan 8.300 nan 0.000 0.506 59 A N 0.613 123.373 122.820 -0.099 0.000 1.917 59 A HA -0.260 4.063 4.320 0.004 0.000 0.219 59 A C 2.289 179.858 177.584 -0.025 0.000 1.182 59 A CA 3.009 54.968 52.037 -0.129 0.000 0.633 59 A CB -1.767 17.286 19.000 0.088 0.000 0.819 59 A HN 0.591 nan 8.150 nan 0.000 0.448 60 T N -3.678 110.894 114.554 0.031 0.000 2.777 60 T HA -0.115 4.238 4.350 0.004 0.000 0.266 60 T C 1.838 176.583 174.700 0.075 0.000 1.040 60 T CA 2.047 64.202 62.100 0.092 0.000 1.141 60 T CB -0.989 67.918 68.868 0.064 0.000 0.868 60 T HN 0.321 nan 8.240 nan 0.000 0.444 61 T N 1.370 115.924 114.554 0.000 0.000 2.674 61 T HA 0.034 4.387 4.350 0.004 0.000 0.265 61 T C 1.350 176.046 174.700 -0.006 0.000 1.039 61 T CA 1.387 63.499 62.100 0.019 0.000 1.150 61 T CB -0.711 68.157 68.868 0.001 0.000 0.864 61 T HN 0.426 nan 8.240 nan 0.000 0.427 62 F N 0.702 120.432 119.950 -0.366 0.000 2.161 62 F HA -0.184 4.345 4.527 0.004 0.000 0.300 62 F C 2.142 177.826 175.800 -0.192 0.000 1.089 62 F CA 1.200 58.939 58.000 -0.434 0.000 1.282 62 F CB -0.389 38.034 39.000 -0.962 0.000 1.010 62 F HN 0.215 nan 8.300 nan 0.000 0.485 63 Y N 1.148 121.335 120.300 -0.188 0.000 2.224 63 Y HA -0.252 4.301 4.550 0.005 0.000 0.289 63 Y C 2.407 178.195 175.900 -0.188 0.000 1.146 63 Y CA 2.063 60.064 58.100 -0.165 0.000 1.182 63 Y CB -0.563 37.869 38.460 -0.047 0.000 0.983 63 Y HN 0.212 nan 8.280 nan 0.000 0.524 64 Q N -0.956 118.754 119.800 -0.150 0.000 2.020 64 Q HA -0.252 4.091 4.340 0.004 0.000 0.202 64 Q C 1.970 177.770 176.000 -0.334 0.000 0.982 64 Q CA 2.061 57.746 55.803 -0.196 0.000 0.838 64 Q CB -0.478 28.212 28.738 -0.080 0.000 0.899 64 Q HN 0.617 nan 8.270 nan 0.000 0.423 65 H N 0.298 119.150 119.070 -0.365 0.000 2.352 65 H HA -0.153 4.406 4.556 0.004 0.000 0.299 65 H C 1.844 176.898 175.328 -0.457 0.000 1.097 65 H CA 1.426 57.255 56.048 -0.365 0.000 1.311 65 H CB -0.236 29.307 29.762 -0.365 0.000 1.377 65 H HN 0.105 nan 8.280 nan 0.000 0.504 66 L N 0.550 121.450 121.223 -0.537 0.000 1.970 66 L HA -0.174 4.169 4.340 0.004 0.000 0.212 66 L C 2.419 178.992 176.870 -0.495 0.000 1.071 66 L CA 1.988 56.480 54.840 -0.580 0.000 0.751 66 L CB -1.277 40.349 42.059 -0.721 0.000 0.889 66 L HN 0.283 nan 8.230 nan 0.000 0.432 67 A N -0.440 122.004 122.820 -0.628 0.000 1.859 67 A HA -0.397 3.926 4.320 0.004 0.000 0.218 67 A C 2.119 179.523 177.584 -0.302 0.000 1.209 67 A CA 2.432 54.176 52.037 -0.489 0.000 0.639 67 A CB -1.526 17.157 19.000 -0.528 0.000 0.835 67 A HN 0.659 nan 8.150 nan 0.000 0.450 68 D N -0.179 120.054 120.400 -0.280 0.000 2.200 68 D HA -0.218 4.425 4.640 0.004 0.000 0.192 68 D C 1.990 178.184 176.300 -0.177 0.000 1.008 68 D CA 2.571 56.444 54.000 -0.211 0.000 0.872 68 D CB -0.110 40.542 40.800 -0.246 0.000 0.923 68 D HN 0.537 nan 8.370 nan 0.000 0.447 69 S N -1.768 113.817 115.700 -0.193 0.000 2.558 69 S HA 0.057 4.530 4.470 0.004 0.000 0.217 69 S C 0.601 175.116 174.600 -0.141 0.000 0.975 69 S CA -0.208 57.902 58.200 -0.150 0.000 0.912 69 S CB 0.027 63.141 63.200 -0.143 0.000 0.776 69 S HN 0.124 nan 8.310 nan 0.000 0.526 70 K N 2.222 122.521 120.400 -0.168 0.000 2.164 70 K HA 0.327 4.650 4.320 0.004 0.000 0.258 70 K C -0.466 176.067 176.600 -0.112 0.000 0.951 70 K CA -0.739 55.460 56.287 -0.146 0.000 0.844 70 K CB 0.883 33.272 32.500 -0.186 0.000 1.099 70 K HN 0.213 nan 8.250 nan 0.000 0.435 71 N N 1.027 119.676 118.700 -0.085 0.000 2.305 71 N HA -0.131 4.611 4.740 0.004 0.000 0.232 71 N C 0.037 175.510 175.510 -0.062 0.000 1.274 71 N CA 0.589 53.601 53.050 -0.064 0.000 0.870 71 N CB 0.492 38.950 38.487 -0.049 0.000 1.105 71 N HN 0.436 nan 8.380 nan 0.000 0.436 72 D N 0.096 120.470 120.400 -0.045 0.000 2.363 72 D HA 0.043 4.686 4.640 0.004 0.000 0.226 72 D C 0.252 176.539 176.300 -0.021 0.000 1.020 72 D CA 0.574 54.554 54.000 -0.034 0.000 0.892 72 D CB -0.018 40.769 40.800 -0.021 0.000 0.900 72 D HN 0.439 nan 8.370 nan 0.000 0.531 73 N N 0.011 118.695 118.700 -0.026 0.000 2.250 73 N HA -0.011 4.732 4.740 0.004 0.000 0.190 73 N C -0.437 175.047 175.510 -0.043 0.000 1.116 73 N CA 0.101 53.140 53.050 -0.018 0.000 0.881 73 N CB 0.792 39.273 38.487 -0.009 0.000 1.006 73 N HN 0.127 nan 8.380 nan 0.000 0.491 74 D N 1.816 122.181 120.400 -0.057 0.000 2.312 74 D HA 0.113 4.755 4.640 0.004 0.000 0.252 74 D C 0.243 176.490 176.300 -0.088 0.000 1.150 74 D CA 0.080 54.037 54.000 -0.072 0.000 0.870 74 D CB 0.846 41.600 40.800 -0.077 0.000 1.153 74 D HN -0.015 nan 8.370 nan 0.000 0.457 75 N N 1.619 120.262 118.700 -0.096 0.000 2.371 75 N HA 0.300 5.043 4.740 0.004 0.000 0.243 75 N C 0.096 175.565 175.510 -0.068 0.000 1.287 75 N CA 0.205 53.188 53.050 -0.112 0.000 0.911 75 N CB 1.174 39.577 38.487 -0.140 0.000 1.142 75 N HN 0.378 nan 8.380 nan 0.000 0.451 76 I N 0.125 120.679 120.570 -0.025 0.000 2.894 76 I HA 0.472 4.645 4.170 0.004 0.000 0.302 76 I C -1.371 174.889 176.117 0.238 0.000 1.188 76 I CA -0.715 60.616 61.300 0.052 0.000 1.014 76 I CB 2.298 40.315 38.000 0.028 0.000 1.242 76 I HN 0.288 nan 8.210 nan 0.000 0.430 77 F N 6.355 126.366 119.950 0.102 0.000 2.652 77 F HA 0.686 5.217 4.527 0.005 0.000 0.320 77 F C -2.005 174.010 175.800 0.358 0.000 1.115 77 F CA -0.705 57.406 58.000 0.185 0.000 1.053 77 F CB 1.347 40.420 39.000 0.123 0.000 1.297 77 F HN 0.352 nan 8.300 nan 0.000 0.471 78 L N 2.241 123.351 121.223 -0.189 0.000 2.710 78 L HA 0.707 5.050 4.340 0.004 0.000 0.260 78 L C -1.647 175.276 176.870 0.088 0.000 0.993 78 L CA -0.817 54.125 54.840 0.170 0.000 0.877 78 L CB 1.929 44.297 42.059 0.515 0.000 1.461 78 L HN 0.506 nan 8.230 nan 0.000 0.413 79 S N 2.135 118.043 115.700 0.347 0.000 2.543 79 S HA 0.479 4.952 4.470 0.004 0.000 0.299 79 S C -1.401 173.222 174.600 0.039 0.000 1.125 79 S CA -1.447 56.798 58.200 0.075 0.000 1.098 79 S CB 0.513 63.725 63.200 0.021 0.000 1.063 79 S HN 0.679 nan 8.310 nan 0.000 0.493 80 P HA -0.161 nan 4.420 nan 0.000 0.216 80 P C 1.656 179.055 177.300 0.166 0.000 1.150 80 P CA 0.673 63.821 63.100 0.080 0.000 0.837 80 P CB 0.062 31.826 31.700 0.106 0.000 0.786 81 L N 0.226 121.521 121.223 0.119 0.000 2.079 81 L HA -0.106 4.236 4.340 0.004 0.000 0.210 81 L C 2.618 179.585 176.870 0.162 0.000 1.081 81 L CA 2.132 57.081 54.840 0.181 0.000 0.752 81 L CB -1.713 40.400 42.059 0.089 0.000 0.896 81 L HN -0.076 nan 8.230 nan 0.000 0.433 82 S N -0.814 114.943 115.700 0.096 0.000 2.368 82 S HA -0.090 4.382 4.470 0.004 0.000 0.224 82 S C 1.963 176.616 174.600 0.089 0.000 1.029 82 S CA 1.459 59.737 58.200 0.131 0.000 0.988 82 S CB -0.384 62.964 63.200 0.247 0.000 0.838 82 S HN 0.539 nan 8.310 nan 0.000 0.462 83 I N 0.485 121.065 120.570 0.015 0.000 2.286 83 I HA -0.089 4.084 4.170 0.004 0.000 0.245 83 I C 2.703 178.860 176.117 0.067 0.000 1.104 83 I CA 0.953 62.274 61.300 0.034 0.000 1.397 83 I CB -0.574 37.359 38.000 -0.112 0.000 1.072 83 I HN 0.267 nan 8.210 nan 0.000 0.417 84 S N 0.240 115.960 115.700 0.033 0.000 2.365 84 S HA -0.232 4.241 4.470 0.004 0.000 0.225 84 S C 2.115 176.416 174.600 -0.498 0.000 1.039 84 S CA 2.375 60.467 58.200 -0.180 0.000 1.033 84 S CB -0.329 62.926 63.200 0.092 0.000 0.887 84 S HN 0.454 nan 8.310 nan 0.000 0.447 85 T N 2.053 116.265 114.554 -0.570 0.000 2.674 85 T HA -0.055 4.298 4.350 0.004 0.000 0.265 85 T C 1.993 176.356 174.700 -0.562 0.000 1.039 85 T CA 1.369 62.989 62.100 -0.800 0.000 1.150 85 T CB -0.796 67.890 68.868 -0.304 0.000 0.864 85 T HN 0.514 nan 8.240 nan 0.000 0.427 86 A N 1.449 124.077 122.820 -0.320 0.000 1.837 86 A HA -0.114 4.209 4.320 0.004 0.000 0.216 86 A C 1.975 179.246 177.584 -0.522 0.000 1.210 86 A CA 1.908 53.715 52.037 -0.383 0.000 0.632 86 A CB -1.374 17.545 19.000 -0.135 0.000 0.843 86 A HN 0.449 nan 8.150 nan 0.000 0.448 87 F N 0.293 119.944 119.950 -0.498 0.000 2.192 87 F HA -0.169 4.361 4.527 0.004 0.000 0.301 87 F C 2.765 178.233 175.800 -0.553 0.000 1.079 87 F CA 1.033 58.682 58.000 -0.584 0.000 1.303 87 F CB -0.625 37.804 39.000 -0.952 0.000 1.024 87 F HN 0.268 nan 8.300 nan 0.000 0.494 88 A N -0.544 122.015 122.820 -0.435 0.000 2.076 88 A HA -0.203 4.120 4.320 0.004 0.000 0.220 88 A C 2.253 179.583 177.584 -0.424 0.000 1.160 88 A CA 1.321 53.075 52.037 -0.471 0.000 0.653 88 A CB -0.485 18.080 19.000 -0.725 0.000 0.801 88 A HN 0.207 nan 8.150 nan 0.000 0.455 89 M N -0.456 118.870 119.600 -0.456 0.000 2.153 89 M HA -0.107 4.375 4.480 0.004 0.000 0.257 89 M C 2.684 178.864 176.300 -0.201 0.000 1.107 89 M CA 2.284 57.371 55.300 -0.355 0.000 1.109 89 M CB -1.886 30.392 32.600 -0.537 0.000 1.240 89 M HN 0.686 nan 8.290 nan 0.000 0.436 90 T N 0.071 114.482 114.554 -0.239 0.000 2.736 90 T HA -0.264 4.089 4.350 0.004 0.000 0.265 90 T C 1.528 176.129 174.700 -0.165 0.000 1.031 90 T CA 2.830 64.807 62.100 -0.206 0.000 1.155 90 T CB -1.036 67.659 68.868 -0.287 0.000 0.849 90 T HN 0.441 nan 8.240 nan 0.000 0.471 91 K N 0.408 120.702 120.400 -0.175 0.000 2.773 91 K HA 0.460 4.783 4.320 0.004 0.000 0.222 91 K C 1.675 178.177 176.600 -0.164 0.000 0.985 91 K CA 0.994 57.191 56.287 -0.149 0.000 1.126 91 K CB -0.922 31.492 32.500 -0.144 0.000 0.919 91 K HN 0.589 nan 8.250 nan 0.000 0.487 92 L N -2.747 118.409 121.223 -0.112 0.000 2.717 92 L HA 0.454 4.797 4.340 0.004 0.000 0.239 92 L C 1.843 178.705 176.870 -0.014 0.000 1.086 92 L CA 1.316 56.127 54.840 -0.049 0.000 0.897 92 L CB 0.925 43.056 42.059 0.119 0.000 1.214 92 L HN 0.209 nan 8.230 nan 0.000 0.508 93 G N -0.680 108.066 108.800 -0.091 0.000 3.274 93 G HA2 0.478 4.441 3.960 0.004 0.000 0.250 93 G HA3 0.478 4.441 3.960 0.004 0.000 0.250 93 G C 0.416 175.240 174.900 -0.127 0.000 1.024 93 G CA 0.436 45.446 45.100 -0.151 0.000 0.840 93 G HN 0.431 nan 8.290 nan 0.000 0.522 94 A N -0.492 122.263 122.820 -0.108 0.000 2.332 94 A HA 0.661 4.984 4.320 0.004 0.000 0.258 94 A C -0.400 177.155 177.584 -0.049 0.000 1.087 94 A CA -0.206 51.779 52.037 -0.086 0.000 0.802 94 A CB 0.801 19.749 19.000 -0.087 0.000 1.042 94 A HN 0.550 nan 8.150 nan 0.000 0.489 95 c N 1.274 119.855 118.600 -0.032 0.000 3.239 95 c HA 0.628 5.201 4.570 0.004 0.000 0.329 95 c C 0.263 174.360 174.090 0.011 0.000 1.252 95 c CA 0.031 56.359 56.329 -0.002 0.000 1.323 95 c CB 0.772 43.276 42.510 -0.009 0.000 1.663 95 c HN 1.352 nan 8.230 nan 0.000 0.487 96 N N 1.582 120.307 118.700 0.042 0.000 1.476 96 N HA -0.170 4.573 4.740 0.004 0.000 0.130 96 N C 0.598 176.140 175.510 0.053 0.000 0.863 96 N CA 1.561 54.640 53.050 0.049 0.000 0.896 96 N CB -0.921 37.581 38.487 0.025 0.000 1.018 96 N HN 0.893 nan 8.380 nan 0.000 0.624 97 D N -0.056 120.368 120.400 0.039 0.000 2.133 97 D HA -0.111 4.532 4.640 0.004 0.000 0.195 97 D C 1.517 177.823 176.300 0.010 0.000 0.997 97 D CA 2.367 56.387 54.000 0.033 0.000 0.840 97 D CB -0.540 40.276 40.800 0.026 0.000 0.947 97 D HN 0.573 nan 8.370 nan 0.000 0.452 98 T N 1.316 115.867 114.554 -0.005 0.000 2.788 98 T HA -0.150 4.203 4.350 0.004 0.000 0.268 98 T C 1.946 176.623 174.700 -0.038 0.000 1.044 98 T CA 0.494 62.577 62.100 -0.028 0.000 1.139 98 T CB -0.234 68.606 68.868 -0.047 0.000 0.867 98 T HN 0.041 nan 8.240 nan 0.000 0.454 99 L N 0.819 122.024 121.223 -0.031 0.000 2.109 99 L HA 0.055 4.398 4.340 0.004 0.000 0.207 99 L C 2.541 179.313 176.870 -0.163 0.000 1.086 99 L CA 1.654 56.458 54.840 -0.060 0.000 0.760 99 L CB -0.682 41.376 42.059 -0.002 0.000 0.910 99 L HN 0.191 nan 8.230 nan 0.000 0.437 100 Q N -0.888 118.845 119.800 -0.112 0.000 2.030 100 Q HA -0.267 4.075 4.340 0.004 0.000 0.204 100 Q C 2.188 178.080 176.000 -0.180 0.000 0.986 100 Q CA 2.273 57.953 55.803 -0.204 0.000 0.843 100 Q CB -0.098 28.684 28.738 0.074 0.000 0.904 100 Q HN 0.660 nan 8.270 nan 0.000 0.420 101 Q N 0.041 119.798 119.800 -0.071 0.000 2.084 101 Q HA -0.165 4.178 4.340 0.004 0.000 0.202 101 Q C 2.304 178.281 176.000 -0.038 0.000 0.978 101 Q CA 1.130 56.908 55.803 -0.041 0.000 0.844 101 Q CB -0.112 28.622 28.738 -0.006 0.000 0.898 101 Q HN 0.412 nan 8.270 nan 0.000 0.426 102 L N -0.039 121.170 121.223 -0.024 0.000 1.989 102 L HA -0.232 4.110 4.340 0.004 0.000 0.211 102 L C 2.542 179.438 176.870 0.043 0.000 1.071 102 L CA 0.938 55.812 54.840 0.057 0.000 0.749 102 L CB -0.368 41.713 42.059 0.036 0.000 0.890 102 L HN 0.377 nan 8.230 nan 0.000 0.431 103 M N -0.458 119.097 119.600 -0.076 0.000 2.073 103 M HA -0.257 4.226 4.480 0.004 0.000 0.258 103 M C 2.124 178.364 176.300 -0.101 0.000 1.070 103 M CA 1.843 57.082 55.300 -0.103 0.000 1.103 103 M CB -1.234 31.030 32.600 -0.560 0.000 1.321 103 M HN 0.267 nan 8.290 nan 0.000 0.405 104 E N -0.324 119.791 120.200 -0.143 0.000 2.031 104 E HA -0.151 4.202 4.350 0.004 0.000 0.193 104 E C 2.118 178.666 176.600 -0.088 0.000 0.994 104 E CA 1.437 57.794 56.400 -0.072 0.000 0.800 104 E CB -0.203 29.472 29.700 -0.042 0.000 0.752 104 E HN 0.255 nan 8.360 nan 0.000 0.447 105 V N 0.888 120.734 119.914 -0.113 0.000 2.219 105 V HA -0.263 3.859 4.120 0.004 0.000 0.248 105 V C 1.885 177.774 176.094 -0.341 0.000 1.053 105 V CA 1.858 64.034 62.300 -0.206 0.000 1.009 105 V CB -0.611 31.054 31.823 -0.263 0.000 0.636 105 V HN 0.213 nan 8.190 nan 0.000 0.445 106 F N 0.365 119.978 119.950 -0.561 0.000 2.805 106 F HA 0.101 4.631 4.527 0.004 0.000 0.301 106 F C 1.369 176.695 175.800 -0.790 0.000 1.196 106 F CA 0.523 57.899 58.000 -1.040 0.000 1.439 106 F CB -0.676 37.172 39.000 -1.920 0.000 1.117 106 F HN 0.096 nan 8.300 nan 0.000 0.581 107 K N -2.341 117.916 120.400 -0.238 0.000 3.341 107 K HA -0.238 4.084 4.320 0.004 0.000 0.305 107 K C 0.735 177.376 176.600 0.067 0.000 1.270 107 K CA 0.499 56.756 56.287 -0.051 0.000 0.897 107 K CB -2.480 30.031 32.500 0.019 0.000 1.264 107 K HN 0.213 nan 8.250 nan 0.000 0.468 108 F N 0.821 120.797 119.950 0.044 0.000 2.333 108 F HA -0.102 4.428 4.527 0.004 0.000 0.300 108 F C 1.985 177.808 175.800 0.038 0.000 1.083 108 F CA 1.572 59.592 58.000 0.034 0.000 1.395 108 F CB -0.508 38.488 39.000 -0.007 0.000 1.056 108 F HN 0.303 nan 8.300 nan 0.000 0.529 109 D N -1.247 119.281 120.400 0.212 0.000 2.317 109 D HA -0.094 4.549 4.640 0.004 0.000 0.211 109 D C 1.164 177.552 176.300 0.148 0.000 0.966 109 D CA 1.008 55.121 54.000 0.189 0.000 0.876 109 D CB -1.441 39.470 40.800 0.186 0.000 0.927 109 D HN 0.236 nan 8.370 nan 0.000 0.519 110 T N -0.470 114.157 114.554 0.122 0.000 3.341 110 T HA 0.432 4.785 4.350 0.004 0.000 0.234 110 T C 0.662 175.410 174.700 0.080 0.000 0.890 110 T CA -0.801 61.352 62.100 0.089 0.000 0.952 110 T CB -1.429 67.479 68.868 0.066 0.000 1.146 110 T HN 0.428 nan 8.240 nan 0.000 0.591 111 I N -2.970 117.651 120.570 0.087 0.000 3.102 111 I HA 0.707 4.880 4.170 0.004 0.000 0.310 111 I C -0.004 176.141 176.117 0.046 0.000 1.246 111 I CA -1.475 59.859 61.300 0.057 0.000 0.979 111 I CB 1.859 39.890 38.000 0.051 0.000 1.267 111 I HN 0.137 nan 8.210 nan 0.000 0.451 112 S N 1.196 116.905 115.700 0.016 0.000 2.553 112 S HA -0.012 4.461 4.470 0.004 0.000 0.271 112 S C 0.772 175.385 174.600 0.023 0.000 1.362 112 S CA 0.378 58.585 58.200 0.011 0.000 1.010 112 S CB 0.723 63.912 63.200 -0.019 0.000 0.865 112 S HN 0.885 nan 8.310 nan 0.000 0.543 113 E N 0.669 120.886 120.200 0.029 0.000 2.047 113 E HA -0.156 4.197 4.350 0.004 0.000 0.191 113 E C 2.026 178.656 176.600 0.050 0.000 0.987 113 E CA 0.842 57.267 56.400 0.041 0.000 0.799 113 E CB -0.114 29.605 29.700 0.032 0.000 0.752 113 E HN 0.609 nan 8.360 nan 0.000 0.449 114 K N 0.286 120.715 120.400 0.048 0.000 1.985 114 K HA -0.113 4.210 4.320 0.004 0.000 0.210 114 K C 2.139 178.825 176.600 0.143 0.000 1.047 114 K CA 1.623 57.966 56.287 0.093 0.000 0.932 114 K CB -0.567 31.985 32.500 0.088 0.000 0.716 114 K HN 0.079 nan 8.250 nan 0.000 0.439 115 T N 0.627 115.183 114.554 0.004 0.000 2.803 115 T HA -0.133 4.220 4.350 0.004 0.000 0.269 115 T C 1.934 176.687 174.700 0.088 0.000 1.052 115 T CA 1.757 63.794 62.100 -0.104 0.000 1.136 115 T CB -0.232 68.424 68.868 -0.353 0.000 0.864 115 T HN 0.294 nan 8.240 nan 0.000 0.467 116 S N 0.484 116.216 115.700 0.052 0.000 2.387 116 S HA -0.115 4.357 4.470 0.004 0.000 0.226 116 S C 1.787 176.397 174.600 0.016 0.000 1.026 116 S CA 0.939 59.159 58.200 0.032 0.000 0.972 116 S CB -0.357 62.880 63.200 0.061 0.000 0.814 116 S HN 0.392 nan 8.310 nan 0.000 0.477 117 D N 1.074 121.510 120.400 0.059 0.000 2.084 117 D HA -0.039 4.603 4.640 0.004 0.000 0.196 117 D C 0.920 177.234 176.300 0.023 0.000 0.985 117 D CA 0.945 54.964 54.000 0.032 0.000 0.826 117 D CB -0.209 40.627 40.800 0.059 0.000 0.978 117 D HN 0.514 nan 8.370 nan 0.000 0.456 118 Q N 0.795 120.707 119.800 0.187 0.000 2.620 118 Q HA 0.118 4.461 4.340 0.004 0.000 0.333 118 Q C 1.374 177.666 176.000 0.487 0.000 1.017 118 Q CA -0.247 55.765 55.803 0.349 0.000 0.962 118 Q CB 0.655 29.570 28.738 0.295 0.000 1.297 118 Q HN 0.280 nan 8.270 nan 0.000 0.419 119 I N 1.139 121.823 120.570 0.190 0.000 2.142 119 I HA -0.322 3.850 4.170 0.004 0.000 0.240 119 I C 2.447 178.756 176.117 0.320 0.000 1.078 119 I CA 1.926 63.321 61.300 0.159 0.000 1.343 119 I CB -0.175 37.683 38.000 -0.236 0.000 1.046 119 I HN 0.506 nan 8.210 nan 0.000 0.405 120 H N -1.481 117.612 119.070 0.039 0.000 2.394 120 H HA -0.268 4.291 4.556 0.004 0.000 0.297 120 H C 2.194 177.588 175.328 0.110 0.000 1.113 120 H CA 1.764 57.825 56.048 0.022 0.000 1.277 120 H CB -1.062 28.668 29.762 -0.053 0.000 1.370 120 H HN 0.468 nan 8.280 nan 0.000 0.506 121 F N 1.908 121.965 119.950 0.179 0.000 2.060 121 F HA -0.075 4.455 4.527 0.005 0.000 0.295 121 F C 1.900 177.642 175.800 -0.097 0.000 1.120 121 F CA 0.945 58.857 58.000 -0.146 0.000 1.205 121 F CB -0.668 38.135 39.000 -0.328 0.000 0.986 121 F HN -0.019 nan 8.300 nan 0.000 0.470 122 F N -0.575 119.392 119.950 0.028 0.000 2.236 122 F HA -0.199 4.330 4.527 0.004 0.000 0.302 122 F C 2.210 177.908 175.800 -0.170 0.000 1.073 122 F CA 1.312 59.239 58.000 -0.122 0.000 1.336 122 F CB -1.173 37.828 39.000 0.001 0.000 1.040 122 F HN 0.001 nan 8.300 nan 0.000 0.507 123 F N 0.018 119.991 119.950 0.038 0.000 2.113 123 F HA -0.150 4.380 4.527 0.004 0.000 0.297 123 F C 2.477 178.240 175.800 -0.062 0.000 1.103 123 F CA 1.269 59.271 58.000 0.004 0.000 1.248 123 F CB -0.948 38.053 39.000 0.002 0.000 0.999 123 F HN -0.078 nan 8.300 nan 0.000 0.475 124 A N 0.228 123.081 122.820 0.055 0.000 1.908 124 A HA -0.251 4.072 4.320 0.004 0.000 0.218 124 A C 2.315 179.804 177.584 -0.157 0.000 1.181 124 A CA 2.716 54.718 52.037 -0.057 0.000 0.627 124 A CB -1.375 17.532 19.000 -0.156 0.000 0.818 124 A HN 0.335 nan 8.150 nan 0.000 0.445 125 K N -0.513 119.694 120.400 -0.322 0.000 2.063 125 K HA -0.031 4.291 4.320 0.004 0.000 0.208 125 K C 1.984 178.520 176.600 -0.107 0.000 1.048 125 K CA 1.785 57.909 56.287 -0.273 0.000 0.928 125 K CB -1.275 31.018 32.500 -0.346 0.000 0.713 125 K HN 0.573 nan 8.250 nan 0.000 0.442 126 L N 1.440 122.612 121.223 -0.085 0.000 2.191 126 L HA -0.071 4.271 4.340 0.004 0.000 0.212 126 L C 1.859 178.713 176.870 -0.027 0.000 1.103 126 L CA 1.611 56.410 54.840 -0.069 0.000 0.769 126 L CB -0.395 41.562 42.059 -0.169 0.000 0.908 126 L HN 0.442 nan 8.230 nan 0.000 0.438 127 N N -1.006 117.695 118.700 0.002 0.000 2.109 127 N HA -0.181 4.562 4.740 0.004 0.000 0.188 127 N C 1.909 177.424 175.510 0.010 0.000 1.034 127 N CA 1.602 54.670 53.050 0.031 0.000 0.846 127 N CB -0.525 38.001 38.487 0.066 0.000 1.010 127 N HN 0.418 nan 8.380 nan 0.000 0.425 128 c N 1.304 119.897 118.600 -0.012 0.000 2.392 128 c HA -0.169 4.404 4.570 0.004 0.000 0.276 128 c C 2.887 176.977 174.090 0.001 0.000 1.212 128 c CA 1.032 57.354 56.329 -0.012 0.000 1.791 128 c CB -0.970 41.520 42.510 -0.034 0.000 2.063 128 c HN 0.448 nan 8.230 nan 0.000 0.481 129 R N -0.061 120.439 120.500 0.000 0.000 2.052 129 R HA -0.035 4.307 4.340 0.004 0.000 0.226 129 R C 2.429 178.740 176.300 0.019 0.000 1.145 129 R CA 1.815 57.922 56.100 0.012 0.000 0.952 129 R CB -0.705 29.604 30.300 0.015 0.000 0.847 129 R HN 0.371 nan 8.270 nan 0.000 0.431 130 L N -0.406 120.825 121.223 0.012 0.000 2.351 130 L HA -0.128 4.214 4.340 0.004 0.000 0.220 130 L C 2.755 179.641 176.870 0.027 0.000 1.127 130 L CA 2.590 57.437 54.840 0.011 0.000 0.786 130 L CB -2.458 39.598 42.059 -0.005 0.000 0.914 130 L HN 0.627 nan 8.230 nan 0.000 0.443 131 Y N -1.576 118.743 120.300 0.031 0.000 2.503 131 Y HA 0.338 4.891 4.550 0.004 0.000 0.277 131 Y C 2.496 178.420 175.900 0.040 0.000 1.102 131 Y CA 0.805 58.931 58.100 0.044 0.000 1.261 131 Y CB -0.051 38.431 38.460 0.037 0.000 1.096 131 Y HN 0.377 nan 8.280 nan 0.000 0.546 132 R N 1.988 122.507 120.500 0.031 0.000 2.369 132 R HA 0.082 4.424 4.340 0.004 0.000 0.200 132 R C 1.377 177.700 176.300 0.038 0.000 1.046 132 R CA 0.708 56.825 56.100 0.029 0.000 1.057 132 R CB -1.270 29.045 30.300 0.024 0.000 0.888 132 R HN 0.476 nan 8.270 nan 0.000 0.474 133 K N 0.556 120.985 120.400 0.049 0.000 3.233 133 K HA 0.521 4.843 4.320 0.004 0.000 0.283 133 K C 0.477 177.119 176.600 0.070 0.000 1.209 133 K CA 0.509 56.834 56.287 0.063 0.000 1.197 133 K CB -1.602 30.940 32.500 0.071 0.000 1.431 133 K HN 0.504 nan 8.250 nan 0.000 0.326 138 S N 0.505 116.194 115.700 -0.018 0.000 2.593 138 S HA 0.541 5.013 4.470 0.004 0.000 0.300 138 S C 0.286 174.790 174.600 -0.161 0.000 1.267 138 S CA 1.158 59.278 58.200 -0.134 0.000 1.065 138 S CB -1.057 62.047 63.200 -0.159 0.000 0.807 138 S HN 1.775 nan 8.310 nan 0.000 0.499 139 K N 1.694 121.944 120.400 -0.250 0.000 2.130 139 K HA 0.739 5.061 4.320 0.004 0.000 0.268 139 K C -0.554 175.882 176.600 -0.273 0.000 0.983 139 K CA -0.617 55.557 56.287 -0.189 0.000 0.893 139 K CB 1.152 33.561 32.500 -0.152 0.000 1.066 139 K HN 1.245 nan 8.250 nan 0.000 0.450 140 L N 3.171 124.361 121.223 -0.055 0.000 2.387 140 L HA 0.426 4.768 4.340 0.004 0.000 0.259 140 L C -0.145 176.723 176.870 -0.002 0.000 1.050 140 L CA -0.787 54.105 54.840 0.085 0.000 0.922 140 L CB 1.071 43.330 42.059 0.334 0.000 1.280 140 L HN 0.553 nan 8.230 nan 0.000 0.449 141 V N 4.226 124.036 119.914 -0.174 0.000 2.775 141 V HA 0.869 4.992 4.120 0.004 0.000 0.299 141 V C 0.025 176.147 176.094 0.048 0.000 1.062 141 V CA 0.769 63.010 62.300 -0.098 0.000 1.063 141 V CB 1.364 33.103 31.823 -0.139 0.000 0.994 141 V HN 1.020 nan 8.190 nan 0.000 0.483 142 S N 4.073 119.828 115.700 0.092 0.000 2.607 142 S HA 0.903 5.376 4.470 0.004 0.000 0.273 142 S C -0.664 173.987 174.600 0.085 0.000 1.148 142 S CA -0.353 57.931 58.200 0.139 0.000 0.833 142 S CB 1.834 65.111 63.200 0.128 0.000 1.130 142 S HN 2.223 nan 8.310 nan 0.000 0.470 143 A N 2.127 125.010 122.820 0.105 0.000 2.768 143 A HA 0.637 4.959 4.320 0.004 0.000 0.299 143 A C -1.045 176.681 177.584 0.237 0.000 1.171 143 A CA -0.773 51.303 52.037 0.065 0.000 0.759 143 A CB 0.103 19.053 19.000 -0.083 0.000 1.267 143 A HN 0.687 nan 8.150 nan 0.000 0.421 144 N N 1.000 119.837 118.700 0.229 0.000 2.314 144 N HA 0.894 5.637 4.740 0.004 0.000 0.304 144 N C 0.021 175.616 175.510 0.142 0.000 1.073 144 N CA -0.228 52.935 53.050 0.189 0.000 0.822 144 N CB 2.017 40.488 38.487 -0.026 0.000 1.280 144 N HN 1.021 nan 8.380 nan 0.000 0.489 145 R N 0.356 120.990 120.500 0.225 0.000 2.664 145 R HA 0.493 4.836 4.340 0.004 0.000 0.260 145 R C -1.998 174.473 176.300 0.285 0.000 1.062 145 R CA -0.728 55.431 56.100 0.098 0.000 0.902 145 R CB 0.042 30.183 30.300 -0.264 0.000 1.258 145 R HN 0.417 nan 8.270 nan 0.000 0.465 146 L N 1.962 123.277 121.223 0.154 0.000 2.295 146 L HA 0.744 5.087 4.340 0.004 0.000 0.285 146 L C -0.568 176.381 176.870 0.133 0.000 1.035 146 L CA -0.471 54.466 54.840 0.161 0.000 0.806 146 L CB 1.416 43.494 42.059 0.031 0.000 1.214 146 L HN 0.679 nan 8.230 nan 0.000 0.426 147 F N 1.592 121.478 119.950 -0.107 0.000 2.402 147 F HA 0.660 5.190 4.527 0.004 0.000 0.355 147 F C 0.897 176.647 175.800 -0.084 0.000 1.123 147 F CA -0.704 57.239 58.000 -0.096 0.000 1.021 147 F CB 1.685 40.656 39.000 -0.048 0.000 1.160 147 F HN 0.528 nan 8.300 nan 0.000 0.451 148 G N 1.640 110.455 108.800 0.025 0.000 2.454 148 G HA2 0.341 4.304 3.960 0.004 0.000 0.329 148 G HA3 0.341 4.304 3.960 0.004 0.000 0.329 148 G C -1.870 173.162 174.900 0.220 0.000 1.177 148 G CA -0.585 44.535 45.100 0.033 0.000 0.951 148 G HN 0.513 nan 8.290 nan 0.000 0.485 149 D N -0.134 120.420 120.400 0.257 0.000 2.312 149 D HA 0.163 4.806 4.640 0.004 0.000 0.252 149 D C 1.403 177.822 176.300 0.199 0.000 1.150 149 D CA -0.281 53.839 54.000 0.200 0.000 0.870 149 D CB 1.273 42.153 40.800 0.134 0.000 1.153 149 D HN 0.278 nan 8.370 nan 0.000 0.457 150 K N 1.646 122.107 120.400 0.101 0.000 2.173 150 K HA -0.229 4.094 4.320 0.004 0.000 0.207 150 K C 1.990 178.545 176.600 -0.075 0.000 1.046 150 K CA 1.437 57.722 56.287 -0.002 0.000 0.929 150 K CB -0.105 32.395 32.500 -0.001 0.000 0.720 150 K HN 0.604 nan 8.250 nan 0.000 0.453 151 S N 1.122 116.806 115.700 -0.027 0.000 2.378 151 S HA -0.203 4.269 4.470 0.004 0.000 0.229 151 S C 1.051 175.586 174.600 -0.108 0.000 1.052 151 S CA 0.979 59.152 58.200 -0.045 0.000 1.084 151 S CB -0.724 62.472 63.200 -0.007 0.000 0.950 151 S HN 0.186 nan 8.310 nan 0.000 0.440 152 L N 1.055 122.199 121.223 -0.132 0.000 2.475 152 L HA 0.398 4.741 4.340 0.004 0.000 0.253 152 L C -0.002 176.507 176.870 -0.602 0.000 1.198 152 L CA -0.484 54.217 54.840 -0.232 0.000 0.814 152 L CB 0.279 42.310 42.059 -0.046 0.000 1.134 152 L HN 0.198 nan 8.230 nan 0.000 0.478 153 T N 0.458 114.705 114.554 -0.513 0.000 2.807 153 T HA 0.595 4.948 4.350 0.004 0.000 0.279 153 T C -0.611 173.830 174.700 -0.431 0.000 0.993 153 T CA -0.376 61.384 62.100 -0.567 0.000 0.970 153 T CB 0.926 69.642 68.868 -0.253 0.000 0.950 153 T HN 0.093 nan 8.240 nan 0.000 0.441 154 F N 1.294 121.233 119.950 -0.018 0.000 2.432 154 F HA 0.456 4.986 4.527 0.005 0.000 0.329 154 F C 0.865 176.672 175.800 0.010 0.000 1.076 154 F CA -1.905 56.086 58.000 -0.015 0.000 1.018 154 F CB 0.351 39.355 39.000 0.008 0.000 1.201 154 F HN 0.319 nan 8.300 nan 0.000 0.489 155 N N 1.394 120.222 118.700 0.214 0.000 2.411 155 N HA -0.038 4.705 4.740 0.004 0.000 0.261 155 N C 1.017 176.635 175.510 0.180 0.000 1.248 155 N CA 0.232 53.373 53.050 0.153 0.000 0.885 155 N CB 0.433 39.011 38.487 0.151 0.000 1.062 155 N HN 0.525 nan 8.380 nan 0.000 0.471 156 E N 0.787 121.053 120.200 0.109 0.000 2.347 156 E HA -0.058 4.295 4.350 0.004 0.000 0.196 156 E C 0.976 177.617 176.600 0.068 0.000 1.008 156 E CA 0.947 57.396 56.400 0.082 0.000 0.852 156 E CB 0.114 29.840 29.700 0.043 0.000 0.783 156 E HN 0.709 nan 8.360 nan 0.000 0.505 157 T N -1.771 112.831 114.554 0.081 0.000 3.010 157 T HA -0.058 4.295 4.350 0.004 0.000 0.252 157 T C 1.733 176.474 174.700 0.068 0.000 1.047 157 T CA 0.568 62.701 62.100 0.055 0.000 1.140 157 T CB -0.642 68.257 68.868 0.051 0.000 0.885 157 T HN 0.183 nan 8.240 nan 0.000 0.464 158 Y N 2.655 122.964 120.300 0.014 0.000 2.097 158 Y HA -0.207 4.346 4.550 0.005 0.000 0.282 158 Y C 2.645 178.546 175.900 0.002 0.000 1.152 158 Y CA 1.523 59.628 58.100 0.008 0.000 1.136 158 Y CB -0.548 37.914 38.460 0.002 0.000 0.975 158 Y HN 0.048 nan 8.280 nan 0.000 0.498 159 Q N 0.298 120.110 119.800 0.019 0.000 2.112 159 Q HA -0.239 4.104 4.340 0.004 0.000 0.206 159 Q C 1.934 177.865 176.000 -0.115 0.000 0.987 159 Q CA 1.973 57.740 55.803 -0.060 0.000 0.858 159 Q CB -0.520 28.254 28.738 0.060 0.000 0.905 159 Q HN 0.646 nan 8.270 nan 0.000 0.420 160 D N 0.423 120.781 120.400 -0.070 0.000 2.084 160 D HA -0.080 4.563 4.640 0.004 0.000 0.196 160 D C 2.050 178.288 176.300 -0.103 0.000 0.985 160 D CA 0.812 54.771 54.000 -0.069 0.000 0.826 160 D CB -0.104 40.672 40.800 -0.040 0.000 0.978 160 D HN 0.262 nan 8.370 nan 0.000 0.456 161 I N 1.116 121.608 120.570 -0.130 0.000 2.567 161 I HA -0.220 3.953 4.170 0.004 0.000 0.257 161 I C 2.742 178.742 176.117 -0.194 0.000 1.184 161 I CA 0.838 62.042 61.300 -0.159 0.000 1.451 161 I CB -0.413 37.492 38.000 -0.158 0.000 1.089 161 I HN -0.042 nan 8.210 nan 0.000 0.441 162 S N 1.322 116.869 115.700 -0.255 0.000 2.325 162 S HA -0.118 4.354 4.470 0.004 0.000 0.214 162 S C 2.298 176.839 174.600 -0.098 0.000 1.031 162 S CA 1.433 59.501 58.200 -0.221 0.000 0.972 162 S CB -0.726 62.256 63.200 -0.362 0.000 0.908 162 S HN 0.397 nan 8.310 nan 0.000 0.453 163 E N 0.287 120.425 120.200 -0.104 0.000 2.209 163 E HA 0.030 4.383 4.350 0.004 0.000 0.196 163 E C 2.126 178.694 176.600 -0.053 0.000 0.993 163 E CA 1.540 57.897 56.400 -0.071 0.000 0.819 163 E CB -1.249 28.414 29.700 -0.062 0.000 0.745 163 E HN 0.635 nan 8.360 nan 0.000 0.477 164 L N -1.542 119.646 121.223 -0.059 0.000 2.375 164 L HA 0.504 4.847 4.340 0.004 0.000 0.215 164 L C 2.381 179.234 176.870 -0.028 0.000 1.108 164 L CA 1.453 56.268 54.840 -0.040 0.000 0.830 164 L CB 0.429 42.461 42.059 -0.046 0.000 0.959 164 L HN 0.759 nan 8.230 nan 0.000 0.457 165 V N -3.176 116.718 119.914 -0.033 0.000 3.350 165 V HA 0.249 4.372 4.120 0.004 0.000 0.246 165 V C 1.453 177.588 176.094 0.068 0.000 1.363 165 V CA 0.475 62.768 62.300 -0.012 0.000 1.162 165 V CB -0.184 31.603 31.823 -0.060 0.000 0.947 165 V HN 0.403 nan 8.190 nan 0.000 0.454 166 Y N 2.226 122.468 120.300 -0.095 0.000 2.811 166 Y HA 0.482 5.035 4.550 0.005 0.000 0.330 166 Y C 1.501 177.379 175.900 -0.037 0.000 1.081 166 Y CA -0.358 57.699 58.100 -0.071 0.000 1.408 166 Y CB -0.013 38.383 38.460 -0.107 0.000 1.235 166 Y HN 0.548 nan 8.280 nan 0.000 0.529 167 G N 0.605 109.346 108.800 -0.098 0.000 2.480 167 G HA2 -0.257 3.706 3.960 0.004 0.000 0.246 167 G HA3 -0.257 3.706 3.960 0.004 0.000 0.246 167 G C 0.509 175.347 174.900 -0.103 0.000 1.073 167 G CA 0.350 45.376 45.100 -0.124 0.000 0.643 167 G HN 1.141 nan 8.290 nan 0.000 0.525 168 A N -2.152 120.584 122.820 -0.140 0.000 2.791 168 A HA 1.053 5.376 4.320 0.004 0.000 0.309 168 A C -0.330 177.185 177.584 -0.114 0.000 1.200 168 A CA 0.820 52.789 52.037 -0.113 0.000 0.635 168 A CB -0.049 18.875 19.000 -0.128 0.000 1.393 168 A HN 1.832 nan 8.150 nan 0.000 0.557 169 K N -0.144 120.175 120.400 -0.135 0.000 2.316 169 K HA 0.738 5.061 4.320 0.004 0.000 0.251 169 K C -0.403 176.098 176.600 -0.165 0.000 0.934 169 K CA -0.265 55.948 56.287 -0.122 0.000 0.802 169 K CB 1.241 33.690 32.500 -0.084 0.000 1.171 169 K HN 1.629 nan 8.250 nan 0.000 0.426 170 L N 2.062 123.212 121.223 -0.122 0.000 2.737 170 L HA 0.010 4.353 4.340 0.004 0.000 0.275 170 L C 0.458 177.185 176.870 -0.238 0.000 1.179 170 L CA 0.069 54.792 54.840 -0.195 0.000 0.970 170 L CB 0.599 42.506 42.059 -0.253 0.000 1.268 170 L HN 0.897 nan 8.230 nan 0.000 0.485 171 Q N 7.987 127.527 119.800 -0.434 0.000 2.296 171 Q HA 0.348 4.691 4.340 0.004 0.000 0.263 171 Q C -2.392 173.449 176.000 -0.265 0.000 1.026 171 Q CA -1.463 54.062 55.803 -0.462 0.000 0.912 171 Q CB 1.076 29.268 28.738 -0.910 0.000 1.198 171 Q HN 0.381 nan 8.270 nan 0.000 0.407 172 P HA 0.122 nan 4.420 nan 0.000 0.271 172 P C -0.495 176.829 177.300 0.040 0.000 1.233 172 P CA 0.599 63.770 63.100 0.117 0.000 0.789 172 P CB 0.718 32.502 31.700 0.140 0.000 0.951 173 L N -1.896 119.386 121.223 0.099 0.000 3.189 173 L HA 0.696 5.039 4.340 0.004 0.000 0.167 173 L C 0.571 177.492 176.870 0.085 0.000 1.284 173 L CA 1.311 56.211 54.840 0.100 0.000 0.916 173 L CB -0.882 41.280 42.059 0.172 0.000 1.792 173 L HN 0.529 nan 8.230 nan 0.000 0.559 180 E N 0.071 120.292 120.200 0.034 0.000 2.452 180 E HA 0.032 4.384 4.350 0.004 0.000 0.197 180 E C 1.559 178.179 176.600 0.034 0.000 1.022 180 E CA 0.606 57.024 56.400 0.029 0.000 0.890 180 E CB 0.010 29.722 29.700 0.019 0.000 0.918 180 E HN 0.633 nan 8.360 nan 0.000 0.496 181 Q N -0.029 119.795 119.800 0.039 0.000 2.500 181 Q HA -0.121 4.221 4.340 0.004 0.000 0.213 181 Q C 1.832 177.870 176.000 0.062 0.000 0.974 181 Q CA 1.184 57.014 55.803 0.045 0.000 0.918 181 Q CB -0.084 28.680 28.738 0.043 0.000 0.980 181 Q HN 0.382 nan 8.270 nan 0.000 0.505 182 S N 0.133 115.872 115.700 0.065 0.000 2.345 182 S HA -0.156 4.317 4.470 0.004 0.000 0.219 182 S C 2.036 176.678 174.600 0.071 0.000 1.031 182 S CA 1.070 59.324 58.200 0.090 0.000 0.984 182 S CB -0.381 62.872 63.200 0.088 0.000 0.874 182 S HN 0.253 nan 8.310 nan 0.000 0.451 183 R N 0.930 121.450 120.500 0.034 0.000 2.133 183 R HA 0.009 4.352 4.340 0.004 0.000 0.247 183 R C 2.673 178.986 176.300 0.022 0.000 1.151 183 R CA 1.369 57.469 56.100 0.000 0.000 0.971 183 R CB -1.638 28.654 30.300 -0.013 0.000 0.866 183 R HN 0.734 nan 8.270 nan 0.000 0.447 184 A N 0.732 123.578 122.820 0.044 0.000 1.841 184 A HA 0.079 4.402 4.320 0.004 0.000 0.214 184 A C 2.566 180.213 177.584 0.105 0.000 1.195 184 A CA 1.616 53.688 52.037 0.058 0.000 0.611 184 A CB -1.214 17.818 19.000 0.053 0.000 0.835 184 A HN 0.536 nan 8.150 nan 0.000 0.443 185 A N 0.173 123.074 122.820 0.135 0.000 1.869 185 A HA -0.185 4.138 4.320 0.004 0.000 0.218 185 A C 2.100 179.881 177.584 0.328 0.000 1.203 185 A CA 1.833 54.001 52.037 0.219 0.000 0.638 185 A CB -0.818 18.315 19.000 0.222 0.000 0.831 185 A HN 0.528 nan 8.150 nan 0.000 0.450 186 I N -0.793 119.913 120.570 0.226 0.000 2.104 186 I HA -0.286 3.887 4.170 0.004 0.000 0.218 186 I C 2.173 178.392 176.117 0.169 0.000 1.048 186 I CA 1.620 62.973 61.300 0.088 0.000 1.344 186 I CB -0.966 36.849 38.000 -0.308 0.000 1.116 186 I HN 0.311 nan 8.210 nan 0.000 0.392 187 N N 1.190 119.918 118.700 0.047 0.000 2.182 187 N HA -0.294 4.449 4.740 0.004 0.000 0.200 187 N C 1.705 177.254 175.510 0.066 0.000 0.989 187 N CA 2.662 55.734 53.050 0.037 0.000 0.907 187 N CB -0.845 37.640 38.487 -0.003 0.000 1.048 187 N HN 0.475 nan 8.380 nan 0.000 0.494 188 K N -0.706 119.757 120.400 0.106 0.000 2.365 188 K HA 0.000 4.323 4.320 0.004 0.000 0.197 188 K C 1.750 178.437 176.600 0.144 0.000 1.042 188 K CA 0.852 57.197 56.287 0.096 0.000 0.987 188 K CB -1.130 31.427 32.500 0.096 0.000 0.779 188 K HN 0.468 nan 8.250 nan 0.000 0.484 189 W N 0.048 121.398 121.300 0.083 0.000 2.443 189 W HA -0.014 4.650 4.660 0.005 0.000 0.296 189 W C 1.570 178.140 176.519 0.086 0.000 1.202 189 W CA 0.906 58.321 57.345 0.117 0.000 1.312 189 W CB 0.087 29.696 29.460 0.249 0.000 1.120 189 W HN 0.003 nan 8.180 nan 0.000 0.536 190 V N 0.440 120.351 119.914 -0.005 0.000 2.427 190 V HA -0.275 3.848 4.120 0.004 0.000 0.248 190 V C 2.398 178.373 176.094 -0.197 0.000 1.051 190 V CA 2.109 64.306 62.300 -0.172 0.000 1.048 190 V CB -1.068 30.758 31.823 0.006 0.000 0.666 190 V HN 0.121 nan 8.190 nan 0.000 0.456 191 S N 0.569 116.200 115.700 -0.115 0.000 2.359 191 S HA -0.289 4.183 4.470 0.004 0.000 0.222 191 S C 2.028 176.537 174.600 -0.151 0.000 1.038 191 S CA 1.940 60.072 58.200 -0.113 0.000 1.051 191 S CB -0.672 62.491 63.200 -0.063 0.000 0.944 191 S HN 0.711 nan 8.310 nan 0.000 0.433 192 N N 1.743 120.339 118.700 -0.174 0.000 2.021 192 N HA -0.241 4.502 4.740 0.004 0.000 0.198 192 N C 1.897 177.274 175.510 -0.222 0.000 1.041 192 N CA 2.645 55.583 53.050 -0.186 0.000 0.862 192 N CB -0.579 37.784 38.487 -0.208 0.000 1.048 192 N HN 0.513 nan 8.380 nan 0.000 0.427 193 K N -0.037 120.148 120.400 -0.358 0.000 2.025 193 K HA -0.068 4.254 4.320 0.004 0.000 0.207 193 K C 2.105 178.617 176.600 -0.146 0.000 1.049 193 K CA 1.995 58.104 56.287 -0.297 0.000 0.933 193 K CB -1.851 30.360 32.500 -0.481 0.000 0.714 193 K HN 0.713 nan 8.250 nan 0.000 0.438 194 T N -0.839 113.630 114.554 -0.142 0.000 3.215 194 T HA 0.129 4.482 4.350 0.004 0.000 0.254 194 T C 0.069 174.699 174.700 -0.116 0.000 1.149 194 T CA 0.493 62.551 62.100 -0.069 0.000 1.042 194 T CB -0.717 68.057 68.868 -0.156 0.000 0.966 194 T HN 0.597 nan 8.240 nan 0.000 0.534 195 E N 0.799 120.934 120.200 -0.107 0.000 2.160 195 E HA -0.245 4.108 4.350 0.004 0.000 0.180 195 E C 1.279 177.797 176.600 -0.136 0.000 1.452 195 E CA 0.259 56.600 56.400 -0.100 0.000 0.683 195 E CB -1.643 28.021 29.700 -0.058 0.000 1.072 195 E HN 0.850 nan 8.360 nan 0.000 0.332 196 G N 0.453 109.161 108.800 -0.153 0.000 2.609 196 G HA2 -0.478 3.485 3.960 0.004 0.000 0.235 196 G HA3 -0.478 3.485 3.960 0.004 0.000 0.235 196 G C 1.166 175.906 174.900 -0.268 0.000 1.177 196 G CA 0.498 45.494 45.100 -0.173 0.000 0.707 196 G HN 0.335 nan 8.290 nan 0.000 0.513 197 R N 0.518 120.794 120.500 -0.373 0.000 2.162 197 R HA -0.104 4.239 4.340 0.004 0.000 0.245 197 R C 1.464 177.417 176.300 -0.578 0.000 1.129 197 R CA 1.763 57.471 56.100 -0.653 0.000 0.940 197 R CB -0.928 28.750 30.300 -1.037 0.000 0.875 197 R HN 0.522 nan 8.270 nan 0.000 0.437 198 I N 2.143 122.463 120.570 -0.418 0.000 2.321 198 I HA 0.179 4.352 4.170 0.004 0.000 0.291 198 I C 0.554 176.579 176.117 -0.153 0.000 0.998 198 I CA -0.080 61.076 61.300 -0.239 0.000 1.227 198 I CB 1.194 39.108 38.000 -0.143 0.000 1.368 198 I HN 0.207 nan 8.210 nan 0.000 0.466 199 T N 0.748 115.236 114.554 -0.111 0.000 2.804 199 T HA 0.340 4.693 4.350 0.004 0.000 0.290 199 T C -0.152 174.520 174.700 -0.048 0.000 1.099 199 T CA -0.801 61.254 62.100 -0.076 0.000 1.011 199 T CB 1.760 70.579 68.868 -0.082 0.000 1.291 199 T HN 0.535 nan 8.240 nan 0.000 0.523 200 D N 0.604 120.980 120.400 -0.040 0.000 2.859 200 D HA -0.147 4.496 4.640 0.004 0.000 0.215 200 D C 1.416 177.687 176.300 -0.048 0.000 1.253 200 D CA 0.280 54.255 54.000 -0.041 0.000 0.673 200 D CB -0.402 40.376 40.800 -0.037 0.000 0.941 200 D HN 0.468 nan 8.370 nan 0.000 0.394 201 V N 0.283 120.169 119.914 -0.047 0.000 2.223 201 V HA -0.190 3.933 4.120 0.004 0.000 0.244 201 V C 1.584 177.601 176.094 -0.129 0.000 1.045 201 V CA 1.545 63.818 62.300 -0.045 0.000 1.000 201 V CB -0.201 31.615 31.823 -0.011 0.000 0.635 201 V HN 0.352 nan 8.190 nan 0.000 0.445 202 I N 1.291 121.742 120.570 -0.199 0.000 2.499 202 I HA 0.366 4.538 4.170 0.004 0.000 0.296 202 I C -1.990 173.976 176.117 -0.253 0.000 0.992 202 I CA -2.169 58.897 61.300 -0.389 0.000 1.297 202 I CB 0.555 38.308 38.000 -0.411 0.000 1.410 202 I HN 0.103 nan 8.210 nan 0.000 0.507 203 P HA 0.129 nan 4.420 nan 0.000 0.286 203 P C -0.052 177.179 177.300 -0.114 0.000 1.293 203 P CA -0.463 62.546 63.100 -0.151 0.000 0.770 203 P CB 0.623 32.241 31.700 -0.137 0.000 1.206 204 S N -1.120 114.540 115.700 -0.068 0.000 2.679 204 S HA 0.035 4.508 4.470 0.004 0.000 0.233 204 S C 0.517 175.099 174.600 -0.031 0.000 0.951 204 S CA -0.020 58.154 58.200 -0.043 0.000 0.973 204 S CB -0.783 62.401 63.200 -0.026 0.000 0.778 204 S HN 0.582 nan 8.310 nan 0.000 0.477 205 E N -0.647 119.528 120.200 -0.040 0.000 3.521 205 E HA 0.553 4.906 4.350 0.004 0.000 0.183 205 E C 0.512 177.108 176.600 -0.006 0.000 0.981 205 E CA -0.196 56.195 56.400 -0.015 0.000 1.349 205 E CB -0.016 29.679 29.700 -0.007 0.000 1.102 205 E HN 0.134 nan 8.360 nan 0.000 0.449 206 A N 0.530 123.338 122.820 -0.020 0.000 2.013 206 A HA 0.566 4.889 4.320 0.004 0.000 0.204 206 A C 1.329 178.967 177.584 0.090 0.000 1.262 206 A CA 0.775 52.832 52.037 0.034 0.000 0.800 206 A CB -0.069 18.882 19.000 -0.081 0.000 0.909 206 A HN 0.492 nan 8.150 nan 0.000 0.472 207 I N 0.859 121.462 120.570 0.055 0.000 2.577 207 I HA 0.643 4.816 4.170 0.004 0.000 0.300 207 I C -0.080 176.069 176.117 0.052 0.000 0.990 207 I CA -0.059 61.281 61.300 0.066 0.000 1.283 207 I CB 0.354 38.386 38.000 0.054 0.000 1.411 207 I HN 0.772 nan 8.210 nan 0.000 0.515 208 N N 0.260 118.993 118.700 0.055 0.000 3.453 208 N HA 0.080 4.823 4.740 0.004 0.000 0.350 208 N C 0.119 175.656 175.510 0.045 0.000 1.449 208 N CA 0.021 53.098 53.050 0.045 0.000 0.863 208 N CB 0.272 38.785 38.487 0.044 0.000 2.022 208 N HN 0.635 nan 8.380 nan 0.000 0.473 209 E N -0.693 119.530 120.200 0.039 0.000 2.533 209 E HA 0.083 4.436 4.350 0.004 0.000 0.201 209 E C 0.149 176.773 176.600 0.040 0.000 1.097 209 E CA 0.927 57.349 56.400 0.036 0.000 0.887 209 E CB -0.521 29.197 29.700 0.030 0.000 0.855 209 E HN 0.560 nan 8.360 nan 0.000 0.540 210 L N -0.356 120.896 121.223 0.048 0.000 3.439 210 L HA 0.412 4.755 4.340 0.004 0.000 0.313 210 L C 1.052 177.960 176.870 0.064 0.000 1.292 210 L CA 0.378 55.250 54.840 0.053 0.000 1.020 210 L CB -0.470 41.621 42.059 0.054 0.000 1.424 210 L HN 0.118 nan 8.230 nan 0.000 0.612 211 T N -0.483 114.111 114.554 0.067 0.000 2.978 211 T HA 0.631 4.984 4.350 0.004 0.000 0.278 211 T C 1.301 176.047 174.700 0.076 0.000 0.945 211 T CA 0.786 62.933 62.100 0.079 0.000 1.070 211 T CB -0.254 68.662 68.868 0.081 0.000 0.948 211 T HN 1.315 nan 8.240 nan 0.000 0.617 212 V N 3.095 123.050 119.914 0.069 0.000 2.403 212 V HA 0.728 4.850 4.120 0.004 0.000 0.228 212 V C 0.734 176.861 176.094 0.055 0.000 1.082 212 V CA 0.480 62.816 62.300 0.060 0.000 1.073 212 V CB -0.385 31.463 31.823 0.043 0.000 0.696 212 V HN 0.703 nan 8.190 nan 0.000 0.485 213 L N 0.284 121.521 121.223 0.024 0.000 2.381 213 L HA 0.751 5.094 4.340 0.004 0.000 0.274 213 L C -0.960 175.898 176.870 -0.021 0.000 0.988 213 L CA -0.969 53.864 54.840 -0.012 0.000 0.824 213 L CB 1.703 43.714 42.059 -0.080 0.000 1.263 213 L HN 0.179 nan 8.230 nan 0.000 0.410 214 V N 5.404 125.320 119.914 0.003 0.000 2.735 214 V HA 0.520 4.643 4.120 0.004 0.000 0.310 214 V C -0.562 175.507 176.094 -0.041 0.000 1.061 214 V CA -0.781 61.500 62.300 -0.031 0.000 0.913 214 V CB 2.059 33.915 31.823 0.055 0.000 1.005 214 V HN 0.528 nan 8.190 nan 0.000 0.428 215 L N 4.313 125.450 121.223 -0.144 0.000 2.307 215 L HA 0.655 4.998 4.340 0.004 0.000 0.282 215 L C -0.430 176.423 176.870 -0.027 0.000 1.051 215 L CA -0.259 54.515 54.840 -0.109 0.000 0.804 215 L CB 1.705 43.604 42.059 -0.267 0.000 1.197 215 L HN 0.437 nan 8.230 nan 0.000 0.431 216 V N 3.113 123.084 119.914 0.096 0.000 2.488 216 V HA 0.375 4.498 4.120 0.004 0.000 0.293 216 V C -0.800 175.431 176.094 0.229 0.000 1.027 216 V CA -0.924 61.472 62.300 0.160 0.000 0.862 216 V CB 1.784 33.656 31.823 0.081 0.000 1.008 216 V HN 0.949 nan 8.190 nan 0.000 0.428 217 N N 1.861 120.703 118.700 0.237 0.000 2.410 217 N HA 0.760 5.503 4.740 0.004 0.000 0.287 217 N C -0.619 175.026 175.510 0.225 0.000 1.044 217 N CA -0.599 52.614 53.050 0.271 0.000 0.881 217 N CB 2.305 40.980 38.487 0.314 0.000 1.405 217 N HN 0.604 nan 8.380 nan 0.000 0.490 218 T N -0.341 114.326 114.554 0.189 0.000 2.906 218 T HA 0.788 5.141 4.350 0.004 0.000 0.295 218 T C -0.573 174.251 174.700 0.207 0.000 1.061 218 T CA -0.754 61.422 62.100 0.126 0.000 1.000 218 T CB 1.216 70.148 68.868 0.107 0.000 1.103 218 T HN 0.694 nan 8.240 nan 0.000 0.486 219 I N 1.649 122.380 120.570 0.269 0.000 3.021 219 I HA 0.730 4.903 4.170 0.004 0.000 0.305 219 I C -2.261 174.230 176.117 0.622 0.000 1.434 219 I CA -1.445 60.117 61.300 0.437 0.000 0.969 219 I CB 2.255 40.520 38.000 0.443 0.000 1.328 219 I HN 1.084 nan 8.210 nan 0.000 0.486 220 Y N 2.923 123.459 120.300 0.393 0.000 2.620 220 Y HA 0.578 5.130 4.550 0.004 0.000 0.331 220 Y C -2.388 173.711 175.900 0.331 0.000 1.173 220 Y CA -1.144 57.151 58.100 0.325 0.000 1.076 220 Y CB 0.822 39.465 38.460 0.306 0.000 1.336 220 Y HN 0.493 nan 8.280 nan 0.000 0.459 221 F N 2.698 122.577 119.950 -0.117 0.000 2.450 221 F HA 0.818 5.348 4.527 0.005 0.000 0.332 221 F C -0.607 175.069 175.800 -0.206 0.000 1.093 221 F CA -0.503 57.385 58.000 -0.187 0.000 1.003 221 F CB 1.623 40.526 39.000 -0.163 0.000 1.151 221 F HN 0.899 nan 8.300 nan 0.000 0.474 222 K N 3.109 122.793 120.400 -1.194 0.000 2.483 222 K HA 0.816 5.138 4.320 0.004 0.000 0.256 222 K C -0.603 175.316 176.600 -1.136 0.000 0.961 222 K CA -0.200 55.565 56.287 -0.870 0.000 0.873 222 K CB 0.921 33.107 32.500 -0.522 0.000 1.107 222 K HN 1.287 nan 8.250 nan 0.000 0.432 223 G N 0.699 109.066 108.800 -0.721 0.000 2.646 223 G HA2 0.601 4.563 3.960 0.004 0.000 0.291 223 G HA3 0.601 4.563 3.960 0.004 0.000 0.291 223 G C -1.447 173.439 174.900 -0.023 0.000 1.445 223 G CA -0.651 44.229 45.100 -0.366 0.000 0.814 223 G HN 0.533 nan 8.290 nan 0.000 0.495 224 L N -0.231 121.044 121.223 0.087 0.000 2.334 224 L HA 0.529 4.872 4.340 0.004 0.000 0.272 224 L C -0.431 176.468 176.870 0.048 0.000 1.020 224 L CA -0.898 53.957 54.840 0.025 0.000 0.812 224 L CB 1.896 43.989 42.059 0.056 0.000 1.264 224 L HN 0.605 nan 8.230 nan 0.000 0.439 225 W N 2.215 123.546 121.300 0.050 0.000 2.266 225 W HA 0.160 4.821 4.660 0.003 0.000 0.317 225 W C 1.446 177.959 176.519 -0.009 0.000 1.310 225 W CA -0.265 57.022 57.345 -0.096 0.000 1.207 225 W CB 0.784 30.191 29.460 -0.087 0.000 1.199 225 W HN 0.595 nan 8.180 nan 0.000 0.544 226 K N 1.818 122.379 120.400 0.269 0.000 2.001 226 K HA -0.215 4.108 4.320 0.004 0.000 0.214 226 K C 1.037 177.701 176.600 0.107 0.000 1.050 226 K CA 1.742 58.129 56.287 0.166 0.000 0.934 226 K CB -0.289 32.297 32.500 0.143 0.000 0.718 226 K HN 0.356 nan 8.250 nan 0.000 0.443 227 S N 1.125 116.870 115.700 0.076 0.000 2.474 227 S HA 0.247 4.720 4.470 0.004 0.000 0.320 227 S C -0.777 173.786 174.600 -0.062 0.000 1.067 227 S CA -0.896 57.281 58.200 -0.038 0.000 1.127 227 S CB 0.838 63.933 63.200 -0.175 0.000 0.971 227 S HN 0.183 nan 8.310 nan 0.000 0.472 228 K N 2.568 122.971 120.400 0.006 0.000 2.234 228 K HA 0.271 4.593 4.320 0.004 0.000 0.251 228 K C -0.631 175.883 176.600 -0.144 0.000 1.011 228 K CA 0.132 56.448 56.287 0.048 0.000 0.889 228 K CB 0.319 32.895 32.500 0.126 0.000 1.011 228 K HN 0.559 nan 8.250 nan 0.000 0.505 229 F N -0.408 119.532 119.950 -0.016 0.000 2.483 229 F HA 0.214 4.743 4.527 0.003 0.000 0.329 229 F C 0.632 176.433 175.800 0.001 0.000 1.064 229 F CA -0.445 57.520 58.000 -0.058 0.000 0.986 229 F CB 1.986 40.936 39.000 -0.083 0.000 1.218 229 F HN 0.282 nan 8.300 nan 0.000 0.484 230 S N 2.896 118.718 115.700 0.204 0.000 2.498 230 S HA 0.355 4.828 4.470 0.004 0.000 0.324 230 S C -1.953 172.723 174.600 0.127 0.000 1.071 230 S CA -1.753 56.528 58.200 0.134 0.000 1.113 230 S CB 1.011 64.268 63.200 0.095 0.000 0.976 230 S HN 0.283 nan 8.310 nan 0.000 0.462 231 P HA -0.135 nan 4.420 nan 0.000 0.218 231 P C 1.044 178.381 177.300 0.060 0.000 1.152 231 P CA 1.805 64.946 63.100 0.069 0.000 0.857 231 P CB 0.045 31.778 31.700 0.055 0.000 0.787 232 E N -0.636 119.601 120.200 0.062 0.000 2.405 232 E HA -0.056 4.297 4.350 0.004 0.000 0.194 232 E C 1.134 177.771 176.600 0.062 0.000 1.149 232 E CA 0.419 56.850 56.400 0.051 0.000 0.933 232 E CB -1.469 28.258 29.700 0.045 0.000 1.028 232 E HN 0.309 nan 8.360 nan 0.000 0.487 233 N N -0.720 118.030 118.700 0.084 0.000 2.142 233 N HA 0.014 4.757 4.740 0.004 0.000 0.233 233 N C -0.579 174.987 175.510 0.094 0.000 1.335 233 N CA 0.079 53.193 53.050 0.106 0.000 0.837 233 N CB 1.491 40.109 38.487 0.219 0.000 1.238 233 N HN 0.183 nan 8.380 nan 0.000 0.501 234 T N 1.484 116.076 114.554 0.064 0.000 2.739 234 T HA 0.369 4.721 4.350 0.004 0.000 0.298 234 T C 0.971 175.690 174.700 0.031 0.000 0.929 234 T CA -0.058 62.068 62.100 0.044 0.000 1.014 234 T CB 1.029 69.909 68.868 0.020 0.000 0.914 234 T HN 0.304 nan 8.240 nan 0.000 0.509 235 R N 2.793 123.315 120.500 0.036 0.000 2.900 235 R HA 0.516 4.859 4.340 0.004 0.000 0.198 235 R C 0.575 176.894 176.300 0.031 0.000 1.053 235 R CA -0.038 56.079 56.100 0.029 0.000 1.132 235 R CB -0.211 30.112 30.300 0.037 0.000 1.041 235 R HN 0.439 nan 8.270 nan 0.000 0.499 236 K N 0.937 121.354 120.400 0.029 0.000 3.209 236 K HA 0.200 4.522 4.320 0.004 0.000 0.202 236 K C -0.749 175.864 176.600 0.022 0.000 1.109 236 K CA -0.052 56.249 56.287 0.023 0.000 0.968 236 K CB 0.237 32.744 32.500 0.012 0.000 0.732 236 K HN 0.735 nan 8.250 nan 0.000 0.450 237 E N 0.344 120.565 120.200 0.036 0.000 2.494 237 E HA 0.020 4.373 4.350 0.004 0.000 0.262 237 E C -0.012 176.582 176.600 -0.009 0.000 1.294 237 E CA 0.333 56.743 56.400 0.017 0.000 1.062 237 E CB 0.583 30.304 29.700 0.036 0.000 0.982 237 E HN 0.127 nan 8.360 nan 0.000 0.495 238 L N 1.141 122.319 121.223 -0.074 0.000 2.325 238 L HA 0.416 4.758 4.340 0.004 0.000 0.278 238 L C -0.796 175.905 176.870 -0.281 0.000 1.023 238 L CA -0.685 54.048 54.840 -0.178 0.000 0.811 238 L CB 0.808 42.697 42.059 -0.284 0.000 1.249 238 L HN 0.386 nan 8.230 nan 0.000 0.431 239 F N 2.128 121.846 119.950 -0.387 0.000 2.444 239 F HA 0.415 4.944 4.527 0.004 0.000 0.342 239 F C -0.796 174.759 175.800 -0.408 0.000 1.121 239 F CA -0.548 57.261 58.000 -0.318 0.000 0.997 239 F CB 1.000 39.929 39.000 -0.118 0.000 1.130 239 F HN 0.188 nan 8.300 nan 0.000 0.454 240 Y N 5.534 125.719 120.300 -0.192 0.000 2.535 240 Y HA 0.318 4.871 4.550 0.005 0.000 0.349 240 Y C 0.282 176.177 175.900 -0.009 0.000 0.992 240 Y CA -0.780 57.272 58.100 -0.079 0.000 1.248 240 Y CB 0.274 38.652 38.460 -0.137 0.000 1.124 240 Y HN 0.359 nan 8.280 nan 0.000 0.520 241 K N 1.361 121.908 120.400 0.245 0.000 2.202 241 K HA 0.372 4.694 4.320 0.004 0.000 0.264 241 K C 1.129 177.805 176.600 0.127 0.000 1.010 241 K CA 0.162 56.579 56.287 0.216 0.000 0.940 241 K CB 1.027 33.629 32.500 0.170 0.000 0.983 241 K HN 0.739 nan 8.250 nan 0.000 0.475 242 A N 2.493 125.369 122.820 0.094 0.000 2.009 242 A HA -0.281 4.041 4.320 0.004 0.000 0.222 242 A C 1.526 179.130 177.584 0.034 0.000 1.175 242 A CA 2.434 54.502 52.037 0.050 0.000 0.651 242 A CB -0.683 18.336 19.000 0.031 0.000 0.815 242 A HN 0.925 nan 8.150 nan 0.000 0.459 243 D N -2.546 117.877 120.400 0.038 0.000 2.149 243 D HA 0.241 4.884 4.640 0.004 0.000 0.201 243 D C 1.385 177.701 176.300 0.027 0.000 0.972 243 D CA 1.642 55.657 54.000 0.025 0.000 0.835 243 D CB -0.592 40.221 40.800 0.023 0.000 0.966 243 D HN 0.806 nan 8.370 nan 0.000 0.476 244 G N -0.802 108.026 108.800 0.046 0.000 3.246 244 G HA2 -0.141 3.821 3.960 0.004 0.000 0.218 244 G HA3 -0.141 3.821 3.960 0.004 0.000 0.218 244 G C 0.248 175.195 174.900 0.078 0.000 0.978 244 G CA -0.331 44.794 45.100 0.043 0.000 0.825 244 G HN 0.150 nan 8.290 nan 0.000 0.546 245 E N 1.042 121.295 120.200 0.089 0.000 2.869 245 E HA 0.721 5.073 4.350 0.004 0.000 0.258 245 E C 0.600 177.302 176.600 0.170 0.000 1.354 245 E CA 0.349 56.813 56.400 0.107 0.000 1.065 245 E CB 0.975 30.717 29.700 0.070 0.000 1.215 245 E HN 0.746 nan 8.360 nan 0.000 0.659 246 S N -1.603 114.173 115.700 0.127 0.000 2.570 246 S HA 0.736 5.209 4.470 0.004 0.000 0.270 246 S C -0.449 174.158 174.600 0.012 0.000 1.149 246 S CA -0.846 57.390 58.200 0.059 0.000 0.837 246 S CB 0.536 63.743 63.200 0.011 0.000 1.124 246 S HN 0.785 nan 8.310 nan 0.000 0.465 247 c N -0.504 118.087 118.600 -0.016 0.000 3.323 247 c HA 0.886 5.458 4.570 0.004 0.000 0.324 247 c C -0.101 173.981 174.090 -0.013 0.000 1.428 247 c CA -0.827 55.498 56.329 -0.006 0.000 1.368 247 c CB 0.847 43.359 42.510 0.004 0.000 1.731 247 c HN 0.870 nan 8.230 nan 0.000 0.455 248 S N 0.792 116.485 115.700 -0.012 0.000 2.499 248 S HA 0.689 5.162 4.470 0.004 0.000 0.275 248 S C 0.108 174.705 174.600 -0.005 0.000 1.257 248 S CA 0.106 58.301 58.200 -0.008 0.000 1.050 248 S CB 0.665 63.860 63.200 -0.008 0.000 0.937 248 S HN 1.345 nan 8.310 nan 0.000 0.490 249 A N 2.610 125.441 122.820 0.019 0.000 2.454 249 A HA 0.709 5.031 4.320 0.004 0.000 0.302 249 A C -0.293 177.312 177.584 0.035 0.000 1.079 249 A CA -0.774 51.277 52.037 0.023 0.000 0.731 249 A CB 1.259 20.305 19.000 0.077 0.000 1.299 249 A HN 0.579 nan 8.150 nan 0.000 0.413 250 S N 1.468 117.181 115.700 0.023 0.000 2.485 250 S HA 0.274 4.746 4.470 0.004 0.000 0.312 250 S C -0.091 174.526 174.600 0.028 0.000 1.102 250 S CA -0.055 58.155 58.200 0.017 0.000 1.066 250 S CB -0.511 62.686 63.200 -0.006 0.000 1.102 250 S HN 0.574 nan 8.310 nan 0.000 0.519 251 M N 4.987 124.621 119.600 0.057 0.000 2.108 251 M HA 0.339 4.822 4.480 0.004 0.000 0.347 251 M C -0.296 176.028 176.300 0.041 0.000 1.326 251 M CA 0.106 55.458 55.300 0.087 0.000 1.126 251 M CB -0.084 32.619 32.600 0.172 0.000 1.606 251 M HN 0.508 nan 8.290 nan 0.000 0.462 252 M N 3.787 123.345 119.600 -0.071 0.000 2.228 252 M HA 0.277 4.760 4.480 0.004 0.000 0.326 252 M C -0.899 175.411 176.300 0.018 0.000 1.122 252 M CA -0.115 55.093 55.300 -0.152 0.000 1.161 252 M CB 0.814 32.996 32.600 -0.698 0.000 1.437 252 M HN 0.640 nan 8.290 nan 0.000 0.465 253 Y N 0.835 121.155 120.300 0.033 0.000 2.553 253 Y HA 0.561 5.112 4.550 0.002 0.000 0.347 253 Y C -1.195 174.777 175.900 0.120 0.000 1.019 253 Y CA -0.689 57.382 58.100 -0.049 0.000 1.032 253 Y CB 1.763 40.103 38.460 -0.199 0.000 1.284 253 Y HN 0.715 nan 8.280 nan 0.000 0.466 254 Q N 3.423 122.577 119.800 -1.078 0.000 2.574 254 Q HA 0.292 4.635 4.340 0.004 0.000 0.265 254 Q C -2.227 173.325 176.000 -0.747 0.000 0.975 254 Q CA -0.650 54.646 55.803 -0.845 0.000 0.923 254 Q CB 1.780 30.104 28.738 -0.690 0.000 1.518 254 Q HN 0.857 nan 8.270 nan 0.000 0.401 255 E N 0.989 120.891 120.200 -0.496 0.000 2.171 255 E HA 0.791 5.144 4.350 0.004 0.000 0.271 255 E C -0.617 175.874 176.600 -0.181 0.000 0.916 255 E CA -0.292 55.954 56.400 -0.257 0.000 0.774 255 E CB 1.948 31.560 29.700 -0.146 0.000 1.128 255 E HN 0.797 nan 8.360 nan 0.000 0.403 256 G N 0.596 109.317 108.800 -0.132 0.000 2.315 256 G HA2 0.421 4.384 3.960 0.004 0.000 0.294 256 G HA3 0.421 4.384 3.960 0.004 0.000 0.294 256 G C -1.348 173.355 174.900 -0.328 0.000 1.300 256 G CA -0.456 44.486 45.100 -0.263 0.000 0.843 256 G HN 0.505 nan 8.290 nan 0.000 0.527 257 K N -0.824 119.262 120.400 -0.523 0.000 2.218 257 K HA 0.844 5.167 4.320 0.004 0.000 0.276 257 K C -1.087 175.032 176.600 -0.800 0.000 1.022 257 K CA -0.188 55.837 56.287 -0.436 0.000 0.946 257 K CB 0.615 32.932 32.500 -0.306 0.000 1.000 257 K HN 0.926 nan 8.250 nan 0.000 0.468 258 F N -0.841 119.058 119.950 -0.085 0.000 2.703 258 F HA 0.359 4.888 4.527 0.003 0.000 0.308 258 F C 0.105 175.897 175.800 -0.013 0.000 1.126 258 F CA -0.891 57.063 58.000 -0.077 0.000 0.959 258 F CB 2.365 41.284 39.000 -0.136 0.000 1.297 258 F HN 0.303 nan 8.300 nan 0.000 0.441 259 R N 1.439 122.083 120.500 0.239 0.000 2.272 259 R HA 0.412 4.754 4.340 0.004 0.000 0.334 259 R C -1.036 175.362 176.300 0.163 0.000 1.117 259 R CA -0.543 55.650 56.100 0.155 0.000 0.966 259 R CB -0.227 30.143 30.300 0.117 0.000 1.049 259 R HN 0.605 nan 8.270 nan 0.000 0.477 260 Y N 0.910 121.222 120.300 0.020 0.000 2.662 260 Y HA 0.782 5.335 4.550 0.005 0.000 0.335 260 Y C -0.505 175.395 175.900 0.001 0.000 1.066 260 Y CA -1.654 56.437 58.100 -0.014 0.000 1.116 260 Y CB 2.040 40.492 38.460 -0.014 0.000 1.308 260 Y HN 0.543 nan 8.280 nan 0.000 0.502 261 R N 2.459 122.276 120.500 -1.138 0.000 3.971 261 R HA 0.249 4.591 4.340 0.004 0.000 0.243 261 R C -2.421 173.396 176.300 -0.804 0.000 1.054 261 R CA -0.728 54.933 56.100 -0.732 0.000 1.243 261 R CB 0.513 30.637 30.300 -0.294 0.000 1.244 261 R HN 0.775 nan 8.270 nan 0.000 0.547 262 R N 4.146 124.355 120.500 -0.485 0.000 2.325 262 R HA 0.617 4.960 4.340 0.004 0.000 0.323 262 R C -0.255 175.911 176.300 -0.223 0.000 1.177 262 R CA 0.345 56.281 56.100 -0.274 0.000 1.018 262 R CB -0.211 30.054 30.300 -0.059 0.000 1.070 262 R HN 0.599 nan 8.270 nan 0.000 0.495 263 V N 2.616 122.340 119.914 -0.318 0.000 3.596 263 V HA 0.623 4.746 4.120 0.004 0.000 0.288 263 V C 0.660 176.655 176.094 -0.165 0.000 1.021 263 V CA -0.372 61.755 62.300 -0.289 0.000 1.020 263 V CB 0.037 31.449 31.823 -0.685 0.000 1.243 263 V HN 0.953 nan 8.190 nan 0.000 0.433 264 A N 0.580 123.375 122.820 -0.040 0.000 2.584 264 A HA 0.363 4.685 4.320 0.004 0.000 0.239 264 A C 0.895 178.484 177.584 0.008 0.000 1.043 264 A CA 1.042 53.103 52.037 0.040 0.000 0.756 264 A CB -0.688 18.408 19.000 0.159 0.000 0.963 264 A HN 1.440 nan 8.150 nan 0.000 0.511 265 E N 0.511 120.715 120.200 0.008 0.000 3.801 265 E HA -0.322 4.030 4.350 0.004 0.000 0.319 265 E C 1.091 177.675 176.600 -0.027 0.000 0.784 265 E CA 1.340 57.742 56.400 0.002 0.000 1.183 265 E CB -1.687 28.029 29.700 0.027 0.000 1.601 265 E HN 2.265 nan 8.360 nan 0.000 0.441 266 G N -0.660 108.107 108.800 -0.055 0.000 2.397 266 G HA2 -0.314 3.648 3.960 0.004 0.000 0.211 266 G HA3 -0.314 3.648 3.960 0.004 0.000 0.211 266 G C 0.409 175.242 174.900 -0.111 0.000 1.077 266 G CA 0.092 45.153 45.100 -0.065 0.000 0.649 266 G HN 0.315 nan 8.290 nan 0.000 0.511 267 T N 3.042 117.511 114.554 -0.141 0.000 2.581 267 T HA 0.200 4.553 4.350 0.004 0.000 0.227 267 T C 0.347 174.888 174.700 -0.264 0.000 1.023 267 T CA 1.216 63.189 62.100 -0.211 0.000 1.158 267 T CB 0.221 68.880 68.868 -0.348 0.000 1.013 267 T HN 0.560 nan 8.240 nan 0.000 0.462 268 Q N 1.943 121.649 119.800 -0.155 0.000 2.257 268 Q HA 0.528 4.871 4.340 0.004 0.000 0.255 268 Q C -0.598 175.383 176.000 -0.031 0.000 0.920 268 Q CA -0.739 55.019 55.803 -0.074 0.000 0.927 268 Q CB 1.878 30.704 28.738 0.148 0.000 1.229 268 Q HN 0.411 nan 8.270 nan 0.000 0.433 269 V N 3.751 123.546 119.914 -0.199 0.000 2.555 269 V HA 0.522 4.645 4.120 0.004 0.000 0.302 269 V C -0.845 175.184 176.094 -0.108 0.000 1.038 269 V CA -0.822 61.402 62.300 -0.126 0.000 0.887 269 V CB 1.738 33.423 31.823 -0.229 0.000 0.991 269 V HN 0.555 nan 8.190 nan 0.000 0.434 270 L N 3.804 124.972 121.223 -0.091 0.000 2.464 270 L HA 0.644 4.987 4.340 0.004 0.000 0.266 270 L C -0.770 175.995 176.870 -0.174 0.000 0.965 270 L CA -0.356 54.340 54.840 -0.241 0.000 0.833 270 L CB 2.047 43.569 42.059 -0.894 0.000 1.296 270 L HN 0.817 nan 8.230 nan 0.000 0.405 271 E N 5.070 125.219 120.200 -0.084 0.000 2.129 271 E HA 0.517 4.870 4.350 0.004 0.000 0.268 271 E C -1.642 174.966 176.600 0.013 0.000 0.900 271 E CA -0.573 55.836 56.400 0.014 0.000 0.755 271 E CB 1.048 30.804 29.700 0.094 0.000 1.117 271 E HN 0.780 nan 8.360 nan 0.000 0.410 272 L N 7.692 128.916 121.223 0.002 0.000 2.276 272 L HA 0.468 4.811 4.340 0.004 0.000 0.286 272 L C -2.100 174.917 176.870 0.245 0.000 1.024 272 L CA -1.974 52.857 54.840 -0.015 0.000 0.826 272 L CB 1.142 42.972 42.059 -0.382 0.000 1.211 272 L HN 0.439 nan 8.230 nan 0.000 0.422 273 P HA 0.297 nan 4.420 nan 0.000 0.282 273 P C -0.917 176.582 177.300 0.332 0.000 1.259 273 P CA -0.409 62.895 63.100 0.339 0.000 0.826 273 P CB 1.137 32.993 31.700 0.261 0.000 1.064 274 F N -0.464 119.680 119.950 0.323 0.000 2.380 274 F HA 0.467 4.997 4.527 0.005 0.000 0.319 274 F C 1.582 177.495 175.800 0.189 0.000 1.113 274 F CA -0.320 57.830 58.000 0.250 0.000 1.056 274 F CB -0.062 39.048 39.000 0.183 0.000 1.289 274 F HN 0.206 nan 8.300 nan 0.000 0.515 275 K N 0.324 120.920 120.400 0.327 0.000 2.489 275 K HA 0.444 4.766 4.320 0.004 0.000 0.278 275 K C 0.925 177.640 176.600 0.191 0.000 1.000 275 K CA 0.341 56.753 56.287 0.208 0.000 1.012 275 K CB -0.782 31.810 32.500 0.153 0.000 0.903 275 K HN 1.336 nan 8.250 nan 0.000 0.485 276 G N 0.814 109.701 108.800 0.144 0.000 2.307 276 G HA2 -0.178 3.785 3.960 0.004 0.000 0.210 276 G HA3 -0.178 3.785 3.960 0.004 0.000 0.210 276 G C 0.467 175.441 174.900 0.122 0.000 1.005 276 G CA 0.673 45.846 45.100 0.122 0.000 0.634 276 G HN 1.336 nan 8.290 nan 0.000 0.496 277 D N 0.953 121.446 120.400 0.154 0.000 2.800 277 D HA -0.104 4.539 4.640 0.004 0.000 0.232 277 D C 0.754 177.133 176.300 0.132 0.000 1.137 277 D CA 1.682 55.769 54.000 0.144 0.000 0.718 277 D CB -0.823 40.039 40.800 0.104 0.000 1.084 277 D HN 0.802 nan 8.370 nan 0.000 0.432 278 D N -0.923 119.563 120.400 0.142 0.000 2.525 278 D HA 0.172 4.814 4.640 0.004 0.000 0.231 278 D C 0.561 176.924 176.300 0.105 0.000 1.216 278 D CA 0.003 54.069 54.000 0.111 0.000 0.813 278 D CB 0.863 41.716 40.800 0.089 0.000 1.108 278 D HN 0.292 nan 8.370 nan 0.000 0.524 279 I N 1.324 121.983 120.570 0.148 0.000 2.644 279 I HA 0.284 4.457 4.170 0.004 0.000 0.291 279 I C -1.011 175.296 176.117 0.316 0.000 1.180 279 I CA -0.386 60.976 61.300 0.103 0.000 1.040 279 I CB 2.459 40.412 38.000 -0.078 0.000 1.255 279 I HN -0.085 nan 8.210 nan 0.000 0.422 280 T N 3.019 117.776 114.554 0.338 0.000 2.868 280 T HA 0.579 4.931 4.350 0.004 0.000 0.306 280 T C -0.945 174.081 174.700 0.544 0.000 1.224 280 T CA -0.826 61.597 62.100 0.539 0.000 1.012 280 T CB 2.190 71.271 68.868 0.354 0.000 1.221 280 T HN 0.560 nan 8.240 nan 0.000 0.499 281 M N 3.194 123.180 119.600 0.642 0.000 2.047 281 M HA 0.558 5.041 4.480 0.004 0.000 0.342 281 M C -1.487 175.056 176.300 0.405 0.000 1.058 281 M CA -0.709 54.944 55.300 0.588 0.000 0.991 281 M CB 0.654 33.709 32.600 0.759 0.000 1.474 281 M HN 0.596 nan 8.290 nan 0.000 0.419 282 V N 6.620 126.772 119.914 0.395 0.000 2.406 282 V HA 0.314 4.437 4.120 0.004 0.000 0.272 282 V C -0.178 176.153 176.094 0.395 0.000 1.043 282 V CA -0.476 62.013 62.300 0.315 0.000 0.915 282 V CB 1.080 33.063 31.823 0.267 0.000 0.988 282 V HN 0.748 nan 8.190 nan 0.000 0.466 283 L N 6.337 127.719 121.223 0.264 0.000 2.334 283 L HA 0.620 4.962 4.340 0.004 0.000 0.275 283 L C -0.272 176.818 176.870 0.368 0.000 1.036 283 L CA -0.070 54.983 54.840 0.355 0.000 0.807 283 L CB 1.499 43.672 42.059 0.191 0.000 1.231 283 L HN 0.443 nan 8.230 nan 0.000 0.438 284 I N 3.487 124.334 120.570 0.462 0.000 2.517 284 I HA 0.237 4.409 4.170 0.004 0.000 0.280 284 I C -1.338 174.968 176.117 0.315 0.000 1.061 284 I CA -0.390 61.111 61.300 0.334 0.000 1.091 284 I CB 1.809 40.022 38.000 0.355 0.000 1.205 284 I HN 0.280 nan 8.210 nan 0.000 0.459 285 L N 10.080 131.428 121.223 0.209 0.000 2.272 285 L HA 0.698 5.040 4.340 0.004 0.000 0.289 285 L C -2.357 174.510 176.870 -0.005 0.000 1.032 285 L CA -1.838 53.053 54.840 0.085 0.000 0.810 285 L CB 0.987 42.928 42.059 -0.196 0.000 1.205 285 L HN 0.213 nan 8.230 nan 0.000 0.422 286 P HA 0.303 nan 4.420 nan 0.000 0.279 286 P C -0.731 176.542 177.300 -0.045 0.000 1.276 286 P CA -0.510 62.581 63.100 -0.014 0.000 0.801 286 P CB 0.541 32.257 31.700 0.027 0.000 1.127 287 K N 0.648 121.021 120.400 -0.045 0.000 2.159 287 K HA 0.137 4.460 4.320 0.004 0.000 0.242 287 K C -1.859 174.709 176.600 -0.054 0.000 1.043 287 K CA -0.246 56.009 56.287 -0.054 0.000 0.856 287 K CB -2.187 30.288 32.500 -0.042 0.000 1.072 287 K HN 0.404 nan 8.250 nan 0.000 0.514 288 P HA 0.026 nan 4.420 nan 0.000 0.220 288 P C 1.594 178.859 177.300 -0.060 0.000 1.152 288 P CA 1.526 64.583 63.100 -0.072 0.000 0.812 288 P CB 0.357 32.004 31.700 -0.087 0.000 0.792 289 E N 0.823 120.994 120.200 -0.049 0.000 2.112 289 E HA -0.100 4.253 4.350 0.004 0.000 0.190 289 E C 1.187 177.772 176.600 -0.025 0.000 0.979 289 E CA 0.712 57.089 56.400 -0.039 0.000 0.814 289 E CB -0.843 28.837 29.700 -0.034 0.000 0.762 289 E HN 0.197 nan 8.360 nan 0.000 0.460 290 K N 1.779 122.168 120.400 -0.018 0.000 2.285 290 K HA 0.251 4.574 4.320 0.004 0.000 0.286 290 K C -0.103 176.499 176.600 0.003 0.000 1.072 290 K CA 0.161 56.446 56.287 -0.003 0.000 0.913 290 K CB 0.800 33.303 32.500 0.005 0.000 1.067 290 K HN 0.381 nan 8.250 nan 0.000 0.479 291 S N 3.696 119.400 115.700 0.006 0.000 2.579 291 S HA -0.028 4.445 4.470 0.004 0.000 0.275 291 S C 1.199 175.818 174.600 0.032 0.000 1.345 291 S CA -0.718 57.489 58.200 0.012 0.000 1.031 291 S CB 0.920 64.124 63.200 0.006 0.000 0.892 291 S HN 0.704 nan 8.310 nan 0.000 0.529 292 L N 2.627 123.874 121.223 0.040 0.000 2.187 292 L HA 0.021 4.363 4.340 0.004 0.000 0.213 292 L C 2.516 179.430 176.870 0.072 0.000 1.100 292 L CA 2.206 57.086 54.840 0.067 0.000 0.765 292 L CB -1.420 40.678 42.059 0.065 0.000 0.904 292 L HN 0.960 nan 8.230 nan 0.000 0.437 293 A N -0.458 122.388 122.820 0.043 0.000 1.972 293 A HA -0.169 4.153 4.320 0.004 0.000 0.219 293 A C 2.554 180.162 177.584 0.039 0.000 1.169 293 A CA 2.171 54.227 52.037 0.031 0.000 0.635 293 A CB -0.804 18.197 19.000 0.002 0.000 0.810 293 A HN 0.455 nan 8.150 nan 0.000 0.446 294 K N -0.621 119.804 120.400 0.043 0.000 2.057 294 K HA 0.077 4.400 4.320 0.004 0.000 0.206 294 K C 1.995 178.644 176.600 0.083 0.000 1.050 294 K CA 1.555 57.871 56.287 0.048 0.000 0.935 294 K CB -1.436 31.088 32.500 0.040 0.000 0.715 294 K HN 0.330 nan 8.250 nan 0.000 0.439 295 V N 2.004 121.986 119.914 0.113 0.000 2.407 295 V HA -0.269 3.853 4.120 0.004 0.000 0.248 295 V C 2.394 178.603 176.094 0.192 0.000 1.055 295 V CA 2.141 64.548 62.300 0.179 0.000 1.049 295 V CB -0.580 31.363 31.823 0.200 0.000 0.662 295 V HN 0.656 nan 8.190 nan 0.000 0.455 296 E N 0.798 121.099 120.200 0.168 0.000 2.118 296 E HA -0.210 4.143 4.350 0.004 0.000 0.195 296 E C 2.287 178.962 176.600 0.125 0.000 0.992 296 E CA 1.607 58.122 56.400 0.192 0.000 0.804 296 E CB -0.281 29.533 29.700 0.190 0.000 0.741 296 E HN 0.681 nan 8.360 nan 0.000 0.458 297 K N 1.597 122.040 120.400 0.072 0.000 2.589 297 K HA -0.102 4.220 4.320 0.004 0.000 0.192 297 K C 1.149 177.769 176.600 0.033 0.000 1.029 297 K CA 1.110 57.415 56.287 0.029 0.000 1.031 297 K CB -0.594 31.909 32.500 0.006 0.000 0.821 297 K HN 0.317 nan 8.250 nan 0.000 0.502 298 E N -0.816 119.420 120.200 0.060 0.000 2.572 298 E HA 0.166 4.519 4.350 0.004 0.000 0.220 298 E C -0.586 176.001 176.600 -0.023 0.000 0.945 298 E CA -0.690 55.729 56.400 0.032 0.000 1.070 298 E CB 0.196 29.941 29.700 0.075 0.000 1.090 298 E HN 0.255 nan 8.360 nan 0.000 0.506 299 L N 2.679 123.909 121.223 0.011 0.000 2.540 299 L HA 0.097 4.439 4.340 0.004 0.000 0.276 299 L C 0.371 177.202 176.870 -0.066 0.000 1.212 299 L CA 1.023 55.837 54.840 -0.044 0.000 0.893 299 L CB 0.307 42.413 42.059 0.078 0.000 1.138 299 L HN 0.099 nan 8.230 nan 0.000 0.491 300 T N 0.474 114.942 114.554 -0.144 0.000 3.159 300 T HA 0.370 4.722 4.350 0.004 0.000 0.343 300 T C -2.243 172.362 174.700 -0.159 0.000 1.364 300 T CA -1.397 60.635 62.100 -0.112 0.000 1.102 300 T CB 1.678 70.483 68.868 -0.104 0.000 1.263 300 T HN 0.198 nan 8.240 nan 0.000 0.477 301 P HA -0.279 nan 4.420 nan 0.000 0.219 301 P C 1.579 178.783 177.300 -0.159 0.000 1.161 301 P CA 1.781 64.808 63.100 -0.121 0.000 0.909 301 P CB 0.119 31.771 31.700 -0.080 0.000 0.793 302 E N -0.595 119.521 120.200 -0.139 0.000 2.038 302 E HA -0.132 4.220 4.350 0.004 0.000 0.195 302 E C 2.125 178.592 176.600 -0.221 0.000 1.000 302 E CA 1.243 57.560 56.400 -0.138 0.000 0.803 302 E CB -1.688 27.953 29.700 -0.098 0.000 0.750 302 E HN 0.157 nan 8.360 nan 0.000 0.448 303 V N 1.777 121.501 119.914 -0.316 0.000 2.626 303 V HA -0.157 3.966 4.120 0.004 0.000 0.252 303 V C 2.366 177.935 176.094 -0.874 0.000 1.067 303 V CA 0.992 62.955 62.300 -0.562 0.000 1.081 303 V CB -0.442 31.030 31.823 -0.585 0.000 0.686 303 V HN 0.178 nan 8.190 nan 0.000 0.468 304 L N -0.040 120.823 121.223 -0.600 0.000 2.044 304 L HA -0.114 4.229 4.340 0.004 0.000 0.205 304 L C 2.435 179.138 176.870 -0.278 0.000 1.075 304 L CA 2.072 56.603 54.840 -0.514 0.000 0.747 304 L CB -0.925 40.910 42.059 -0.374 0.000 0.903 304 L HN 0.372 nan 8.230 nan 0.000 0.435 305 Q N -0.097 119.583 119.800 -0.200 0.000 2.020 305 Q HA -0.235 4.107 4.340 0.004 0.000 0.202 305 Q C 2.227 178.200 176.000 -0.046 0.000 0.982 305 Q CA 2.382 58.127 55.803 -0.096 0.000 0.838 305 Q CB -0.231 28.465 28.738 -0.069 0.000 0.899 305 Q HN 0.407 nan 8.270 nan 0.000 0.423 306 E N -0.812 119.340 120.200 -0.080 0.000 2.136 306 E HA -0.237 4.116 4.350 0.004 0.000 0.202 306 E C 1.457 178.132 176.600 0.126 0.000 1.019 306 E CA 1.805 58.199 56.400 -0.009 0.000 0.819 306 E CB -0.636 29.029 29.700 -0.058 0.000 0.739 306 E HN 0.696 nan 8.360 nan 0.000 0.458 307 W N -0.367 120.903 121.300 -0.051 0.000 2.381 307 W HA 0.090 4.753 4.660 0.005 0.000 0.301 307 W C 2.761 179.244 176.519 -0.060 0.000 1.205 307 W CA 1.444 58.754 57.345 -0.059 0.000 1.285 307 W CB -1.373 28.043 29.460 -0.074 0.000 1.133 307 W HN 0.465 nan 8.180 nan 0.000 0.521 308 L N -0.574 120.753 121.223 0.173 0.000 2.633 308 L HA -0.027 4.315 4.340 0.004 0.000 0.235 308 L C 1.420 178.330 176.870 0.068 0.000 1.163 308 L CA 2.379 57.271 54.840 0.086 0.000 0.859 308 L CB -1.114 40.967 42.059 0.037 0.000 0.973 308 L HN -0.100 nan 8.230 nan 0.000 0.451 309 D N -1.055 119.390 120.400 0.074 0.000 2.431 309 D HA 0.154 4.796 4.640 0.004 0.000 0.227 309 D C 2.216 178.548 176.300 0.054 0.000 1.030 309 D CA 1.159 55.194 54.000 0.058 0.000 0.897 309 D CB 0.424 41.254 40.800 0.051 0.000 1.058 309 D HN 0.697 nan 8.370 nan 0.000 0.500 310 E N 0.822 121.060 120.200 0.062 0.000 2.511 310 E HA 0.074 4.426 4.350 0.004 0.000 0.196 310 E C 1.273 177.882 176.600 0.015 0.000 1.066 310 E CA 0.037 56.461 56.400 0.040 0.000 0.871 310 E CB -0.641 29.086 29.700 0.044 0.000 0.863 310 E HN 0.235 nan 8.360 nan 0.000 0.520 311 L N 0.860 122.094 121.223 0.020 0.000 2.490 311 L HA 0.519 4.862 4.340 0.004 0.000 0.274 311 L C 0.691 177.582 176.870 0.034 0.000 1.201 311 L CA 0.412 55.259 54.840 0.012 0.000 0.869 311 L CB 0.720 42.796 42.059 0.029 0.000 1.123 311 L HN 0.478 nan 8.230 nan 0.000 0.484 312 E N 2.864 123.093 120.200 0.049 0.000 2.356 312 E HA 0.414 4.766 4.350 0.004 0.000 0.275 312 E C -1.003 175.647 176.600 0.083 0.000 0.904 312 E CA -0.790 55.646 56.400 0.059 0.000 0.757 312 E CB 1.406 31.138 29.700 0.053 0.000 1.232 312 E HN 0.681 nan 8.360 nan 0.000 0.442 313 E N 0.659 120.896 120.200 0.061 0.000 2.373 313 E HA 0.572 4.924 4.350 0.004 0.000 0.267 313 E C 0.022 176.654 176.600 0.053 0.000 1.032 313 E CA 0.276 56.708 56.400 0.054 0.000 0.889 313 E CB 0.703 30.412 29.700 0.015 0.000 0.984 313 E HN 0.583 nan 8.360 nan 0.000 0.425 314 M N 1.092 120.721 119.600 0.049 0.000 3.008 314 M HA 0.382 4.865 4.480 0.004 0.000 0.271 314 M C -1.065 175.231 176.300 -0.006 0.000 1.265 314 M CA -0.944 54.373 55.300 0.029 0.000 0.817 314 M CB 1.489 34.123 32.600 0.056 0.000 1.638 314 M HN 0.221 nan 8.290 nan 0.000 0.479 315 M N 3.698 123.285 119.600 -0.021 0.000 2.065 315 M HA 0.525 5.008 4.480 0.004 0.000 0.332 315 M C -1.288 174.990 176.300 -0.036 0.000 0.988 315 M CA -0.308 54.968 55.300 -0.039 0.000 0.944 315 M CB 0.301 32.874 32.600 -0.044 0.000 1.357 315 M HN 0.648 nan 8.290 nan 0.000 0.388 316 L N 0.757 121.963 121.223 -0.028 0.000 2.286 316 L HA 0.920 5.263 4.340 0.004 0.000 0.265 316 L C -0.415 176.438 176.870 -0.028 0.000 1.012 316 L CA -1.078 53.724 54.840 -0.062 0.000 0.818 316 L CB 1.354 43.305 42.059 -0.180 0.000 1.337 316 L HN 0.096 nan 8.230 nan 0.000 0.438 317 V N 0.662 120.563 119.914 -0.021 0.000 3.134 317 V HA 0.549 4.672 4.120 0.004 0.000 0.313 317 V C -0.099 175.977 176.094 -0.030 0.000 1.069 317 V CA -0.427 61.863 62.300 -0.016 0.000 1.048 317 V CB 1.972 33.881 31.823 0.142 0.000 1.119 317 V HN 0.577 nan 8.190 nan 0.000 0.461 318 V N 1.733 121.591 119.914 -0.094 0.000 2.653 318 V HA 0.383 4.506 4.120 0.004 0.000 0.298 318 V C -0.986 175.134 176.094 0.042 0.000 1.097 318 V CA -0.622 61.656 62.300 -0.037 0.000 0.908 318 V CB 1.640 33.290 31.823 -0.289 0.000 1.024 318 V HN 0.852 nan 8.190 nan 0.000 0.435 319 H N 5.637 124.806 119.070 0.166 0.000 2.466 319 H HA 0.733 5.293 4.556 0.005 0.000 0.338 319 H C -0.592 174.809 175.328 0.121 0.000 1.091 319 H CA -0.472 55.676 56.048 0.167 0.000 1.207 319 H CB 2.181 32.022 29.762 0.131 0.000 1.466 319 H HN 0.611 nan 8.280 nan 0.000 0.493 320 M N 5.796 125.477 119.600 0.134 0.000 2.296 320 M HA 0.243 4.726 4.480 0.004 0.000 0.268 320 M C -3.078 173.250 176.300 0.047 0.000 1.048 320 M CA -1.568 53.779 55.300 0.078 0.000 0.966 320 M CB 2.918 35.519 32.600 0.001 0.000 1.912 320 M HN 0.251 nan 8.290 nan 0.000 0.484 321 P HA 0.173 nan 4.420 nan 0.000 0.272 321 P C -1.103 176.298 177.300 0.168 0.000 1.223 321 P CA 0.091 63.307 63.100 0.194 0.000 0.784 321 P CB 0.758 32.645 31.700 0.313 0.000 0.923 322 R N 1.435 121.963 120.500 0.046 0.000 2.652 322 R HA 0.643 4.986 4.340 0.004 0.000 0.271 322 R C -0.008 176.343 176.300 0.085 0.000 1.129 322 R CA -0.056 56.008 56.100 -0.061 0.000 1.200 322 R CB 0.184 30.430 30.300 -0.089 0.000 1.146 322 R HN 0.638 nan 8.270 nan 0.000 0.581 323 F N -4.560 115.352 119.950 -0.064 0.000 2.754 323 F HA 0.552 5.082 4.527 0.005 0.000 0.314 323 F C -1.124 174.578 175.800 -0.163 0.000 1.120 323 F CA -1.275 56.656 58.000 -0.115 0.000 0.975 323 F CB 0.642 39.568 39.000 -0.123 0.000 1.257 323 F HN 0.520 nan 8.300 nan 0.000 0.446 324 R N 1.891 122.423 120.500 0.053 0.000 2.621 324 R HA 0.946 5.289 4.340 0.004 0.000 0.292 324 R C -1.858 174.362 176.300 -0.133 0.000 0.969 324 R CA -0.675 55.328 56.100 -0.162 0.000 0.887 324 R CB 1.819 32.035 30.300 -0.140 0.000 1.180 324 R HN 0.903 nan 8.270 nan 0.000 0.450 325 I N 0.988 121.360 120.570 -0.330 0.000 2.548 325 I HA 0.348 4.521 4.170 0.004 0.000 0.287 325 I C -0.721 175.263 176.117 -0.221 0.000 1.103 325 I CA -0.939 60.230 61.300 -0.218 0.000 1.049 325 I CB 2.703 40.584 38.000 -0.199 0.000 1.232 325 I HN 0.636 nan 8.210 nan 0.000 0.429 326 E N 5.047 125.240 120.200 -0.012 0.000 2.267 326 E HA 0.223 4.576 4.350 0.004 0.000 0.248 326 E C -1.565 175.151 176.600 0.192 0.000 0.899 326 E CA -0.616 55.880 56.400 0.159 0.000 0.764 326 E CB 1.443 31.295 29.700 0.254 0.000 1.227 326 E HN 0.540 nan 8.360 nan 0.000 0.421 327 D N 1.978 122.544 120.400 0.277 0.000 2.198 327 D HA 0.595 5.237 4.640 0.004 0.000 0.245 327 D C -0.265 176.267 176.300 0.387 0.000 1.079 327 D CA -0.087 54.098 54.000 0.307 0.000 0.854 327 D CB 1.714 42.728 40.800 0.357 0.000 1.148 327 D HN 0.626 nan 8.370 nan 0.000 0.456 328 G N 2.649 111.692 108.800 0.406 0.000 2.744 328 G HA2 0.600 4.562 3.960 0.004 0.000 0.286 328 G HA3 0.600 4.562 3.960 0.004 0.000 0.286 328 G C -1.115 174.093 174.900 0.513 0.000 1.497 328 G CA -0.745 44.584 45.100 0.382 0.000 1.070 328 G HN 0.380 nan 8.290 nan 0.000 0.539 329 F N 0.226 120.307 119.950 0.218 0.000 2.741 329 F HA 0.820 5.349 4.527 0.004 0.000 0.313 329 F C -0.285 175.712 175.800 0.329 0.000 1.153 329 F CA -1.502 56.632 58.000 0.224 0.000 0.931 329 F CB 1.615 40.723 39.000 0.180 0.000 1.335 329 F HN 0.454 nan 8.300 nan 0.000 0.460 330 S N 1.027 116.933 115.700 0.344 0.000 2.499 330 S HA 0.435 4.908 4.470 0.004 0.000 0.279 330 S C 0.343 175.047 174.600 0.174 0.000 1.219 330 S CA -0.707 57.648 58.200 0.259 0.000 1.062 330 S CB 0.763 64.124 63.200 0.267 0.000 0.978 330 S HN 0.747 nan 8.310 nan 0.000 0.489 331 L N 4.765 126.032 121.223 0.073 0.000 2.341 331 L HA 0.108 4.451 4.340 0.004 0.000 0.214 331 L C 2.502 179.408 176.870 0.060 0.000 1.115 331 L CA 0.458 55.393 54.840 0.158 0.000 0.820 331 L CB -0.407 41.755 42.059 0.171 0.000 0.944 331 L HN 0.750 nan 8.230 nan 0.000 0.452 332 K N 0.813 121.126 120.400 -0.145 0.000 1.990 332 K HA -0.302 4.020 4.320 0.004 0.000 0.225 332 K C 2.090 178.463 176.600 -0.379 0.000 1.053 332 K CA 2.060 57.967 56.287 -0.633 0.000 0.982 332 K CB -0.174 31.933 32.500 -0.656 0.000 0.734 332 K HN 0.159 nan 8.250 nan 0.000 0.448 333 E N 0.122 120.215 120.200 -0.178 0.000 2.097 333 E HA -0.249 4.103 4.350 0.004 0.000 0.196 333 E C 2.189 178.758 176.600 -0.050 0.000 1.000 333 E CA 1.632 57.977 56.400 -0.092 0.000 0.804 333 E CB -0.017 29.668 29.700 -0.026 0.000 0.740 333 E HN 0.335 nan 8.360 nan 0.000 0.454 334 Q N -0.033 119.768 119.800 0.002 0.000 2.123 334 Q HA 0.015 4.358 4.340 0.004 0.000 0.199 334 Q C 2.268 178.265 176.000 -0.005 0.000 0.966 334 Q CA 0.711 56.517 55.803 0.005 0.000 0.845 334 Q CB -0.103 28.664 28.738 0.048 0.000 0.907 334 Q HN 0.285 nan 8.270 nan 0.000 0.439 335 L N -0.189 121.054 121.223 0.034 0.000 2.044 335 L HA -0.174 4.168 4.340 0.004 0.000 0.205 335 L C 2.307 179.185 176.870 0.012 0.000 1.075 335 L CA 1.097 55.952 54.840 0.025 0.000 0.747 335 L CB -0.461 41.647 42.059 0.082 0.000 0.903 335 L HN 0.266 nan 8.230 nan 0.000 0.435 336 Q N -0.145 119.661 119.800 0.011 0.000 2.096 336 Q HA -0.282 4.060 4.340 0.004 0.000 0.204 336 Q C 1.642 177.644 176.000 0.003 0.000 0.982 336 Q CA 1.918 57.742 55.803 0.037 0.000 0.850 336 Q CB -0.402 28.328 28.738 -0.014 0.000 0.901 336 Q HN 0.400 nan 8.270 nan 0.000 0.422 337 D N 0.117 120.506 120.400 -0.019 0.000 2.311 337 D HA -0.111 4.532 4.640 0.004 0.000 0.212 337 D C 1.459 177.747 176.300 -0.020 0.000 0.972 337 D CA 0.943 54.937 54.000 -0.009 0.000 0.887 337 D CB 0.103 40.900 40.800 -0.004 0.000 0.915 337 D HN 0.195 nan 8.370 nan 0.000 0.497 338 M N -1.974 117.583 119.600 -0.071 0.000 2.465 338 M HA 0.212 4.694 4.480 0.004 0.000 0.249 338 M C 1.206 177.458 176.300 -0.079 0.000 1.130 338 M CA 0.722 55.934 55.300 -0.145 0.000 1.067 338 M CB 1.033 33.468 32.600 -0.274 0.000 1.394 338 M HN 0.206 nan 8.290 nan 0.000 0.483 339 G N 1.039 109.824 108.800 -0.025 0.000 2.183 339 G HA2 -0.155 3.808 3.960 0.004 0.000 0.168 339 G HA3 -0.155 3.808 3.960 0.004 0.000 0.168 339 G C -0.299 174.615 174.900 0.024 0.000 1.008 339 G CA -0.584 44.515 45.100 -0.002 0.000 0.677 339 G HN 0.273 nan 8.290 nan 0.000 0.498 340 L N 2.155 123.412 121.223 0.056 0.000 2.598 340 L HA 0.701 5.043 4.340 0.004 0.000 0.241 340 L C 1.398 178.420 176.870 0.254 0.000 1.244 340 L CA 0.084 54.998 54.840 0.123 0.000 1.198 340 L CB 0.617 42.761 42.059 0.142 0.000 1.448 340 L HN 0.103 nan 8.230 nan 0.000 0.406 341 V N 0.875 120.889 119.914 0.166 0.000 2.685 341 V HA -0.061 4.062 4.120 0.004 0.000 0.244 341 V C 1.632 177.818 176.094 0.154 0.000 1.054 341 V CA 1.343 63.757 62.300 0.190 0.000 1.076 341 V CB 0.483 32.371 31.823 0.107 0.000 0.725 341 V HN 0.639 nan 8.190 nan 0.000 0.467 342 D N 0.025 120.469 120.400 0.073 0.000 2.104 342 D HA -0.190 4.452 4.640 0.004 0.000 0.194 342 D C 1.904 178.191 176.300 -0.023 0.000 0.994 342 D CA 1.591 55.608 54.000 0.029 0.000 0.830 342 D CB -0.275 40.530 40.800 0.008 0.000 0.959 342 D HN 0.346 nan 8.370 nan 0.000 0.452 343 L N -0.383 120.775 121.223 -0.109 0.000 2.137 343 L HA -0.142 4.201 4.340 0.004 0.000 0.213 343 L C 0.665 177.307 176.870 -0.380 0.000 1.085 343 L CA 1.508 56.167 54.840 -0.301 0.000 0.760 343 L CB -0.363 41.412 42.059 -0.474 0.000 0.893 343 L HN -0.007 nan 8.230 nan 0.000 0.434 344 F N -0.821 119.154 119.950 0.041 0.000 2.986 344 F HA 0.373 4.903 4.527 0.004 0.000 0.297 344 F C 0.633 176.448 175.800 0.025 0.000 1.210 344 F CA -0.176 57.844 58.000 0.034 0.000 1.346 344 F CB -0.223 38.803 39.000 0.044 0.000 1.007 344 F HN -0.020 nan 8.300 nan 0.000 0.512 345 S N 0.071 115.836 115.700 0.109 0.000 2.736 345 S HA 0.406 4.879 4.470 0.004 0.000 0.285 345 S C -2.168 172.457 174.600 0.042 0.000 1.163 345 S CA -1.294 56.955 58.200 0.080 0.000 1.025 345 S CB 1.605 64.846 63.200 0.067 0.000 1.030 345 S HN -0.072 nan 8.310 nan 0.000 0.486 346 P HA -0.086 nan 4.420 nan 0.000 0.216 346 P C 0.096 177.408 177.300 0.019 0.000 1.150 346 P CA 1.064 64.181 63.100 0.028 0.000 0.837 346 P CB 0.095 31.815 31.700 0.034 0.000 0.786 347 E N -0.943 119.270 120.200 0.023 0.000 2.731 347 E HA 0.438 4.790 4.350 0.004 0.000 0.220 347 E C 0.484 177.094 176.600 0.017 0.000 1.087 347 E CA -0.414 55.996 56.400 0.017 0.000 1.020 347 E CB 0.052 29.762 29.700 0.018 0.000 1.339 347 E HN 0.070 nan 8.360 nan 0.000 0.444 348 K N 0.213 120.620 120.400 0.011 0.000 1.424 348 K HA 0.001 4.324 4.320 0.004 0.000 0.093 348 K C 0.787 177.385 176.600 -0.003 0.000 2.275 348 K CA 0.374 56.667 56.287 0.010 0.000 1.003 348 K CB -0.328 32.184 32.500 0.021 0.000 2.490 348 K HN 0.309 nan 8.250 nan 0.000 0.346 349 S N 0.317 116.010 115.700 -0.012 0.000 2.658 349 S HA 0.480 4.952 4.470 0.004 0.000 0.249 349 S C 0.477 175.055 174.600 -0.037 0.000 1.363 349 S CA 1.615 59.792 58.200 -0.037 0.000 0.964 349 S CB 0.500 63.672 63.200 -0.047 0.000 0.973 349 S HN 1.779 nan 8.310 nan 0.000 0.588 350 K N 0.990 121.357 120.400 -0.055 0.000 2.429 350 K HA 0.380 4.703 4.320 0.004 0.000 0.286 350 K C -1.002 175.554 176.600 -0.073 0.000 1.592 350 K CA -0.218 56.039 56.287 -0.050 0.000 0.894 350 K CB -1.112 31.368 32.500 -0.033 0.000 1.417 350 K HN 0.577 nan 8.250 nan 0.000 0.457 351 L N 1.207 122.376 121.223 -0.090 0.000 2.960 351 L HA 0.245 4.587 4.340 0.004 0.000 0.274 351 L C -1.816 174.979 176.870 -0.126 0.000 1.327 351 L CA -1.712 53.051 54.840 -0.128 0.000 0.860 351 L CB 1.646 43.601 42.059 -0.173 0.000 1.239 351 L HN 0.283 nan 8.230 nan 0.000 0.551 352 P HA -0.107 nan 4.420 nan 0.000 0.228 352 P C 1.664 178.909 177.300 -0.090 0.000 1.151 352 P CA 0.784 63.843 63.100 -0.068 0.000 0.770 352 P CB 0.230 31.905 31.700 -0.042 0.000 0.786 353 G N -1.268 107.452 108.800 -0.132 0.000 2.708 353 G HA2 -0.115 3.848 3.960 0.004 0.000 0.210 353 G HA3 -0.115 3.848 3.960 0.004 0.000 0.210 353 G C 0.958 175.670 174.900 -0.313 0.000 1.141 353 G CA 0.471 45.477 45.100 -0.157 0.000 0.788 353 G HN 0.233 nan 8.290 nan 0.000 0.531 354 I N -0.227 120.119 120.570 -0.373 0.000 4.033 354 I HA 0.148 4.320 4.170 0.004 0.000 0.296 354 I C 1.145 177.221 176.117 -0.068 0.000 1.210 354 I CA -0.305 60.698 61.300 -0.495 0.000 1.341 354 I CB -0.124 37.433 38.000 -0.739 0.000 1.369 354 I HN -0.029 nan 8.210 nan 0.000 0.453 355 V N 1.053 120.957 119.914 -0.016 0.000 2.763 355 V HA 0.596 4.718 4.120 0.004 0.000 0.306 355 V C 0.705 176.820 176.094 0.036 0.000 1.059 355 V CA -1.116 61.233 62.300 0.081 0.000 1.138 355 V CB -0.279 31.563 31.823 0.032 0.000 0.940 355 V HN 0.234 nan 8.190 nan 0.000 0.489 362 L N -1.406 119.807 121.223 -0.017 0.000 2.323 362 L HA 0.970 5.313 4.340 0.004 0.000 0.265 362 L C -0.338 176.507 176.870 -0.041 0.000 1.012 362 L CA -0.535 54.295 54.840 -0.017 0.000 0.820 362 L CB 1.590 43.641 42.059 -0.013 0.000 1.334 362 L HN 1.567 nan 8.230 nan 0.000 0.427 363 Y N 1.254 121.532 120.300 -0.037 0.000 2.644 363 Y HA 0.725 5.278 4.550 0.004 0.000 0.338 363 Y C -1.153 174.706 175.900 -0.068 0.000 1.119 363 Y CA -1.040 57.027 58.100 -0.056 0.000 1.060 363 Y CB 1.230 39.678 38.460 -0.020 0.000 1.294 363 Y HN 0.469 nan 8.280 nan 0.000 0.472 364 V N 2.729 122.576 119.914 -0.111 0.000 2.406 364 V HA 0.273 4.395 4.120 0.004 0.000 0.272 364 V C 1.142 177.280 176.094 0.074 0.000 1.043 364 V CA 0.522 62.755 62.300 -0.112 0.000 0.915 364 V CB 0.653 32.265 31.823 -0.352 0.000 0.988 364 V HN 1.204 nan 8.190 nan 0.000 0.466 365 S N 3.069 118.819 115.700 0.083 0.000 2.341 365 S HA 0.085 4.558 4.470 0.004 0.000 0.216 365 S C 0.431 175.140 174.600 0.182 0.000 1.034 365 S CA 0.398 58.679 58.200 0.135 0.000 0.964 365 S CB 0.221 63.479 63.200 0.096 0.000 0.882 365 S HN 0.760 nan 8.310 nan 0.000 0.469 366 D N -0.474 119.960 120.400 0.058 0.000 2.706 366 D HA 0.571 5.214 4.640 0.004 0.000 0.227 366 D C -1.973 173.980 176.300 -0.578 0.000 1.233 366 D CA -0.212 53.710 54.000 -0.130 0.000 0.768 366 D CB 2.115 42.845 40.800 -0.117 0.000 1.490 366 D HN 0.439 nan 8.370 nan 0.000 0.458 367 A N 1.991 124.492 122.820 -0.531 0.000 2.331 367 A HA 0.757 5.080 4.320 0.004 0.000 0.320 367 A C -1.359 175.822 177.584 -0.672 0.000 1.138 367 A CA -0.483 51.233 52.037 -0.535 0.000 0.790 367 A CB 0.533 19.523 19.000 -0.018 0.000 1.206 367 A HN 0.273 nan 8.150 nan 0.000 0.470 368 F N 0.800 120.792 119.950 0.069 0.000 2.495 368 F HA 0.576 5.106 4.527 0.004 0.000 0.327 368 F C 0.194 176.028 175.800 0.057 0.000 1.103 368 F CA -0.490 57.526 58.000 0.027 0.000 0.949 368 F CB 1.826 40.833 39.000 0.011 0.000 1.142 368 F HN 0.740 nan 8.300 nan 0.000 0.457 369 H N 1.130 120.200 119.070 -0.000 0.000 2.621 369 H HA 0.822 5.381 4.556 0.005 0.000 0.360 369 H C -1.028 174.332 175.328 0.054 0.000 1.163 369 H CA -0.653 55.373 56.048 -0.037 0.000 1.194 369 H CB 1.547 31.161 29.762 -0.247 0.000 1.649 369 H HN 0.808 nan 8.280 nan 0.000 0.532 370 K N 1.538 121.673 120.400 -0.442 0.000 2.571 370 K HA 0.806 5.129 4.320 0.004 0.000 0.252 370 K C -1.746 174.773 176.600 -0.134 0.000 0.956 370 K CA -0.264 55.933 56.287 -0.150 0.000 0.822 370 K CB 0.932 33.443 32.500 0.018 0.000 1.286 370 K HN 0.977 nan 8.250 nan 0.000 0.439 371 A N 1.553 124.439 122.820 0.109 0.000 2.449 371 A HA 0.933 5.255 4.320 0.004 0.000 0.302 371 A C -1.551 176.351 177.584 0.529 0.000 1.048 371 A CA -0.668 51.574 52.037 0.342 0.000 0.708 371 A CB 0.958 20.136 19.000 0.297 0.000 1.274 371 A HN 1.473 nan 8.150 nan 0.000 0.410 372 F N 1.634 121.808 119.950 0.374 0.000 2.546 372 F HA 0.801 5.330 4.527 0.004 0.000 0.320 372 F C -1.138 174.753 175.800 0.152 0.000 1.076 372 F CA -1.142 56.981 58.000 0.205 0.000 0.928 372 F CB 2.008 41.030 39.000 0.036 0.000 1.189 372 F HN 0.539 nan 8.300 nan 0.000 0.465 373 L N 5.227 125.972 121.223 -0.797 0.000 2.676 373 L HA 0.387 4.729 4.340 0.004 0.000 0.262 373 L C -1.703 174.744 176.870 -0.705 0.000 0.965 373 L CA -0.040 54.394 54.840 -0.676 0.000 0.920 373 L CB 1.516 42.835 42.059 -1.234 0.000 1.260 373 L HN 0.736 nan 8.230 nan 0.000 0.422 374 E N 3.588 123.512 120.200 -0.461 0.000 2.195 374 E HA 0.800 5.153 4.350 0.004 0.000 0.271 374 E C -1.728 174.694 176.600 -0.297 0.000 0.923 374 E CA -0.748 55.438 56.400 -0.356 0.000 0.790 374 E CB 2.145 31.796 29.700 -0.082 0.000 1.155 374 E HN 0.474 nan 8.360 nan 0.000 0.402 375 V N 4.236 123.886 119.914 -0.441 0.000 3.007 375 V HA 0.577 4.700 4.120 0.004 0.000 0.311 375 V C -0.359 175.594 176.094 -0.235 0.000 1.120 375 V CA -0.784 61.300 62.300 -0.360 0.000 0.980 375 V CB 2.079 33.506 31.823 -0.660 0.000 1.033 375 V HN 0.923 nan 8.190 nan 0.000 0.429 376 N N 1.173 119.846 118.700 -0.045 0.000 3.465 376 N HA 0.099 4.842 4.740 0.004 0.000 0.244 376 N C 0.317 175.901 175.510 0.123 0.000 1.454 376 N CA -0.441 52.587 53.050 -0.036 0.000 0.865 376 N CB 1.222 39.687 38.487 -0.036 0.000 1.439 376 N HN 0.326 nan 8.380 nan 0.000 0.480 377 E N 0.364 120.602 120.200 0.064 0.000 2.245 377 E HA -0.242 4.111 4.350 0.004 0.000 0.217 377 E C 1.010 177.867 176.600 0.428 0.000 1.069 377 E CA 2.476 59.012 56.400 0.227 0.000 0.877 377 E CB -0.061 29.737 29.700 0.163 0.000 0.757 377 E HN 0.562 nan 8.360 nan 0.000 0.464 378 E N -1.024 119.364 120.200 0.313 0.000 2.190 378 E HA 0.199 4.552 4.350 0.004 0.000 0.191 378 E C 1.241 177.959 176.600 0.197 0.000 0.978 378 E CA 1.001 57.565 56.400 0.273 0.000 0.839 378 E CB 0.513 30.285 29.700 0.120 0.000 0.787 378 E HN 0.265 nan 8.360 nan 0.000 0.473 379 G N 0.631 109.436 108.800 0.008 0.000 2.366 379 G HA2 -0.092 3.871 3.960 0.004 0.000 0.190 379 G HA3 -0.092 3.871 3.960 0.004 0.000 0.190 379 G C -1.140 173.565 174.900 -0.324 0.000 1.299 379 G CA -0.147 44.503 45.100 -0.751 0.000 1.056 379 G HN 0.076 nan 8.290 nan 0.000 0.468 380 S N 0.076 115.644 115.700 -0.220 0.000 2.438 380 S HA 0.504 4.977 4.470 0.004 0.000 0.293 380 S C 0.901 175.449 174.600 -0.087 0.000 1.141 380 S CA 1.330 59.485 58.200 -0.075 0.000 1.080 380 S CB 1.041 64.275 63.200 0.056 0.000 0.978 380 S HN 1.746 nan 8.310 nan 0.000 0.479 381 E N 3.151 123.347 120.200 -0.006 0.000 4.145 381 E HA -0.280 4.073 4.350 0.004 0.000 0.296 381 E C 0.268 176.873 176.600 0.008 0.000 0.666 381 E CA 1.650 58.089 56.400 0.064 0.000 1.214 381 E CB -1.770 27.989 29.700 0.099 0.000 1.679 381 E HN 1.019 nan 8.360 nan 0.000 0.406 382 A N 0.279 123.072 122.820 -0.045 0.000 2.526 382 A HA 0.473 4.796 4.320 0.004 0.000 0.267 382 A C 0.441 178.023 177.584 -0.003 0.000 1.095 382 A CA 0.854 52.868 52.037 -0.038 0.000 0.775 382 A CB -0.201 18.767 19.000 -0.054 0.000 1.036 382 A HN 0.786 nan 8.150 nan 0.000 0.510 383 A N 2.873 125.695 122.820 0.003 0.000 2.258 383 A HA 0.785 5.108 4.320 0.004 0.000 0.316 383 A C 0.224 177.816 177.584 0.013 0.000 1.279 383 A CA 0.299 52.343 52.037 0.013 0.000 0.876 383 A CB 0.315 19.322 19.000 0.011 0.000 1.170 383 A HN 2.486 nan 8.150 nan 0.000 0.520 384 A N 1.562 124.396 122.820 0.023 0.000 2.583 384 A HA 0.719 5.042 4.320 0.004 0.000 0.292 384 A C -0.612 176.993 177.584 0.035 0.000 1.045 384 A CA -0.436 51.616 52.037 0.025 0.000 0.672 384 A CB 0.580 19.595 19.000 0.025 0.000 1.283 384 A HN 0.987 nan 8.150 nan 0.000 0.419 385 S N 0.973 116.692 115.700 0.031 0.000 2.594 385 S HA 0.692 5.165 4.470 0.004 0.000 0.322 385 S C -0.104 174.519 174.600 0.037 0.000 1.085 385 S CA -0.250 57.972 58.200 0.036 0.000 1.116 385 S CB 1.171 64.387 63.200 0.028 0.000 0.979 385 S HN 0.781 nan 8.310 nan 0.000 0.465 386 T N 2.418 117.001 114.554 0.048 0.000 2.919 386 T HA 0.871 5.223 4.350 0.004 0.000 0.282 386 T C -0.260 174.467 174.700 0.045 0.000 1.020 386 T CA -0.665 61.463 62.100 0.046 0.000 0.994 386 T CB 1.577 70.478 68.868 0.056 0.000 1.180 386 T HN 0.638 nan 8.240 nan 0.000 0.566 387 A N -0.072 122.771 122.820 0.038 0.000 2.413 387 A HA 0.913 5.236 4.320 0.004 0.000 0.307 387 A C -1.052 176.550 177.584 0.030 0.000 1.087 387 A CA -0.726 51.332 52.037 0.035 0.000 0.750 387 A CB 1.249 20.265 19.000 0.027 0.000 1.296 387 A HN 1.259 nan 8.150 nan 0.000 0.423 388 V N 0.377 120.307 119.914 0.028 0.000 2.498 388 V HA 0.703 4.826 4.120 0.004 0.000 0.283 388 V C -0.331 175.770 176.094 0.010 0.000 1.015 388 V CA -0.157 62.151 62.300 0.014 0.000 0.867 388 V CB 1.123 32.951 31.823 0.008 0.000 1.025 388 V HN 1.815 nan 8.190 nan 0.000 0.441 389 V N 5.062 124.979 119.914 0.005 0.000 2.370 389 V HA 0.881 5.004 4.120 0.004 0.000 0.279 389 V C -0.329 175.761 176.094 -0.005 0.000 1.029 389 V CA -0.943 61.359 62.300 0.004 0.000 0.870 389 V CB 1.254 33.081 31.823 0.006 0.000 0.984 389 V HN 0.721 nan 8.190 nan 0.000 0.451 390 I N 5.359 125.926 120.570 -0.005 0.000 2.411 390 I HA 0.654 4.826 4.170 0.004 0.000 0.284 390 I C 0.241 176.355 176.117 -0.006 0.000 1.012 390 I CA -0.628 60.664 61.300 -0.013 0.000 1.119 390 I CB 1.663 39.648 38.000 -0.024 0.000 1.261 390 I HN 0.726 nan 8.210 nan 0.000 0.448 391 A N 4.074 126.890 122.820 -0.008 0.000 2.318 391 A HA 0.781 5.104 4.320 0.004 0.000 0.324 391 A C 0.762 178.342 177.584 -0.007 0.000 1.170 391 A CA 0.297 52.331 52.037 -0.004 0.000 0.810 391 A CB 1.214 20.212 19.000 -0.003 0.000 1.198 391 A HN 1.085 nan 8.150 nan 0.000 0.484 392 G N 1.128 109.925 108.800 -0.005 0.000 2.232 392 G HA2 -0.209 3.753 3.960 0.004 0.000 0.226 392 G HA3 -0.209 3.753 3.960 0.004 0.000 0.226 392 G C 0.534 175.429 174.900 -0.008 0.000 0.996 392 G CA 0.296 45.392 45.100 -0.007 0.000 0.626 392 G HN 1.008 nan 8.290 nan 0.000 0.509 393 R N 0.903 121.397 120.500 -0.009 0.000 2.389 393 R HA 0.546 4.888 4.340 0.004 0.000 0.295 393 R C -0.138 176.162 176.300 -0.000 0.000 1.075 393 R CA 0.781 56.875 56.100 -0.011 0.000 1.005 393 R CB 0.611 30.900 30.300 -0.018 0.000 0.987 393 R HN 0.349 nan 8.270 nan 0.000 0.452 394 S N 5.933 121.632 115.700 -0.001 0.000 2.356 394 S HA 0.259 4.732 4.470 0.004 0.000 0.171 394 S C -0.371 174.232 174.600 0.004 0.000 1.399 394 S CA -0.810 57.394 58.200 0.006 0.000 1.225 394 S CB 0.168 63.371 63.200 0.004 0.000 1.271 394 S HN 0.573 nan 8.310 nan 0.000 0.427 395 L N 2.530 123.757 121.223 0.008 0.000 2.461 395 L HA 0.302 4.645 4.340 0.004 0.000 0.259 395 L C 0.956 177.830 176.870 0.008 0.000 1.248 395 L CA -0.454 54.388 54.840 0.005 0.000 0.823 395 L CB 0.208 42.273 42.059 0.009 0.000 1.111 395 L HN 0.627 nan 8.230 nan 0.000 0.516 396 N N 0.397 119.099 118.700 0.004 0.000 2.472 396 N HA 0.161 4.904 4.740 0.004 0.000 0.277 396 N C -1.946 173.570 175.510 0.009 0.000 1.081 396 N CA -1.505 51.548 53.050 0.005 0.000 0.973 396 N CB 1.358 39.846 38.487 0.002 0.000 1.105 396 N HN 0.140 nan 8.380 nan 0.000 0.470 397 P HA -0.186 nan 4.420 nan 0.000 0.217 397 P C -0.015 177.290 177.300 0.009 0.000 1.151 397 P CA 1.162 64.269 63.100 0.011 0.000 0.849 397 P CB 0.091 31.796 31.700 0.008 0.000 0.787 398 N N 0.509 119.213 118.700 0.006 0.000 3.243 398 N HA -0.002 4.741 4.740 0.004 0.000 0.310 398 N C 0.100 175.611 175.510 0.001 0.000 1.313 398 N CA -0.068 52.984 53.050 0.004 0.000 1.204 398 N CB -0.308 38.181 38.487 0.004 0.000 1.483 398 N HN 0.250 nan 8.380 nan 0.000 0.553 399 R N -1.289 119.212 120.500 0.001 0.000 2.596 399 R HA 0.484 4.826 4.340 0.004 0.000 0.267 399 R C -0.571 175.716 176.300 -0.021 0.000 1.026 399 R CA -0.668 55.428 56.100 -0.007 0.000 1.087 399 R CB 0.747 31.049 30.300 0.004 0.000 1.132 399 R HN -0.237 nan 8.270 nan 0.000 0.531 400 V N 1.272 121.151 119.914 -0.058 0.000 2.567 400 V HA 0.338 4.461 4.120 0.004 0.000 0.289 400 V C 0.271 176.305 176.094 -0.100 0.000 1.049 400 V CA -0.307 61.925 62.300 -0.113 0.000 0.969 400 V CB 1.361 33.032 31.823 -0.253 0.000 0.995 400 V HN 1.016 nan 8.190 nan 0.000 0.471 401 T N 1.581 116.098 114.554 -0.062 0.000 2.893 401 T HA 0.642 4.995 4.350 0.004 0.000 0.293 401 T C -1.106 173.624 174.700 0.050 0.000 1.027 401 T CA -0.484 61.629 62.100 0.022 0.000 0.988 401 T CB 1.528 70.433 68.868 0.060 0.000 1.043 401 T HN 0.376 nan 8.240 nan 0.000 0.461 402 F N 2.641 122.553 119.950 -0.063 0.000 2.363 402 F HA 0.512 5.041 4.527 0.004 0.000 0.366 402 F C 0.190 175.984 175.800 -0.010 0.000 1.083 402 F CA -0.813 57.151 58.000 -0.060 0.000 1.176 402 F CB 0.766 39.702 39.000 -0.107 0.000 1.432 402 F HN 0.619 nan 8.300 nan 0.000 0.482 403 K N 4.559 124.850 120.400 -0.182 0.000 2.296 403 K HA 0.507 4.829 4.320 0.004 0.000 0.257 403 K C 0.020 176.455 176.600 -0.276 0.000 1.088 403 K CA -0.391 55.810 56.287 -0.144 0.000 0.980 403 K CB 0.745 33.127 32.500 -0.196 0.000 1.430 403 K HN 0.618 nan 8.250 nan 0.000 0.441 404 A N 4.200 126.869 122.820 -0.251 0.000 3.051 404 A HA 0.021 4.344 4.320 0.004 0.000 0.257 404 A C 0.063 177.600 177.584 -0.079 0.000 1.785 404 A CA -0.391 51.481 52.037 -0.275 0.000 1.420 404 A CB -0.879 17.863 19.000 -0.430 0.000 1.063 404 A HN 0.840 nan 8.150 nan 0.000 0.630 405 N N 0.605 119.192 118.700 -0.188 0.000 2.322 405 N HA 0.145 4.888 4.740 0.004 0.000 0.216 405 N C 0.148 175.197 175.510 -0.769 0.000 1.144 405 N CA -0.274 52.575 53.050 -0.334 0.000 0.830 405 N CB -0.027 38.349 38.487 -0.185 0.000 1.034 405 N HN 0.755 nan 8.380 nan 0.000 0.484 406 R N -2.869 117.249 120.500 -0.636 0.000 2.752 406 R HA 0.556 4.898 4.340 0.004 0.000 0.271 406 R C -3.319 172.936 176.300 -0.075 0.000 1.026 406 R CA -1.989 53.774 56.100 -0.562 0.000 0.901 406 R CB -0.103 30.072 30.300 -0.208 0.000 1.243 406 R HN -0.232 nan 8.270 nan 0.000 0.463 407 P HA -0.015 nan 4.420 nan 0.000 0.258 407 P C -1.319 176.067 177.300 0.144 0.000 1.187 407 P CA 0.516 63.674 63.100 0.097 0.000 0.767 407 P CB -0.073 31.662 31.700 0.059 0.000 0.770 408 F N 1.864 121.864 119.950 0.084 0.000 2.613 408 F HA 0.646 5.175 4.527 0.005 0.000 0.314 408 F C -1.151 174.703 175.800 0.091 0.000 1.075 408 F CA -1.668 56.384 58.000 0.088 0.000 0.945 408 F CB 0.739 39.806 39.000 0.111 0.000 1.310 408 F HN -0.061 nan 8.300 nan 0.000 0.467 409 L N 2.080 123.449 121.223 0.243 0.000 2.431 409 L HA 0.826 5.168 4.340 0.004 0.000 0.260 409 L C -0.413 176.614 176.870 0.262 0.000 1.098 409 L CA -1.388 53.516 54.840 0.105 0.000 0.800 409 L CB 1.506 43.639 42.059 0.125 0.000 1.210 409 L HN 0.713 nan 8.230 nan 0.000 0.465 410 V N 0.596 120.535 119.914 0.042 0.000 2.888 410 V HA 0.592 4.715 4.120 0.004 0.000 0.309 410 V C -1.514 174.548 176.094 -0.053 0.000 1.114 410 V CA -0.329 62.099 62.300 0.214 0.000 0.940 410 V CB 2.081 34.080 31.823 0.293 0.000 1.021 410 V HN 0.498 nan 8.190 nan 0.000 0.426 411 F N 5.551 125.672 119.950 0.286 0.000 2.603 411 F HA 0.715 5.244 4.527 0.004 0.000 0.317 411 F C -0.108 175.879 175.800 0.312 0.000 1.066 411 F CA -0.858 57.293 58.000 0.252 0.000 0.941 411 F CB 2.335 41.441 39.000 0.178 0.000 1.291 411 F HN 0.222 nan 8.300 nan 0.000 0.472 412 I N 3.328 124.177 120.570 0.466 0.000 2.583 412 I HA 0.274 4.446 4.170 0.004 0.000 0.276 412 I C -0.629 175.632 176.117 0.239 0.000 1.089 412 I CA -0.391 61.130 61.300 0.367 0.000 1.103 412 I CB 1.190 39.460 38.000 0.450 0.000 1.209 412 I HN 0.655 nan 8.210 nan 0.000 0.484 413 R N 3.589 124.216 120.500 0.212 0.000 2.720 413 R HA 0.653 4.996 4.340 0.004 0.000 0.272 413 R C -0.475 175.867 176.300 0.070 0.000 0.991 413 R CA -0.640 55.535 56.100 0.126 0.000 1.010 413 R CB 2.507 32.883 30.300 0.127 0.000 1.141 413 R HN 0.359 nan 8.270 nan 0.000 0.494 414 E N 1.817 122.036 120.200 0.033 0.000 2.214 414 E HA 0.355 4.708 4.350 0.004 0.000 0.274 414 E C -1.276 175.355 176.600 0.051 0.000 0.977 414 E CA -0.856 55.559 56.400 0.025 0.000 0.827 414 E CB 2.102 31.799 29.700 -0.005 0.000 1.130 414 E HN 0.412 nan 8.360 nan 0.000 0.394 415 V N 4.403 124.357 119.914 0.066 0.000 2.769 415 V HA 0.295 4.418 4.120 0.004 0.000 0.312 415 V C -2.149 173.988 176.094 0.072 0.000 1.061 415 V CA -1.609 60.736 62.300 0.076 0.000 0.931 415 V CB 1.955 33.833 31.823 0.090 0.000 1.010 415 V HN 0.628 nan 8.190 nan 0.000 0.433 416 P HA 0.276 nan 4.420 nan 0.000 0.256 416 P C 1.051 178.414 177.300 0.105 0.000 1.384 416 P CA 0.160 63.311 63.100 0.085 0.000 0.879 416 P CB 0.304 32.052 31.700 0.080 0.000 1.403 417 L N -1.054 120.224 121.223 0.092 0.000 2.270 417 L HA 0.088 4.431 4.340 0.004 0.000 0.210 417 L C 0.259 177.153 176.870 0.039 0.000 1.104 417 L CA 0.472 55.369 54.840 0.095 0.000 0.804 417 L CB -0.184 41.912 42.059 0.062 0.000 0.937 417 L HN 0.037 nan 8.230 nan 0.000 0.450 418 N N 0.932 119.651 118.700 0.031 0.000 2.771 418 N HA -0.126 4.617 4.740 0.004 0.000 0.249 418 N C -0.685 174.807 175.510 -0.029 0.000 1.069 418 N CA 0.905 53.959 53.050 0.006 0.000 0.688 418 N CB -1.172 37.313 38.487 -0.003 0.000 0.928 418 N HN 0.156 nan 8.380 nan 0.000 0.551 419 T N 1.192 115.737 114.554 -0.015 0.000 2.758 419 T HA 0.468 4.821 4.350 0.004 0.000 0.285 419 T C 1.145 175.849 174.700 0.008 0.000 0.981 419 T CA -0.459 61.625 62.100 -0.027 0.000 0.965 419 T CB 1.321 70.166 68.868 -0.040 0.000 0.927 419 T HN 0.114 nan 8.240 nan 0.000 0.448 420 I N 4.586 125.177 120.570 0.035 0.000 2.406 420 I HA 0.135 4.308 4.170 0.004 0.000 0.293 420 I C 1.098 177.226 176.117 0.018 0.000 1.101 420 I CA 0.008 61.365 61.300 0.095 0.000 1.334 420 I CB 0.277 38.376 38.000 0.164 0.000 1.421 420 I HN 0.705 nan 8.210 nan 0.000 0.513 421 I N 5.564 126.102 120.570 -0.053 0.000 2.429 421 I HA 0.032 4.205 4.170 0.004 0.000 0.247 421 I C 0.090 175.884 176.117 -0.538 0.000 1.099 421 I CA 1.001 62.105 61.300 -0.327 0.000 1.422 421 I CB 0.153 37.874 38.000 -0.464 0.000 1.112 421 I HN 0.301 nan 8.210 nan 0.000 0.430 422 F N 1.243 121.209 119.950 0.027 0.000 2.578 422 F HA 0.548 5.078 4.527 0.005 0.000 0.311 422 F C -0.251 175.537 175.800 -0.020 0.000 1.094 422 F CA -0.934 57.021 58.000 -0.074 0.000 0.923 422 F CB 1.794 40.785 39.000 -0.016 0.000 1.230 422 F HN -0.194 nan 8.300 nan 0.000 0.450 423 M N 1.760 121.391 119.600 0.051 0.000 2.206 423 M HA 0.898 5.380 4.480 0.004 0.000 0.272 423 M C -1.090 175.165 176.300 -0.074 0.000 1.012 423 M CA -0.274 54.919 55.300 -0.178 0.000 0.986 423 M CB 1.922 34.326 32.600 -0.326 0.000 1.740 423 M HN 0.658 nan 8.290 nan 0.000 0.472 424 G N 2.087 110.886 108.800 -0.002 0.000 2.921 424 G HA2 0.808 4.771 3.960 0.004 0.000 0.291 424 G HA3 0.808 4.771 3.960 0.004 0.000 0.291 424 G C -2.083 172.818 174.900 0.001 0.000 1.370 424 G CA -0.992 44.219 45.100 0.186 0.000 0.847 424 G HN 0.863 nan 8.290 nan 0.000 0.532 425 R N -0.570 119.939 120.500 0.016 0.000 2.621 425 R HA 0.540 4.883 4.340 0.004 0.000 0.284 425 R C -1.937 174.176 176.300 -0.313 0.000 0.998 425 R CA -0.485 55.536 56.100 -0.132 0.000 0.895 425 R CB 2.260 32.571 30.300 0.018 0.000 1.195 425 R HN 0.327 nan 8.270 nan 0.000 0.450 426 V N 4.622 124.182 119.914 -0.590 0.000 2.277 426 V HA 0.307 4.430 4.120 0.004 0.000 0.269 426 V C 0.897 176.733 176.094 -0.429 0.000 1.036 426 V CA 0.099 61.983 62.300 -0.693 0.000 0.821 426 V CB 0.719 31.851 31.823 -1.152 0.000 1.052 426 V HN 0.951 nan 8.190 nan 0.000 0.462 427 A N 4.503 127.177 122.820 -0.244 0.000 2.044 427 A HA 0.185 4.508 4.320 0.004 0.000 0.213 427 A C 0.968 178.528 177.584 -0.039 0.000 1.169 427 A CA 0.757 52.751 52.037 -0.072 0.000 0.724 427 A CB -0.036 18.927 19.000 -0.062 0.000 0.840 427 A HN 0.729 nan 8.150 nan 0.000 0.463 428 N N -0.950 117.607 118.700 -0.238 0.000 2.793 428 N HA 0.208 4.951 4.740 0.004 0.000 0.251 428 N C -2.511 172.739 175.510 -0.433 0.000 1.308 428 N CA -0.949 51.894 53.050 -0.346 0.000 0.781 428 N CB 1.446 39.843 38.487 -0.150 0.000 1.439 428 N HN -0.103 nan 8.380 nan 0.000 0.562 429 P HA 0.107 nan 4.420 nan 0.000 0.231 429 P C 0.394 177.537 177.300 -0.262 0.000 1.168 429 P CA 0.084 62.940 63.100 -0.407 0.000 0.779 429 P CB 0.186 31.636 31.700 -0.417 0.000 0.844 430 c N 0.117 118.543 118.600 -0.290 0.000 2.967 430 c HA 0.323 4.896 4.570 0.004 0.000 0.239 430 c C 1.705 175.739 174.090 -0.094 0.000 1.737 430 c CA 0.737 56.977 56.329 -0.148 0.000 1.765 430 c CB -1.307 41.137 42.510 -0.111 0.000 1.948 430 c HN 0.549 nan 8.230 nan 0.000 0.613 431 V N 0.000 119.878 119.914 -0.060 0.000 2.409 431 V HA 0.000 4.123 4.120 0.004 0.000 0.244 431 V CA 0.000 62.276 62.300 -0.040 0.000 1.235 431 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 431 V HN 0.000 nan 8.190 nan 0.000 0.556