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 3i1l_1_C DATA FIRST_RESID 25 DATA SEQUENCE KPITPHYGPG HITPDWCGFG DARSDcGNKH TPKSLDIPQE LcPKFSSRTG DATA SEQUENCE SSMFISMHWN NGSGFDAFDY SNcGVEKVFY EGVNFSPHRN YTcYQEGSSG DATA SEQUENCE WVSNKVGFYS KLYSMASTSR cIKLINLDPP TNFTNYRNGT cVGNGGTAKM DATA SEQUENCE PDNPQLVIFD AVTKLSTQFV LPNSSDGVSc TKHLVPFcYI DGGcFEMSGV DATA SEQUENCE cHPFGYYYES PSFYHGFYTN GTAGLHSYIc DYLEMKPGVY NATTFGKFLI DATA SEQUENCE YPTKSYcMDT MNYTVPVQAV QSIWSENRQS DDAIGQAcKS PYcIFYNKTK DATA SEQUENCE PYLAPNGADE NHGDEEVRQM MQGLLVNSSc VSPQGSTPLA LYSSEMIYIP DATA SEQUENCE NYGScPQYYK LF 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 25 K HA 0.000 nan 4.320 nan 0.000 0.191 25 K C 0.000 176.600 176.600 0.001 0.000 0.988 25 K CA 0.000 56.269 56.287 -0.029 0.000 0.838 25 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 26 P HA 0.266 nan 4.420 nan 0.000 0.287 26 P C -0.217 177.081 177.300 -0.003 0.000 1.307 26 P CA -0.609 62.500 63.100 0.014 0.000 0.777 26 P CB 0.078 31.724 31.700 -0.090 0.000 0.883 27 I N -0.316 120.270 120.570 0.027 0.000 2.754 27 I HA 0.250 4.421 4.170 0.001 0.000 0.285 27 I C 0.193 176.328 176.117 0.029 0.000 1.166 27 I CA 0.200 61.508 61.300 0.014 0.000 1.417 27 I CB -0.195 37.809 38.000 0.007 0.000 1.382 27 I HN 0.143 nan 8.210 nan 0.000 0.588 28 T N 6.104 120.670 114.554 0.020 0.000 2.744 28 T HA 0.421 4.772 4.350 0.001 0.000 0.291 28 T C -2.241 172.481 174.700 0.037 0.000 0.957 28 T CA -0.882 61.237 62.100 0.031 0.000 1.002 28 T CB 0.597 69.475 68.868 0.018 0.000 0.919 28 T HN 0.518 nan 8.240 nan 0.000 0.468 29 P HA 0.093 nan 4.420 nan 0.000 0.268 29 P C -0.485 176.855 177.300 0.066 0.000 1.204 29 P CA -0.285 62.845 63.100 0.050 0.000 0.768 29 P CB 0.205 31.938 31.700 0.054 0.000 0.842 30 H N 2.634 121.687 119.070 -0.028 0.000 2.944 30 H HA 0.108 4.664 4.556 0.001 0.000 0.278 30 H C -0.651 174.650 175.328 -0.044 0.000 1.083 30 H CA -0.227 55.798 56.048 -0.039 0.000 1.479 30 H CB -0.386 29.323 29.762 -0.089 0.000 1.486 30 H HN 0.366 nan 8.280 nan 0.000 0.493 31 Y N 5.595 125.628 120.300 -0.445 0.000 2.569 31 Y HA 0.345 4.896 4.550 0.002 0.000 0.332 31 Y C 0.677 176.305 175.900 -0.453 0.000 1.120 31 Y CA 1.374 59.276 58.100 -0.330 0.000 1.416 31 Y CB -0.107 38.212 38.460 -0.234 0.000 1.210 31 Y HN 1.008 nan 8.280 nan 0.000 0.528 32 G N 5.890 114.010 108.800 -1.133 0.000 2.361 32 G HA2 0.014 3.975 3.960 0.001 0.000 0.331 32 G HA3 0.014 3.975 3.960 0.001 0.000 0.331 32 G C -3.358 170.673 174.900 -1.448 0.000 1.324 32 G CA -1.042 43.294 45.100 -1.272 0.000 0.984 32 G HN 0.496 nan 8.290 nan 0.000 0.586 33 P HA 0.566 nan 4.420 nan 0.000 0.274 33 P C 0.345 177.441 177.300 -0.341 0.000 1.256 33 P CA 0.542 63.316 63.100 -0.545 0.000 0.795 33 P CB 1.652 33.237 31.700 -0.191 0.000 1.038 34 G N -0.327 108.332 108.800 -0.235 0.000 2.660 34 G HA2 0.625 4.585 3.960 0.001 0.000 0.290 34 G HA3 0.625 4.585 3.960 0.001 0.000 0.290 34 G C -1.984 172.754 174.900 -0.269 0.000 1.432 34 G CA -0.695 44.222 45.100 -0.305 0.000 0.807 34 G HN 0.880 nan 8.290 nan 0.000 0.485 35 H N -1.903 116.924 119.070 -0.406 0.000 2.851 35 H HA 0.666 5.223 4.556 0.001 0.000 0.372 35 H C 0.379 175.622 175.328 -0.141 0.000 1.158 35 H CA -0.987 54.877 56.048 -0.306 0.000 1.159 35 H CB 1.873 31.184 29.762 -0.752 0.000 1.757 35 H HN 0.627 nan 8.280 nan 0.000 0.546 36 I N -0.737 119.877 120.570 0.073 0.000 4.082 36 I HA 0.343 4.514 4.170 0.001 0.000 0.337 36 I C -0.622 175.598 176.117 0.172 0.000 1.352 36 I CA 0.064 61.395 61.300 0.052 0.000 1.097 36 I CB 0.543 38.591 38.000 0.079 0.000 1.048 36 I HN 0.675 nan 8.210 nan 0.000 0.393 37 T N -2.990 111.754 114.554 0.316 0.000 2.900 37 T HA 0.495 4.846 4.350 0.001 0.000 0.303 37 T C -2.594 172.329 174.700 0.372 0.000 1.142 37 T CA -1.419 60.850 62.100 0.282 0.000 1.007 37 T CB 1.746 70.742 68.868 0.213 0.000 1.156 37 T HN -0.289 nan 8.240 nan 0.000 0.490 38 P HA 0.089 nan 4.420 nan 0.000 0.234 38 P C 0.148 177.514 177.300 0.109 0.000 1.167 38 P CA 0.634 63.848 63.100 0.190 0.000 0.763 38 P CB -0.052 31.709 31.700 0.101 0.000 0.835 39 D N 0.289 120.777 120.400 0.146 0.000 3.110 39 D HA 0.044 4.684 4.640 0.001 0.000 0.254 39 D C -0.576 175.804 176.300 0.133 0.000 1.283 39 D CA -0.711 53.332 54.000 0.073 0.000 0.944 39 D CB -0.329 40.514 40.800 0.072 0.000 1.066 39 D HN 0.152 nan 8.370 nan 0.000 0.496 40 W N 1.439 122.688 121.300 -0.085 0.000 2.799 40 W HA 0.622 5.282 4.660 0.001 0.000 0.349 40 W C -0.981 175.422 176.519 -0.194 0.000 1.100 40 W CA -1.276 56.008 57.345 -0.101 0.000 1.174 40 W CB 0.129 29.538 29.460 -0.084 0.000 1.427 40 W HN 0.151 nan 8.180 nan 0.000 0.547 41 C N 0.476 119.623 119.300 -0.254 0.000 3.323 41 C HA 1.018 5.479 4.460 0.001 0.000 0.324 41 C C -0.031 174.631 174.990 -0.547 0.000 1.428 41 C CA -0.117 58.475 59.018 -0.710 0.000 1.368 41 C CB 1.535 28.924 27.740 -0.585 0.000 1.731 41 C HN 1.179 nan 8.230 nan 0.000 0.455 42 G N -0.208 107.988 108.800 -1.007 0.000 2.574 42 G HA2 0.816 4.776 3.960 0.001 0.000 0.299 42 G HA3 0.816 4.776 3.960 0.001 0.000 0.299 42 G C -1.789 172.655 174.900 -0.761 0.000 1.298 42 G CA -0.597 43.892 45.100 -1.019 0.000 0.952 42 G HN 0.697 nan 8.290 nan 0.000 0.477 43 F N -0.097 119.832 119.950 -0.034 0.000 2.540 43 F HA 0.800 5.327 4.527 0.001 0.000 0.317 43 F C 0.718 176.865 175.800 0.579 0.000 1.104 43 F CA -0.301 57.881 58.000 0.304 0.000 0.913 43 F CB 2.894 41.935 39.000 0.068 0.000 1.170 43 F HN 0.844 nan 8.300 nan 0.000 0.450 44 G N 1.195 110.475 108.800 0.799 0.000 2.634 44 G HA2 0.522 4.482 3.960 0.001 0.000 0.309 44 G HA3 0.522 4.482 3.960 0.001 0.000 0.309 44 G C -1.943 173.213 174.900 0.427 0.000 1.299 44 G CA -0.643 44.781 45.100 0.540 0.000 0.798 44 G HN 0.545 nan 8.290 nan 0.000 0.490 45 D N -1.552 118.968 120.400 0.200 0.000 2.697 45 D HA 0.593 5.233 4.640 0.001 0.000 0.214 45 D C 1.868 178.207 176.300 0.065 0.000 1.252 45 D CA 0.497 54.574 54.000 0.129 0.000 1.090 45 D CB 0.023 40.874 40.800 0.085 0.000 1.203 45 D HN 0.706 nan 8.370 nan 0.000 0.626 46 A N -0.611 122.264 122.820 0.092 0.000 1.978 46 A HA -0.154 4.166 4.320 0.001 0.000 0.220 46 A C 2.029 179.700 177.584 0.145 0.000 1.170 46 A CA 1.430 53.539 52.037 0.121 0.000 0.636 46 A CB -0.874 18.261 19.000 0.226 0.000 0.810 46 A HN 0.410 nan 8.150 nan 0.000 0.448 47 R N 0.193 120.801 120.500 0.179 0.000 2.339 47 R HA 0.019 4.360 4.340 0.001 0.000 0.199 47 R C 0.764 177.125 176.300 0.102 0.000 1.018 47 R CA 0.941 57.175 56.100 0.224 0.000 1.036 47 R CB -0.041 30.474 30.300 0.358 0.000 0.899 47 R HN 0.624 nan 8.270 nan 0.000 0.473 48 S N -1.825 113.875 115.700 0.001 0.000 2.911 48 S HA 0.050 4.521 4.470 0.001 0.000 0.261 48 S C -0.475 174.070 174.600 -0.091 0.000 1.021 48 S CA -0.740 57.349 58.200 -0.185 0.000 1.222 48 S CB 0.490 63.378 63.200 -0.520 0.000 1.171 48 S HN 0.069 nan 8.310 nan 0.000 0.669 49 D N 1.043 121.426 120.400 -0.029 0.000 2.454 49 D HA 0.397 5.038 4.640 0.001 0.000 0.225 49 D C 0.661 176.951 176.300 -0.016 0.000 1.081 49 D CA -0.614 53.366 54.000 -0.033 0.000 0.864 49 D CB 0.627 41.384 40.800 -0.072 0.000 1.040 49 D HN 0.099 nan 8.370 nan 0.000 0.517 50 c N 2.852 121.449 118.600 -0.005 0.000 2.449 50 c HA 0.095 4.665 4.570 0.001 0.000 0.283 50 c C 2.384 176.469 174.090 -0.008 0.000 1.453 50 c CA 0.875 57.205 56.329 0.002 0.000 1.779 50 c CB -1.154 41.363 42.510 0.012 0.000 1.779 50 c HN 0.818 nan 8.230 nan 0.000 0.546 51 G N 0.223 109.011 108.800 -0.020 0.000 2.598 51 G HA2 -0.106 3.855 3.960 0.001 0.000 0.215 51 G HA3 -0.106 3.855 3.960 0.001 0.000 0.215 51 G C 0.684 175.560 174.900 -0.039 0.000 1.131 51 G CA 0.052 45.136 45.100 -0.027 0.000 0.785 51 G HN 0.568 nan 8.290 nan 0.000 0.539 52 N N 0.731 119.408 118.700 -0.038 0.000 2.483 52 N HA 0.037 4.778 4.740 0.001 0.000 0.264 52 N C 1.206 176.670 175.510 -0.078 0.000 1.197 52 N CA 0.027 53.046 53.050 -0.052 0.000 0.927 52 N CB 0.751 39.222 38.487 -0.027 0.000 1.065 52 N HN 0.130 nan 8.380 nan 0.000 0.461 53 K N 1.996 122.302 120.400 -0.157 0.000 2.218 53 K HA -0.149 4.171 4.320 0.001 0.000 0.205 53 K C 0.733 177.186 176.600 -0.244 0.000 1.046 53 K CA 1.139 57.285 56.287 -0.235 0.000 0.933 53 K CB -0.018 32.273 32.500 -0.348 0.000 0.728 53 K HN 0.575 nan 8.250 nan 0.000 0.454 54 H N 0.260 119.305 119.070 -0.042 0.000 2.533 54 H HA 0.090 4.647 4.556 0.001 0.000 0.271 54 H C 0.046 175.363 175.328 -0.018 0.000 1.000 54 H CA 0.291 56.317 56.048 -0.036 0.000 1.149 54 H CB -0.102 29.623 29.762 -0.062 0.000 1.375 54 H HN 0.007 nan 8.280 nan 0.000 0.582 55 T N 4.209 118.800 114.554 0.062 0.000 2.902 55 T HA 0.048 4.398 4.350 0.001 0.000 0.301 55 T C -1.295 173.431 174.700 0.044 0.000 1.012 55 T CA -0.733 61.395 62.100 0.047 0.000 1.151 55 T CB 1.387 70.268 68.868 0.020 0.000 0.946 55 T HN 0.302 nan 8.240 nan 0.000 0.542 56 P HA 0.272 nan 4.420 nan 0.000 0.269 56 P C 0.635 177.970 177.300 0.058 0.000 1.478 56 P CA -0.161 62.967 63.100 0.047 0.000 1.045 56 P CB 0.368 32.089 31.700 0.036 0.000 1.512 57 K N 0.362 120.803 120.400 0.069 0.000 2.366 57 K HA 0.036 4.357 4.320 0.001 0.000 0.198 57 K C 1.258 177.912 176.600 0.089 0.000 1.044 57 K CA 1.153 57.480 56.287 0.067 0.000 0.973 57 K CB -0.047 32.485 32.500 0.054 0.000 0.767 57 K HN 0.219 nan 8.250 nan 0.000 0.475 58 S N 0.207 115.971 115.700 0.106 0.000 2.572 58 S HA 0.222 4.692 4.470 0.001 0.000 0.228 58 S C 0.497 175.209 174.600 0.186 0.000 0.963 58 S CA -0.542 57.748 58.200 0.151 0.000 0.939 58 S CB -0.138 63.096 63.200 0.057 0.000 0.804 58 S HN 0.031 nan 8.310 nan 0.000 0.480 59 L N 1.565 122.865 121.223 0.128 0.000 2.334 59 L HA 0.478 4.819 4.340 0.001 0.000 0.277 59 L C 0.247 177.178 176.870 0.103 0.000 1.075 59 L CA -0.559 54.343 54.840 0.102 0.000 0.804 59 L CB 1.102 43.192 42.059 0.050 0.000 1.174 59 L HN 0.047 nan 8.230 nan 0.000 0.438 60 D N 1.655 122.117 120.400 0.103 0.000 2.379 60 D HA 0.198 4.839 4.640 0.001 0.000 0.208 60 D C 0.122 176.390 176.300 -0.052 0.000 1.065 60 D CA 0.339 54.363 54.000 0.040 0.000 0.848 60 D CB 0.421 41.285 40.800 0.107 0.000 0.949 60 D HN 0.400 nan 8.370 nan 0.000 0.509 61 I N -2.774 117.768 120.570 -0.046 0.000 2.693 61 I HA 0.577 4.748 4.170 0.001 0.000 0.303 61 I C -2.705 173.413 176.117 0.002 0.000 1.025 61 I CA -2.766 58.505 61.300 -0.050 0.000 1.086 61 I CB 1.951 39.871 38.000 -0.133 0.000 1.268 61 I HN -0.405 nan 8.210 nan 0.000 0.440 62 P HA 0.064 nan 4.420 nan 0.000 0.267 62 P C 0.220 177.555 177.300 0.059 0.000 1.205 62 P CA 0.006 63.133 63.100 0.045 0.000 0.765 62 P CB 0.851 32.584 31.700 0.055 0.000 0.828 63 Q N 3.301 123.127 119.800 0.044 0.000 2.082 63 Q HA -0.292 4.049 4.340 0.001 0.000 0.211 63 Q C 1.359 177.395 176.000 0.058 0.000 1.002 63 Q CA 2.299 58.128 55.803 0.043 0.000 0.868 63 Q CB -0.171 28.587 28.738 0.034 0.000 0.931 63 Q HN 0.597 nan 8.270 nan 0.000 0.414 64 E N -0.675 119.563 120.200 0.062 0.000 2.526 64 E HA -0.161 4.190 4.350 0.001 0.000 0.205 64 E C 0.896 177.556 176.600 0.099 0.000 1.104 64 E CA 0.470 56.911 56.400 0.068 0.000 0.899 64 E CB 0.087 29.824 29.700 0.061 0.000 0.838 64 E HN 0.267 nan 8.360 nan 0.000 0.564 65 L N -0.470 120.834 121.223 0.136 0.000 2.781 65 L HA 0.199 4.539 4.340 0.001 0.000 0.245 65 L C 1.543 178.559 176.870 0.243 0.000 1.118 65 L CA 0.058 55.030 54.840 0.220 0.000 0.918 65 L CB -0.036 42.235 42.059 0.353 0.000 1.246 65 L HN 0.305 nan 8.230 nan 0.000 0.526 66 c N 1.277 119.972 118.600 0.159 0.000 2.385 66 c HA -0.176 4.394 4.570 0.001 0.000 0.275 66 c C -0.053 174.111 174.090 0.123 0.000 1.199 66 c CA 1.256 57.669 56.329 0.140 0.000 1.782 66 c CB -1.303 41.245 42.510 0.065 0.000 2.068 66 c HN 0.354 nan 8.230 nan 0.000 0.471 67 P HA -0.097 nan 4.420 nan 0.000 0.223 67 P C 1.243 178.480 177.300 -0.105 0.000 1.144 67 P CA 1.347 64.438 63.100 -0.016 0.000 0.783 67 P CB -0.162 31.519 31.700 -0.031 0.000 0.771 68 K N -1.965 118.346 120.400 -0.148 0.000 2.393 68 K HA 0.155 4.475 4.320 0.001 0.000 0.193 68 K C 0.340 176.622 176.600 -0.529 0.000 1.026 68 K CA 0.180 56.170 56.287 -0.495 0.000 1.064 68 K CB 0.048 31.999 32.500 -0.915 0.000 0.833 68 K HN 0.241 nan 8.250 nan 0.000 0.521 69 F N 0.482 120.307 119.950 -0.208 0.000 2.422 69 F HA 0.200 4.728 4.527 0.001 0.000 0.333 69 F C 0.696 176.449 175.800 -0.078 0.000 1.095 69 F CA -0.723 57.198 58.000 -0.132 0.000 1.038 69 F CB 1.783 40.788 39.000 0.009 0.000 1.156 69 F HN -0.328 nan 8.300 nan 0.000 0.483 70 S N 2.419 118.187 115.700 0.115 0.000 2.434 70 S HA 0.654 5.125 4.470 0.001 0.000 0.318 70 S C -0.936 173.960 174.600 0.495 0.000 1.062 70 S CA -0.205 58.171 58.200 0.293 0.000 1.116 70 S CB -0.143 63.210 63.200 0.254 0.000 0.977 70 S HN 0.586 nan 8.310 nan 0.000 0.480 71 S N 3.752 119.557 115.700 0.175 0.000 2.536 71 S HA 0.597 5.067 4.470 0.001 0.000 0.271 71 S C -0.923 173.250 174.600 -0.712 0.000 1.134 71 S CA -0.911 57.238 58.200 -0.085 0.000 0.897 71 S CB 1.878 65.142 63.200 0.107 0.000 1.094 71 S HN 0.814 nan 8.310 nan 0.000 0.473 72 R N 0.891 120.884 120.500 -0.844 0.000 2.673 72 R HA 0.519 4.859 4.340 0.001 0.000 0.281 72 R C -1.028 175.132 176.300 -0.233 0.000 0.991 72 R CA -0.417 55.267 56.100 -0.693 0.000 0.896 72 R CB 1.227 30.889 30.300 -1.063 0.000 1.201 72 R HN 0.615 nan 8.270 nan 0.000 0.457 73 T N 2.285 116.767 114.554 -0.120 0.000 2.866 73 T HA 0.209 4.559 4.350 0.001 0.000 0.293 73 T C 1.164 175.893 174.700 0.049 0.000 1.005 73 T CA 1.642 63.743 62.100 0.001 0.000 1.162 73 T CB 0.736 69.605 68.868 0.001 0.000 0.968 73 T HN 0.898 nan 8.240 nan 0.000 0.530 74 G N 2.618 111.491 108.800 0.122 0.000 2.217 74 G HA2 -0.254 3.707 3.960 0.001 0.000 0.246 74 G HA3 -0.254 3.707 3.960 0.001 0.000 0.246 74 G C 0.414 175.428 174.900 0.189 0.000 0.990 74 G CA 0.267 45.462 45.100 0.160 0.000 0.627 74 G HN 0.920 nan 8.290 nan 0.000 0.522 75 S N -0.527 115.289 115.700 0.194 0.000 2.745 75 S HA 0.871 5.341 4.470 0.001 0.000 0.292 75 S C 0.217 175.052 174.600 0.392 0.000 1.133 75 S CA 0.887 59.265 58.200 0.296 0.000 0.998 75 S CB 1.692 65.073 63.200 0.301 0.000 1.087 75 S HN 1.882 nan 8.310 nan 0.000 0.551 76 S N 1.402 117.398 115.700 0.494 0.000 2.596 76 S HA 0.391 4.861 4.470 0.001 0.000 0.270 76 S C 0.734 175.611 174.600 0.461 0.000 1.155 76 S CA -0.799 57.699 58.200 0.498 0.000 0.827 76 S CB 0.805 64.260 63.200 0.425 0.000 1.130 76 S HN 0.677 nan 8.310 nan 0.000 0.467 77 M N 0.643 120.329 119.600 0.142 0.000 2.213 77 M HA 0.037 4.517 4.480 0.001 0.000 0.263 77 M C 1.587 177.801 176.300 -0.143 0.000 1.062 77 M CA 1.614 56.913 55.300 -0.002 0.000 1.105 77 M CB -0.589 31.936 32.600 -0.125 0.000 1.385 77 M HN 0.782 nan 8.290 nan 0.000 0.417 78 F N 1.403 121.005 119.950 -0.581 0.000 2.163 78 F HA -0.086 4.442 4.527 0.001 0.000 0.297 78 F C 1.898 177.488 175.800 -0.351 0.000 1.094 78 F CA 1.259 58.556 58.000 -1.171 0.000 1.290 78 F CB -0.216 38.363 39.000 -0.701 0.000 1.017 78 F HN -0.054 nan 8.300 nan 0.000 0.483 79 I N -0.564 119.973 120.570 -0.056 0.000 2.202 79 I HA -0.292 3.878 4.170 0.001 0.000 0.242 79 I C 2.332 178.489 176.117 0.066 0.000 1.091 79 I CA 1.536 62.884 61.300 0.080 0.000 1.368 79 I CB -0.728 37.431 38.000 0.265 0.000 1.058 79 I HN 0.003 nan 8.210 nan 0.000 0.410 80 S N 0.411 116.197 115.700 0.143 0.000 2.474 80 S HA -0.151 4.320 4.470 0.001 0.000 0.235 80 S C 1.843 176.411 174.600 -0.054 0.000 0.997 80 S CA 1.080 59.377 58.200 0.161 0.000 0.949 80 S CB -0.244 63.205 63.200 0.415 0.000 0.766 80 S HN 0.379 nan 8.310 nan 0.000 0.517 81 M N 0.963 120.443 119.600 -0.199 0.000 2.132 81 M HA -0.082 4.398 4.480 0.001 0.000 0.263 81 M C 1.691 177.652 176.300 -0.565 0.000 1.065 81 M CA 1.754 56.819 55.300 -0.392 0.000 1.122 81 M CB -0.127 32.191 32.600 -0.469 0.000 1.365 81 M HN 0.223 nan 8.290 nan 0.000 0.411 82 H N -2.097 116.664 119.070 -0.514 0.000 2.557 82 H HA 0.148 4.705 4.556 0.001 0.000 0.281 82 H C -0.247 174.573 175.328 -0.847 0.000 0.990 82 H CA 0.443 55.991 56.048 -0.832 0.000 1.278 82 H CB 0.245 29.114 29.762 -1.489 0.000 1.451 82 H HN 0.347 nan 8.280 nan 0.000 0.516 83 W N 1.794 122.940 121.300 -0.257 0.000 2.761 83 W HA 0.275 4.935 4.660 0.001 0.000 0.340 83 W C 0.046 176.498 176.519 -0.111 0.000 1.072 83 W CA -0.752 56.450 57.345 -0.240 0.000 1.215 83 W CB 1.120 30.279 29.460 -0.502 0.000 1.420 83 W HN -0.059 nan 8.180 nan 0.000 0.519 84 N N 1.354 120.173 118.700 0.198 0.000 2.405 84 N HA 0.116 4.857 4.740 0.001 0.000 0.269 84 N C 0.036 175.669 175.510 0.205 0.000 1.249 84 N CA -0.314 52.829 53.050 0.155 0.000 0.974 84 N CB 0.213 38.764 38.487 0.107 0.000 1.204 84 N HN 0.244 nan 8.380 nan 0.000 0.565 85 N N -0.049 118.744 118.700 0.155 0.000 2.395 85 N HA 0.302 5.042 4.740 0.001 0.000 0.246 85 N C 0.625 176.218 175.510 0.137 0.000 1.246 85 N CA 0.882 54.019 53.050 0.145 0.000 0.879 85 N CB 0.102 38.651 38.487 0.103 0.000 1.098 85 N HN 0.699 nan 8.380 nan 0.000 0.444 86 G N -0.392 108.476 108.800 0.113 0.000 2.587 86 G HA2 -0.004 3.957 3.960 0.001 0.000 0.686 86 G HA3 -0.004 3.957 3.960 0.001 0.000 0.686 86 G C -0.291 174.643 174.900 0.056 0.000 1.236 86 G CA -0.254 44.889 45.100 0.072 0.000 0.820 86 G HN 0.837 nan 8.290 nan 0.000 0.645 87 S N -1.037 114.650 115.700 -0.022 0.000 3.682 87 S HA 0.146 4.616 4.470 0.001 0.000 0.354 87 S C 2.605 176.984 174.600 -0.368 0.000 1.034 87 S CA 2.330 60.459 58.200 -0.117 0.000 1.084 87 S CB -1.316 61.874 63.200 -0.016 0.000 0.903 87 S HN 2.938 nan 8.310 nan 0.000 0.470 88 G N -0.808 107.808 108.800 -0.308 0.000 2.162 88 G HA2 -0.312 3.649 3.960 0.001 0.000 0.260 88 G HA3 -0.312 3.649 3.960 0.001 0.000 0.260 88 G C -0.071 174.521 174.900 -0.514 0.000 0.976 88 G CA 0.334 45.181 45.100 -0.423 0.000 0.655 88 G HN 0.697 nan 8.290 nan 0.000 0.533 89 F N 1.411 121.256 119.950 -0.175 0.000 2.411 89 F HA 0.429 4.956 4.527 0.001 0.000 0.352 89 F C -0.070 175.712 175.800 -0.030 0.000 1.123 89 F CA -1.018 56.880 58.000 -0.169 0.000 1.044 89 F CB 1.454 40.279 39.000 -0.291 0.000 1.135 89 F HN -0.115 nan 8.300 nan 0.000 0.461 90 D N 3.680 124.215 120.400 0.225 0.000 2.412 90 D HA 0.399 5.040 4.640 0.001 0.000 0.224 90 D C -0.370 176.070 176.300 0.233 0.000 1.093 90 D CA 0.018 54.128 54.000 0.183 0.000 0.850 90 D CB 1.731 42.612 40.800 0.135 0.000 1.046 90 D HN 0.512 nan 8.370 nan 0.000 0.507 91 A N 2.820 125.774 122.820 0.223 0.000 2.303 91 A HA 0.694 5.015 4.320 0.001 0.000 0.317 91 A C -0.942 176.811 177.584 0.282 0.000 1.149 91 A CA -0.601 51.582 52.037 0.242 0.000 0.822 91 A CB 0.785 19.897 19.000 0.185 0.000 1.131 91 A HN 0.543 nan 8.150 nan 0.000 0.493 92 F N 0.975 120.972 119.950 0.078 0.000 2.574 92 F HA 0.334 4.862 4.527 0.001 0.000 0.313 92 F C -0.728 175.058 175.800 -0.023 0.000 1.130 92 F CA -0.765 57.202 58.000 -0.055 0.000 0.936 92 F CB 1.956 40.796 39.000 -0.266 0.000 1.219 92 F HN 0.541 nan 8.300 nan 0.000 0.445 93 D N 5.878 125.817 120.400 -0.768 0.000 2.885 93 D HA 0.000 4.641 4.640 0.001 0.000 0.234 93 D C -0.376 175.519 176.300 -0.674 0.000 1.129 93 D CA 0.466 54.139 54.000 -0.545 0.000 0.991 93 D CB -0.629 39.955 40.800 -0.360 0.000 1.137 93 D HN 0.346 nan 8.370 nan 0.000 0.459 94 Y N 0.980 121.043 120.300 -0.395 0.000 2.996 94 Y HA -0.128 4.423 4.550 0.001 0.000 0.347 94 Y C 1.301 177.308 175.900 0.178 0.000 1.276 94 Y CA 0.585 58.747 58.100 0.103 0.000 1.601 94 Y CB 0.296 39.089 38.460 0.555 0.000 1.193 94 Y HN -0.053 nan 8.280 nan 0.000 0.582 95 S N 3.870 119.761 115.700 0.318 0.000 2.614 95 S HA 0.476 4.946 4.470 0.001 0.000 0.259 95 S C -1.567 173.115 174.600 0.136 0.000 1.118 95 S CA -0.707 57.620 58.200 0.212 0.000 1.065 95 S CB 0.252 63.485 63.200 0.054 0.000 1.121 95 S HN 0.693 nan 8.310 nan 0.000 0.458 96 N N 2.124 120.926 118.700 0.169 0.000 2.504 96 N HA 0.551 5.291 4.740 0.001 0.000 0.268 96 N C -1.666 173.870 175.510 0.043 0.000 1.184 96 N CA -0.176 52.842 53.050 -0.055 0.000 0.875 96 N CB 1.903 40.071 38.487 -0.532 0.000 1.630 96 N HN 0.613 nan 8.380 nan 0.000 0.486 97 c N 0.442 119.015 118.600 -0.045 0.000 2.456 97 c HA 1.034 5.604 4.570 0.001 0.000 0.325 97 c C 0.530 174.585 174.090 -0.059 0.000 1.217 97 c CA -0.635 55.692 56.329 -0.003 0.000 1.687 97 c CB 0.701 43.206 42.510 -0.009 0.000 2.270 97 c HN 0.762 nan 8.230 nan 0.000 0.499 98 G N 1.243 110.046 108.800 0.006 0.000 2.503 98 G HA2 0.398 4.358 3.960 0.001 0.000 0.305 98 G HA3 0.398 4.358 3.960 0.001 0.000 0.305 98 G C -0.171 174.776 174.900 0.078 0.000 1.575 98 G CA -0.311 44.795 45.100 0.011 0.000 0.890 98 G HN 0.492 nan 8.290 nan 0.000 0.612 99 V N 0.678 120.644 119.914 0.088 0.000 2.427 99 V HA 0.021 4.141 4.120 0.001 0.000 0.248 99 V C 1.264 177.411 176.094 0.088 0.000 1.051 99 V CA 1.784 64.135 62.300 0.086 0.000 1.048 99 V CB -0.363 31.515 31.823 0.090 0.000 0.666 99 V HN 0.666 nan 8.190 nan 0.000 0.456 100 E N -0.023 120.274 120.200 0.163 0.000 2.179 100 E HA 0.534 4.884 4.350 0.001 0.000 0.275 100 E C -0.770 175.992 176.600 0.270 0.000 0.945 100 E CA -0.474 56.055 56.400 0.215 0.000 0.792 100 E CB 1.593 31.491 29.700 0.329 0.000 1.125 100 E HN 0.321 nan 8.360 nan 0.000 0.397 101 K N 1.414 121.974 120.400 0.268 0.000 2.443 101 K HA 0.472 4.792 4.320 0.001 0.000 0.252 101 K C -1.350 175.409 176.600 0.264 0.000 0.933 101 K CA -0.735 55.700 56.287 0.246 0.000 0.792 101 K CB 2.434 35.114 32.500 0.299 0.000 1.185 101 K HN 0.163 nan 8.250 nan 0.000 0.425 102 V N 4.040 124.061 119.914 0.178 0.000 2.376 102 V HA 0.393 4.514 4.120 0.001 0.000 0.287 102 V C -1.025 175.223 176.094 0.256 0.000 1.015 102 V CA -0.766 61.693 62.300 0.264 0.000 0.834 102 V CB 0.460 32.458 31.823 0.291 0.000 1.001 102 V HN 0.585 nan 8.190 nan 0.000 0.428 103 F N 4.772 124.985 119.950 0.437 0.000 2.405 103 F HA 0.480 5.008 4.527 0.001 0.000 0.355 103 F C -0.259 175.871 175.800 0.551 0.000 1.121 103 F CA -0.381 57.927 58.000 0.514 0.000 1.112 103 F CB 1.167 40.433 39.000 0.443 0.000 1.126 103 F HN 0.522 nan 8.300 nan 0.000 0.481 104 Y N 4.357 124.998 120.300 0.569 0.000 2.628 104 Y HA 0.468 5.019 4.550 0.001 0.000 0.354 104 Y C -1.138 174.964 175.900 0.337 0.000 1.061 104 Y CA -1.004 57.332 58.100 0.394 0.000 1.251 104 Y CB 0.023 38.671 38.460 0.313 0.000 1.098 104 Y HN 0.730 nan 8.280 nan 0.000 0.626 105 E N 0.709 120.968 120.200 0.098 0.000 2.429 105 E HA 0.722 5.073 4.350 0.001 0.000 0.277 105 E C 0.207 176.829 176.600 0.036 0.000 1.130 105 E CA -0.572 55.835 56.400 0.011 0.000 0.875 105 E CB 0.622 30.467 29.700 0.242 0.000 1.443 105 E HN 0.600 nan 8.360 nan 0.000 0.444 106 G N -0.847 108.001 108.800 0.080 0.000 2.255 106 G HA2 -0.266 3.695 3.960 0.001 0.000 0.196 106 G HA3 -0.266 3.695 3.960 0.001 0.000 0.196 106 G C 0.889 175.795 174.900 0.010 0.000 0.998 106 G CA 0.193 45.360 45.100 0.112 0.000 0.656 106 G HN 1.002 nan 8.290 nan 0.000 0.490 107 V N 1.523 121.319 119.914 -0.197 0.000 2.568 107 V HA -0.090 4.031 4.120 0.001 0.000 0.253 107 V C 2.068 177.965 176.094 -0.329 0.000 1.072 107 V CA 2.606 64.619 62.300 -0.478 0.000 1.084 107 V CB -0.330 30.927 31.823 -0.944 0.000 0.676 107 V HN 0.500 nan 8.190 nan 0.000 0.469 108 N N -0.817 117.864 118.700 -0.032 0.000 2.515 108 N HA 0.031 4.772 4.740 0.001 0.000 0.191 108 N C 0.008 175.707 175.510 0.314 0.000 1.182 108 N CA 0.511 53.684 53.050 0.204 0.000 0.879 108 N CB 0.158 38.782 38.487 0.228 0.000 0.984 108 N HN 0.603 nan 8.380 nan 0.000 0.453 109 F N 0.813 120.901 119.950 0.230 0.000 2.646 109 F HA 0.251 4.778 4.527 0.001 0.000 0.336 109 F C -0.076 175.867 175.800 0.239 0.000 1.437 109 F CA -0.493 57.675 58.000 0.281 0.000 1.142 109 F CB 0.401 39.662 39.000 0.434 0.000 1.530 109 F HN -0.264 nan 8.300 nan 0.000 0.591 110 S N 1.851 117.776 115.700 0.374 0.000 2.738 110 S HA 0.333 4.803 4.470 0.001 0.000 0.284 110 S C -1.772 173.027 174.600 0.333 0.000 1.146 110 S CA -1.098 57.307 58.200 0.341 0.000 0.997 110 S CB 1.144 64.518 63.200 0.291 0.000 1.081 110 S HN 0.202 nan 8.310 nan 0.000 0.553 111 P HA -0.097 nan 4.420 nan 0.000 0.226 111 P C 0.992 178.400 177.300 0.180 0.000 1.146 111 P CA 0.997 64.240 63.100 0.239 0.000 0.773 111 P CB -0.077 31.749 31.700 0.211 0.000 0.772 112 H N 0.142 119.299 119.070 0.145 0.000 2.457 112 H HA -0.100 4.457 4.556 0.001 0.000 0.297 112 H C 2.080 177.387 175.328 -0.035 0.000 1.092 112 H CA 1.529 57.608 56.048 0.053 0.000 1.309 112 H CB -0.231 29.565 29.762 0.057 0.000 1.382 112 H HN -0.082 nan 8.280 nan 0.000 0.535 113 R N 0.079 120.496 120.500 -0.137 0.000 2.189 113 R HA -0.104 4.236 4.340 0.001 0.000 0.223 113 R C 0.071 176.204 176.300 -0.278 0.000 1.092 113 R CA 0.951 56.858 56.100 -0.323 0.000 0.989 113 R CB 0.095 30.082 30.300 -0.521 0.000 0.876 113 R HN 0.437 nan 8.270 nan 0.000 0.457 114 N N -0.858 117.752 118.700 -0.150 0.000 2.721 114 N HA -0.301 4.439 4.740 0.001 0.000 0.249 114 N C -1.129 174.345 175.510 -0.059 0.000 1.072 114 N CA 1.230 54.230 53.050 -0.084 0.000 0.710 114 N CB -1.757 36.649 38.487 -0.135 0.000 0.993 114 N HN 0.409 nan 8.380 nan 0.000 0.547 115 Y N 0.371 120.566 120.300 -0.174 0.000 2.310 115 Y HA 0.480 5.031 4.550 0.001 0.000 0.326 115 Y C 0.545 176.430 175.900 -0.025 0.000 1.151 115 Y CA 0.052 58.044 58.100 -0.181 0.000 1.195 115 Y CB 1.420 39.683 38.460 -0.328 0.000 1.210 115 Y HN 0.067 nan 8.280 nan 0.000 0.483 116 T N 5.274 119.553 114.554 -0.459 0.000 3.097 116 T HA 0.162 4.512 4.350 0.001 0.000 0.332 116 T C -0.401 174.074 174.700 -0.374 0.000 1.269 116 T CA -0.494 61.551 62.100 -0.091 0.000 1.076 116 T CB 0.716 69.648 68.868 0.107 0.000 1.209 116 T HN 0.969 nan 8.240 nan 0.000 0.474 117 c N 4.460 123.101 118.600 0.070 0.000 2.541 117 c HA 0.455 5.025 4.570 0.001 0.000 0.284 117 c C 0.585 174.649 174.090 -0.043 0.000 1.341 117 c CA 0.446 56.771 56.329 -0.005 0.000 1.732 117 c CB -0.806 41.832 42.510 0.212 0.000 2.126 117 c HN 0.840 nan 8.230 nan 0.000 0.505 118 Y N -0.075 120.341 120.300 0.193 0.000 3.267 118 Y HA 0.374 4.924 4.550 0.001 0.000 0.326 118 Y C 1.524 177.515 175.900 0.152 0.000 1.464 118 Y CA -0.196 58.005 58.100 0.169 0.000 0.870 118 Y CB -0.178 38.409 38.460 0.212 0.000 1.253 118 Y HN -0.136 nan 8.280 nan 0.000 0.792 119 Q N 0.967 120.965 119.800 0.330 0.000 2.415 119 Q HA -0.025 4.315 4.340 0.001 0.000 0.206 119 Q C 1.507 177.617 176.000 0.183 0.000 0.946 119 Q CA 0.197 56.118 55.803 0.197 0.000 0.951 119 Q CB -0.011 28.820 28.738 0.155 0.000 1.026 119 Q HN 0.507 nan 8.270 nan 0.000 0.510 120 E N 0.066 120.406 120.200 0.234 0.000 2.150 120 E HA -0.077 4.273 4.350 0.001 0.000 0.193 120 E C 0.896 177.633 176.600 0.227 0.000 0.985 120 E CA 1.078 57.595 56.400 0.194 0.000 0.814 120 E CB -0.362 29.431 29.700 0.154 0.000 0.752 120 E HN 0.148 nan 8.360 nan 0.000 0.466 121 G N 0.475 109.450 108.800 0.291 0.000 2.855 121 G HA2 -0.318 3.643 3.960 0.001 0.000 0.352 121 G HA3 -0.318 3.643 3.960 0.001 0.000 0.352 121 G C 0.639 175.778 174.900 0.398 0.000 1.415 121 G CA 0.318 45.583 45.100 0.275 0.000 0.871 121 G HN 0.194 nan 8.290 nan 0.000 0.543 122 S N -0.052 115.839 115.700 0.319 0.000 2.368 122 S HA -0.235 4.236 4.470 0.001 0.000 0.226 122 S C 2.916 177.738 174.600 0.370 0.000 1.044 122 S CA 3.223 61.641 58.200 0.363 0.000 1.062 122 S CB -0.590 62.755 63.200 0.241 0.000 0.931 122 S HN 1.937 nan 8.310 nan 0.000 0.440 123 S N 1.340 117.190 115.700 0.250 0.000 2.402 123 S HA -0.017 4.454 4.470 0.001 0.000 0.229 123 S C 2.088 176.789 174.600 0.168 0.000 1.021 123 S CA 1.198 59.510 58.200 0.187 0.000 0.974 123 S CB -1.089 62.187 63.200 0.127 0.000 0.800 123 S HN 0.528 nan 8.310 nan 0.000 0.484 124 G N -0.082 108.823 108.800 0.175 0.000 2.462 124 G HA2 -0.160 3.801 3.960 0.001 0.000 0.220 124 G HA3 -0.160 3.801 3.960 0.001 0.000 0.220 124 G C 0.941 175.808 174.900 -0.055 0.000 1.121 124 G CA 0.619 45.752 45.100 0.056 0.000 0.758 124 G HN 0.680 nan 8.290 nan 0.000 0.559 125 W N -0.399 121.034 121.300 0.222 0.000 3.077 125 W HA 0.278 4.938 4.660 0.001 0.000 0.266 125 W C 2.235 178.818 176.519 0.105 0.000 1.300 125 W CA -0.322 57.157 57.345 0.223 0.000 1.586 125 W CB 0.153 29.872 29.460 0.431 0.000 1.103 125 W HN -0.025 nan 8.180 nan 0.000 0.652 126 V N -0.739 119.335 119.914 0.265 0.000 2.379 126 V HA -0.262 3.859 4.120 0.001 0.000 0.245 126 V C 2.230 178.339 176.094 0.025 0.000 1.044 126 V CA 2.079 64.458 62.300 0.132 0.000 1.036 126 V CB -0.904 31.000 31.823 0.136 0.000 0.664 126 V HN 0.033 nan 8.190 nan 0.000 0.453 127 S N 0.507 116.217 115.700 0.016 0.000 2.359 127 S HA -0.208 4.262 4.470 0.001 0.000 0.224 127 S C 1.925 176.500 174.600 -0.042 0.000 1.035 127 S CA 1.747 59.933 58.200 -0.023 0.000 1.018 127 S CB -0.430 62.746 63.200 -0.040 0.000 0.876 127 S HN 0.624 nan 8.310 nan 0.000 0.448 128 N N 1.255 119.902 118.700 -0.089 0.000 2.084 128 N HA -0.092 4.648 4.740 0.001 0.000 0.190 128 N C 1.639 177.098 175.510 -0.085 0.000 1.030 128 N CA 0.960 54.013 53.050 0.006 0.000 0.849 128 N CB -0.387 38.029 38.487 -0.120 0.000 1.012 128 N HN 0.416 nan 8.380 nan 0.000 0.423 129 K N 0.945 121.102 120.400 -0.406 0.000 2.063 129 K HA -0.082 4.238 4.320 0.001 0.000 0.208 129 K C 1.778 178.229 176.600 -0.249 0.000 1.048 129 K CA 0.992 56.799 56.287 -0.801 0.000 0.928 129 K CB -0.031 32.141 32.500 -0.548 0.000 0.713 129 K HN -0.074 nan 8.250 nan 0.000 0.442 130 V N 0.649 120.495 119.914 -0.113 0.000 2.343 130 V HA -0.182 3.938 4.120 0.001 0.000 0.247 130 V C 2.400 178.458 176.094 -0.061 0.000 1.051 130 V CA 2.081 64.352 62.300 -0.048 0.000 1.036 130 V CB -0.849 30.956 31.823 -0.030 0.000 0.654 130 V HN 0.614 nan 8.190 nan 0.000 0.451 131 G N -0.540 108.243 108.800 -0.027 0.000 2.459 131 G HA2 -0.346 3.615 3.960 0.001 0.000 0.217 131 G HA3 -0.346 3.615 3.960 0.001 0.000 0.217 131 G C 1.562 176.313 174.900 -0.247 0.000 1.183 131 G CA 1.190 46.318 45.100 0.047 0.000 0.776 131 G HN 0.504 nan 8.290 nan 0.000 0.552 132 F N 0.427 119.854 119.950 -0.872 0.000 2.069 132 F HA -0.088 4.439 4.527 0.001 0.000 0.298 132 F C 2.526 177.818 175.800 -0.847 0.000 1.113 132 F CA 1.496 58.693 58.000 -1.338 0.000 1.214 132 F CB -0.310 38.059 39.000 -1.053 0.000 0.978 132 F HN 0.169 nan 8.300 nan 0.000 0.474 133 Y N 0.536 120.476 120.300 -0.601 0.000 2.200 133 Y HA -0.181 4.370 4.550 0.001 0.000 0.290 133 Y C 2.876 178.235 175.900 -0.902 0.000 1.137 133 Y CA 1.676 59.228 58.100 -0.912 0.000 1.163 133 Y CB -1.156 36.896 38.460 -0.679 0.000 0.988 133 Y HN 0.050 nan 8.280 nan 0.000 0.518 134 S N -0.115 115.392 115.700 -0.322 0.000 2.365 134 S HA -0.286 4.185 4.470 0.001 0.000 0.225 134 S C 2.018 176.424 174.600 -0.322 0.000 1.039 134 S CA 1.943 60.053 58.200 -0.149 0.000 1.033 134 S CB -0.324 62.851 63.200 -0.041 0.000 0.887 134 S HN 0.259 nan 8.310 nan 0.000 0.447 135 K N 1.022 121.179 120.400 -0.406 0.000 2.031 135 K HA 0.054 4.374 4.320 0.001 0.000 0.205 135 K C 1.978 178.263 176.600 -0.525 0.000 1.049 135 K CA 0.723 56.774 56.287 -0.394 0.000 0.939 135 K CB -0.643 31.694 32.500 -0.272 0.000 0.717 135 K HN 0.228 nan 8.250 nan 0.000 0.438 136 L N 0.093 120.818 121.223 -0.831 0.000 1.970 136 L HA -0.205 4.135 4.340 0.001 0.000 0.212 136 L C 1.813 178.335 176.870 -0.579 0.000 1.071 136 L CA 1.890 56.197 54.840 -0.888 0.000 0.751 136 L CB -0.928 40.276 42.059 -1.425 0.000 0.889 136 L HN 0.236 nan 8.230 nan 0.000 0.432 137 Y N 0.290 120.279 120.300 -0.518 0.000 2.097 137 Y HA -0.244 4.306 4.550 0.001 0.000 0.282 137 Y C 3.150 178.891 175.900 -0.264 0.000 1.152 137 Y CA 1.450 59.334 58.100 -0.359 0.000 1.136 137 Y CB -1.718 36.680 38.460 -0.103 0.000 0.975 137 Y HN 0.521 nan 8.280 nan 0.000 0.498 138 S N -0.365 115.123 115.700 -0.354 0.000 2.368 138 S HA -0.235 4.236 4.470 0.001 0.000 0.225 138 S C 2.037 176.469 174.600 -0.281 0.000 1.030 138 S CA 1.527 59.369 58.200 -0.597 0.000 0.999 138 S CB -0.696 61.808 63.200 -1.160 0.000 0.844 138 S HN 0.451 nan 8.310 nan 0.000 0.459 139 M N 1.485 120.930 119.600 -0.257 0.000 2.117 139 M HA -0.012 4.469 4.480 0.001 0.000 0.262 139 M C 2.740 178.981 176.300 -0.098 0.000 1.065 139 M CA 1.586 56.789 55.300 -0.163 0.000 1.114 139 M CB -0.753 31.744 32.600 -0.173 0.000 1.361 139 M HN 0.589 nan 8.290 nan 0.000 0.408 140 A N 0.206 122.972 122.820 -0.090 0.000 1.972 140 A HA -0.154 4.166 4.320 0.001 0.000 0.219 140 A C 2.222 179.842 177.584 0.060 0.000 1.169 140 A CA 1.986 54.033 52.037 0.016 0.000 0.635 140 A CB -0.862 18.194 19.000 0.094 0.000 0.810 140 A HN 0.605 nan 8.150 nan 0.000 0.446 141 S N -0.444 115.276 115.700 0.034 0.000 2.474 141 S HA -0.100 4.371 4.470 0.001 0.000 0.235 141 S C 1.476 176.069 174.600 -0.011 0.000 0.997 141 S CA 1.681 59.900 58.200 0.032 0.000 0.949 141 S CB -0.870 62.361 63.200 0.053 0.000 0.766 141 S HN 0.818 nan 8.310 nan 0.000 0.517 142 T N -1.647 112.898 114.554 -0.015 0.000 3.174 142 T HA 0.494 4.845 4.350 0.001 0.000 0.269 142 T C 0.230 174.932 174.700 0.004 0.000 1.017 142 T CA -0.464 61.627 62.100 -0.015 0.000 0.899 142 T CB 0.114 68.969 68.868 -0.022 0.000 1.077 142 T HN 0.206 nan 8.240 nan 0.000 0.552 143 S N 0.259 115.970 115.700 0.019 0.000 2.671 143 S HA 0.661 5.132 4.470 0.001 0.000 0.299 143 S C 0.511 175.144 174.600 0.055 0.000 1.116 143 S CA -1.068 57.152 58.200 0.032 0.000 0.912 143 S CB 3.030 66.247 63.200 0.028 0.000 1.130 143 S HN 0.360 nan 8.310 nan 0.000 0.501 144 R N -0.401 120.134 120.500 0.058 0.000 2.125 144 R HA 0.333 4.673 4.340 0.001 0.000 0.195 144 R C -0.196 176.158 176.300 0.089 0.000 1.138 144 R CA 0.523 56.665 56.100 0.070 0.000 1.123 144 R CB -0.290 30.042 30.300 0.053 0.000 1.049 144 R HN 0.668 nan 8.270 nan 0.000 0.503 145 c N 1.605 120.250 118.600 0.075 0.000 2.401 145 c HA 0.580 5.151 4.570 0.001 0.000 0.365 145 c C -0.138 174.024 174.090 0.120 0.000 1.250 145 c CA -0.645 55.742 56.329 0.096 0.000 2.131 145 c CB 0.353 42.900 42.510 0.061 0.000 2.445 145 c HN 0.420 nan 8.230 nan 0.000 0.550 146 I N 3.234 123.921 120.570 0.195 0.000 2.569 146 I HA 0.510 4.681 4.170 0.001 0.000 0.290 146 I C -0.488 175.802 176.117 0.287 0.000 1.088 146 I CA -0.304 61.117 61.300 0.203 0.000 1.047 146 I CB 1.565 39.657 38.000 0.154 0.000 1.237 146 I HN 0.743 nan 8.210 nan 0.000 0.421 147 K N 5.922 126.491 120.400 0.281 0.000 2.550 147 K HA 0.482 4.803 4.320 0.001 0.000 0.252 147 K C -1.835 174.927 176.600 0.270 0.000 0.943 147 K CA -0.903 55.561 56.287 0.295 0.000 0.806 147 K CB 2.348 34.941 32.500 0.155 0.000 1.289 147 K HN 0.419 nan 8.250 nan 0.000 0.435 148 L N 5.122 126.486 121.223 0.236 0.000 2.455 148 L HA 0.370 4.710 4.340 0.001 0.000 0.272 148 L C -0.474 176.345 176.870 -0.084 0.000 1.174 148 L CA 0.315 55.069 54.840 -0.142 0.000 0.869 148 L CB 0.287 42.230 42.059 -0.194 0.000 1.130 148 L HN 0.725 nan 8.230 nan 0.000 0.474 149 I N 1.375 121.876 120.570 -0.115 0.000 2.865 149 I HA 0.564 4.734 4.170 0.001 0.000 0.302 149 I C -1.020 175.060 176.117 -0.062 0.000 1.140 149 I CA -0.947 60.323 61.300 -0.051 0.000 1.021 149 I CB 2.160 40.164 38.000 0.007 0.000 1.233 149 I HN 0.417 nan 8.210 nan 0.000 0.427 150 N N 4.377 123.054 118.700 -0.037 0.000 2.426 150 N HA 0.426 5.166 4.740 0.001 0.000 0.275 150 N C -0.754 174.751 175.510 -0.009 0.000 1.019 150 N CA -0.441 52.590 53.050 -0.033 0.000 0.941 150 N CB 1.812 40.283 38.487 -0.026 0.000 1.123 150 N HN 0.403 nan 8.380 nan 0.000 0.486 151 L N 1.565 122.782 121.223 -0.009 0.000 2.453 151 L HA 0.190 4.531 4.340 0.001 0.000 0.261 151 L C 0.928 177.809 176.870 0.019 0.000 1.179 151 L CA 0.031 54.878 54.840 0.013 0.000 0.813 151 L CB 0.202 42.266 42.059 0.009 0.000 1.110 151 L HN 0.365 nan 8.230 nan 0.000 0.466 152 D N 2.218 122.632 120.400 0.024 0.000 2.372 152 D HA 0.165 4.805 4.640 0.001 0.000 0.243 152 D C -2.016 174.288 176.300 0.006 0.000 1.121 152 D CA -0.789 53.218 54.000 0.011 0.000 0.898 152 D CB 0.412 41.214 40.800 0.005 0.000 1.202 152 D HN 0.296 nan 8.370 nan 0.000 0.428 153 P HA 0.083 nan 4.420 nan 0.000 0.265 153 P C -2.297 174.925 177.300 -0.130 0.000 1.187 153 P CA -0.776 62.275 63.100 -0.082 0.000 0.766 153 P CB -0.424 31.215 31.700 -0.101 0.000 0.820 154 P HA 0.035 nan 4.420 nan 0.000 0.274 154 P C -0.173 177.002 177.300 -0.209 0.000 1.246 154 P CA -0.093 62.884 63.100 -0.204 0.000 0.795 154 P CB -0.024 31.452 31.700 -0.373 0.000 1.006 155 T N -1.224 113.269 114.554 -0.102 0.000 2.934 155 T HA -0.007 4.343 4.350 0.001 0.000 0.306 155 T C 0.603 175.215 174.700 -0.146 0.000 1.042 155 T CA -0.418 61.629 62.100 -0.089 0.000 1.145 155 T CB -0.360 68.492 68.868 -0.027 0.000 0.982 155 T HN 0.384 nan 8.240 nan 0.000 0.544 156 N N 1.962 120.558 118.700 -0.172 0.000 2.441 156 N HA 0.327 5.068 4.740 0.001 0.000 0.251 156 N C -0.589 174.831 175.510 -0.150 0.000 1.242 156 N CA -0.152 52.728 53.050 -0.283 0.000 0.898 156 N CB 0.246 38.631 38.487 -0.169 0.000 1.100 156 N HN 0.693 nan 8.380 nan 0.000 0.443 157 F N -1.427 118.509 119.950 -0.024 0.000 2.643 157 F HA 0.606 5.133 4.527 0.001 0.000 0.314 157 F C -0.424 175.486 175.800 0.182 0.000 1.096 157 F CA -0.989 57.039 58.000 0.046 0.000 0.953 157 F CB 1.174 40.208 39.000 0.057 0.000 1.345 157 F HN 0.248 nan 8.300 nan 0.000 0.468 158 T N -2.015 112.871 114.554 0.554 0.000 2.831 158 T HA 0.438 4.789 4.350 0.001 0.000 0.287 158 T C -0.790 174.261 174.700 0.584 0.000 1.070 158 T CA -1.182 61.236 62.100 0.530 0.000 1.010 158 T CB 1.208 70.230 68.868 0.257 0.000 1.264 158 T HN 0.820 nan 8.240 nan 0.000 0.532 159 N N 0.910 119.832 118.700 0.369 0.000 2.726 159 N HA -0.141 4.600 4.740 0.001 0.000 0.253 159 N C -0.894 174.827 175.510 0.351 0.000 1.059 159 N CA 1.062 54.269 53.050 0.261 0.000 0.701 159 N CB -1.676 36.939 38.487 0.213 0.000 0.899 159 N HN 0.910 nan 8.380 nan 0.000 0.548 160 Y N -1.913 118.466 120.300 0.131 0.000 2.689 160 Y HA 0.785 5.336 4.550 0.001 0.000 0.333 160 Y C -0.289 175.624 175.900 0.022 0.000 1.190 160 Y CA -1.490 56.625 58.100 0.025 0.000 1.063 160 Y CB 1.279 39.702 38.460 -0.061 0.000 1.294 160 Y HN 0.164 nan 8.280 nan 0.000 0.466 161 R N 0.960 121.500 120.500 0.068 0.000 2.725 161 R HA 0.519 4.859 4.340 0.001 0.000 0.277 161 R C -1.567 174.837 176.300 0.174 0.000 0.987 161 R CA -1.002 55.110 56.100 0.020 0.000 0.901 161 R CB 1.409 31.716 30.300 0.012 0.000 1.207 161 R HN 0.640 nan 8.270 nan 0.000 0.463 162 N N 0.547 119.346 118.700 0.165 0.000 2.441 162 N HA 0.083 4.823 4.740 0.001 0.000 0.251 162 N C 0.108 175.696 175.510 0.130 0.000 1.242 162 N CA 0.562 53.709 53.050 0.162 0.000 0.898 162 N CB 0.952 39.522 38.487 0.138 0.000 1.100 162 N HN 0.760 nan 8.380 nan 0.000 0.443 163 G N -0.037 108.839 108.800 0.126 0.000 2.544 163 G HA2 0.365 4.326 3.960 0.001 0.000 0.242 163 G HA3 0.365 4.326 3.960 0.001 0.000 0.242 163 G C -0.074 174.933 174.900 0.179 0.000 1.247 163 G CA -0.210 44.993 45.100 0.173 0.000 0.840 163 G HN 0.571 nan 8.290 nan 0.000 0.578 164 T N -2.222 112.467 114.554 0.226 0.000 2.907 164 T HA 0.477 4.828 4.350 0.001 0.000 0.292 164 T C -0.296 174.524 174.700 0.199 0.000 1.043 164 T CA -0.846 61.361 62.100 0.179 0.000 1.003 164 T CB 1.317 70.265 68.868 0.134 0.000 1.084 164 T HN 0.545 nan 8.240 nan 0.000 0.483 165 c N 2.381 121.022 118.600 0.070 0.000 2.463 165 c HA 0.475 5.046 4.570 0.001 0.000 0.380 165 c C 2.392 176.324 174.090 -0.264 0.000 1.264 165 c CA -0.339 55.915 56.329 -0.126 0.000 2.161 165 c CB 0.313 42.751 42.510 -0.120 0.000 2.515 165 c HN 0.884 nan 8.230 nan 0.000 0.565 166 V N 1.925 121.491 119.914 -0.581 0.000 2.725 166 V HA 0.203 4.324 4.120 0.001 0.000 0.247 166 V C 1.339 177.261 176.094 -0.288 0.000 1.058 166 V CA 1.084 63.160 62.300 -0.374 0.000 1.080 166 V CB -1.553 30.043 31.823 -0.378 0.000 0.713 166 V HN 0.972 nan 8.190 nan 0.000 0.465 167 G N 1.131 109.725 108.800 -0.344 0.000 2.464 167 G HA2 0.129 4.090 3.960 0.001 0.000 0.231 167 G HA3 0.129 4.090 3.960 0.001 0.000 0.231 167 G C 0.272 175.033 174.900 -0.231 0.000 1.267 167 G CA 0.557 45.508 45.100 -0.249 0.000 0.863 167 G HN 0.673 nan 8.290 nan 0.000 0.559 168 N N -0.383 118.206 118.700 -0.184 0.000 2.738 168 N HA -0.172 4.568 4.740 0.001 0.000 0.249 168 N C 1.385 176.816 175.510 -0.131 0.000 1.047 168 N CA 2.113 55.066 53.050 -0.162 0.000 0.707 168 N CB -1.337 37.024 38.487 -0.209 0.000 0.937 168 N HN 1.998 nan 8.380 nan 0.000 0.545 169 G N -1.279 107.455 108.800 -0.110 0.000 2.258 169 G HA2 -0.011 3.949 3.960 0.001 0.000 0.274 169 G HA3 -0.011 3.949 3.960 0.001 0.000 0.274 169 G C 1.205 176.055 174.900 -0.084 0.000 1.021 169 G CA 1.319 46.368 45.100 -0.085 0.000 0.798 169 G HN 1.745 nan 8.290 nan 0.000 0.507 170 G N -1.844 106.891 108.800 -0.108 0.000 2.162 170 G HA2 -0.022 3.938 3.960 0.001 0.000 0.260 170 G HA3 -0.022 3.938 3.960 0.001 0.000 0.260 170 G C 1.004 175.860 174.900 -0.075 0.000 0.976 170 G CA 1.573 46.619 45.100 -0.089 0.000 0.655 170 G HN 2.357 nan 8.290 nan 0.000 0.533 171 T N -2.581 111.915 114.554 -0.096 0.000 3.264 171 T HA 0.712 5.062 4.350 0.001 0.000 0.257 171 T C 0.535 175.168 174.700 -0.112 0.000 0.976 171 T CA 0.953 63.000 62.100 -0.088 0.000 0.908 171 T CB 0.762 69.573 68.868 -0.095 0.000 1.082 171 T HN 1.624 nan 8.240 nan 0.000 0.567 172 A N 1.366 124.113 122.820 -0.122 0.000 2.304 172 A HA 0.613 4.933 4.320 0.001 0.000 0.314 172 A C 0.055 177.685 177.584 0.077 0.000 1.187 172 A CA -0.958 51.005 52.037 -0.124 0.000 0.810 172 A CB 0.946 19.674 19.000 -0.455 0.000 1.183 172 A HN 0.442 nan 8.150 nan 0.000 0.487 173 K N 3.870 124.435 120.400 0.275 0.000 2.349 173 K HA 0.240 4.560 4.320 0.001 0.000 0.289 173 K C 0.129 177.065 176.600 0.561 0.000 1.064 173 K CA -0.217 56.292 56.287 0.370 0.000 0.947 173 K CB 0.304 33.052 32.500 0.413 0.000 1.007 173 K HN 0.879 nan 8.250 nan 0.000 0.478 174 M N 6.409 126.201 119.600 0.320 0.000 2.249 174 M HA 0.092 4.572 4.480 0.001 0.000 0.340 174 M C -2.057 174.324 176.300 0.136 0.000 1.166 174 M CA -1.008 54.413 55.300 0.203 0.000 1.115 174 M CB 0.587 33.257 32.600 0.117 0.000 1.606 174 M HN 0.402 nan 8.290 nan 0.000 0.448 175 P HA -0.106 nan 4.420 nan 0.000 0.263 175 P C -0.522 176.586 177.300 -0.319 0.000 1.168 175 P CA 0.389 63.057 63.100 -0.719 0.000 0.759 175 P CB 0.360 31.686 31.700 -0.623 0.000 0.782 176 D N 0.880 121.098 120.400 -0.303 0.000 2.269 176 D HA -0.084 4.557 4.640 0.001 0.000 0.208 176 D C 0.483 176.644 176.300 -0.231 0.000 0.963 176 D CA 1.587 55.489 54.000 -0.163 0.000 0.864 176 D CB 0.002 40.760 40.800 -0.070 0.000 0.936 176 D HN 0.358 nan 8.370 nan 0.000 0.505 177 N N 0.402 118.926 118.700 -0.295 0.000 2.519 177 N HA 0.193 4.933 4.740 0.001 0.000 0.286 177 N C -2.911 172.468 175.510 -0.218 0.000 1.079 177 N CA -1.677 51.204 53.050 -0.282 0.000 0.878 177 N CB 2.374 40.690 38.487 -0.284 0.000 1.375 177 N HN -0.262 nan 8.380 nan 0.000 0.514 178 P HA 0.184 nan 4.420 nan 0.000 0.282 178 P C -0.958 176.128 177.300 -0.357 0.000 1.249 178 P CA -0.427 62.495 63.100 -0.297 0.000 0.806 178 P CB 1.052 32.585 31.700 -0.277 0.000 0.984 179 Q N 1.691 121.148 119.800 -0.572 0.000 2.296 179 Q HA 0.311 4.651 4.340 0.001 0.000 0.262 179 Q C -1.069 174.610 176.000 -0.534 0.000 0.981 179 Q CA -0.082 55.365 55.803 -0.594 0.000 0.905 179 Q CB -0.064 28.110 28.738 -0.939 0.000 1.186 179 Q HN 0.322 nan 8.270 nan 0.000 0.399 180 L N 6.095 127.156 121.223 -0.271 0.000 2.295 180 L HA 0.661 5.001 4.340 0.001 0.000 0.285 180 L C -1.197 175.607 176.870 -0.110 0.000 1.035 180 L CA -0.633 54.087 54.840 -0.201 0.000 0.806 180 L CB 1.382 43.418 42.059 -0.039 0.000 1.214 180 L HN 0.537 nan 8.230 nan 0.000 0.426 181 V N 2.943 122.752 119.914 -0.175 0.000 2.864 181 V HA 0.674 4.795 4.120 0.001 0.000 0.314 181 V C -0.377 175.522 176.094 -0.324 0.000 1.073 181 V CA -0.761 61.425 62.300 -0.189 0.000 0.956 181 V CB 1.866 33.492 31.823 -0.328 0.000 1.023 181 V HN 0.659 nan 8.190 nan 0.000 0.435 182 I N 3.108 123.530 120.570 -0.248 0.000 2.410 182 I HA 0.456 4.627 4.170 0.001 0.000 0.286 182 I C -0.756 175.174 176.117 -0.310 0.000 1.009 182 I CA -0.208 60.912 61.300 -0.300 0.000 1.111 182 I CB 1.411 39.351 38.000 -0.100 0.000 1.262 182 I HN 0.526 nan 8.210 nan 0.000 0.443 183 F N 4.474 124.331 119.950 -0.154 0.000 2.504 183 F HA 0.090 4.618 4.527 0.001 0.000 0.369 183 F C 1.446 177.188 175.800 -0.097 0.000 1.082 183 F CA -0.170 57.774 58.000 -0.092 0.000 1.216 183 F CB 0.465 39.376 39.000 -0.149 0.000 1.108 183 F HN 0.519 nan 8.300 nan 0.000 0.554 184 D N 1.984 122.479 120.400 0.158 0.000 2.182 184 D HA -0.063 4.577 4.640 0.001 0.000 0.201 184 D C 0.610 176.941 176.300 0.051 0.000 0.986 184 D CA 1.094 55.142 54.000 0.079 0.000 0.847 184 D CB 0.032 40.884 40.800 0.087 0.000 0.942 184 D HN 0.437 nan 8.370 nan 0.000 0.467 185 A N -0.166 122.693 122.820 0.064 0.000 2.414 185 A HA 0.495 4.815 4.320 0.001 0.000 0.306 185 A C -0.361 177.222 177.584 -0.002 0.000 1.054 185 A CA -0.664 51.390 52.037 0.029 0.000 0.724 185 A CB 1.671 20.692 19.000 0.035 0.000 1.267 185 A HN -0.100 nan 8.150 nan 0.000 0.418 186 V N 1.913 121.819 119.914 -0.014 0.000 2.625 186 V HA 0.234 4.354 4.120 0.001 0.000 0.305 186 V C 0.896 176.964 176.094 -0.043 0.000 1.055 186 V CA 1.260 63.549 62.300 -0.019 0.000 1.209 186 V CB 0.337 32.188 31.823 0.046 0.000 0.877 186 V HN 0.999 nan 8.190 nan 0.000 0.489 187 T N 5.159 119.650 114.554 -0.105 0.000 2.865 187 T HA 0.456 4.806 4.350 0.001 0.000 0.294 187 T C -0.784 173.796 174.700 -0.201 0.000 1.119 187 T CA -0.831 61.149 62.100 -0.199 0.000 1.007 187 T CB 1.664 70.285 68.868 -0.411 0.000 1.225 187 T HN 0.722 nan 8.240 nan 0.000 0.515 188 K N 2.932 123.211 120.400 -0.202 0.000 2.307 188 K HA 0.661 4.982 4.320 0.001 0.000 0.263 188 K C -1.748 174.704 176.600 -0.247 0.000 0.973 188 K CA -0.784 55.400 56.287 -0.173 0.000 0.846 188 K CB 0.661 33.103 32.500 -0.097 0.000 1.100 188 K HN 0.331 nan 8.250 nan 0.000 0.438 189 L N 2.691 123.754 121.223 -0.267 0.000 2.641 189 L HA 0.304 4.645 4.340 0.001 0.000 0.261 189 L C -1.593 175.157 176.870 -0.201 0.000 0.926 189 L CA -0.211 54.454 54.840 -0.292 0.000 0.917 189 L CB 2.205 43.913 42.059 -0.587 0.000 1.361 189 L HN 0.629 nan 8.230 nan 0.000 0.417 190 S N 1.812 117.441 115.700 -0.117 0.000 2.502 190 S HA 0.687 5.158 4.470 0.001 0.000 0.304 190 S C -0.458 174.143 174.600 0.000 0.000 1.097 190 S CA -0.260 57.904 58.200 -0.062 0.000 1.045 190 S CB 1.960 65.138 63.200 -0.037 0.000 1.019 190 S HN 0.616 nan 8.310 nan 0.000 0.481 191 T N 3.032 117.621 114.554 0.059 0.000 2.824 191 T HA 0.370 4.721 4.350 0.001 0.000 0.282 191 T C -0.901 173.881 174.700 0.137 0.000 0.993 191 T CA -0.550 61.619 62.100 0.115 0.000 0.967 191 T CB 0.864 69.858 68.868 0.211 0.000 0.960 191 T HN 0.575 nan 8.240 nan 0.000 0.441 192 Q N 3.160 123.003 119.800 0.071 0.000 2.288 192 Q HA 0.510 4.851 4.340 0.001 0.000 0.254 192 Q C -0.785 175.275 176.000 0.101 0.000 0.932 192 Q CA -0.288 55.527 55.803 0.021 0.000 0.902 192 Q CB 0.814 29.530 28.738 -0.036 0.000 1.203 192 Q HN 0.655 nan 8.270 nan 0.000 0.415 193 F N -1.010 118.931 119.950 -0.016 0.000 2.603 193 F HA 0.758 5.286 4.527 0.001 0.000 0.317 193 F C -1.291 174.500 175.800 -0.014 0.000 1.066 193 F CA -1.279 56.698 58.000 -0.038 0.000 0.941 193 F CB 0.937 39.904 39.000 -0.053 0.000 1.291 193 F HN 0.104 nan 8.300 nan 0.000 0.472 194 V N 3.438 123.419 119.914 0.113 0.000 2.444 194 V HA 0.408 4.528 4.120 0.001 0.000 0.294 194 V C -0.419 175.690 176.094 0.025 0.000 1.022 194 V CA -0.752 61.549 62.300 0.003 0.000 0.850 194 V CB 1.535 33.350 31.823 -0.014 0.000 0.992 194 V HN 0.744 nan 8.190 nan 0.000 0.426 195 L N 7.810 128.995 121.223 -0.063 0.000 2.255 195 L HA 0.433 4.773 4.340 0.001 0.000 0.289 195 L C -2.092 174.696 176.870 -0.137 0.000 1.046 195 L CA -1.645 53.001 54.840 -0.325 0.000 0.816 195 L CB 1.551 43.132 42.059 -0.797 0.000 1.197 195 L HN 0.396 nan 8.230 nan 0.000 0.427 196 P HA 0.019 nan 4.420 nan 0.000 0.269 196 P C -0.126 177.313 177.300 0.232 0.000 1.215 196 P CA -0.268 62.911 63.100 0.132 0.000 0.780 196 P CB 0.593 32.369 31.700 0.127 0.000 0.898 197 N N -0.140 118.636 118.700 0.127 0.000 2.515 197 N HA -0.054 4.686 4.740 0.001 0.000 0.185 197 N C 0.105 175.657 175.510 0.070 0.000 1.109 197 N CA 0.168 53.283 53.050 0.109 0.000 0.903 197 N CB -0.377 38.144 38.487 0.057 0.000 0.969 197 N HN 0.475 nan 8.380 nan 0.000 0.450 198 S N -2.576 113.164 115.700 0.066 0.000 2.587 198 S HA 0.573 5.044 4.470 0.001 0.000 0.269 198 S C -1.372 173.251 174.600 0.037 0.000 1.154 198 S CA -0.903 57.316 58.200 0.032 0.000 0.824 198 S CB 1.687 64.900 63.200 0.022 0.000 1.118 198 S HN 0.108 nan 8.310 nan 0.000 0.462 199 S N 1.012 116.724 115.700 0.020 0.000 2.736 199 S HA 0.606 5.077 4.470 0.001 0.000 0.285 199 S C -0.396 174.213 174.600 0.014 0.000 1.163 199 S CA -0.115 58.098 58.200 0.022 0.000 1.025 199 S CB 0.078 63.293 63.200 0.025 0.000 1.030 199 S HN 0.883 nan 8.310 nan 0.000 0.486 200 D N 3.360 123.767 120.400 0.012 0.000 3.685 200 D HA -0.200 4.441 4.640 0.001 0.000 0.152 200 D C 1.090 177.395 176.300 0.008 0.000 0.966 200 D CA 1.863 55.868 54.000 0.008 0.000 1.085 200 D CB -1.354 39.450 40.800 0.006 0.000 0.521 200 D HN 0.822 nan 8.370 nan 0.000 0.543 201 G N -0.130 108.674 108.800 0.007 0.000 3.181 201 G HA2 0.372 4.333 3.960 0.001 0.000 0.219 201 G HA3 0.372 4.333 3.960 0.001 0.000 0.219 201 G C 0.314 175.219 174.900 0.008 0.000 1.182 201 G CA 0.381 45.485 45.100 0.006 0.000 0.791 201 G HN 0.294 nan 8.290 nan 0.000 0.537 202 V N 0.830 120.749 119.914 0.009 0.000 2.472 202 V HA 0.372 4.493 4.120 0.001 0.000 0.290 202 V C 0.109 176.204 176.094 0.001 0.000 1.037 202 V CA -0.707 61.598 62.300 0.008 0.000 0.908 202 V CB 1.728 33.558 31.823 0.012 0.000 0.985 202 V HN 0.099 nan 8.190 nan 0.000 0.454 203 S N 2.635 118.335 115.700 -0.000 0.000 2.474 203 S HA 0.138 4.609 4.470 0.001 0.000 0.276 203 S C 0.144 174.726 174.600 -0.030 0.000 1.227 203 S CA -0.443 57.754 58.200 -0.004 0.000 1.050 203 S CB 0.261 63.463 63.200 0.004 0.000 0.939 203 S HN 0.826 nan 8.310 nan 0.000 0.490 204 c N 3.791 122.359 118.600 -0.053 0.000 2.400 204 c HA 0.171 4.741 4.570 0.001 0.000 0.457 204 c C 2.278 176.315 174.090 -0.087 0.000 1.020 204 c CA -0.677 55.552 56.329 -0.166 0.000 1.258 204 c CB -2.101 40.212 42.510 -0.329 0.000 1.532 204 c HN 1.036 nan 8.230 nan 0.000 0.537 205 T N -1.456 113.071 114.554 -0.045 0.000 3.055 205 T HA -0.025 4.325 4.350 0.001 0.000 0.265 205 T C 0.599 175.312 174.700 0.022 0.000 1.111 205 T CA 0.766 62.870 62.100 0.005 0.000 1.118 205 T CB 0.101 68.975 68.868 0.011 0.000 0.909 205 T HN 0.738 nan 8.240 nan 0.000 0.501 206 K N 0.155 120.542 120.400 -0.023 0.000 2.532 206 K HA 0.336 4.657 4.320 0.001 0.000 0.265 206 K C -1.778 174.781 176.600 -0.068 0.000 0.948 206 K CA -0.818 55.484 56.287 0.025 0.000 0.842 206 K CB 1.395 33.912 32.500 0.028 0.000 1.392 206 K HN 0.321 nan 8.250 nan 0.000 0.436 207 H N 1.290 120.364 119.070 0.007 0.000 2.529 207 H HA 0.343 4.899 4.556 0.001 0.000 0.348 207 H C -0.888 174.444 175.328 0.006 0.000 1.152 207 H CA -1.054 55.001 56.048 0.012 0.000 1.202 207 H CB 2.365 32.121 29.762 -0.010 0.000 1.562 207 H HN 0.367 nan 8.280 nan 0.000 0.515 208 L N 3.646 124.961 121.223 0.153 0.000 2.257 208 L HA 0.311 4.652 4.340 0.001 0.000 0.290 208 L C -1.104 175.852 176.870 0.143 0.000 1.044 208 L CA -0.472 54.442 54.840 0.124 0.000 0.810 208 L CB 0.510 42.630 42.059 0.101 0.000 1.193 208 L HN 0.303 nan 8.230 nan 0.000 0.425 209 V N 7.268 127.249 119.914 0.112 0.000 2.577 209 V HA 0.573 4.693 4.120 0.001 0.000 0.303 209 V C -2.291 173.875 176.094 0.119 0.000 1.042 209 V CA -1.242 61.103 62.300 0.075 0.000 0.872 209 V CB 1.951 33.773 31.823 -0.002 0.000 0.998 209 V HN 0.710 nan 8.190 nan 0.000 0.423 210 P HA 0.353 nan 4.420 nan 0.000 0.284 210 P C -1.206 176.108 177.300 0.024 0.000 1.253 210 P CA -0.299 62.776 63.100 -0.041 0.000 0.800 210 P CB 1.091 32.729 31.700 -0.102 0.000 0.961 211 F N 3.384 123.176 119.950 -0.263 0.000 2.513 211 F HA 0.357 4.885 4.527 0.001 0.000 0.358 211 F C -0.866 174.780 175.800 -0.256 0.000 1.118 211 F CA -0.349 57.508 58.000 -0.237 0.000 1.037 211 F CB 0.557 39.404 39.000 -0.255 0.000 1.276 211 F HN 0.278 nan 8.300 nan 0.000 0.446 212 c N 5.245 123.551 118.600 -0.490 0.000 2.376 212 c HA 0.756 5.326 4.570 0.001 0.000 0.335 212 c C -0.691 173.057 174.090 -0.569 0.000 1.229 212 c CA -0.736 55.195 56.329 -0.663 0.000 1.867 212 c CB 0.035 42.115 42.510 -0.717 0.000 2.319 212 c HN 0.785 nan 8.230 nan 0.000 0.515 213 Y N -0.666 119.261 120.300 -0.622 0.000 2.609 213 Y HA 0.845 5.396 4.550 0.001 0.000 0.342 213 Y C -1.001 174.469 175.900 -0.716 0.000 1.058 213 Y CA -1.891 55.936 58.100 -0.456 0.000 1.055 213 Y CB 0.553 38.637 38.460 -0.627 0.000 1.292 213 Y HN 0.470 nan 8.280 nan 0.000 0.476 214 I N 3.580 123.794 120.570 -0.593 0.000 2.328 214 I HA 0.215 4.386 4.170 0.001 0.000 0.287 214 I C -0.491 175.202 176.117 -0.706 0.000 1.012 214 I CA -0.493 60.305 61.300 -0.836 0.000 1.195 214 I CB 0.692 37.948 38.000 -1.241 0.000 1.350 214 I HN 0.757 nan 8.210 nan 0.000 0.464 215 D N 4.809 125.043 120.400 -0.276 0.000 2.425 215 D HA 0.417 5.058 4.640 0.001 0.000 0.274 215 D C 0.842 177.199 176.300 0.095 0.000 1.242 215 D CA -0.165 53.843 54.000 0.013 0.000 1.060 215 D CB 0.494 41.367 40.800 0.121 0.000 1.112 215 D HN 0.721 nan 8.370 nan 0.000 0.561 216 G N -1.682 107.174 108.800 0.094 0.000 2.288 216 G HA2 0.404 4.364 3.960 0.001 0.000 0.205 216 G HA3 0.404 4.364 3.960 0.001 0.000 0.205 216 G C 0.775 175.647 174.900 -0.048 0.000 1.071 216 G CA 0.407 45.480 45.100 -0.045 0.000 0.788 216 G HN 1.568 nan 8.290 nan 0.000 0.491 217 G N -1.339 107.479 108.800 0.030 0.000 2.598 217 G HA2 0.092 4.053 3.960 0.001 0.000 0.244 217 G HA3 0.092 4.053 3.960 0.001 0.000 0.244 217 G C 1.361 176.332 174.900 0.118 0.000 1.302 217 G CA 1.113 46.229 45.100 0.027 0.000 0.903 217 G HN 2.402 nan 8.290 nan 0.000 0.575 218 c N -1.616 117.054 118.600 0.117 0.000 2.700 218 c HA 0.678 5.249 4.570 0.001 0.000 0.397 218 c C 0.574 174.862 174.090 0.330 0.000 1.301 218 c CA -0.543 55.903 56.329 0.195 0.000 2.219 218 c CB 0.074 42.663 42.510 0.132 0.000 2.699 218 c HN 1.112 nan 8.230 nan 0.000 0.669 219 F N 1.442 121.519 119.950 0.212 0.000 2.375 219 F HA 0.399 4.927 4.527 0.001 0.000 0.361 219 F C 0.402 176.353 175.800 0.253 0.000 1.117 219 F CA -0.345 57.740 58.000 0.141 0.000 1.037 219 F CB 0.478 39.513 39.000 0.057 0.000 1.192 219 F HN 0.868 nan 8.300 nan 0.000 0.452 220 E N 6.698 126.833 120.200 -0.107 0.000 2.290 220 E HA 0.346 4.697 4.350 0.001 0.000 0.277 220 E C -1.034 175.607 176.600 0.068 0.000 1.035 220 E CA -0.121 56.285 56.400 0.011 0.000 0.873 220 E CB 0.674 30.357 29.700 -0.029 0.000 1.029 220 E HN 0.679 nan 8.360 nan 0.000 0.419 221 M N 2.662 122.393 119.600 0.218 0.000 2.277 221 M HA 0.149 4.629 4.480 0.001 0.000 0.282 221 M C -0.331 176.083 176.300 0.189 0.000 1.074 221 M CA -0.629 54.824 55.300 0.254 0.000 0.954 221 M CB 2.154 35.000 32.600 0.409 0.000 1.672 221 M HN 0.480 nan 8.290 nan 0.000 0.471 222 S N 1.566 117.346 115.700 0.134 0.000 3.486 222 S HA -0.197 4.273 4.470 0.001 0.000 0.371 222 S C 1.045 175.691 174.600 0.077 0.000 1.001 222 S CA 1.110 59.369 58.200 0.099 0.000 1.164 222 S CB -1.487 61.777 63.200 0.106 0.000 0.911 222 S HN 1.390 nan 8.310 nan 0.000 0.472 223 G N -1.922 106.914 108.800 0.060 0.000 2.162 223 G HA2 -0.278 3.682 3.960 0.001 0.000 0.260 223 G HA3 -0.278 3.682 3.960 0.001 0.000 0.260 223 G C 0.050 174.960 174.900 0.016 0.000 0.976 223 G CA 0.080 45.201 45.100 0.035 0.000 0.655 223 G HN 1.327 nan 8.290 nan 0.000 0.533 224 V N 0.052 119.974 119.914 0.014 0.000 2.417 224 V HA 0.548 4.669 4.120 0.001 0.000 0.291 224 V C 0.545 176.544 176.094 -0.158 0.000 1.024 224 V CA -0.762 61.476 62.300 -0.103 0.000 0.861 224 V CB 1.778 33.509 31.823 -0.155 0.000 0.985 224 V HN 0.359 nan 8.190 nan 0.000 0.436 225 c N 6.169 124.674 118.600 -0.158 0.000 2.203 225 c HA 0.445 5.015 4.570 0.001 0.000 0.325 225 c C 0.346 174.418 174.090 -0.031 0.000 1.156 225 c CA -0.471 55.839 56.329 -0.033 0.000 1.597 225 c CB -1.498 41.024 42.510 0.021 0.000 2.148 225 c HN 0.840 nan 8.230 nan 0.000 0.472 226 H N 4.452 123.691 119.070 0.282 0.000 2.481 226 H HA 0.293 4.849 4.556 0.001 0.000 0.339 226 H C -2.215 173.313 175.328 0.334 0.000 1.131 226 H CA -1.723 54.513 56.048 0.313 0.000 1.301 226 H CB 1.049 31.038 29.762 0.380 0.000 1.476 226 H HN 0.390 nan 8.280 nan 0.000 0.529 227 P HA -0.006 nan 4.420 nan 0.000 0.271 227 P C -0.528 176.896 177.300 0.208 0.000 1.226 227 P CA 0.211 63.374 63.100 0.105 0.000 0.765 227 P CB -0.118 31.620 31.700 0.062 0.000 0.835 228 F N 4.209 124.076 119.950 -0.139 0.000 2.391 228 F HA 0.646 5.174 4.527 0.001 0.000 0.359 228 F C 0.566 176.201 175.800 -0.275 0.000 1.122 228 F CA 0.650 58.532 58.000 -0.197 0.000 1.120 228 F CB 0.679 39.462 39.000 -0.361 0.000 1.142 228 F HN 0.481 nan 8.300 nan 0.000 0.483 229 G N 4.537 113.082 108.800 -0.426 0.000 2.377 229 G HA2 0.458 4.418 3.960 0.001 0.000 0.297 229 G HA3 0.458 4.418 3.960 0.001 0.000 0.297 229 G C -2.347 172.620 174.900 0.112 0.000 1.547 229 G CA -0.576 44.400 45.100 -0.205 0.000 0.833 229 G HN 0.778 nan 8.290 nan 0.000 0.583 230 Y N -1.680 118.933 120.300 0.521 0.000 2.750 230 Y HA 0.824 5.374 4.550 0.001 0.000 0.335 230 Y C -1.138 175.071 175.900 0.515 0.000 1.252 230 Y CA -2.420 55.880 58.100 0.333 0.000 1.064 230 Y CB 0.748 39.249 38.460 0.069 0.000 1.321 230 Y HN 1.315 nan 8.280 nan 0.000 0.451 231 Y N -1.786 118.783 120.300 0.448 0.000 2.609 231 Y HA 0.763 5.314 4.550 0.001 0.000 0.336 231 Y C -2.041 174.097 175.900 0.397 0.000 1.129 231 Y CA -2.247 56.014 58.100 0.268 0.000 1.040 231 Y CB 0.814 39.149 38.460 -0.208 0.000 1.310 231 Y HN 0.547 nan 8.280 nan 0.000 0.460 232 Y N 1.514 122.053 120.300 0.398 0.000 2.310 232 Y HA 0.591 5.142 4.550 0.001 0.000 0.326 232 Y C 0.038 176.132 175.900 0.323 0.000 1.151 232 Y CA -1.588 56.768 58.100 0.427 0.000 1.195 232 Y CB 1.501 40.291 38.460 0.550 0.000 1.210 232 Y HN 0.772 nan 8.280 nan 0.000 0.483 233 E N 0.042 120.601 120.200 0.597 0.000 2.390 233 E HA 0.726 5.077 4.350 0.001 0.000 0.280 233 E C -1.550 175.312 176.600 0.436 0.000 0.992 233 E CA -1.051 55.667 56.400 0.529 0.000 0.790 233 E CB 2.111 32.114 29.700 0.505 0.000 1.248 233 E HN 0.449 nan 8.360 nan 0.000 0.447 234 S N -0.005 115.911 115.700 0.359 0.000 2.611 234 S HA 0.461 4.931 4.470 0.001 0.000 0.268 234 S C -2.555 172.118 174.600 0.122 0.000 1.156 234 S CA -1.212 57.056 58.200 0.112 0.000 0.817 234 S CB 1.105 64.204 63.200 -0.167 0.000 1.122 234 S HN 0.370 nan 8.310 nan 0.000 0.466 235 P HA 0.051 nan 4.420 nan 0.000 0.238 235 P C 0.523 177.860 177.300 0.060 0.000 1.175 235 P CA 1.266 64.388 63.100 0.037 0.000 0.757 235 P CB -0.204 31.492 31.700 -0.007 0.000 0.839 236 S N -3.684 112.084 115.700 0.114 0.000 3.088 236 S HA 0.332 4.803 4.470 0.001 0.000 0.249 236 S C -0.426 174.361 174.600 0.312 0.000 0.877 236 S CA -0.606 57.685 58.200 0.151 0.000 1.184 236 S CB -0.862 62.398 63.200 0.100 0.000 1.170 236 S HN 0.010 nan 8.310 nan 0.000 0.603 237 F N 0.844 120.894 119.950 0.168 0.000 2.672 237 F HA 0.639 5.167 4.527 0.001 0.000 0.311 237 F C -2.369 173.625 175.800 0.324 0.000 1.113 237 F CA -0.742 57.410 58.000 0.253 0.000 0.996 237 F CB 1.250 40.472 39.000 0.370 0.000 1.286 237 F HN 0.220 nan 8.300 nan 0.000 0.441 238 Y N 5.293 125.213 120.300 -0.633 0.000 2.358 238 Y HA 0.490 5.040 4.550 0.001 0.000 0.324 238 Y C -1.855 173.688 175.900 -0.595 0.000 1.123 238 Y CA -0.555 57.321 58.100 -0.373 0.000 1.067 238 Y CB 1.049 39.393 38.460 -0.192 0.000 1.230 238 Y HN 0.802 nan 8.280 nan 0.000 0.429 239 H N 3.615 122.211 119.070 -0.790 0.000 2.759 239 H HA 0.810 5.366 4.556 0.001 0.000 0.354 239 H C -0.722 174.033 175.328 -0.954 0.000 1.074 239 H CA -0.096 55.529 56.048 -0.705 0.000 1.226 239 H CB 1.981 31.406 29.762 -0.562 0.000 1.648 239 H HN 0.927 nan 8.280 nan 0.000 0.529 240 G N 2.557 110.741 108.800 -1.027 0.000 2.682 240 G HA2 0.442 4.403 3.960 0.001 0.000 0.290 240 G HA3 0.442 4.403 3.960 0.001 0.000 0.290 240 G C -2.202 172.616 174.900 -0.137 0.000 1.425 240 G CA -0.729 44.121 45.100 -0.417 0.000 0.807 240 G HN 0.465 nan 8.290 nan 0.000 0.482 241 F N -0.065 119.947 119.950 0.102 0.000 2.588 241 F HA 0.800 5.327 4.527 0.001 0.000 0.310 241 F C -1.802 174.011 175.800 0.022 0.000 1.082 241 F CA -1.165 56.770 58.000 -0.109 0.000 0.929 241 F CB 2.332 41.099 39.000 -0.389 0.000 1.254 241 F HN 0.607 nan 8.300 nan 0.000 0.455 242 Y N 2.715 122.331 120.300 -1.141 0.000 2.544 242 Y HA 0.611 5.161 4.550 0.001 0.000 0.342 242 Y C -1.274 173.957 175.900 -1.114 0.000 1.062 242 Y CA -0.462 57.105 58.100 -0.889 0.000 1.023 242 Y CB 2.235 40.275 38.460 -0.701 0.000 1.308 242 Y HN 0.767 nan 8.280 nan 0.000 0.457 243 T N 3.872 117.740 114.554 -1.142 0.000 3.097 243 T HA 0.330 4.681 4.350 0.001 0.000 0.332 243 T C -1.893 172.423 174.700 -0.641 0.000 1.269 243 T CA -0.560 61.128 62.100 -0.685 0.000 1.076 243 T CB 0.820 69.513 68.868 -0.292 0.000 1.209 243 T HN 0.688 nan 8.240 nan 0.000 0.474 244 N N 2.399 120.879 118.700 -0.367 0.000 2.604 244 N HA 0.384 5.124 4.740 0.001 0.000 0.284 244 N C 0.328 175.797 175.510 -0.069 0.000 1.716 244 N CA 0.124 53.058 53.050 -0.194 0.000 0.859 244 N CB 0.512 38.903 38.487 -0.160 0.000 1.403 244 N HN 0.747 nan 8.380 nan 0.000 0.501 245 G N -0.953 107.813 108.800 -0.056 0.000 2.714 245 G HA2 0.312 4.273 3.960 0.001 0.000 0.197 245 G HA3 0.312 4.273 3.960 0.001 0.000 0.197 245 G C -0.390 174.502 174.900 -0.013 0.000 1.449 245 G CA -0.223 44.859 45.100 -0.029 0.000 1.065 245 G HN 0.215 nan 8.290 nan 0.000 0.575 246 T N 0.387 114.930 114.554 -0.018 0.000 2.889 246 T HA 0.549 4.899 4.350 0.001 0.000 0.291 246 T C 0.186 174.865 174.700 -0.034 0.000 0.995 246 T CA -0.016 62.073 62.100 -0.018 0.000 1.092 246 T CB 1.539 70.394 68.868 -0.022 0.000 0.954 246 T HN 0.731 nan 8.240 nan 0.000 0.506 247 A N 2.233 125.035 122.820 -0.030 0.000 2.279 247 A HA 0.717 5.037 4.320 0.001 0.000 0.306 247 A C 0.835 178.354 177.584 -0.108 0.000 1.300 247 A CA -0.062 51.924 52.037 -0.086 0.000 0.925 247 A CB -0.686 18.318 19.000 0.007 0.000 1.152 247 A HN 1.607 nan 8.150 nan 0.000 0.544 248 G N 1.442 110.147 108.800 -0.159 0.000 3.438 248 G HA2 0.073 4.033 3.960 0.001 0.000 0.684 248 G HA3 0.073 4.033 3.960 0.001 0.000 0.684 248 G C -0.702 173.939 174.900 -0.433 0.000 1.192 248 G CA -0.475 44.474 45.100 -0.252 0.000 1.013 248 G HN 1.361 nan 8.290 nan 0.000 0.530 249 L N 4.392 125.456 121.223 -0.266 0.000 2.418 249 L HA 0.415 4.756 4.340 0.001 0.000 0.274 249 L C 0.446 177.183 176.870 -0.222 0.000 1.135 249 L CA -0.814 53.905 54.840 -0.201 0.000 0.870 249 L CB 0.213 42.230 42.059 -0.070 0.000 1.154 249 L HN 0.630 nan 8.230 nan 0.000 0.462 250 H N 3.407 122.500 119.070 0.038 0.000 2.527 250 H HA 0.383 4.939 4.556 0.001 0.000 0.321 250 H C -0.591 174.776 175.328 0.066 0.000 1.087 250 H CA -0.534 55.525 56.048 0.018 0.000 1.337 250 H CB 1.488 31.256 29.762 0.011 0.000 1.440 250 H HN 0.560 nan 8.280 nan 0.000 0.490 251 S N 2.567 118.333 115.700 0.110 0.000 2.521 251 S HA 0.151 4.621 4.470 0.001 0.000 0.295 251 S C -0.864 173.715 174.600 -0.034 0.000 1.098 251 S CA -0.815 57.430 58.200 0.076 0.000 0.999 251 S CB 1.639 64.844 63.200 0.009 0.000 1.034 251 S HN 0.560 nan 8.310 nan 0.000 0.483 252 Y N 3.484 123.734 120.300 -0.082 0.000 2.477 252 Y HA 0.574 5.125 4.550 0.001 0.000 0.349 252 Y C -0.759 174.866 175.900 -0.460 0.000 0.977 252 Y CA -0.396 57.586 58.100 -0.198 0.000 1.214 252 Y CB -0.018 38.512 38.460 0.116 0.000 1.124 252 Y HN 0.548 nan 8.280 nan 0.000 0.521 253 I N 5.416 125.471 120.570 -0.859 0.000 2.530 253 I HA 0.378 4.549 4.170 0.001 0.000 0.297 253 I C -0.881 174.571 176.117 -1.110 0.000 1.011 253 I CA -0.695 60.066 61.300 -0.899 0.000 1.107 253 I CB 1.578 39.066 38.000 -0.854 0.000 1.285 253 I HN 0.498 nan 8.210 nan 0.000 0.436 254 c N 3.420 121.580 118.600 -0.733 0.000 2.379 254 c HA 0.444 5.014 4.570 0.001 0.000 0.323 254 c C -0.437 173.336 174.090 -0.528 0.000 1.262 254 c CA -0.830 55.105 56.329 -0.656 0.000 1.581 254 c CB 1.002 43.173 42.510 -0.565 0.000 2.221 254 c HN 0.604 nan 8.230 nan 0.000 0.497 255 D N 0.960 121.127 120.400 -0.390 0.000 2.225 255 D HA 0.378 5.018 4.640 0.001 0.000 0.249 255 D C -0.979 175.032 176.300 -0.481 0.000 1.052 255 D CA 0.093 53.965 54.000 -0.214 0.000 0.909 255 D CB 0.939 41.762 40.800 0.037 0.000 1.186 255 D HN 0.505 nan 8.370 nan 0.000 0.431 256 Y N 0.643 120.950 120.300 0.013 0.000 2.328 256 Y HA 0.393 4.944 4.550 0.001 0.000 0.336 256 Y C 0.031 175.911 175.900 -0.033 0.000 0.960 256 Y CA -0.759 57.347 58.100 0.009 0.000 1.134 256 Y CB 1.211 39.675 38.460 0.006 0.000 1.166 256 Y HN 0.007 nan 8.280 nan 0.000 0.464 257 L N 3.119 124.396 121.223 0.090 0.000 2.329 257 L HA 0.496 4.836 4.340 0.001 0.000 0.279 257 L C -0.199 176.712 176.870 0.068 0.000 1.014 257 L CA -0.928 53.947 54.840 0.058 0.000 0.814 257 L CB 2.057 44.159 42.059 0.072 0.000 1.257 257 L HN 0.592 nan 8.230 nan 0.000 0.424 258 E N 3.998 124.239 120.200 0.068 0.000 2.130 258 E HA 0.484 4.835 4.350 0.001 0.000 0.284 258 E C -1.188 175.440 176.600 0.047 0.000 1.018 258 E CA -0.393 56.037 56.400 0.051 0.000 0.817 258 E CB 0.917 30.639 29.700 0.037 0.000 1.078 258 E HN 0.511 nan 8.360 nan 0.000 0.396 259 M N 3.659 123.249 119.600 -0.016 0.000 2.464 259 M HA 0.369 4.849 4.480 0.001 0.000 0.308 259 M C -0.487 175.823 176.300 0.018 0.000 1.127 259 M CA -0.893 54.309 55.300 -0.163 0.000 0.913 259 M CB 2.326 34.638 32.600 -0.480 0.000 1.689 259 M HN 0.280 nan 8.290 nan 0.000 0.445 260 K N 2.884 123.323 120.400 0.065 0.000 2.202 260 K HA 0.339 4.659 4.320 0.001 0.000 0.264 260 K C -2.292 174.424 176.600 0.193 0.000 1.010 260 K CA -1.363 55.010 56.287 0.142 0.000 0.940 260 K CB 0.252 32.816 32.500 0.107 0.000 0.983 260 K HN 0.294 nan 8.250 nan 0.000 0.475 261 P HA 0.060 nan 4.420 nan 0.000 0.268 261 P C -0.175 177.142 177.300 0.028 0.000 1.205 261 P CA 0.126 63.324 63.100 0.163 0.000 0.771 261 P CB 1.004 32.832 31.700 0.214 0.000 0.858 262 G N 0.689 109.463 108.800 -0.044 0.000 2.327 262 G HA2 0.232 4.193 3.960 0.001 0.000 0.291 262 G HA3 0.232 4.193 3.960 0.001 0.000 0.291 262 G C -1.807 172.902 174.900 -0.318 0.000 1.290 262 G CA -0.635 44.333 45.100 -0.220 0.000 0.857 262 G HN 0.368 nan 8.290 nan 0.000 0.520 263 V N 0.884 120.526 119.914 -0.453 0.000 2.407 263 V HA 0.664 4.785 4.120 0.001 0.000 0.278 263 V C -0.827 174.860 176.094 -0.678 0.000 1.037 263 V CA -0.231 61.819 62.300 -0.417 0.000 0.900 263 V CB 0.592 32.257 31.823 -0.264 0.000 0.983 263 V HN 0.576 nan 8.190 nan 0.000 0.459 264 Y N 2.772 122.696 120.300 -0.626 0.000 2.570 264 Y HA 0.530 5.080 4.550 0.001 0.000 0.345 264 Y C 0.323 175.840 175.900 -0.638 0.000 1.014 264 Y CA -1.030 56.629 58.100 -0.734 0.000 1.063 264 Y CB 1.806 39.505 38.460 -1.268 0.000 1.272 264 Y HN 0.476 nan 8.280 nan 0.000 0.477 265 N N 0.829 119.477 118.700 -0.087 0.000 2.405 265 N HA 0.666 5.407 4.740 0.001 0.000 0.299 265 N C -1.236 174.452 175.510 0.296 0.000 1.075 265 N CA -0.569 52.519 53.050 0.063 0.000 0.884 265 N CB 1.824 40.352 38.487 0.067 0.000 1.194 265 N HN 0.720 nan 8.380 nan 0.000 0.491 266 A N 1.287 124.323 122.820 0.359 0.000 2.271 266 A HA 0.665 4.985 4.320 0.001 0.000 0.317 266 A C -0.459 177.160 177.584 0.057 0.000 1.245 266 A CA -0.387 51.862 52.037 0.353 0.000 0.857 266 A CB 0.324 19.553 19.000 0.382 0.000 1.175 266 A HN 0.506 nan 8.150 nan 0.000 0.512 267 T N 1.543 115.987 114.554 -0.184 0.000 2.861 267 T HA 0.546 4.896 4.350 0.001 0.000 0.287 267 T C 0.049 174.439 174.700 -0.516 0.000 1.003 267 T CA -0.318 61.506 62.100 -0.459 0.000 0.977 267 T CB 1.588 69.987 68.868 -0.781 0.000 0.996 267 T HN 0.723 nan 8.240 nan 0.000 0.448 268 T N 0.732 115.123 114.554 -0.273 0.000 2.934 268 T HA 0.506 4.856 4.350 0.001 0.000 0.283 268 T C 0.236 174.879 174.700 -0.094 0.000 1.005 268 T CA -0.661 61.402 62.100 -0.062 0.000 1.041 268 T CB 0.305 69.217 68.868 0.072 0.000 1.042 268 T HN 0.502 nan 8.240 nan 0.000 0.505 269 F N 1.751 121.809 119.950 0.180 0.000 2.765 269 F HA 0.357 4.885 4.527 0.001 0.000 0.302 269 F C 1.843 177.734 175.800 0.152 0.000 1.111 269 F CA 0.597 58.730 58.000 0.221 0.000 1.359 269 F CB 0.597 39.813 39.000 0.360 0.000 1.097 269 F HN 0.888 nan 8.300 nan 0.000 0.577 270 G N -0.381 108.553 108.800 0.224 0.000 4.386 270 G HA2 -0.187 3.773 3.960 0.001 0.000 0.185 270 G HA3 -0.187 3.773 3.960 0.001 0.000 0.185 270 G C 0.900 175.822 174.900 0.037 0.000 1.725 270 G CA 0.021 45.188 45.100 0.111 0.000 0.941 270 G HN 0.066 nan 8.290 nan 0.000 0.315 271 K N -0.215 120.189 120.400 0.007 0.000 2.262 271 K HA 0.538 4.858 4.320 0.001 0.000 0.200 271 K C 0.009 176.385 176.600 -0.373 0.000 1.058 271 K CA 0.196 56.302 56.287 -0.302 0.000 0.974 271 K CB 0.052 32.118 32.500 -0.722 0.000 0.910 271 K HN 0.253 nan 8.250 nan 0.000 0.484 272 F N 0.407 120.390 119.950 0.056 0.000 2.507 272 F HA 0.579 5.107 4.527 0.001 0.000 0.327 272 F C -0.431 175.447 175.800 0.130 0.000 1.068 272 F CA -1.053 56.926 58.000 -0.034 0.000 0.965 272 F CB 1.575 40.371 39.000 -0.340 0.000 1.192 272 F HN -0.219 nan 8.300 nan 0.000 0.476 273 L N 3.607 124.870 121.223 0.067 0.000 2.545 273 L HA 0.669 5.010 4.340 0.001 0.000 0.258 273 L C -1.642 174.874 176.870 -0.589 0.000 0.942 273 L CA -0.690 54.032 54.840 -0.196 0.000 0.855 273 L CB 2.224 44.288 42.059 0.008 0.000 1.374 273 L HN 0.687 nan 8.230 nan 0.000 0.411 274 I N 1.241 121.310 120.570 -0.834 0.000 2.608 274 I HA 0.664 4.834 4.170 0.001 0.000 0.295 274 I C -1.606 174.378 176.117 -0.223 0.000 1.049 274 I CA -0.604 60.307 61.300 -0.648 0.000 1.063 274 I CB 2.052 39.493 38.000 -0.932 0.000 1.248 274 I HN 0.629 nan 8.210 nan 0.000 0.424 275 Y N 3.590 123.731 120.300 -0.265 0.000 2.477 275 Y HA 0.862 5.413 4.550 0.001 0.000 0.347 275 Y C -3.072 172.580 175.900 -0.413 0.000 0.981 275 Y CA -3.121 54.756 58.100 -0.371 0.000 1.033 275 Y CB 1.406 39.718 38.460 -0.248 0.000 1.245 275 Y HN 0.382 nan 8.280 nan 0.000 0.455 276 P HA 0.156 nan 4.420 nan 0.000 0.278 276 P C 0.226 177.376 177.300 -0.249 0.000 1.238 276 P CA -0.208 62.642 63.100 -0.418 0.000 0.794 276 P CB 2.015 33.420 31.700 -0.491 0.000 0.955 277 T N -1.190 113.241 114.554 -0.204 0.000 2.955 277 T HA 0.257 4.608 4.350 0.001 0.000 0.251 277 T C 0.479 175.118 174.700 -0.103 0.000 1.002 277 T CA 0.174 62.214 62.100 -0.100 0.000 0.970 277 T CB 0.186 68.994 68.868 -0.099 0.000 1.091 277 T HN 0.327 nan 8.240 nan 0.000 0.495 278 K N 1.137 121.447 120.400 -0.150 0.000 2.480 278 K HA 0.735 5.055 4.320 0.001 0.000 0.258 278 K C -1.203 175.309 176.600 -0.146 0.000 0.990 278 K CA -0.850 55.346 56.287 -0.152 0.000 0.857 278 K CB 2.355 34.730 32.500 -0.208 0.000 1.384 278 K HN 0.264 nan 8.250 nan 0.000 0.446 279 S N -0.227 115.396 115.700 -0.128 0.000 2.570 279 S HA 0.411 4.881 4.470 0.001 0.000 0.270 279 S C -1.610 172.910 174.600 -0.134 0.000 1.149 279 S CA -0.909 57.257 58.200 -0.057 0.000 0.837 279 S CB 0.457 63.739 63.200 0.136 0.000 1.124 279 S HN 0.509 nan 8.310 nan 0.000 0.465 280 Y N 0.951 121.284 120.300 0.056 0.000 2.452 280 Y HA 0.408 4.959 4.550 0.001 0.000 0.348 280 Y C 1.007 176.890 175.900 -0.028 0.000 0.985 280 Y CA -0.465 57.651 58.100 0.025 0.000 1.214 280 Y CB 0.758 39.219 38.460 0.002 0.000 1.136 280 Y HN 0.915 nan 8.280 nan 0.000 0.523 281 c N 7.416 126.056 118.600 0.067 0.000 2.482 281 c HA 0.610 5.181 4.570 0.001 0.000 0.378 281 c C -0.305 173.755 174.090 -0.051 0.000 1.284 281 c CA -0.717 55.526 56.329 -0.144 0.000 1.826 281 c CB -1.597 40.827 42.510 -0.143 0.000 2.473 281 c HN 0.833 nan 8.230 nan 0.000 0.562 282 M N 5.887 125.423 119.600 -0.107 0.000 2.464 282 M HA 0.403 4.883 4.480 0.001 0.000 0.308 282 M C -0.586 175.687 176.300 -0.044 0.000 1.127 282 M CA -0.468 54.810 55.300 -0.036 0.000 0.913 282 M CB 2.106 34.693 32.600 -0.021 0.000 1.689 282 M HN 0.799 nan 8.290 nan 0.000 0.445 283 D N 0.476 120.871 120.400 -0.008 0.000 2.530 283 D HA 0.484 5.125 4.640 0.001 0.000 0.282 283 D C -0.681 175.625 176.300 0.009 0.000 1.204 283 D CA -0.381 53.618 54.000 -0.002 0.000 1.093 283 D CB 0.540 41.346 40.800 0.009 0.000 1.154 283 D HN 0.412 nan 8.370 nan 0.000 0.593 284 T N -0.338 114.226 114.554 0.016 0.000 2.879 284 T HA 0.426 4.776 4.350 0.001 0.000 0.290 284 T C -0.518 174.201 174.700 0.031 0.000 0.993 284 T CA -0.593 61.520 62.100 0.021 0.000 0.975 284 T CB 0.797 69.677 68.868 0.020 0.000 0.981 284 T HN 0.235 nan 8.240 nan 0.000 0.439 285 M N 3.251 122.872 119.600 0.036 0.000 2.264 285 M HA 0.347 4.827 4.480 0.001 0.000 0.352 285 M C 1.083 177.419 176.300 0.061 0.000 1.173 285 M CA -0.880 54.452 55.300 0.052 0.000 1.075 285 M CB 1.089 33.724 32.600 0.058 0.000 1.621 285 M HN 0.462 nan 8.290 nan 0.000 0.457 286 N N 1.265 120.013 118.700 0.080 0.000 2.069 286 N HA -0.159 4.582 4.740 0.001 0.000 0.191 286 N C -0.040 175.558 175.510 0.147 0.000 1.031 286 N CA 1.414 54.521 53.050 0.095 0.000 0.852 286 N CB -0.160 38.381 38.487 0.090 0.000 1.018 286 N HN 0.584 nan 8.380 nan 0.000 0.423 287 Y N 1.879 122.185 120.300 0.009 0.000 2.425 287 Y HA 0.103 4.654 4.550 0.001 0.000 0.347 287 Y C -0.050 175.846 175.900 -0.006 0.000 0.976 287 Y CA -0.609 57.494 58.100 0.004 0.000 1.190 287 Y CB 0.388 38.850 38.460 0.003 0.000 1.136 287 Y HN -0.147 nan 8.280 nan 0.000 0.517 288 T N 5.810 120.220 114.554 -0.240 0.000 2.867 288 T HA 0.174 4.524 4.350 0.001 0.000 0.297 288 T C -0.494 173.917 174.700 -0.482 0.000 0.989 288 T CA 0.023 61.965 62.100 -0.264 0.000 1.159 288 T CB 0.215 68.978 68.868 -0.175 0.000 0.928 288 T HN 0.398 nan 8.240 nan 0.000 0.538 289 V N 7.750 127.475 119.914 -0.315 0.000 2.380 289 V HA 0.308 4.429 4.120 0.001 0.000 0.286 289 V C -2.099 173.857 176.094 -0.231 0.000 1.015 289 V CA -2.069 59.987 62.300 -0.407 0.000 0.834 289 V CB 1.573 33.140 31.823 -0.425 0.000 1.009 289 V HN 0.717 nan 8.190 nan 0.000 0.428 290 P HA 0.091 nan 4.420 nan 0.000 0.266 290 P C -0.066 177.288 177.300 0.089 0.000 1.195 290 P CA 0.383 63.500 63.100 0.028 0.000 0.768 290 P CB 1.024 32.774 31.700 0.083 0.000 0.838 291 V N 1.137 121.131 119.914 0.133 0.000 3.170 291 V HA 0.405 4.526 4.120 0.001 0.000 0.309 291 V C 0.021 176.208 176.094 0.155 0.000 1.071 291 V CA -0.570 61.854 62.300 0.207 0.000 1.063 291 V CB 0.314 32.326 31.823 0.316 0.000 1.123 291 V HN 0.452 nan 8.190 nan 0.000 0.464 292 Q N 1.093 121.041 119.800 0.246 0.000 2.337 292 Q HA 0.794 5.135 4.340 0.001 0.000 0.266 292 Q C -0.686 175.457 176.000 0.238 0.000 1.023 292 Q CA -0.529 55.398 55.803 0.207 0.000 0.829 292 Q CB 2.122 31.073 28.738 0.356 0.000 1.306 292 Q HN 1.180 nan 8.270 nan 0.000 0.449 293 A N 1.995 124.882 122.820 0.111 0.000 2.359 293 A HA 0.672 4.992 4.320 0.001 0.000 0.303 293 A C -0.926 176.829 177.584 0.286 0.000 1.066 293 A CA -0.584 51.571 52.037 0.196 0.000 0.730 293 A CB 1.206 20.143 19.000 -0.106 0.000 1.211 293 A HN 0.480 nan 8.150 nan 0.000 0.439 294 V N 2.451 122.587 119.914 0.369 0.000 2.472 294 V HA 0.324 4.445 4.120 0.001 0.000 0.290 294 V C 0.417 176.746 176.094 0.391 0.000 1.037 294 V CA -0.705 61.760 62.300 0.276 0.000 0.908 294 V CB 1.485 33.385 31.823 0.127 0.000 0.985 294 V HN 1.010 nan 8.190 nan 0.000 0.454 295 Q N 2.935 122.877 119.800 0.235 0.000 2.269 295 Q HA -0.011 4.329 4.340 0.001 0.000 0.300 295 Q C 0.097 176.315 176.000 0.364 0.000 1.070 295 Q CA 0.907 56.908 55.803 0.330 0.000 0.957 295 Q CB 0.624 29.495 28.738 0.222 0.000 1.131 295 Q HN 0.835 nan 8.270 nan 0.000 0.377 296 S N 5.942 121.767 115.700 0.209 0.000 2.426 296 S HA 0.551 5.022 4.470 0.001 0.000 0.236 296 S C -0.558 173.964 174.600 -0.130 0.000 1.368 296 S CA -0.798 57.398 58.200 -0.007 0.000 1.154 296 S CB -0.820 62.270 63.200 -0.183 0.000 1.037 296 S HN 0.571 nan 8.310 nan 0.000 0.481 297 I N -0.264 120.262 120.570 -0.074 0.000 2.957 297 I HA 0.772 4.943 4.170 0.001 0.000 0.310 297 I C -0.455 175.487 176.117 -0.291 0.000 1.063 297 I CA -1.552 59.662 61.300 -0.143 0.000 1.033 297 I CB 1.175 39.214 38.000 0.064 0.000 1.230 297 I HN 0.415 nan 8.210 nan 0.000 0.447 298 W N 1.592 122.809 121.300 -0.137 0.000 2.089 298 W HA 0.487 5.148 4.660 0.001 0.000 0.362 298 W C 0.911 177.328 176.519 -0.170 0.000 1.362 298 W CA -0.512 56.663 57.345 -0.282 0.000 1.460 298 W CB 0.833 30.140 29.460 -0.255 0.000 1.204 298 W HN 0.670 nan 8.180 nan 0.000 0.657 299 S N -0.310 115.467 115.700 0.128 0.000 2.589 299 S HA 0.034 4.504 4.470 0.001 0.000 0.265 299 S C 0.570 175.238 174.600 0.113 0.000 1.342 299 S CA -0.418 57.871 58.200 0.148 0.000 1.005 299 S CB 0.899 64.166 63.200 0.112 0.000 0.909 299 S HN 0.613 nan 8.310 nan 0.000 0.555 300 E N 0.540 120.801 120.200 0.101 0.000 2.463 300 E HA -0.092 4.258 4.350 0.001 0.000 0.201 300 E C 1.195 177.819 176.600 0.040 0.000 1.045 300 E CA 0.370 56.817 56.400 0.077 0.000 0.872 300 E CB -0.264 29.479 29.700 0.072 0.000 0.797 300 E HN 0.515 nan 8.360 nan 0.000 0.538 301 N N 0.721 119.425 118.700 0.006 0.000 2.453 301 N HA -0.048 4.692 4.740 0.001 0.000 0.183 301 N C 0.183 175.651 175.510 -0.071 0.000 1.041 301 N CA 0.796 53.825 53.050 -0.036 0.000 0.900 301 N CB 0.270 38.715 38.487 -0.069 0.000 0.961 301 N HN 0.126 nan 8.380 nan 0.000 0.443 302 R N 0.160 120.609 120.500 -0.085 0.000 2.795 302 R HA 0.317 4.658 4.340 0.001 0.000 0.275 302 R C -0.613 175.739 176.300 0.087 0.000 0.981 302 R CA -0.645 55.386 56.100 -0.114 0.000 0.917 302 R CB 1.453 31.354 30.300 -0.664 0.000 1.202 302 R HN -0.019 nan 8.270 nan 0.000 0.469 303 Q N 1.063 120.968 119.800 0.175 0.000 2.296 303 Q HA 0.208 4.549 4.340 0.001 0.000 0.263 303 Q C -0.528 175.647 176.000 0.292 0.000 1.026 303 Q CA 0.184 56.110 55.803 0.205 0.000 0.912 303 Q CB 1.258 30.106 28.738 0.183 0.000 1.198 303 Q HN 0.452 nan 8.270 nan 0.000 0.407 304 S N 1.810 117.649 115.700 0.232 0.000 2.758 304 S HA 0.477 4.948 4.470 0.001 0.000 0.292 304 S C -0.555 174.133 174.600 0.147 0.000 1.131 304 S CA -0.896 57.419 58.200 0.192 0.000 0.997 304 S CB 0.928 64.209 63.200 0.134 0.000 1.111 304 S HN 0.719 nan 8.310 nan 0.000 0.552 305 D N -1.546 118.919 120.400 0.108 0.000 2.559 305 D HA 0.431 5.072 4.640 0.001 0.000 0.250 305 D C -1.017 175.319 176.300 0.059 0.000 1.135 305 D CA -0.611 53.444 54.000 0.093 0.000 0.955 305 D CB 0.748 41.614 40.800 0.111 0.000 1.442 305 D HN 0.286 nan 8.370 nan 0.000 0.471 306 D N -0.945 119.479 120.400 0.041 0.000 2.525 306 D HA 0.324 4.965 4.640 0.001 0.000 0.229 306 D C 1.331 177.596 176.300 -0.058 0.000 1.202 306 D CA -0.078 53.928 54.000 0.009 0.000 0.828 306 D CB 0.058 40.866 40.800 0.014 0.000 1.008 306 D HN 0.470 nan 8.370 nan 0.000 0.493 307 A N 0.258 123.047 122.820 -0.052 0.000 2.019 307 A HA -0.135 4.186 4.320 0.001 0.000 0.219 307 A C 1.898 179.392 177.584 -0.151 0.000 1.164 307 A CA 0.783 52.767 52.037 -0.088 0.000 0.644 307 A CB -0.347 18.608 19.000 -0.075 0.000 0.805 307 A HN 0.345 nan 8.150 nan 0.000 0.449 308 I N -0.060 120.406 120.570 -0.173 0.000 2.202 308 I HA -0.133 4.038 4.170 0.001 0.000 0.242 308 I C 2.683 178.574 176.117 -0.376 0.000 1.091 308 I CA 1.335 62.544 61.300 -0.150 0.000 1.368 308 I CB -2.029 35.980 38.000 0.016 0.000 1.058 308 I HN 0.316 nan 8.210 nan 0.000 0.410 309 G N 0.117 108.530 108.800 -0.645 0.000 2.422 309 G HA2 -0.241 3.719 3.960 0.001 0.000 0.218 309 G HA3 -0.241 3.719 3.960 0.001 0.000 0.218 309 G C 1.594 176.128 174.900 -0.611 0.000 1.146 309 G CA 0.347 44.699 45.100 -1.247 0.000 0.769 309 G HN 0.446 nan 8.290 nan 0.000 0.547 310 Q N -0.209 119.408 119.800 -0.306 0.000 2.187 310 Q HA 0.193 4.534 4.340 0.001 0.000 0.199 310 Q C 2.881 178.818 176.000 -0.105 0.000 0.957 310 Q CA 0.886 56.590 55.803 -0.165 0.000 0.857 310 Q CB -0.036 28.648 28.738 -0.091 0.000 0.929 310 Q HN 0.493 nan 8.270 nan 0.000 0.453 311 A N 0.057 122.833 122.820 -0.073 0.000 1.903 311 A HA -0.051 4.269 4.320 0.001 0.000 0.213 311 A C 1.179 178.883 177.584 0.199 0.000 1.185 311 A CA 0.188 52.269 52.037 0.073 0.000 0.628 311 A CB -0.236 18.804 19.000 0.068 0.000 0.830 311 A HN 0.440 nan 8.150 nan 0.000 0.446 312 c N 2.866 121.505 118.600 0.065 0.000 2.345 312 c HA 0.496 5.067 4.570 0.001 0.000 0.349 312 c C -0.306 173.632 174.090 -0.254 0.000 1.130 312 c CA -0.786 55.496 56.329 -0.079 0.000 1.574 312 c CB -1.829 40.571 42.510 -0.182 0.000 2.108 312 c HN 0.294 nan 8.230 nan 0.000 0.516 313 K N 3.500 123.628 120.400 -0.453 0.000 2.385 313 K HA 0.356 4.677 4.320 0.001 0.000 0.248 313 K C -0.107 176.128 176.600 -0.608 0.000 0.955 313 K CA -0.297 55.705 56.287 -0.476 0.000 0.816 313 K CB 1.929 34.198 32.500 -0.384 0.000 1.250 313 K HN 0.576 nan 8.250 nan 0.000 0.434 314 S N 2.207 117.710 115.700 -0.329 0.000 2.552 314 S HA 0.082 4.553 4.470 0.001 0.000 0.289 314 S C -1.430 173.017 174.600 -0.256 0.000 1.304 314 S CA -0.670 57.387 58.200 -0.238 0.000 1.063 314 S CB 0.242 63.369 63.200 -0.123 0.000 0.848 314 S HN 0.348 nan 8.310 nan 0.000 0.499 315 P HA 0.178 nan 4.420 nan 0.000 0.267 315 P C 0.164 177.443 177.300 -0.034 0.000 1.289 315 P CA 0.109 63.168 63.100 -0.068 0.000 0.866 315 P CB -0.106 31.603 31.700 0.015 0.000 1.309 316 Y N -1.919 118.375 120.300 -0.009 0.000 2.478 316 Y HA 0.466 5.017 4.550 0.001 0.000 0.261 316 Y C 0.593 176.481 175.900 -0.019 0.000 1.127 316 Y CA -1.268 56.824 58.100 -0.014 0.000 1.288 316 Y CB -0.755 37.698 38.460 -0.011 0.000 1.084 316 Y HN -0.080 nan 8.280 nan 0.000 0.530 317 c N 1.521 120.013 118.600 -0.179 0.000 2.701 317 c HA 0.644 5.214 4.570 0.001 0.000 0.336 317 c C -0.772 173.211 174.090 -0.179 0.000 1.123 317 c CA -1.362 54.881 56.329 -0.143 0.000 1.326 317 c CB 0.096 42.487 42.510 -0.198 0.000 1.833 317 c HN 0.336 nan 8.230 nan 0.000 0.473 318 I N 5.487 125.971 120.570 -0.143 0.000 2.304 318 I HA 0.321 4.492 4.170 0.001 0.000 0.291 318 I C -0.416 175.479 176.117 -0.371 0.000 1.018 318 I CA -0.112 61.038 61.300 -0.250 0.000 1.260 318 I CB 0.775 38.617 38.000 -0.264 0.000 1.390 318 I HN 0.557 nan 8.210 nan 0.000 0.475 319 F N 8.250 127.915 119.950 -0.474 0.000 2.385 319 F HA 0.425 4.952 4.527 0.000 0.000 0.360 319 F C -0.967 174.582 175.800 -0.419 0.000 1.122 319 F CA -0.866 56.913 58.000 -0.368 0.000 1.090 319 F CB 0.384 39.272 39.000 -0.187 0.000 1.150 319 F HN 0.237 nan 8.300 nan 0.000 0.472 320 Y N 5.061 125.034 120.300 -0.545 0.000 2.594 320 Y HA 0.264 4.814 4.550 0.001 0.000 0.342 320 Y C 0.588 175.975 175.900 -0.854 0.000 1.010 320 Y CA -0.877 56.849 58.100 -0.624 0.000 1.270 320 Y CB -0.204 37.888 38.460 -0.613 0.000 1.125 320 Y HN 0.517 nan 8.280 nan 0.000 0.513 321 N N 2.784 121.008 118.700 -0.793 0.000 2.444 321 N HA 0.112 4.852 4.740 0.001 0.000 0.255 321 N C -0.459 175.023 175.510 -0.046 0.000 1.255 321 N CA -0.267 52.464 53.050 -0.532 0.000 0.933 321 N CB 0.700 39.083 38.487 -0.173 0.000 1.143 321 N HN 0.502 nan 8.380 nan 0.000 0.453 322 K N -0.086 120.334 120.400 0.032 0.000 2.174 322 K HA 0.158 4.479 4.320 0.001 0.000 0.275 322 K C 0.791 177.431 176.600 0.067 0.000 1.015 322 K CA -0.203 56.129 56.287 0.075 0.000 0.933 322 K CB 0.826 33.384 32.500 0.097 0.000 1.025 322 K HN 0.678 nan 8.250 nan 0.000 0.463 323 T N -0.883 113.695 114.554 0.039 0.000 2.990 323 T HA 0.114 4.465 4.350 0.001 0.000 0.249 323 T C 0.451 175.162 174.700 0.018 0.000 1.039 323 T CA 0.009 62.118 62.100 0.014 0.000 1.036 323 T CB 0.288 69.134 68.868 -0.038 0.000 0.994 323 T HN 0.304 nan 8.240 nan 0.000 0.489 324 K N 2.002 122.413 120.400 0.018 0.000 2.095 324 K HA 0.513 4.834 4.320 0.001 0.000 0.252 324 K C -2.770 173.858 176.600 0.047 0.000 0.977 324 K CA -2.315 53.983 56.287 0.019 0.000 0.900 324 K CB 0.711 33.209 32.500 -0.004 0.000 1.060 324 K HN 0.024 nan 8.250 nan 0.000 0.449 325 P HA -0.072 nan 4.420 nan 0.000 0.272 325 P C -0.989 176.382 177.300 0.117 0.000 1.254 325 P CA -0.081 63.080 63.100 0.102 0.000 0.795 325 P CB 0.243 31.998 31.700 0.093 0.000 1.022 326 Y N 1.184 121.522 120.300 0.063 0.000 2.587 326 Y HA 0.276 4.827 4.550 0.001 0.000 0.344 326 Y C -0.320 175.613 175.900 0.055 0.000 1.061 326 Y CA 0.517 58.656 58.100 0.066 0.000 1.370 326 Y CB -0.409 38.101 38.460 0.083 0.000 1.163 326 Y HN 0.057 nan 8.280 nan 0.000 0.527 327 L N 5.537 126.754 121.223 -0.012 0.000 2.436 327 L HA 0.706 5.046 4.340 0.001 0.000 0.268 327 L C -0.615 176.240 176.870 -0.026 0.000 0.974 327 L CA -1.008 53.856 54.840 0.039 0.000 0.826 327 L CB 2.099 44.165 42.059 0.013 0.000 1.291 327 L HN 0.620 nan 8.230 nan 0.000 0.406 328 A N 3.204 126.061 122.820 0.062 0.000 3.159 328 A HA 0.547 4.868 4.320 0.001 0.000 0.330 328 A C -1.900 175.713 177.584 0.049 0.000 1.032 328 A CA -0.949 51.120 52.037 0.053 0.000 0.841 328 A CB 0.109 19.198 19.000 0.148 0.000 1.093 328 A HN 0.537 nan 8.150 nan 0.000 0.478 329 P HA -0.104 nan 4.420 nan 0.000 0.219 329 P C 0.326 177.638 177.300 0.020 0.000 1.150 329 P CA 1.072 64.184 63.100 0.021 0.000 0.814 329 P CB 0.214 31.921 31.700 0.011 0.000 0.787 330 N N -0.056 118.654 118.700 0.018 0.000 2.251 330 N HA 0.112 4.852 4.740 0.001 0.000 0.217 330 N C 1.077 176.606 175.510 0.031 0.000 1.124 330 N CA 0.135 53.196 53.050 0.019 0.000 0.843 330 N CB 0.556 39.050 38.487 0.012 0.000 1.024 330 N HN 0.144 nan 8.380 nan 0.000 0.501 331 G N -0.281 108.547 108.800 0.046 0.000 2.557 331 G HA2 0.449 4.409 3.960 0.001 0.000 0.292 331 G HA3 0.449 4.409 3.960 0.001 0.000 0.292 331 G C 0.845 175.771 174.900 0.044 0.000 1.237 331 G CA -0.053 45.091 45.100 0.074 0.000 0.978 331 G HN 0.121 nan 8.290 nan 0.000 0.498 332 A N -0.772 122.073 122.820 0.043 0.000 1.935 332 A HA 0.309 4.630 4.320 0.001 0.000 0.214 332 A C 0.951 178.467 177.584 -0.114 0.000 1.178 332 A CA 1.860 53.850 52.037 -0.078 0.000 0.640 332 A CB -0.337 18.577 19.000 -0.144 0.000 0.825 332 A HN 0.837 nan 8.150 nan 0.000 0.447 333 D N -3.571 116.838 120.400 0.015 0.000 2.759 333 D HA 0.275 4.915 4.640 0.001 0.000 0.321 333 D C 0.284 176.661 176.300 0.127 0.000 1.267 333 D CA -0.046 53.979 54.000 0.042 0.000 0.933 333 D CB 0.059 40.872 40.800 0.021 0.000 1.431 333 D HN 0.131 nan 8.370 nan 0.000 0.504 334 E N -0.662 119.594 120.200 0.093 0.000 2.472 334 E HA -0.129 4.222 4.350 0.001 0.000 0.200 334 E C 0.159 176.853 176.600 0.157 0.000 1.046 334 E CA 0.575 57.043 56.400 0.114 0.000 0.871 334 E CB -0.345 29.389 29.700 0.057 0.000 0.806 334 E HN 0.274 nan 8.360 nan 0.000 0.533 335 N N 0.047 118.816 118.700 0.115 0.000 2.177 335 N HA 0.104 4.844 4.740 0.001 0.000 0.218 335 N C -1.149 174.129 175.510 -0.387 0.000 1.182 335 N CA 0.078 53.039 53.050 -0.148 0.000 0.882 335 N CB 0.666 39.052 38.487 -0.168 0.000 1.052 335 N HN 0.233 nan 8.380 nan 0.000 0.519 336 H N -1.303 117.942 119.070 0.292 0.000 3.017 336 H HA 0.499 5.056 4.556 0.001 0.000 0.340 336 H C 0.388 175.889 175.328 0.288 0.000 1.014 336 H CA -0.333 55.906 56.048 0.318 0.000 1.341 336 H CB 1.546 31.412 29.762 0.174 0.000 1.739 336 H HN 0.062 nan 8.280 nan 0.000 0.506 337 G N 2.611 111.635 108.800 0.372 0.000 2.245 337 G HA2 -0.216 3.745 3.960 0.001 0.000 0.130 337 G HA3 -0.216 3.745 3.960 0.001 0.000 0.130 337 G C -0.529 174.363 174.900 -0.014 0.000 1.040 337 G CA -0.502 44.691 45.100 0.156 0.000 0.713 337 G HN 0.733 nan 8.290 nan 0.000 0.488 338 D N 0.327 120.570 120.400 -0.263 0.000 2.487 338 D HA 0.278 4.918 4.640 0.001 0.000 0.243 338 D C 1.666 177.794 176.300 -0.287 0.000 1.154 338 D CA 0.058 53.681 54.000 -0.628 0.000 0.876 338 D CB 0.748 40.752 40.800 -1.327 0.000 1.161 338 D HN 0.186 nan 8.370 nan 0.000 0.478 339 E N 3.139 123.217 120.200 -0.202 0.000 2.085 339 E HA -0.223 4.128 4.350 0.001 0.000 0.194 339 E C 1.430 177.960 176.600 -0.117 0.000 0.994 339 E CA 0.924 57.254 56.400 -0.117 0.000 0.801 339 E CB -0.019 29.635 29.700 -0.077 0.000 0.743 339 E HN 0.739 nan 8.360 nan 0.000 0.453 340 E N 0.362 120.476 120.200 -0.143 0.000 2.047 340 E HA -0.126 4.225 4.350 0.001 0.000 0.191 340 E C 2.189 178.719 176.600 -0.116 0.000 0.987 340 E CA 1.011 57.349 56.400 -0.103 0.000 0.799 340 E CB 0.239 29.890 29.700 -0.081 0.000 0.752 340 E HN 0.005 nan 8.360 nan 0.000 0.449 341 V N 1.067 120.881 119.914 -0.166 0.000 2.307 341 V HA -0.244 3.876 4.120 0.001 0.000 0.245 341 V C 2.409 178.395 176.094 -0.179 0.000 1.045 341 V CA 1.773 63.949 62.300 -0.208 0.000 1.024 341 V CB -0.530 31.131 31.823 -0.270 0.000 0.651 341 V HN 0.247 nan 8.190 nan 0.000 0.449 342 R N -0.347 120.072 120.500 -0.135 0.000 2.119 342 R HA -0.295 4.046 4.340 0.001 0.000 0.246 342 R C 2.436 178.706 176.300 -0.050 0.000 1.146 342 R CA 2.185 58.236 56.100 -0.081 0.000 0.962 342 R CB -0.373 29.893 30.300 -0.056 0.000 0.863 342 R HN 0.449 nan 8.270 nan 0.000 0.442 343 Q N 0.563 120.336 119.800 -0.045 0.000 2.050 343 Q HA -0.088 4.253 4.340 0.001 0.000 0.202 343 Q C 2.006 178.040 176.000 0.057 0.000 0.980 343 Q CA 1.770 57.577 55.803 0.007 0.000 0.840 343 Q CB -0.109 28.619 28.738 -0.018 0.000 0.898 343 Q HN 0.293 nan 8.270 nan 0.000 0.424 344 M N -0.926 118.643 119.600 -0.052 0.000 2.108 344 M HA -0.175 4.306 4.480 0.001 0.000 0.261 344 M C 1.712 177.993 176.300 -0.032 0.000 1.066 344 M CA 1.241 56.476 55.300 -0.109 0.000 1.107 344 M CB -0.279 32.155 32.600 -0.277 0.000 1.356 344 M HN 0.250 nan 8.290 nan 0.000 0.406 345 M N -0.036 119.513 119.600 -0.084 0.000 2.630 345 M HA -0.092 4.389 4.480 0.001 0.000 0.254 345 M C 1.712 177.979 176.300 -0.056 0.000 1.092 345 M CA 0.996 56.247 55.300 -0.081 0.000 1.087 345 M CB -0.909 31.639 32.600 -0.088 0.000 1.453 345 M HN 0.310 nan 8.290 nan 0.000 0.509 346 Q N -0.394 119.376 119.800 -0.050 0.000 2.291 346 Q HA -0.022 4.319 4.340 0.001 0.000 0.205 346 Q C 2.052 177.864 176.000 -0.313 0.000 0.970 346 Q CA 1.345 57.061 55.803 -0.144 0.000 0.876 346 Q CB -0.448 28.207 28.738 -0.138 0.000 0.935 346 Q HN 0.617 nan 8.270 nan 0.000 0.455 347 G N 0.541 109.115 108.800 -0.377 0.000 2.471 347 G HA2 -0.150 3.811 3.960 0.001 0.000 0.219 347 G HA3 -0.150 3.811 3.960 0.001 0.000 0.219 347 G C 1.314 176.031 174.900 -0.306 0.000 1.125 347 G CA 0.158 45.003 45.100 -0.426 0.000 0.775 347 G HN 0.278 nan 8.290 nan 0.000 0.548 348 L N 0.102 121.197 121.223 -0.214 0.000 2.599 348 L HA 0.278 4.618 4.340 0.001 0.000 0.230 348 L C 1.927 178.813 176.870 0.026 0.000 1.141 348 L CA -0.102 54.639 54.840 -0.166 0.000 0.877 348 L CB 0.057 41.991 42.059 -0.208 0.000 1.009 348 L HN 0.154 nan 8.230 nan 0.000 0.447 349 L N -0.688 120.516 121.223 -0.033 0.000 2.591 349 L HA 0.126 4.467 4.340 0.001 0.000 0.228 349 L C -0.011 176.856 176.870 -0.006 0.000 1.133 349 L CA 0.004 54.859 54.840 0.025 0.000 0.880 349 L CB 0.339 42.386 42.059 -0.020 0.000 1.033 349 L HN -0.016 nan 8.230 nan 0.000 0.450 350 V N -0.275 119.572 119.914 -0.112 0.000 2.588 350 V HA 0.239 4.360 4.120 0.001 0.000 0.304 350 V C -0.207 175.681 176.094 -0.344 0.000 1.042 350 V CA -0.982 61.214 62.300 -0.173 0.000 0.877 350 V CB 2.037 33.736 31.823 -0.206 0.000 0.996 350 V HN 0.114 nan 8.190 nan 0.000 0.425 351 N N 2.913 121.498 118.700 -0.193 0.000 2.406 351 N HA 0.158 4.898 4.740 0.001 0.000 0.274 351 N C 0.122 175.496 175.510 -0.226 0.000 1.249 351 N CA 0.209 53.131 53.050 -0.212 0.000 0.951 351 N CB 0.923 39.398 38.487 -0.020 0.000 1.241 351 N HN 0.627 nan 8.380 nan 0.000 0.485 352 S N 0.144 115.647 115.700 -0.327 0.000 2.686 352 S HA 0.252 4.722 4.470 0.001 0.000 0.270 352 S C 1.475 175.990 174.600 -0.142 0.000 1.194 352 S CA -0.643 57.420 58.200 -0.228 0.000 0.990 352 S CB 1.244 64.280 63.200 -0.274 0.000 1.029 352 S HN 0.679 nan 8.310 nan 0.000 0.560 353 S N -1.336 114.296 115.700 -0.113 0.000 2.593 353 S HA 0.177 4.648 4.470 0.001 0.000 0.235 353 S C 0.284 174.832 174.600 -0.087 0.000 1.059 353 S CA -0.332 57.825 58.200 -0.072 0.000 0.953 353 S CB 0.012 63.180 63.200 -0.054 0.000 0.897 353 S HN 0.670 nan 8.310 nan 0.000 0.507 354 c N 1.627 120.152 118.600 -0.126 0.000 2.498 354 c HA 0.860 5.430 4.570 0.001 0.000 0.316 354 c C -1.031 172.923 174.090 -0.227 0.000 1.209 354 c CA -0.298 55.937 56.329 -0.157 0.000 1.518 354 c CB 1.083 43.533 42.510 -0.099 0.000 2.147 354 c HN 0.353 nan 8.230 nan 0.000 0.483 355 V N 5.897 125.596 119.914 -0.359 0.000 2.525 355 V HA 0.784 4.905 4.120 0.001 0.000 0.299 355 V C 0.023 175.972 176.094 -0.243 0.000 1.034 355 V CA 0.098 62.174 62.300 -0.374 0.000 0.863 355 V CB 1.799 33.180 31.823 -0.736 0.000 0.999 355 V HN 1.139 nan 8.190 nan 0.000 0.423 356 S N 4.907 120.580 115.700 -0.046 0.000 2.685 356 S HA 0.667 5.138 4.470 0.001 0.000 0.282 356 S C -2.660 172.007 174.600 0.112 0.000 1.159 356 S CA -1.476 56.737 58.200 0.022 0.000 0.833 356 S CB 2.318 65.530 63.200 0.020 0.000 1.151 356 S HN 0.340 nan 8.310 nan 0.000 0.485 357 P HA 0.089 nan 4.420 nan 0.000 0.226 357 P C 0.710 178.151 177.300 0.235 0.000 1.153 357 P CA 0.929 64.058 63.100 0.049 0.000 0.777 357 P CB 0.029 31.767 31.700 0.064 0.000 0.794 358 Q N -1.091 118.848 119.800 0.231 0.000 2.408 358 Q HA 0.347 4.687 4.340 0.001 0.000 0.205 358 Q C 1.059 177.245 176.000 0.310 0.000 0.919 358 Q CA 0.620 56.583 55.803 0.266 0.000 0.932 358 Q CB -0.025 28.791 28.738 0.130 0.000 1.058 358 Q HN 0.162 nan 8.270 nan 0.000 0.517 359 G N -0.370 108.581 108.800 0.251 0.000 2.462 359 G HA2 -0.064 3.897 3.960 0.001 0.000 0.685 359 G HA3 -0.064 3.897 3.960 0.001 0.000 0.685 359 G C -0.646 174.255 174.900 0.003 0.000 1.295 359 G CA -0.535 44.593 45.100 0.047 0.000 0.941 359 G HN 0.330 nan 8.290 nan 0.000 0.554 360 S N -1.204 114.456 115.700 -0.066 0.000 2.601 360 S HA 0.807 5.278 4.470 0.001 0.000 0.271 360 S C 0.362 174.925 174.600 -0.061 0.000 1.305 360 S CA 0.806 58.947 58.200 -0.099 0.000 1.022 360 S CB 1.735 64.832 63.200 -0.170 0.000 0.940 360 S HN 2.345 nan 8.310 nan 0.000 0.525 361 T N -0.608 113.895 114.554 -0.086 0.000 2.933 361 T HA 0.684 5.035 4.350 0.001 0.000 0.305 361 T C -3.222 171.425 174.700 -0.089 0.000 1.092 361 T CA -1.955 60.105 62.100 -0.065 0.000 1.008 361 T CB 1.866 70.710 68.868 -0.039 0.000 1.102 361 T HN 0.488 nan 8.240 nan 0.000 0.469 362 P HA 0.309 nan 4.420 nan 0.000 0.279 362 P C -0.241 177.020 177.300 -0.065 0.000 1.282 362 P CA -0.794 62.258 63.100 -0.080 0.000 0.788 362 P CB 0.484 32.141 31.700 -0.072 0.000 1.139 363 L N 0.024 121.210 121.223 -0.061 0.000 2.477 363 L HA 0.394 4.735 4.340 0.001 0.000 0.272 363 L C 0.010 176.842 176.870 -0.063 0.000 1.157 363 L CA 0.755 55.560 54.840 -0.059 0.000 0.889 363 L CB -1.263 40.765 42.059 -0.051 0.000 1.158 363 L HN 0.605 nan 8.230 nan 0.000 0.473 364 A N 4.142 126.915 122.820 -0.078 0.000 2.564 364 A HA 0.531 4.851 4.320 0.001 0.000 0.291 364 A C -0.299 177.187 177.584 -0.163 0.000 1.102 364 A CA -0.571 51.410 52.037 -0.094 0.000 0.660 364 A CB 0.591 19.556 19.000 -0.058 0.000 1.283 364 A HN 0.566 nan 8.150 nan 0.000 0.430 365 L N -0.573 120.498 121.223 -0.253 0.000 2.145 365 L HA 0.327 4.668 4.340 0.001 0.000 0.201 365 L C 0.016 176.484 176.870 -0.671 0.000 1.075 365 L CA 1.715 56.219 54.840 -0.560 0.000 0.773 365 L CB -0.395 41.189 42.059 -0.792 0.000 0.936 365 L HN 0.682 nan 8.230 nan 0.000 0.451 366 Y N -2.422 117.826 120.300 -0.086 0.000 2.598 366 Y HA 0.560 5.111 4.550 0.001 0.000 0.340 366 Y C 0.079 175.995 175.900 0.027 0.000 1.038 366 Y CA -0.943 57.138 58.100 -0.033 0.000 1.100 366 Y CB 1.796 40.242 38.460 -0.023 0.000 1.281 366 Y HN -0.269 nan 8.280 nan 0.000 0.488 367 S N -0.215 115.670 115.700 0.309 0.000 2.557 367 S HA 0.254 4.724 4.470 0.001 0.000 0.291 367 S C 0.602 175.417 174.600 0.358 0.000 1.116 367 S CA -0.155 58.191 58.200 0.243 0.000 0.992 367 S CB 1.070 64.388 63.200 0.196 0.000 1.028 367 S HN 0.813 nan 8.310 nan 0.000 0.484 368 S N 3.278 119.111 115.700 0.221 0.000 2.383 368 S HA -0.089 4.382 4.470 0.001 0.000 0.229 368 S C 0.558 175.436 174.600 0.463 0.000 1.030 368 S CA 1.030 59.368 58.200 0.230 0.000 1.002 368 S CB -0.720 62.522 63.200 0.069 0.000 0.829 368 S HN 0.893 nan 8.310 nan 0.000 0.467 369 E N -0.047 120.341 120.200 0.313 0.000 2.264 369 E HA 0.548 4.899 4.350 0.001 0.000 0.260 369 E C -0.618 175.961 176.600 -0.034 0.000 0.961 369 E CA -1.199 55.305 56.400 0.173 0.000 0.834 369 E CB 0.716 30.448 29.700 0.053 0.000 1.230 369 E HN 0.061 nan 8.360 nan 0.000 0.412 370 M N 1.550 120.849 119.600 -0.501 0.000 2.228 370 M HA 0.204 4.685 4.480 0.001 0.000 0.351 370 M C -0.382 175.593 176.300 -0.541 0.000 1.233 370 M CA 0.123 55.012 55.300 -0.685 0.000 1.129 370 M CB 0.289 32.289 32.600 -1.001 0.000 1.604 370 M HN 0.509 nan 8.290 nan 0.000 0.457 371 I N 3.826 124.135 120.570 -0.435 0.000 2.330 371 I HA 0.239 4.409 4.170 0.001 0.000 0.289 371 I C -0.811 175.106 176.117 -0.333 0.000 1.001 371 I CA -0.461 60.674 61.300 -0.274 0.000 1.193 371 I CB 0.609 38.552 38.000 -0.095 0.000 1.345 371 I HN 0.499 nan 8.210 nan 0.000 0.461 372 Y N 5.813 126.110 120.300 -0.005 0.000 2.545 372 Y HA 0.559 5.109 4.550 0.000 0.000 0.324 372 Y C 0.527 176.428 175.900 0.002 0.000 1.220 372 Y CA -0.958 57.138 58.100 -0.007 0.000 1.290 372 Y CB 0.950 39.399 38.460 -0.018 0.000 1.355 372 Y HN 0.384 nan 8.280 nan 0.000 0.516 373 I N 0.668 121.359 120.570 0.202 0.000 2.664 373 I HA 0.576 4.746 4.170 0.001 0.000 0.308 373 I C -2.531 173.624 176.117 0.064 0.000 0.984 373 I CA -2.411 58.952 61.300 0.106 0.000 1.213 373 I CB 1.373 39.424 38.000 0.086 0.000 1.379 373 I HN 0.280 nan 8.210 nan 0.000 0.501 374 P HA 0.256 nan 4.420 nan 0.000 0.281 374 P C -1.630 175.716 177.300 0.077 0.000 1.252 374 P CA -0.115 63.015 63.100 0.049 0.000 0.778 374 P CB 0.676 32.389 31.700 0.020 0.000 0.895 375 N N 1.646 120.409 118.700 0.105 0.000 2.571 375 N HA 0.604 5.345 4.740 0.001 0.000 0.273 375 N C -1.151 174.482 175.510 0.205 0.000 1.340 375 N CA -0.913 52.190 53.050 0.089 0.000 0.789 375 N CB 1.225 39.724 38.487 0.019 0.000 1.514 375 N HN 0.484 nan 8.380 nan 0.000 0.499 376 Y N -3.869 116.466 120.300 0.058 0.000 2.728 376 Y HA 0.849 5.400 4.550 0.001 0.000 0.330 376 Y C 0.619 176.567 175.900 0.079 0.000 1.234 376 Y CA -0.662 57.489 58.100 0.084 0.000 1.070 376 Y CB 0.542 39.062 38.460 0.099 0.000 1.300 376 Y HN 1.045 nan 8.280 nan 0.000 0.467 377 G N 0.450 109.403 108.800 0.256 0.000 2.527 377 G HA2 -0.029 3.931 3.960 0.001 0.000 0.227 377 G HA3 -0.029 3.931 3.960 0.001 0.000 0.227 377 G C -0.887 174.053 174.900 0.067 0.000 1.291 377 G CA -0.321 44.851 45.100 0.121 0.000 0.904 377 G HN 1.240 nan 8.290 nan 0.000 0.577 378 S N -0.695 115.014 115.700 0.015 0.000 2.594 378 S HA 0.568 5.038 4.470 0.001 0.000 0.322 378 S C -0.087 174.497 174.600 -0.026 0.000 1.085 378 S CA -0.034 58.166 58.200 0.001 0.000 1.116 378 S CB -0.164 63.032 63.200 -0.007 0.000 0.979 378 S HN 1.074 nan 8.310 nan 0.000 0.465 379 c N 7.192 125.780 118.600 -0.020 0.000 2.355 379 c HA 0.640 5.211 4.570 0.001 0.000 0.332 379 c C -1.802 172.270 174.090 -0.029 0.000 1.255 379 c CA -1.363 54.948 56.329 -0.030 0.000 1.792 379 c CB 0.759 43.256 42.510 -0.023 0.000 2.300 379 c HN 0.691 nan 8.230 nan 0.000 0.515 380 P HA 0.151 nan 4.420 nan 0.000 0.271 380 P C -1.053 176.254 177.300 0.013 0.000 1.233 380 P CA 0.120 63.189 63.100 -0.051 0.000 0.789 380 P CB 0.616 32.294 31.700 -0.036 0.000 0.951 381 Q N -0.283 119.532 119.800 0.025 0.000 2.257 381 Q HA 0.276 4.617 4.340 0.001 0.000 0.262 381 Q C -0.535 175.681 176.000 0.360 0.000 0.997 381 Q CA -0.835 55.078 55.803 0.184 0.000 0.873 381 Q CB 1.427 30.322 28.738 0.263 0.000 1.312 381 Q HN 0.450 nan 8.270 nan 0.000 0.450 382 Y N 2.593 123.018 120.300 0.207 0.000 2.745 382 Y HA -0.228 4.322 4.550 -0.000 0.000 0.335 382 Y C 0.941 177.005 175.900 0.272 0.000 1.212 382 Y CA -0.320 57.890 58.100 0.183 0.000 1.535 382 Y CB 0.309 38.787 38.460 0.030 0.000 1.220 382 Y HN 0.775 nan 8.280 nan 0.000 0.531 383 Y N 3.265 123.550 120.300 -0.025 0.000 2.139 383 Y HA -0.307 4.243 4.550 0.001 0.000 0.282 383 Y C 1.657 177.412 175.900 -0.241 0.000 1.179 383 Y CA 1.789 59.766 58.100 -0.205 0.000 1.161 383 Y CB -0.524 37.739 38.460 -0.328 0.000 0.970 383 Y HN 0.448 nan 8.280 nan 0.000 0.511 384 K N 0.637 120.186 120.400 -1.419 0.000 2.281 384 K HA -0.091 4.230 4.320 0.001 0.000 0.203 384 K C 1.854 178.209 176.600 -0.408 0.000 1.046 384 K CA 1.448 57.126 56.287 -1.015 0.000 0.938 384 K CB -0.319 31.437 32.500 -1.240 0.000 0.737 384 K HN 0.462 nan 8.250 nan 0.000 0.458 385 L N -0.174 120.918 121.223 -0.218 0.000 2.376 385 L HA -0.041 4.299 4.340 0.001 0.000 0.219 385 L C 0.562 177.209 176.870 -0.371 0.000 1.133 385 L CA 0.550 55.271 54.840 -0.199 0.000 0.816 385 L CB -0.086 41.893 42.059 -0.134 0.000 0.933 385 L HN -0.013 nan 8.230 nan 0.000 0.449 386 F N 0.000 119.897 119.950 -0.089 0.000 2.286 386 F HA 0.000 4.528 4.527 0.001 0.000 0.279 386 F CA 0.000 57.977 58.000 -0.039 0.000 1.383 386 F CB 0.000 39.041 39.000 0.068 0.000 1.145 386 F HN 0.000 nan 8.300 nan 0.000 0.574