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 3hq6_1_A DATA FIRST_RESID 22 DATA SEQUENCE ADELQQRAQG LFKPVPAKAP TLKGNPASPV KVELGKMLYF DPRLSASHLI DATA SEQUENCE SCNTCHNVGL GGGDLQATST GHGWQKGPRN APTVLNSVFN TAQFWDGRAK DATA SEQUENCE DLAEQAKGPV QASVEMNNTP DQVVKTLNSI PDYVALFKKA FPGEKDPVTF DATA SEQUENCE DNMAKAIEVF EATLITPDSP FDQYLKGKKK ALDGKQTAGL KLFLDKGCVA DATA SEQUENCE CHGGLNLGGT GYFPFGVVEK PAENILPLGD KGRFAVTNTA KDEYVFRAPS DATA SEQUENCE LRNVAITYPY FHSGVVWSLK EAVAVMGSAQ FGIKLSDDES EAIAAFLGSL DATA SEQUENCE TGKQPKVVYP IMPASTDATP RPRL 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 22 A HA 0.000 nan 4.320 nan 0.000 0.244 22 A C 0.000 177.613 177.584 0.049 0.000 1.274 22 A CA 0.000 52.060 52.037 0.038 0.000 0.836 22 A CB 0.000 19.015 19.000 0.025 0.000 0.831 23 D N -0.759 119.666 120.400 0.041 0.000 2.619 23 D HA 0.063 4.677 4.640 -0.043 0.000 0.300 23 D C 0.631 176.948 176.300 0.030 0.000 1.502 23 D CA 0.580 54.605 54.000 0.041 0.000 0.865 23 D CB -0.546 40.264 40.800 0.015 0.000 1.343 23 D HN 0.369 nan 8.370 nan 0.000 0.447 24 E N 0.391 120.610 120.200 0.032 0.000 2.049 24 E HA -0.201 4.123 4.350 -0.043 0.000 0.198 24 E C 1.808 178.443 176.600 0.057 0.000 1.007 24 E CA 1.090 57.510 56.400 0.033 0.000 0.809 24 E CB 0.060 29.777 29.700 0.028 0.000 0.749 24 E HN 0.227 nan 8.360 nan 0.000 0.450 25 L N 1.464 122.734 121.223 0.080 0.000 2.021 25 L HA -0.289 4.025 4.340 -0.043 0.000 0.215 25 L C 2.596 179.584 176.870 0.196 0.000 1.074 25 L CA 2.169 57.089 54.840 0.134 0.000 0.760 25 L CB -0.600 41.542 42.059 0.138 0.000 0.889 25 L HN 0.223 nan 8.230 nan 0.000 0.433 26 Q N -1.440 118.446 119.800 0.143 0.000 2.124 26 Q HA -0.260 4.054 4.340 -0.043 0.000 0.202 26 Q C 2.225 178.232 176.000 0.012 0.000 0.977 26 Q CA 1.886 57.695 55.803 0.011 0.000 0.850 26 Q CB -0.042 28.548 28.738 -0.246 0.000 0.901 26 Q HN 0.653 nan 8.270 nan 0.000 0.429 27 Q N -0.604 119.210 119.800 0.023 0.000 2.137 27 Q HA -0.053 4.261 4.340 -0.043 0.000 0.198 27 Q C 2.047 178.076 176.000 0.047 0.000 0.960 27 Q CA 0.694 56.506 55.803 0.014 0.000 0.847 27 Q CB 0.198 28.937 28.738 0.001 0.000 0.915 27 Q HN 0.285 nan 8.270 nan 0.000 0.448 28 R N 0.020 120.564 120.500 0.075 0.000 2.096 28 R HA -0.091 4.223 4.340 -0.043 0.000 0.235 28 R C 2.147 178.531 176.300 0.141 0.000 1.127 28 R CA 1.165 57.315 56.100 0.083 0.000 0.968 28 R CB -0.199 30.154 30.300 0.089 0.000 0.861 28 R HN 0.166 nan 8.270 nan 0.000 0.440 29 A N 0.987 123.961 122.820 0.257 0.000 1.872 29 A HA -0.153 4.141 4.320 -0.043 0.000 0.214 29 A C 1.959 179.790 177.584 0.412 0.000 1.187 29 A CA 0.876 53.221 52.037 0.512 0.000 0.614 29 A CB -0.330 19.049 19.000 0.633 0.000 0.826 29 A HN 0.270 nan 8.150 nan 0.000 0.442 30 Q N -0.596 119.324 119.800 0.200 0.000 2.308 30 Q HA -0.168 4.146 4.340 -0.043 0.000 0.209 30 Q C 1.938 177.975 176.000 0.063 0.000 0.985 30 Q CA 1.174 57.030 55.803 0.089 0.000 0.881 30 Q CB -0.306 28.436 28.738 0.007 0.000 0.917 30 Q HN 0.716 nan 8.270 nan 0.000 0.443 31 G N 0.175 109.003 108.800 0.047 0.000 2.437 31 G HA2 -0.080 3.854 3.960 -0.043 0.000 0.212 31 G HA3 -0.080 3.854 3.960 -0.043 0.000 0.212 31 G C 1.283 176.154 174.900 -0.048 0.000 1.174 31 G CA -0.073 45.025 45.100 -0.004 0.000 0.811 31 G HN 0.160 nan 8.290 nan 0.000 0.537 32 L N -0.618 120.533 121.223 -0.121 0.000 2.395 32 L HA 0.330 4.644 4.340 -0.043 0.000 0.218 32 L C -0.044 176.515 176.870 -0.519 0.000 1.130 32 L CA 0.130 54.751 54.840 -0.366 0.000 0.826 32 L CB -0.021 41.699 42.059 -0.565 0.000 0.941 32 L HN 0.043 nan 8.230 nan 0.000 0.451 33 F N -1.277 118.746 119.950 0.121 0.000 2.629 33 F HA 0.583 5.081 4.527 -0.048 0.000 0.316 33 F C -0.154 175.668 175.800 0.037 0.000 1.081 33 F CA -1.130 56.950 58.000 0.134 0.000 0.954 33 F CB 1.412 40.582 39.000 0.283 0.000 1.337 33 F HN -0.377 nan 8.300 nan 0.000 0.474 34 K N 1.492 122.023 120.400 0.218 0.000 2.508 34 K HA 0.504 4.798 4.320 -0.043 0.000 0.260 34 K C -3.045 173.547 176.600 -0.012 0.000 0.949 34 K CA -1.889 54.426 56.287 0.048 0.000 0.834 34 K CB 2.331 34.824 32.500 -0.010 0.000 1.365 34 K HN 0.207 nan 8.250 nan 0.000 0.437 35 P HA 0.183 nan 4.420 nan 0.000 0.276 35 P C -0.109 177.097 177.300 -0.157 0.000 1.252 35 P CA -0.562 62.475 63.100 -0.104 0.000 0.802 35 P CB 0.598 32.237 31.700 -0.101 0.000 1.035 36 V N 3.524 123.343 119.914 -0.159 0.000 2.529 36 V HA 0.064 4.158 4.120 -0.043 0.000 0.292 36 V C -1.322 174.711 176.094 -0.101 0.000 1.028 36 V CA -0.711 61.463 62.300 -0.210 0.000 1.074 36 V CB -0.325 31.447 31.823 -0.085 0.000 0.958 36 V HN 0.654 nan 8.190 nan 0.000 0.481 37 P HA 0.184 nan 4.420 nan 0.000 0.273 37 P C 0.004 177.327 177.300 0.039 0.000 1.250 37 P CA -0.417 62.684 63.100 0.001 0.000 0.793 37 P CB 0.972 32.697 31.700 0.041 0.000 1.011 38 A N 0.066 122.900 122.820 0.024 0.000 2.337 38 A HA 0.156 4.450 4.320 -0.043 0.000 0.227 38 A C 0.767 178.366 177.584 0.026 0.000 1.259 38 A CA 0.517 52.566 52.037 0.020 0.000 0.870 38 A CB -0.698 18.305 19.000 0.005 0.000 0.927 38 A HN 0.519 nan 8.150 nan 0.000 0.497 39 K N -0.625 119.801 120.400 0.043 0.000 2.523 39 K HA 0.616 4.910 4.320 -0.043 0.000 0.257 39 K C -0.483 176.146 176.600 0.049 0.000 0.932 39 K CA -0.394 55.913 56.287 0.032 0.000 0.812 39 K CB 1.737 34.251 32.500 0.023 0.000 1.326 39 K HN 0.158 nan 8.250 nan 0.000 0.433 40 A N 4.432 127.256 122.820 0.006 0.000 2.546 40 A HA 0.275 4.569 4.320 -0.043 0.000 0.243 40 A C -2.118 175.451 177.584 -0.025 0.000 1.063 40 A CA -0.611 51.403 52.037 -0.038 0.000 0.757 40 A CB -0.640 18.316 19.000 -0.073 0.000 0.991 40 A HN 0.521 nan 8.150 nan 0.000 0.503 41 P HA 0.236 nan 4.420 nan 0.000 0.274 41 P C -0.256 177.017 177.300 -0.045 0.000 1.237 41 P CA -0.229 62.863 63.100 -0.013 0.000 0.793 41 P CB 0.304 32.008 31.700 0.006 0.000 0.977 42 T N 2.166 116.709 114.554 -0.018 0.000 2.834 42 T HA 0.219 4.543 4.350 -0.043 0.000 0.298 42 T C 0.147 174.831 174.700 -0.026 0.000 0.966 42 T CA 0.008 62.096 62.100 -0.020 0.000 1.141 42 T CB -0.219 68.645 68.868 -0.006 0.000 0.905 42 T HN 0.111 nan 8.240 nan 0.000 0.535 43 L N 4.149 125.354 121.223 -0.029 0.000 2.265 43 L HA 0.341 4.655 4.340 -0.043 0.000 0.289 43 L C 0.655 177.520 176.870 -0.007 0.000 1.033 43 L CA -0.381 54.443 54.840 -0.027 0.000 0.814 43 L CB 1.036 43.075 42.059 -0.033 0.000 1.203 43 L HN 0.496 nan 8.230 nan 0.000 0.423 44 K N 2.455 122.852 120.400 -0.005 0.000 2.453 44 K HA 0.199 4.493 4.320 -0.043 0.000 0.280 44 K C 1.015 177.623 176.600 0.014 0.000 1.045 44 K CA 1.041 57.331 56.287 0.004 0.000 1.059 44 K CB 0.178 32.680 32.500 0.002 0.000 0.901 44 K HN 0.873 nan 8.250 nan 0.000 0.475 45 G N 3.216 112.029 108.800 0.023 0.000 2.159 45 G HA2 -0.267 3.667 3.960 -0.043 0.000 0.256 45 G HA3 -0.267 3.667 3.960 -0.043 0.000 0.256 45 G C 0.087 175.022 174.900 0.058 0.000 0.977 45 G CA 0.428 45.550 45.100 0.037 0.000 0.652 45 G HN 0.658 nan 8.290 nan 0.000 0.531 46 N N 0.333 119.062 118.700 0.049 0.000 2.700 46 N HA 0.331 5.045 4.740 -0.043 0.000 0.242 46 N C -2.723 172.805 175.510 0.031 0.000 1.541 46 N CA -1.066 52.024 53.050 0.068 0.000 0.764 46 N CB 1.576 40.099 38.487 0.060 0.000 1.319 46 N HN 0.201 nan 8.380 nan 0.000 0.518 47 P HA 0.255 nan 4.420 nan 0.000 0.275 47 P C -0.371 176.904 177.300 -0.042 0.000 1.228 47 P CA -0.353 62.739 63.100 -0.012 0.000 0.786 47 P CB 0.991 32.683 31.700 -0.013 0.000 0.927 48 A N 2.828 125.624 122.820 -0.041 0.000 2.407 48 A HA 0.527 4.821 4.320 -0.043 0.000 0.248 48 A C 0.419 177.965 177.584 -0.063 0.000 1.082 48 A CA 0.223 52.230 52.037 -0.050 0.000 0.785 48 A CB -0.389 18.588 19.000 -0.038 0.000 1.020 48 A HN 0.700 nan 8.150 nan 0.000 0.489 49 S N 1.136 116.791 115.700 -0.075 0.000 2.547 49 S HA 0.613 5.057 4.470 -0.043 0.000 0.270 49 S C -2.615 171.946 174.600 -0.065 0.000 1.150 49 S CA -0.955 57.201 58.200 -0.073 0.000 0.850 49 S CB 1.308 64.448 63.200 -0.100 0.000 1.118 49 S HN 0.262 nan 8.310 nan 0.000 0.461 50 P HA -0.161 nan 4.420 nan 0.000 0.217 50 P C 1.602 178.866 177.300 -0.059 0.000 1.162 50 P CA 1.407 64.482 63.100 -0.042 0.000 0.901 50 P CB -0.178 31.500 31.700 -0.035 0.000 0.793 51 V N 0.097 119.963 119.914 -0.079 0.000 2.392 51 V HA -0.259 3.835 4.120 -0.043 0.000 0.249 51 V C 2.480 178.497 176.094 -0.130 0.000 1.059 51 V CA 1.961 64.203 62.300 -0.097 0.000 1.051 51 V CB -1.126 30.635 31.823 -0.104 0.000 0.658 51 V HN 0.178 nan 8.190 nan 0.000 0.455 52 K N -0.059 120.246 120.400 -0.159 0.000 2.103 52 K HA -0.084 4.210 4.320 -0.043 0.000 0.204 52 K C 2.085 178.633 176.600 -0.087 0.000 1.052 52 K CA 1.046 57.217 56.287 -0.193 0.000 0.945 52 K CB -0.061 32.290 32.500 -0.248 0.000 0.722 52 K HN 0.325 nan 8.250 nan 0.000 0.443 53 V N 1.382 121.272 119.914 -0.040 0.000 2.490 53 V HA -0.201 3.893 4.120 -0.043 0.000 0.250 53 V C 2.091 178.181 176.094 -0.006 0.000 1.061 53 V CA 1.909 64.235 62.300 0.044 0.000 1.064 53 V CB -0.345 31.518 31.823 0.068 0.000 0.670 53 V HN 0.374 nan 8.190 nan 0.000 0.461 54 E N -0.171 119.994 120.200 -0.058 0.000 2.046 54 E HA -0.149 4.175 4.350 -0.043 0.000 0.190 54 E C 1.908 178.449 176.600 -0.099 0.000 0.982 54 E CA 0.862 57.208 56.400 -0.090 0.000 0.800 54 E CB -0.315 29.341 29.700 -0.073 0.000 0.756 54 E HN 0.383 nan 8.360 nan 0.000 0.449 55 L N -0.040 121.130 121.223 -0.089 0.000 2.017 55 L HA 0.015 4.329 4.340 -0.043 0.000 0.208 55 L C 2.120 178.957 176.870 -0.054 0.000 1.073 55 L CA 2.406 57.202 54.840 -0.074 0.000 0.745 55 L CB -1.105 40.835 42.059 -0.199 0.000 0.894 55 L HN 0.240 nan 8.230 nan 0.000 0.432 56 G N -0.946 107.824 108.800 -0.051 0.000 2.418 56 G HA2 -0.335 3.599 3.960 -0.043 0.000 0.217 56 G HA3 -0.335 3.599 3.960 -0.043 0.000 0.217 56 G C 1.729 176.560 174.900 -0.115 0.000 1.158 56 G CA 0.895 46.012 45.100 0.029 0.000 0.771 56 G HN 0.441 nan 8.290 nan 0.000 0.545 57 K N -0.284 119.813 120.400 -0.506 0.000 2.032 57 K HA -0.026 4.268 4.320 -0.043 0.000 0.209 57 K C 2.618 179.075 176.600 -0.238 0.000 1.048 57 K CA 1.309 56.994 56.287 -1.003 0.000 0.927 57 K CB -0.241 31.615 32.500 -1.074 0.000 0.712 57 K HN 0.301 nan 8.250 nan 0.000 0.441 58 M N 0.562 120.114 119.600 -0.079 0.000 2.108 58 M HA -0.199 4.255 4.480 -0.043 0.000 0.261 58 M C 2.045 178.473 176.300 0.213 0.000 1.066 58 M CA 1.578 56.939 55.300 0.103 0.000 1.107 58 M CB -0.194 32.515 32.600 0.181 0.000 1.356 58 M HN 0.162 nan 8.290 nan 0.000 0.406 59 L N -2.109 119.209 121.223 0.158 0.000 2.131 59 L HA -0.154 4.160 4.340 -0.043 0.000 0.206 59 L C 2.435 179.374 176.870 0.116 0.000 1.087 59 L CA 0.902 55.812 54.840 0.115 0.000 0.767 59 L CB -0.814 41.268 42.059 0.038 0.000 0.917 59 L HN 0.204 nan 8.230 nan 0.000 0.441 60 Y N 0.359 120.656 120.300 -0.004 0.000 2.207 60 Y HA -0.278 4.231 4.550 -0.068 0.000 0.287 60 Y C 1.885 177.664 175.900 -0.202 0.000 1.156 60 Y CA 1.704 59.760 58.100 -0.074 0.000 1.182 60 Y CB -0.118 38.341 38.460 -0.002 0.000 0.979 60 Y HN 0.022 nan 8.280 nan 0.000 0.521 61 F N -0.477 119.532 119.950 0.098 0.000 2.765 61 F HA 0.086 4.595 4.527 -0.030 0.000 0.302 61 F C 0.625 176.445 175.800 0.034 0.000 1.111 61 F CA 0.044 58.054 58.000 0.017 0.000 1.359 61 F CB 0.097 39.031 39.000 -0.110 0.000 1.097 61 F HN -0.106 nan 8.300 nan 0.000 0.577 62 D N 2.427 122.939 120.400 0.187 0.000 2.339 62 D HA 0.102 4.716 4.640 -0.043 0.000 0.241 62 D C -1.757 174.584 176.300 0.069 0.000 1.183 62 D CA -2.068 52.025 54.000 0.156 0.000 0.859 62 D CB 1.550 42.461 40.800 0.184 0.000 1.067 62 D HN 0.003 nan 8.370 nan 0.000 0.484 63 P HA -0.002 nan 4.420 nan 0.000 0.237 63 P C 0.929 178.224 177.300 -0.009 0.000 1.178 63 P CA 0.307 63.425 63.100 0.031 0.000 0.766 63 P CB 0.296 32.032 31.700 0.061 0.000 0.876 64 R N -0.364 120.070 120.500 -0.110 0.000 2.285 64 R HA 0.054 4.368 4.340 -0.043 0.000 0.213 64 R C 2.195 178.476 176.300 -0.031 0.000 1.068 64 R CA 0.523 56.464 56.100 -0.265 0.000 1.004 64 R CB -0.634 29.441 30.300 -0.375 0.000 0.873 64 R HN 0.270 nan 8.270 nan 0.000 0.467 65 L N 0.714 121.944 121.223 0.011 0.000 2.083 65 L HA -0.080 4.234 4.340 -0.043 0.000 0.209 65 L C 1.309 178.226 176.870 0.079 0.000 1.083 65 L CA 0.731 55.599 54.840 0.047 0.000 0.752 65 L CB -0.715 41.359 42.059 0.024 0.000 0.899 65 L HN 0.190 nan 8.230 nan 0.000 0.433 66 S N -0.296 115.450 115.700 0.075 0.000 2.580 66 S HA 0.355 4.799 4.470 -0.043 0.000 0.274 66 S C 1.132 175.822 174.600 0.151 0.000 1.329 66 S CA -0.128 58.123 58.200 0.085 0.000 1.036 66 S CB 2.036 65.270 63.200 0.056 0.000 0.919 66 S HN 0.193 nan 8.310 nan 0.000 0.515 67 A N 2.627 125.496 122.820 0.082 0.000 1.933 67 A HA -0.029 4.265 4.320 -0.043 0.000 0.218 67 A C 2.381 179.959 177.584 -0.010 0.000 1.175 67 A CA 1.703 53.768 52.037 0.047 0.000 0.628 67 A CB -1.455 17.547 19.000 0.002 0.000 0.814 67 A HN 1.414 nan 8.150 nan 0.000 0.444 68 S N -1.745 113.966 115.700 0.019 0.000 2.515 68 S HA -0.123 4.321 4.470 -0.043 0.000 0.231 68 S C 0.722 175.363 174.600 0.068 0.000 0.987 68 S CA 0.940 59.139 58.200 -0.002 0.000 0.936 68 S CB -0.890 62.317 63.200 0.013 0.000 0.766 68 S HN 0.747 nan 8.310 nan 0.000 0.528 69 H N -0.277 118.806 119.070 0.021 0.000 3.047 69 H HA -0.129 4.401 4.556 -0.044 0.000 0.263 69 H C 0.470 175.818 175.328 0.033 0.000 1.168 69 H CA 0.828 56.896 56.048 0.033 0.000 1.152 69 H CB -1.846 27.939 29.762 0.038 0.000 1.278 69 H HN 0.434 nan 8.280 nan 0.000 0.339 70 L N -0.121 121.178 121.223 0.128 0.000 2.500 70 L HA 0.262 4.576 4.340 -0.043 0.000 0.219 70 L C 0.944 177.844 176.870 0.051 0.000 1.057 70 L CA 0.424 55.310 54.840 0.078 0.000 0.854 70 L CB 0.584 42.673 42.059 0.050 0.000 1.078 70 L HN 0.099 nan 8.230 nan 0.000 0.480 71 I N 0.688 121.278 120.570 0.033 0.000 2.330 71 I HA 0.190 4.334 4.170 -0.043 0.000 0.289 71 I C 0.337 176.439 176.117 -0.025 0.000 1.001 71 I CA -0.238 61.058 61.300 -0.007 0.000 1.193 71 I CB 1.535 39.519 38.000 -0.026 0.000 1.345 71 I HN 0.114 nan 8.210 nan 0.000 0.461 72 S N 3.901 119.571 115.700 -0.050 0.000 2.745 72 S HA 0.285 4.729 4.470 -0.043 0.000 0.292 72 S C 0.977 175.440 174.600 -0.229 0.000 1.127 72 S CA -0.742 57.389 58.200 -0.116 0.000 1.007 72 S CB 1.406 64.554 63.200 -0.088 0.000 1.165 72 S HN 0.707 nan 8.310 nan 0.000 0.544 73 C N 0.462 119.506 119.300 -0.426 0.000 2.446 73 C HA 0.110 4.544 4.460 -0.043 0.000 0.279 73 C C 2.632 177.304 174.990 -0.531 0.000 1.366 73 C CA 0.712 59.410 59.018 -0.535 0.000 1.763 73 C CB -2.027 25.115 27.740 -0.997 0.000 1.929 73 C HN 1.007 nan 8.230 nan 0.000 0.509 74 N N 1.085 119.408 118.700 -0.628 0.000 2.289 74 N HA -0.118 4.596 4.740 -0.043 0.000 0.184 74 N C 1.532 176.986 175.510 -0.094 0.000 1.016 74 N CA 1.479 54.356 53.050 -0.289 0.000 0.872 74 N CB -0.195 38.083 38.487 -0.348 0.000 0.973 74 N HN 0.437 nan 8.380 nan 0.000 0.433 75 T N -1.134 113.359 114.554 -0.102 0.000 2.665 75 T HA -0.173 4.151 4.350 -0.043 0.000 0.268 75 T C 1.809 176.457 174.700 -0.086 0.000 1.035 75 T CA 1.508 63.575 62.100 -0.055 0.000 1.151 75 T CB -0.468 68.363 68.868 -0.062 0.000 0.862 75 T HN 0.415 nan 8.240 nan 0.000 0.438 76 C N -0.236 118.961 119.300 -0.172 0.000 2.791 76 C HA 0.173 4.607 4.460 -0.043 0.000 0.288 76 C C 0.886 175.667 174.990 -0.348 0.000 1.271 76 C CA -0.504 58.347 59.018 -0.279 0.000 1.726 76 C CB -0.464 27.026 27.740 -0.416 0.000 2.145 76 C HN 0.543 nan 8.230 nan 0.000 0.572 77 H N 1.533 120.580 119.070 -0.039 0.000 2.418 77 H HA 0.236 4.755 4.556 -0.061 0.000 0.238 77 H C -0.599 174.764 175.328 0.057 0.000 1.403 77 H CA -0.064 55.994 56.048 0.017 0.000 1.419 77 H CB -0.117 29.678 29.762 0.054 0.000 1.463 77 H HN 0.275 nan 8.280 nan 0.000 0.515 78 N N 2.463 121.233 118.700 0.117 0.000 2.406 78 N HA -0.018 4.696 4.740 -0.043 0.000 0.251 78 N C 1.538 177.128 175.510 0.132 0.000 1.069 78 N CA -0.107 53.013 53.050 0.116 0.000 0.947 78 N CB 1.339 39.874 38.487 0.079 0.000 1.111 78 N HN 0.291 nan 8.380 nan 0.000 0.497 79 V N 2.537 122.558 119.914 0.178 0.000 2.594 79 V HA 0.018 4.112 4.120 -0.043 0.000 0.253 79 V C 1.521 177.690 176.094 0.126 0.000 1.069 79 V CA 1.995 64.387 62.300 0.154 0.000 1.082 79 V CB -0.813 31.134 31.823 0.207 0.000 0.680 79 V HN 0.565 nan 8.190 nan 0.000 0.469 80 G N -0.469 108.415 108.800 0.139 0.000 3.088 80 G HA2 0.325 4.259 3.960 -0.043 0.000 0.217 80 G HA3 0.325 4.259 3.960 -0.043 0.000 0.217 80 G C 0.896 175.845 174.900 0.082 0.000 1.159 80 G CA 0.032 45.198 45.100 0.111 0.000 0.760 80 G HN 0.544 nan 8.290 nan 0.000 0.550 81 L N 0.160 121.423 121.223 0.067 0.000 3.202 81 L HA 0.384 4.698 4.340 -0.043 0.000 0.278 81 L C 1.422 178.282 176.870 -0.016 0.000 1.268 81 L CA 0.208 55.066 54.840 0.031 0.000 1.034 81 L CB 0.628 42.703 42.059 0.026 0.000 1.407 81 L HN 0.214 nan 8.230 nan 0.000 0.581 82 G N -0.611 108.189 108.800 0.001 0.000 2.144 82 G HA2 -0.174 3.760 3.960 -0.043 0.000 0.218 82 G HA3 -0.174 3.760 3.960 -0.043 0.000 0.218 82 G C 0.920 175.814 174.900 -0.010 0.000 0.988 82 G CA -0.097 44.988 45.100 -0.025 0.000 0.659 82 G HN 0.658 nan 8.290 nan 0.000 0.522 83 G N -1.638 107.179 108.800 0.028 0.000 2.179 83 G HA2 0.169 4.103 3.960 -0.043 0.000 0.260 83 G HA3 0.169 4.103 3.960 -0.043 0.000 0.260 83 G C 1.468 176.430 174.900 0.103 0.000 0.977 83 G CA 1.225 46.366 45.100 0.068 0.000 0.641 83 G HN 2.124 nan 8.290 nan 0.000 0.533 84 G N -0.383 108.432 108.800 0.023 0.000 2.990 84 G HA2 0.602 4.536 3.960 -0.043 0.000 0.208 84 G HA3 0.602 4.536 3.960 -0.043 0.000 0.208 84 G C 0.312 175.182 174.900 -0.050 0.000 1.334 84 G CA 0.815 45.909 45.100 -0.009 0.000 1.024 84 G HN 0.642 nan 8.290 nan 0.000 0.574 85 D N -2.131 118.217 120.400 -0.086 0.000 2.525 85 D HA 0.129 4.743 4.640 -0.043 0.000 0.231 85 D C 1.160 177.441 176.300 -0.032 0.000 1.216 85 D CA -0.293 53.671 54.000 -0.061 0.000 0.813 85 D CB -0.162 40.590 40.800 -0.081 0.000 1.108 85 D HN 0.396 nan 8.370 nan 0.000 0.524 86 L N -0.811 120.370 121.223 -0.070 0.000 4.560 86 L HA -0.214 4.100 4.340 -0.043 0.000 0.415 86 L C -0.493 176.444 176.870 0.111 0.000 1.123 86 L CA 0.731 55.584 54.840 0.022 0.000 0.991 86 L CB -1.606 40.532 42.059 0.132 0.000 2.127 86 L HN 0.197 nan 8.230 nan 0.000 0.765 87 Q N -0.872 118.934 119.800 0.010 0.000 2.351 87 Q HA 0.685 4.999 4.340 -0.043 0.000 0.273 87 Q C 1.024 176.991 176.000 -0.055 0.000 1.077 87 Q CA 0.316 56.148 55.803 0.049 0.000 0.843 87 Q CB 1.772 30.527 28.738 0.028 0.000 1.367 87 Q HN 0.117 nan 8.270 nan 0.000 0.449 88 A N 1.446 124.273 122.820 0.012 0.000 1.858 88 A HA -0.060 4.234 4.320 -0.043 0.000 0.216 88 A C 0.968 178.492 177.584 -0.099 0.000 1.190 88 A CA 2.254 54.238 52.037 -0.088 0.000 0.617 88 A CB -0.193 18.831 19.000 0.040 0.000 0.827 88 A HN 0.785 nan 8.150 nan 0.000 0.443 89 T N -4.260 110.275 114.554 -0.032 0.000 2.812 89 T HA 0.617 4.941 4.350 -0.043 0.000 0.294 89 T C -0.616 174.085 174.700 0.002 0.000 1.159 89 T CA 0.193 62.283 62.100 -0.017 0.000 1.008 89 T CB 1.554 70.417 68.868 -0.007 0.000 1.289 89 T HN 1.526 nan 8.240 nan 0.000 0.514 90 S N -0.577 115.131 115.700 0.013 0.000 2.611 90 S HA 0.609 5.053 4.470 -0.043 0.000 0.270 90 S C -1.544 173.062 174.600 0.011 0.000 1.131 90 S CA -0.905 57.297 58.200 0.003 0.000 0.826 90 S CB 1.316 64.503 63.200 -0.022 0.000 1.095 90 S HN 1.013 nan 8.310 nan 0.000 0.461 91 T N 1.406 115.952 114.554 -0.014 0.000 2.930 91 T HA 0.674 4.998 4.350 -0.043 0.000 0.313 91 T C 0.712 175.364 174.700 -0.080 0.000 1.019 91 T CA -0.187 61.898 62.100 -0.025 0.000 1.004 91 T CB 1.042 69.900 68.868 -0.016 0.000 0.987 91 T HN 1.138 nan 8.240 nan 0.000 0.456 92 G N 1.166 109.895 108.800 -0.118 0.000 2.649 92 G HA2 0.160 4.095 3.960 -0.043 0.000 0.199 92 G HA3 0.160 4.095 3.960 -0.043 0.000 0.199 92 G C 0.144 174.727 174.900 -0.528 0.000 1.085 92 G CA -0.071 44.857 45.100 -0.288 0.000 0.804 92 G HN 0.621 nan 8.290 nan 0.000 0.671 93 H N -0.513 118.371 119.070 -0.310 0.000 2.717 93 H HA 0.346 4.879 4.556 -0.037 0.000 0.366 93 H C 1.143 176.162 175.328 -0.516 0.000 1.132 93 H CA -0.090 55.624 56.048 -0.558 0.000 1.180 93 H CB 2.097 31.159 29.762 -1.167 0.000 1.678 93 H HN 0.092 nan 8.280 nan 0.000 0.537 94 G N 1.643 110.327 108.800 -0.192 0.000 2.442 94 G HA2 -0.278 3.656 3.960 -0.043 0.000 0.219 94 G HA3 -0.278 3.656 3.960 -0.043 0.000 0.219 94 G C 1.210 176.127 174.900 0.027 0.000 1.141 94 G CA 0.717 45.794 45.100 -0.037 0.000 0.763 94 G HN 0.804 nan 8.290 nan 0.000 0.554 95 W N 0.778 122.178 121.300 0.167 0.000 3.077 95 W HA 0.380 4.991 4.660 -0.082 0.000 0.245 95 W C 0.736 177.327 176.519 0.121 0.000 1.316 95 W CA -1.078 56.330 57.345 0.106 0.000 1.537 95 W CB -0.443 29.072 29.460 0.092 0.000 1.131 95 W HN 0.052 nan 8.180 nan 0.000 0.695 96 Q N 1.767 121.575 119.800 0.013 0.000 2.337 96 Q HA -0.009 4.305 4.340 -0.043 0.000 0.270 96 Q C 1.316 177.426 176.000 0.183 0.000 1.002 96 Q CA -0.035 55.857 55.803 0.148 0.000 0.888 96 Q CB 0.941 29.691 28.738 0.021 0.000 1.222 96 Q HN -0.078 nan 8.270 nan 0.000 0.400 97 K N 1.050 121.585 120.400 0.225 0.000 2.365 97 K HA 0.058 4.352 4.320 -0.043 0.000 0.199 97 K C 0.637 177.310 176.600 0.122 0.000 1.045 97 K CA 0.753 57.141 56.287 0.169 0.000 0.962 97 K CB 0.203 32.817 32.500 0.189 0.000 0.759 97 K HN 0.803 nan 8.250 nan 0.000 0.469 98 G N 0.045 108.915 108.800 0.117 0.000 2.323 98 G HA2 0.130 4.064 3.960 -0.043 0.000 0.291 98 G HA3 0.130 4.064 3.960 -0.043 0.000 0.291 98 G C -3.105 171.848 174.900 0.087 0.000 1.278 98 G CA -1.061 44.091 45.100 0.086 0.000 0.860 98 G HN -0.246 nan 8.290 nan 0.000 0.504 99 P HA 0.409 nan 4.420 nan 0.000 0.265 99 P C -0.515 176.824 177.300 0.065 0.000 1.193 99 P CA 0.172 63.307 63.100 0.058 0.000 0.765 99 P CB 0.537 32.261 31.700 0.040 0.000 0.823 100 R N 1.983 122.523 120.500 0.066 0.000 2.740 100 R HA 0.315 4.629 4.340 -0.043 0.000 0.273 100 R C -0.267 176.060 176.300 0.045 0.000 0.998 100 R CA -0.864 55.254 56.100 0.030 0.000 0.900 100 R CB 1.515 31.915 30.300 0.165 0.000 1.223 100 R HN 0.465 nan 8.270 nan 0.000 0.466 101 N N 1.137 119.812 118.700 -0.040 0.000 2.475 101 N HA 0.060 4.774 4.740 -0.043 0.000 0.267 101 N C -0.673 175.031 175.510 0.325 0.000 1.169 101 N CA 0.092 53.179 53.050 0.062 0.000 0.947 101 N CB 0.957 39.434 38.487 -0.016 0.000 1.061 101 N HN 0.574 nan 8.380 nan 0.000 0.466 102 A N 5.905 128.833 122.820 0.180 0.000 2.515 102 A HA 0.184 4.478 4.320 -0.043 0.000 0.263 102 A C -1.828 175.903 177.584 0.245 0.000 1.096 102 A CA -0.976 51.180 52.037 0.199 0.000 0.769 102 A CB -0.150 18.816 19.000 -0.058 0.000 1.040 102 A HN 0.590 nan 8.150 nan 0.000 0.505 103 P HA 0.064 nan 4.420 nan 0.000 0.270 103 P C 0.295 177.705 177.300 0.183 0.000 1.223 103 P CA -0.041 63.161 63.100 0.170 0.000 0.785 103 P CB 0.452 32.156 31.700 0.007 0.000 0.923 104 T N 0.372 114.982 114.554 0.093 0.000 2.930 104 T HA 0.002 4.326 4.350 -0.043 0.000 0.306 104 T C 1.325 176.044 174.700 0.031 0.000 1.045 104 T CA -0.260 61.890 62.100 0.083 0.000 1.134 104 T CB 0.063 68.944 68.868 0.021 0.000 0.961 104 T HN 0.206 nan 8.240 nan 0.000 0.545 105 V N 5.950 125.876 119.914 0.019 0.000 2.626 105 V HA 0.124 4.218 4.120 -0.043 0.000 0.252 105 V C 1.118 177.143 176.094 -0.115 0.000 1.067 105 V CA 1.260 63.495 62.300 -0.107 0.000 1.081 105 V CB -0.439 31.338 31.823 -0.076 0.000 0.686 105 V HN 0.731 nan 8.190 nan 0.000 0.468 106 L N 1.662 122.844 121.223 -0.067 0.000 2.499 106 L HA 0.169 4.483 4.340 -0.043 0.000 0.273 106 L C 1.189 178.038 176.870 -0.034 0.000 1.195 106 L CA 0.984 55.785 54.840 -0.065 0.000 0.882 106 L CB -0.466 41.576 42.059 -0.028 0.000 1.133 106 L HN 0.476 nan 8.230 nan 0.000 0.483 107 N N -0.143 118.541 118.700 -0.027 0.000 2.765 107 N HA -0.293 4.421 4.740 -0.043 0.000 0.248 107 N C 1.312 176.803 175.510 -0.032 0.000 1.063 107 N CA 0.803 53.901 53.050 0.079 0.000 0.862 107 N CB -0.865 37.780 38.487 0.263 0.000 1.145 107 N HN 0.889 nan 8.380 nan 0.000 0.581 108 S N -0.530 115.093 115.700 -0.128 0.000 2.420 108 S HA -0.162 4.282 4.470 -0.043 0.000 0.237 108 S C 1.737 176.207 174.600 -0.217 0.000 1.023 108 S CA 1.249 59.358 58.200 -0.151 0.000 0.991 108 S CB -0.329 62.771 63.200 -0.168 0.000 0.792 108 S HN 0.334 nan 8.310 nan 0.000 0.488 109 V N 0.389 120.079 119.914 -0.374 0.000 2.688 109 V HA -0.069 4.025 4.120 -0.043 0.000 0.256 109 V C 1.473 177.301 176.094 -0.443 0.000 1.084 109 V CA 1.565 63.586 62.300 -0.465 0.000 1.103 109 V CB -0.903 30.550 31.823 -0.617 0.000 0.688 109 V HN 0.584 nan 8.190 nan 0.000 0.480 110 F N -0.268 119.637 119.950 -0.075 0.000 2.754 110 F HA 0.292 4.785 4.527 -0.056 0.000 0.297 110 F C 1.209 176.970 175.800 -0.064 0.000 1.122 110 F CA -0.492 57.474 58.000 -0.056 0.000 1.400 110 F CB -0.443 38.536 39.000 -0.035 0.000 1.117 110 F HN 0.193 nan 8.300 nan 0.000 0.587 111 N N -0.006 118.715 118.700 0.036 0.000 2.483 111 N HA 0.173 4.887 4.740 -0.043 0.000 0.269 111 N C 1.269 176.731 175.510 -0.079 0.000 1.209 111 N CA 0.828 53.860 53.050 -0.030 0.000 0.969 111 N CB 1.092 39.523 38.487 -0.092 0.000 1.173 111 N HN 0.096 nan 8.380 nan 0.000 0.475 112 T N -4.082 110.409 114.554 -0.106 0.000 2.969 112 T HA 0.302 4.626 4.350 -0.043 0.000 0.258 112 T C 0.535 175.141 174.700 -0.157 0.000 0.962 112 T CA -0.376 61.657 62.100 -0.112 0.000 0.903 112 T CB 0.121 68.951 68.868 -0.063 0.000 1.177 112 T HN 0.458 nan 8.240 nan 0.000 0.511 113 A N 2.011 124.685 122.820 -0.243 0.000 2.539 113 A HA 0.457 4.751 4.320 -0.043 0.000 0.306 113 A C 1.198 178.581 177.584 -0.336 0.000 1.392 113 A CA -0.426 51.397 52.037 -0.356 0.000 1.060 113 A CB 0.092 18.665 19.000 -0.712 0.000 1.134 113 A HN 0.491 nan 8.150 nan 0.000 0.542 114 Q N 1.554 121.061 119.800 -0.488 0.000 2.389 114 Q HA 0.123 4.437 4.340 -0.043 0.000 0.204 114 Q C -0.926 174.430 176.000 -1.073 0.000 0.944 114 Q CA 0.751 56.006 55.803 -0.914 0.000 0.908 114 Q CB 0.120 28.066 28.738 -1.320 0.000 1.002 114 Q HN 0.735 nan 8.270 nan 0.000 0.493 115 F N -1.919 117.959 119.950 -0.119 0.000 2.495 115 F HA 0.253 4.773 4.527 -0.012 0.000 0.327 115 F C 0.077 176.003 175.800 0.210 0.000 1.103 115 F CA -1.244 56.707 58.000 -0.082 0.000 0.949 115 F CB 0.486 39.286 39.000 -0.333 0.000 1.142 115 F HN 0.004 nan 8.300 nan 0.000 0.457 116 W N 1.141 122.677 121.300 0.393 0.000 2.338 116 W HA -0.140 4.539 4.660 0.032 0.000 0.304 116 W C 0.339 177.005 176.519 0.244 0.000 1.212 116 W CA 1.643 59.197 57.345 0.348 0.000 1.264 116 W CB 0.227 29.908 29.460 0.369 0.000 1.142 116 W HN 0.524 nan 8.180 nan 0.000 0.512 117 D N -2.615 117.976 120.400 0.318 0.000 2.683 117 D HA 0.504 5.118 4.640 -0.043 0.000 0.246 117 D C -0.290 175.758 176.300 -0.420 0.000 1.238 117 D CA 0.006 53.856 54.000 -0.249 0.000 0.759 117 D CB 1.058 41.489 40.800 -0.616 0.000 1.349 117 D HN 0.079 nan 8.370 nan 0.000 0.426 118 G N -0.314 107.853 108.800 -1.056 0.000 2.324 118 G HA2 0.287 4.222 3.960 -0.043 0.000 0.293 118 G HA3 0.287 4.222 3.960 -0.043 0.000 0.293 118 G C -1.358 172.808 174.900 -1.222 0.000 1.297 118 G CA -1.118 43.410 45.100 -0.952 0.000 0.853 118 G HN 0.472 nan 8.290 nan 0.000 0.535 119 R N 0.272 120.440 120.500 -0.552 0.000 2.491 119 R HA 0.447 4.761 4.340 -0.043 0.000 0.283 119 R C 1.538 177.615 176.300 -0.373 0.000 1.072 119 R CA 0.348 56.261 56.100 -0.312 0.000 1.048 119 R CB 1.272 31.510 30.300 -0.103 0.000 0.983 119 R HN 0.790 nan 8.270 nan 0.000 0.450 120 A N 4.358 126.991 122.820 -0.312 0.000 1.978 120 A HA -0.252 4.042 4.320 -0.043 0.000 0.220 120 A C 1.980 179.415 177.584 -0.248 0.000 1.170 120 A CA 1.860 53.715 52.037 -0.304 0.000 0.636 120 A CB -0.281 18.592 19.000 -0.212 0.000 0.810 120 A HN 0.816 nan 8.150 nan 0.000 0.448 121 K N -0.715 119.575 120.400 -0.183 0.000 2.062 121 K HA -0.144 4.150 4.320 -0.043 0.000 0.205 121 K C 1.080 177.574 176.600 -0.176 0.000 1.051 121 K CA 1.400 57.597 56.287 -0.151 0.000 0.941 121 K CB -0.470 31.969 32.500 -0.102 0.000 0.719 121 K HN 0.214 nan 8.250 nan 0.000 0.440 122 D N 1.852 122.132 120.400 -0.199 0.000 2.106 122 D HA -0.170 4.445 4.640 -0.043 0.000 0.191 122 D C 2.126 178.235 176.300 -0.318 0.000 0.997 122 D CA 1.311 55.170 54.000 -0.234 0.000 0.834 122 D CB -0.329 40.328 40.800 -0.237 0.000 0.956 122 D HN 0.219 nan 8.370 nan 0.000 0.448 123 L N 0.479 121.465 121.223 -0.396 0.000 2.131 123 L HA -0.113 4.201 4.340 -0.043 0.000 0.210 123 L C 2.479 179.158 176.870 -0.318 0.000 1.092 123 L CA 0.881 55.429 54.840 -0.487 0.000 0.759 123 L CB -0.389 41.245 42.059 -0.709 0.000 0.903 123 L HN -0.014 nan 8.230 nan 0.000 0.435 124 A N 0.986 123.664 122.820 -0.237 0.000 1.969 124 A HA -0.188 4.106 4.320 -0.043 0.000 0.218 124 A C 1.974 179.492 177.584 -0.111 0.000 1.169 124 A CA 1.669 53.623 52.037 -0.138 0.000 0.635 124 A CB -0.287 18.645 19.000 -0.113 0.000 0.810 124 A HN 0.633 nan 8.150 nan 0.000 0.445 125 E N -0.727 119.391 120.200 -0.136 0.000 2.498 125 E HA 0.197 4.521 4.350 -0.043 0.000 0.203 125 E C 0.733 177.264 176.600 -0.115 0.000 1.013 125 E CA -0.377 55.962 56.400 -0.101 0.000 0.927 125 E CB -0.219 29.431 29.700 -0.084 0.000 1.012 125 E HN 0.610 nan 8.360 nan 0.000 0.482 126 Q N 1.437 121.123 119.800 -0.190 0.000 2.364 126 Q HA 0.308 4.623 4.340 -0.043 0.000 0.267 126 Q C -0.466 175.467 176.000 -0.112 0.000 0.999 126 Q CA -0.163 55.487 55.803 -0.255 0.000 0.886 126 Q CB 0.843 29.208 28.738 -0.622 0.000 1.243 126 Q HN 0.389 nan 8.270 nan 0.000 0.415 127 A N 4.254 127.042 122.820 -0.052 0.000 2.425 127 A HA 0.214 4.508 4.320 -0.043 0.000 0.249 127 A C -0.486 177.178 177.584 0.132 0.000 1.084 127 A CA -0.271 51.791 52.037 0.042 0.000 0.781 127 A CB 0.422 19.459 19.000 0.061 0.000 1.019 127 A HN 0.624 nan 8.150 nan 0.000 0.490 128 K N 0.376 120.846 120.400 0.116 0.000 2.098 128 K HA 0.602 4.896 4.320 -0.043 0.000 0.261 128 K C 0.143 176.810 176.600 0.112 0.000 0.987 128 K CA 0.369 56.709 56.287 0.089 0.000 0.916 128 K CB 1.485 33.985 32.500 0.000 0.000 1.039 128 K HN 1.401 nan 8.250 nan 0.000 0.455 129 G N 3.038 111.917 108.800 0.131 0.000 2.496 129 G HA2 0.043 3.977 3.960 -0.043 0.000 0.220 129 G HA3 0.043 3.977 3.960 -0.043 0.000 0.220 129 G C -2.482 172.609 174.900 0.318 0.000 3.253 129 G CA -0.711 44.491 45.100 0.170 0.000 0.843 129 G HN 0.266 nan 8.290 nan 0.000 0.512 130 P HA -0.044 nan 4.420 nan 0.000 0.216 130 P C 2.209 179.725 177.300 0.360 0.000 1.153 130 P CA 0.969 64.295 63.100 0.377 0.000 0.848 130 P CB 0.419 32.215 31.700 0.160 0.000 0.787 131 V N -0.540 119.485 119.914 0.184 0.000 2.332 131 V HA -0.286 3.808 4.120 -0.043 0.000 0.248 131 V C 2.338 178.475 176.094 0.071 0.000 1.055 131 V CA 1.984 64.334 62.300 0.084 0.000 1.038 131 V CB -1.287 30.511 31.823 -0.041 0.000 0.651 131 V HN 0.108 nan 8.190 nan 0.000 0.450 132 Q N -0.056 119.808 119.800 0.107 0.000 2.137 132 Q HA 0.082 4.396 4.340 -0.043 0.000 0.198 132 Q C 2.293 178.488 176.000 0.326 0.000 0.960 132 Q CA 1.504 57.447 55.803 0.232 0.000 0.847 132 Q CB -0.602 28.312 28.738 0.293 0.000 0.915 132 Q HN 0.636 nan 8.270 nan 0.000 0.448 133 A N -0.207 122.809 122.820 0.325 0.000 1.969 133 A HA -0.173 4.121 4.320 -0.043 0.000 0.218 133 A C 2.187 179.840 177.584 0.114 0.000 1.169 133 A CA 1.707 53.909 52.037 0.276 0.000 0.635 133 A CB -0.679 18.548 19.000 0.380 0.000 0.810 133 A HN 0.313 nan 8.150 nan 0.000 0.445 134 S N -0.693 115.048 115.700 0.068 0.000 2.335 134 S HA -0.092 4.352 4.470 -0.043 0.000 0.217 134 S C 1.871 176.442 174.600 -0.047 0.000 1.032 134 S CA 1.480 59.561 58.200 -0.199 0.000 0.985 134 S CB -0.418 62.570 63.200 -0.354 0.000 0.896 134 S HN 0.283 nan 8.310 nan 0.000 0.445 135 V N 2.418 122.378 119.914 0.078 0.000 2.626 135 V HA -0.045 4.050 4.120 -0.043 0.000 0.252 135 V C 2.292 178.487 176.094 0.168 0.000 1.067 135 V CA 1.565 63.964 62.300 0.166 0.000 1.081 135 V CB -0.646 31.387 31.823 0.350 0.000 0.686 135 V HN 0.510 nan 8.190 nan 0.000 0.468 136 E N -0.493 119.819 120.200 0.186 0.000 2.358 136 E HA -0.118 4.206 4.350 -0.043 0.000 0.195 136 E C 1.992 178.606 176.600 0.023 0.000 1.010 136 E CA 0.826 57.261 56.400 0.059 0.000 0.856 136 E CB -0.009 29.730 29.700 0.065 0.000 0.795 136 E HN 0.617 nan 8.360 nan 0.000 0.504 137 M N 0.781 120.391 119.600 0.017 0.000 2.193 137 M HA -0.038 4.416 4.480 -0.043 0.000 0.265 137 M C 1.115 177.401 176.300 -0.024 0.000 1.071 137 M CA 1.224 56.512 55.300 -0.020 0.000 1.140 137 M CB 0.365 32.929 32.600 -0.061 0.000 1.369 137 M HN -0.114 nan 8.290 nan 0.000 0.423 138 N N 0.704 119.392 118.700 -0.019 0.000 2.280 138 N HA 0.113 4.827 4.740 -0.043 0.000 0.192 138 N C -0.268 175.246 175.510 0.006 0.000 1.109 138 N CA 0.203 53.244 53.050 -0.015 0.000 0.855 138 N CB 0.292 38.764 38.487 -0.026 0.000 0.974 138 N HN 0.370 nan 8.380 nan 0.000 0.482 139 N N -0.899 117.807 118.700 0.010 0.000 3.449 139 N HA 0.170 4.884 4.740 -0.043 0.000 0.312 139 N C -1.619 173.874 175.510 -0.028 0.000 1.557 139 N CA -0.166 52.888 53.050 0.008 0.000 0.864 139 N CB 0.911 39.424 38.487 0.043 0.000 1.799 139 N HN -0.012 nan 8.380 nan 0.000 0.554 140 T N -1.446 113.075 114.554 -0.056 0.000 2.863 140 T HA 0.574 4.898 4.350 -0.043 0.000 0.285 140 T C -2.269 172.310 174.700 -0.201 0.000 1.009 140 T CA -1.598 60.424 62.100 -0.130 0.000 0.989 140 T CB 2.405 71.210 68.868 -0.105 0.000 1.004 140 T HN 0.183 nan 8.240 nan 0.000 0.455 141 P HA -0.112 nan 4.420 nan 0.000 0.216 141 P C 1.446 178.589 177.300 -0.262 0.000 1.150 141 P CA 1.081 63.809 63.100 -0.620 0.000 0.837 141 P CB 0.045 30.984 31.700 -1.268 0.000 0.786 142 D N -0.626 119.656 120.400 -0.197 0.000 2.182 142 D HA -0.223 4.391 4.640 -0.043 0.000 0.201 142 D C 1.594 177.856 176.300 -0.062 0.000 0.986 142 D CA 1.173 55.108 54.000 -0.109 0.000 0.847 142 D CB -0.686 40.059 40.800 -0.092 0.000 0.942 142 D HN 0.185 nan 8.370 nan 0.000 0.467 143 Q N 0.292 120.060 119.800 -0.054 0.000 2.187 143 Q HA 0.012 4.326 4.340 -0.043 0.000 0.199 143 Q C 2.676 178.689 176.000 0.021 0.000 0.957 143 Q CA 0.344 56.141 55.803 -0.009 0.000 0.857 143 Q CB 0.146 28.882 28.738 -0.003 0.000 0.929 143 Q HN 0.313 nan 8.270 nan 0.000 0.453 144 V N 0.059 119.987 119.914 0.024 0.000 2.379 144 V HA -0.153 3.941 4.120 -0.043 0.000 0.245 144 V C 2.378 178.492 176.094 0.033 0.000 1.044 144 V CA 1.062 63.402 62.300 0.067 0.000 1.036 144 V CB -0.423 31.501 31.823 0.168 0.000 0.664 144 V HN 0.062 nan 8.190 nan 0.000 0.453 145 V N 0.157 120.079 119.914 0.013 0.000 2.427 145 V HA -0.246 3.848 4.120 -0.043 0.000 0.248 145 V C 2.450 178.517 176.094 -0.046 0.000 1.051 145 V CA 2.191 64.468 62.300 -0.039 0.000 1.048 145 V CB -0.606 31.192 31.823 -0.042 0.000 0.666 145 V HN 0.569 nan 8.190 nan 0.000 0.456 146 K N -0.142 120.246 120.400 -0.020 0.000 2.103 146 K HA -0.214 4.080 4.320 -0.043 0.000 0.207 146 K C 2.114 178.726 176.600 0.019 0.000 1.048 146 K CA 2.070 58.355 56.287 -0.003 0.000 0.930 146 K CB -0.277 32.225 32.500 0.004 0.000 0.716 146 K HN 0.505 nan 8.250 nan 0.000 0.444 147 T N 2.059 116.633 114.554 0.033 0.000 2.674 147 T HA -0.128 4.196 4.350 -0.043 0.000 0.265 147 T C 1.845 176.586 174.700 0.069 0.000 1.039 147 T CA 1.634 63.771 62.100 0.061 0.000 1.150 147 T CB -0.203 68.703 68.868 0.063 0.000 0.864 147 T HN 0.173 nan 8.240 nan 0.000 0.427 148 L N 0.846 122.071 121.223 0.003 0.000 2.046 148 L HA -0.111 4.203 4.340 -0.043 0.000 0.208 148 L C 2.346 179.245 176.870 0.049 0.000 1.077 148 L CA 1.488 56.321 54.840 -0.011 0.000 0.747 148 L CB -0.790 41.147 42.059 -0.204 0.000 0.896 148 L HN 0.308 nan 8.230 nan 0.000 0.432 149 N N -0.317 118.375 118.700 -0.013 0.000 2.289 149 N HA -0.152 4.562 4.740 -0.043 0.000 0.184 149 N C 1.798 177.336 175.510 0.046 0.000 1.016 149 N CA 1.193 54.245 53.050 0.004 0.000 0.872 149 N CB -0.012 38.460 38.487 -0.026 0.000 0.973 149 N HN 0.332 nan 8.380 nan 0.000 0.433 150 S N -0.030 115.706 115.700 0.061 0.000 2.607 150 S HA 0.105 4.549 4.470 -0.043 0.000 0.224 150 S C 0.469 175.121 174.600 0.087 0.000 0.969 150 S CA 0.123 58.363 58.200 0.066 0.000 0.927 150 S CB -0.213 63.026 63.200 0.065 0.000 0.772 150 S HN 0.150 nan 8.310 nan 0.000 0.533 151 I N 1.690 122.336 120.570 0.128 0.000 2.420 151 I HA 0.341 4.485 4.170 -0.043 0.000 0.282 151 I C -2.147 174.041 176.117 0.118 0.000 1.019 151 I CA -2.521 58.855 61.300 0.127 0.000 1.130 151 I CB 2.212 40.325 38.000 0.188 0.000 1.262 151 I HN -0.121 nan 8.210 nan 0.000 0.454 152 P HA -0.171 nan 4.420 nan 0.000 0.216 152 P C 0.797 178.139 177.300 0.071 0.000 1.150 152 P CA 1.365 64.505 63.100 0.066 0.000 0.843 152 P CB 0.245 31.968 31.700 0.039 0.000 0.787 153 D N -2.044 118.369 120.400 0.021 0.000 2.117 153 D HA -0.175 4.439 4.640 -0.043 0.000 0.197 153 D C 1.854 178.189 176.300 0.058 0.000 0.987 153 D CA 1.258 55.249 54.000 -0.016 0.000 0.829 153 D CB -0.908 39.816 40.800 -0.127 0.000 0.961 153 D HN 0.201 nan 8.370 nan 0.000 0.460 154 Y N 0.893 121.273 120.300 0.133 0.000 2.242 154 Y HA -0.125 4.399 4.550 -0.044 0.000 0.291 154 Y C 2.503 178.629 175.900 0.377 0.000 1.137 154 Y CA 0.131 58.378 58.100 0.246 0.000 1.181 154 Y CB -0.697 37.925 38.460 0.270 0.000 0.989 154 Y HN -0.165 nan 8.280 nan 0.000 0.527 155 V N -0.306 119.848 119.914 0.400 0.000 2.287 155 V HA -0.353 3.741 4.120 -0.043 0.000 0.248 155 V C 2.554 178.811 176.094 0.271 0.000 1.053 155 V CA 1.788 64.257 62.300 0.282 0.000 1.027 155 V CB -1.466 30.448 31.823 0.151 0.000 0.646 155 V HN 0.427 nan 8.190 nan 0.000 0.447 156 A N -0.200 122.737 122.820 0.195 0.000 1.883 156 A HA -0.200 4.094 4.320 -0.043 0.000 0.217 156 A C 2.229 179.905 177.584 0.153 0.000 1.186 156 A CA 2.064 54.184 52.037 0.138 0.000 0.624 156 A CB -0.636 18.414 19.000 0.083 0.000 0.822 156 A HN 0.495 nan 8.150 nan 0.000 0.444 157 L N -2.168 119.159 121.223 0.173 0.000 2.012 157 L HA -0.208 4.106 4.340 -0.043 0.000 0.210 157 L C 2.519 179.454 176.870 0.110 0.000 1.073 157 L CA 1.628 56.530 54.840 0.104 0.000 0.748 157 L CB -0.590 41.519 42.059 0.083 0.000 0.891 157 L HN 0.400 nan 8.230 nan 0.000 0.431 158 F N 0.231 120.296 119.950 0.191 0.000 2.134 158 F HA -0.226 4.275 4.527 -0.044 0.000 0.299 158 F C 2.505 178.456 175.800 0.251 0.000 1.097 158 F CA 1.438 59.611 58.000 0.287 0.000 1.264 158 F CB -0.327 38.820 39.000 0.244 0.000 1.001 158 F HN -0.073 nan 8.300 nan 0.000 0.479 159 K N 0.303 120.910 120.400 0.344 0.000 2.074 159 K HA -0.222 4.073 4.320 -0.043 0.000 0.209 159 K C 1.923 178.594 176.600 0.119 0.000 1.048 159 K CA 1.751 58.161 56.287 0.206 0.000 0.926 159 K CB -0.249 32.342 32.500 0.151 0.000 0.713 159 K HN 0.253 nan 8.250 nan 0.000 0.444 160 K N 0.125 120.565 120.400 0.066 0.000 2.155 160 K HA -0.042 4.252 4.320 -0.043 0.000 0.203 160 K C 2.097 178.641 176.600 -0.093 0.000 1.052 160 K CA 1.107 57.390 56.287 -0.007 0.000 0.948 160 K CB 0.011 32.499 32.500 -0.019 0.000 0.728 160 K HN 0.120 nan 8.250 nan 0.000 0.448 161 A N 0.447 123.158 122.820 -0.181 0.000 2.072 161 A HA 0.054 4.348 4.320 -0.043 0.000 0.216 161 A C 0.381 177.472 177.584 -0.822 0.000 1.156 161 A CA 0.628 52.354 52.037 -0.518 0.000 0.701 161 A CB 0.101 18.683 19.000 -0.696 0.000 0.816 161 A HN 0.177 nan 8.150 nan 0.000 0.458 162 F N -0.840 119.144 119.950 0.056 0.000 2.660 162 F HA 0.354 4.853 4.527 -0.046 0.000 0.352 162 F C -2.095 173.744 175.800 0.066 0.000 1.257 162 F CA -2.120 55.923 58.000 0.072 0.000 1.200 162 F CB 1.339 40.412 39.000 0.121 0.000 1.473 162 F HN -0.001 nan 8.300 nan 0.000 0.561 163 P HA -0.072 nan 4.420 nan 0.000 0.218 163 P C 1.794 179.151 177.300 0.096 0.000 1.149 163 P CA 1.176 64.326 63.100 0.083 0.000 0.817 163 P CB 0.333 32.054 31.700 0.035 0.000 0.785 164 G N -0.481 108.383 108.800 0.107 0.000 2.712 164 G HA2 -0.075 3.859 3.960 -0.043 0.000 0.212 164 G HA3 -0.075 3.859 3.960 -0.043 0.000 0.212 164 G C 0.321 175.270 174.900 0.082 0.000 1.142 164 G CA -0.035 45.113 45.100 0.082 0.000 0.789 164 G HN 0.308 nan 8.290 nan 0.000 0.535 165 E N 0.791 121.056 120.200 0.108 0.000 2.229 165 E HA 0.236 4.560 4.350 -0.043 0.000 0.283 165 E C 0.389 177.031 176.600 0.071 0.000 1.030 165 E CA -0.543 55.909 56.400 0.086 0.000 0.836 165 E CB 1.338 31.096 29.700 0.097 0.000 1.068 165 E HN 0.029 nan 8.360 nan 0.000 0.401 166 K N 0.906 121.335 120.400 0.047 0.000 2.103 166 K HA -0.156 4.138 4.320 -0.043 0.000 0.207 166 K C 0.504 177.123 176.600 0.031 0.000 1.048 166 K CA 1.195 57.504 56.287 0.036 0.000 0.930 166 K CB 0.021 32.536 32.500 0.024 0.000 0.716 166 K HN 0.317 nan 8.250 nan 0.000 0.444 167 D N -0.426 119.988 120.400 0.022 0.000 2.375 167 D HA 0.182 4.796 4.640 -0.043 0.000 0.259 167 D C -2.185 174.113 176.300 -0.005 0.000 1.235 167 D CA -2.379 51.624 54.000 0.005 0.000 0.924 167 D CB 1.299 42.088 40.800 -0.018 0.000 1.143 167 D HN -0.144 nan 8.370 nan 0.000 0.529 168 P HA 0.019 nan 4.420 nan 0.000 0.236 168 P C 0.270 177.514 177.300 -0.094 0.000 1.177 168 P CA 0.061 63.202 63.100 0.068 0.000 0.773 168 P CB 0.339 32.214 31.700 0.291 0.000 0.878 169 V N 1.904 121.665 119.914 -0.254 0.000 2.276 169 V HA 0.188 4.282 4.120 -0.043 0.000 0.249 169 V C 0.827 176.689 176.094 -0.387 0.000 1.160 169 V CA 0.239 62.166 62.300 -0.622 0.000 1.042 169 V CB -0.786 30.689 31.823 -0.580 0.000 1.224 169 V HN 0.262 nan 8.190 nan 0.000 0.496 170 T N -0.115 114.247 114.554 -0.320 0.000 2.901 170 T HA 0.497 4.821 4.350 -0.043 0.000 0.293 170 T C 0.471 175.151 174.700 -0.032 0.000 1.084 170 T CA -0.568 61.455 62.100 -0.129 0.000 1.008 170 T CB 1.692 70.506 68.868 -0.089 0.000 1.170 170 T HN 0.083 nan 8.240 nan 0.000 0.509 171 F N 1.089 120.976 119.950 -0.105 0.000 2.171 171 F HA 0.032 4.535 4.527 -0.040 0.000 0.300 171 F C 1.682 177.466 175.800 -0.027 0.000 1.090 171 F CA 1.568 59.536 58.000 -0.054 0.000 1.293 171 F CB -0.317 38.661 39.000 -0.036 0.000 1.013 171 F HN 0.608 nan 8.300 nan 0.000 0.486 172 D N -0.423 119.980 120.400 0.006 0.000 2.194 172 D HA -0.113 4.501 4.640 -0.043 0.000 0.204 172 D C 1.852 178.070 176.300 -0.137 0.000 0.964 172 D CA 0.695 54.647 54.000 -0.081 0.000 0.846 172 D CB -0.418 40.377 40.800 -0.009 0.000 0.962 172 D HN 0.244 nan 8.370 nan 0.000 0.490 173 N N 0.432 119.012 118.700 -0.199 0.000 2.244 173 N HA -0.096 4.618 4.740 -0.043 0.000 0.183 173 N C 1.728 177.215 175.510 -0.039 0.000 1.016 173 N CA 0.362 53.177 53.050 -0.392 0.000 0.866 173 N CB -0.273 37.745 38.487 -0.783 0.000 0.980 173 N HN 0.248 nan 8.380 nan 0.000 0.430 174 M N 0.277 119.927 119.600 0.082 0.000 2.159 174 M HA -0.080 4.374 4.480 -0.043 0.000 0.263 174 M C 1.740 178.023 176.300 -0.028 0.000 1.063 174 M CA 1.298 56.678 55.300 0.133 0.000 1.110 174 M CB 0.004 32.626 32.600 0.037 0.000 1.374 174 M HN 0.156 nan 8.290 nan 0.000 0.411 175 A N 0.452 123.182 122.820 -0.150 0.000 1.929 175 A HA -0.141 4.153 4.320 -0.043 0.000 0.216 175 A C 2.044 179.624 177.584 -0.008 0.000 1.176 175 A CA 1.458 53.422 52.037 -0.122 0.000 0.628 175 A CB -0.443 18.443 19.000 -0.190 0.000 0.816 175 A HN 0.526 nan 8.150 nan 0.000 0.444 176 K N -0.155 120.264 120.400 0.031 0.000 2.026 176 K HA -0.065 4.229 4.320 -0.043 0.000 0.208 176 K C 2.374 179.076 176.600 0.169 0.000 1.048 176 K CA 1.088 57.444 56.287 0.116 0.000 0.929 176 K CB -0.367 32.255 32.500 0.203 0.000 0.713 176 K HN 0.418 nan 8.250 nan 0.000 0.439 177 A N 1.963 124.929 122.820 0.243 0.000 1.873 177 A HA -0.203 4.091 4.320 -0.043 0.000 0.218 177 A C 2.161 179.812 177.584 0.111 0.000 1.193 177 A CA 1.530 53.657 52.037 0.150 0.000 0.629 177 A CB -0.779 18.267 19.000 0.076 0.000 0.826 177 A HN 0.200 nan 8.150 nan 0.000 0.447 178 I N -0.563 120.076 120.570 0.114 0.000 2.194 178 I HA -0.303 3.841 4.170 -0.043 0.000 0.246 178 I C 2.504 178.708 176.117 0.145 0.000 1.093 178 I CA 1.920 63.322 61.300 0.171 0.000 1.355 178 I CB -0.499 37.587 38.000 0.145 0.000 1.046 178 I HN 0.475 nan 8.210 nan 0.000 0.413 179 E N 0.006 120.247 120.200 0.069 0.000 2.152 179 E HA -0.142 4.182 4.350 -0.043 0.000 0.192 179 E C 2.301 178.884 176.600 -0.027 0.000 0.983 179 E CA 0.796 57.198 56.400 0.004 0.000 0.818 179 E CB 0.106 29.801 29.700 -0.008 0.000 0.758 179 E HN 0.283 nan 8.360 nan 0.000 0.467 180 V N 0.895 120.819 119.914 0.017 0.000 2.427 180 V HA -0.222 3.872 4.120 -0.043 0.000 0.248 180 V C 1.877 177.971 176.094 0.001 0.000 1.051 180 V CA 1.470 63.766 62.300 -0.007 0.000 1.048 180 V CB -0.404 31.421 31.823 0.003 0.000 0.666 180 V HN 0.268 nan 8.190 nan 0.000 0.456 181 F N 1.638 121.538 119.950 -0.083 0.000 2.069 181 F HA -0.236 4.274 4.527 -0.029 0.000 0.298 181 F C 2.367 178.063 175.800 -0.173 0.000 1.113 181 F CA 2.286 60.216 58.000 -0.117 0.000 1.214 181 F CB -0.412 38.527 39.000 -0.101 0.000 0.978 181 F HN 0.227 nan 8.300 nan 0.000 0.474 182 E N -0.028 119.890 120.200 -0.469 0.000 2.219 182 E HA -0.221 4.103 4.350 -0.043 0.000 0.198 182 E C 2.163 178.490 176.600 -0.454 0.000 0.998 182 E CA 0.923 57.000 56.400 -0.537 0.000 0.818 182 E CB -0.385 29.146 29.700 -0.283 0.000 0.741 182 E HN 0.533 nan 8.360 nan 0.000 0.477 183 A N 0.884 123.498 122.820 -0.344 0.000 2.123 183 A HA -0.085 4.209 4.320 -0.043 0.000 0.214 183 A C 2.295 179.708 177.584 -0.285 0.000 1.152 183 A CA 1.330 53.176 52.037 -0.319 0.000 0.728 183 A CB -0.512 18.346 19.000 -0.236 0.000 0.814 183 A HN 0.348 nan 8.150 nan 0.000 0.464 184 T N -1.764 112.616 114.554 -0.291 0.000 2.995 184 T HA 0.113 4.437 4.350 -0.043 0.000 0.269 184 T C 0.836 175.374 174.700 -0.270 0.000 1.091 184 T CA 0.386 62.347 62.100 -0.232 0.000 1.128 184 T CB -0.534 68.224 68.868 -0.184 0.000 0.891 184 T HN 0.255 nan 8.240 nan 0.000 0.492 185 L N 3.418 124.399 121.223 -0.404 0.000 2.437 185 L HA 0.441 4.755 4.340 -0.043 0.000 0.243 185 L C 0.205 176.958 176.870 -0.195 0.000 1.346 185 L CA -0.480 54.155 54.840 -0.341 0.000 1.233 185 L CB -0.803 40.969 42.059 -0.480 0.000 1.436 185 L HN 0.482 nan 8.230 nan 0.000 0.416 186 I N -1.577 118.929 120.570 -0.106 0.000 2.957 186 I HA 0.641 4.785 4.170 -0.043 0.000 0.310 186 I C 0.058 176.190 176.117 0.024 0.000 1.063 186 I CA -0.572 60.733 61.300 0.009 0.000 1.033 186 I CB 2.577 40.643 38.000 0.110 0.000 1.230 186 I HN 0.122 nan 8.210 nan 0.000 0.447 187 T N 1.106 115.694 114.554 0.056 0.000 3.241 187 T HA 0.511 4.835 4.350 -0.043 0.000 0.387 187 T C -2.466 172.249 174.700 0.025 0.000 1.451 187 T CA -1.546 60.570 62.100 0.027 0.000 1.363 187 T CB 0.408 69.284 68.868 0.015 0.000 1.074 187 T HN 0.552 nan 8.240 nan 0.000 0.598 188 P HA 0.320 nan 4.420 nan 0.000 0.275 188 P C -0.402 176.896 177.300 -0.003 0.000 1.266 188 P CA 0.138 63.242 63.100 0.006 0.000 0.793 188 P CB 0.416 32.120 31.700 0.008 0.000 1.074 189 D N -2.322 118.071 120.400 -0.012 0.000 2.800 189 D HA -0.118 4.497 4.640 -0.043 0.000 0.232 189 D C 0.151 176.449 176.300 -0.004 0.000 1.137 189 D CA 0.995 54.989 54.000 -0.010 0.000 0.718 189 D CB -2.030 38.766 40.800 -0.006 0.000 1.084 189 D HN 0.534 nan 8.370 nan 0.000 0.432 190 S N -1.320 114.378 115.700 -0.003 0.000 2.589 190 S HA 0.346 4.790 4.470 -0.043 0.000 0.265 190 S C -1.271 173.340 174.600 0.019 0.000 1.342 190 S CA -0.987 57.214 58.200 0.002 0.000 1.005 190 S CB 1.472 64.672 63.200 -0.001 0.000 0.909 190 S HN -0.177 nan 8.310 nan 0.000 0.555 191 P HA -0.135 nan 4.420 nan 0.000 0.216 191 P C 1.232 178.600 177.300 0.113 0.000 1.157 191 P CA 1.035 64.166 63.100 0.052 0.000 0.880 191 P CB -0.123 31.596 31.700 0.031 0.000 0.791 192 F N 0.859 120.770 119.950 -0.065 0.000 2.126 192 F HA -0.198 4.301 4.527 -0.047 0.000 0.299 192 F C 1.536 177.361 175.800 0.041 0.000 1.096 192 F CA 1.735 59.711 58.000 -0.039 0.000 1.255 192 F CB -0.771 38.132 39.000 -0.162 0.000 0.997 192 F HN -0.139 nan 8.300 nan 0.000 0.479 193 D N -0.524 119.823 120.400 -0.088 0.000 2.183 193 D HA -0.130 4.484 4.640 -0.043 0.000 0.203 193 D C 2.224 178.449 176.300 -0.126 0.000 0.969 193 D CA 0.806 54.703 54.000 -0.171 0.000 0.842 193 D CB -0.314 40.437 40.800 -0.083 0.000 0.957 193 D HN 0.356 nan 8.370 nan 0.000 0.484 194 Q N -0.524 119.247 119.800 -0.048 0.000 2.172 194 Q HA -0.137 4.177 4.340 -0.043 0.000 0.200 194 Q C 2.002 177.993 176.000 -0.016 0.000 0.964 194 Q CA 0.630 56.417 55.803 -0.026 0.000 0.855 194 Q CB -0.463 28.277 28.738 0.004 0.000 0.918 194 Q HN 0.511 nan 8.270 nan 0.000 0.444 195 Y N 1.292 121.509 120.300 -0.137 0.000 2.200 195 Y HA -0.159 4.364 4.550 -0.044 0.000 0.290 195 Y C 2.040 177.812 175.900 -0.215 0.000 1.137 195 Y CA 1.161 59.177 58.100 -0.140 0.000 1.163 195 Y CB -0.226 38.185 38.460 -0.083 0.000 0.988 195 Y HN -0.021 nan 8.280 nan 0.000 0.518 196 L N 0.250 121.314 121.223 -0.265 0.000 2.079 196 L HA -0.244 4.070 4.340 -0.043 0.000 0.210 196 L C 2.165 178.902 176.870 -0.222 0.000 1.081 196 L CA 1.665 56.323 54.840 -0.303 0.000 0.752 196 L CB -0.457 41.396 42.059 -0.342 0.000 0.896 196 L HN 0.168 nan 8.230 nan 0.000 0.433 197 K N -0.789 119.504 120.400 -0.178 0.000 2.486 197 K HA 0.036 4.330 4.320 -0.043 0.000 0.194 197 K C 1.273 177.795 176.600 -0.130 0.000 1.033 197 K CA 0.639 56.850 56.287 -0.128 0.000 1.004 197 K CB 0.331 32.775 32.500 -0.094 0.000 0.798 197 K HN 0.471 nan 8.250 nan 0.000 0.495 198 G N 0.946 109.637 108.800 -0.182 0.000 2.901 198 G HA2 -0.181 3.753 3.960 -0.043 0.000 0.194 198 G HA3 -0.181 3.753 3.960 -0.043 0.000 0.194 198 G C -0.249 174.549 174.900 -0.169 0.000 1.020 198 G CA -0.636 44.364 45.100 -0.167 0.000 0.787 198 G HN 0.119 nan 8.290 nan 0.000 0.477 199 K N 1.867 122.187 120.400 -0.134 0.000 2.206 199 K HA 0.456 4.750 4.320 -0.043 0.000 0.268 199 K C 1.471 178.056 176.600 -0.024 0.000 1.111 199 K CA -0.355 55.894 56.287 -0.064 0.000 0.955 199 K CB 0.222 32.711 32.500 -0.018 0.000 1.406 199 K HN 0.202 nan 8.250 nan 0.000 0.427 200 K N 1.560 121.933 120.400 -0.045 0.000 2.074 200 K HA -0.180 4.114 4.320 -0.043 0.000 0.209 200 K C 1.057 177.791 176.600 0.224 0.000 1.048 200 K CA 1.560 57.905 56.287 0.097 0.000 0.926 200 K CB 0.118 32.655 32.500 0.061 0.000 0.713 200 K HN 0.391 nan 8.250 nan 0.000 0.444 201 K N 0.055 120.524 120.400 0.114 0.000 2.555 201 K HA 0.027 4.321 4.320 -0.043 0.000 0.193 201 K C 1.607 178.266 176.600 0.098 0.000 1.032 201 K CA 0.310 56.655 56.287 0.098 0.000 1.004 201 K CB 0.207 32.741 32.500 0.056 0.000 0.804 201 K HN 0.150 nan 8.250 nan 0.000 0.496 202 A N 0.903 123.802 122.820 0.131 0.000 2.067 202 A HA -0.037 4.257 4.320 -0.043 0.000 0.219 202 A C 0.949 178.597 177.584 0.106 0.000 1.158 202 A CA 0.739 52.843 52.037 0.112 0.000 0.661 202 A CB -0.062 19.010 19.000 0.119 0.000 0.801 202 A HN 0.168 nan 8.150 nan 0.000 0.452 203 L N 1.388 122.688 121.223 0.129 0.000 2.289 203 L HA 0.285 4.599 4.340 -0.043 0.000 0.285 203 L C -0.195 176.699 176.870 0.040 0.000 1.049 203 L CA -0.951 53.914 54.840 0.040 0.000 0.804 203 L CB 1.354 43.352 42.059 -0.102 0.000 1.195 203 L HN 0.451 nan 8.230 nan 0.000 0.428 204 D N 1.779 122.191 120.400 0.021 0.000 2.414 204 D HA 0.112 4.726 4.640 -0.043 0.000 0.251 204 D C 1.209 177.517 176.300 0.012 0.000 1.252 204 D CA -0.173 53.839 54.000 0.019 0.000 0.999 204 D CB 0.757 41.565 40.800 0.013 0.000 1.093 204 D HN 0.501 nan 8.370 nan 0.000 0.515 205 G N -0.943 107.865 108.800 0.014 0.000 2.402 205 G HA2 -0.293 3.642 3.960 -0.043 0.000 0.216 205 G HA3 -0.293 3.642 3.960 -0.043 0.000 0.216 205 G C 1.323 176.225 174.900 0.004 0.000 1.162 205 G CA 0.668 45.775 45.100 0.011 0.000 0.777 205 G HN 0.545 nan 8.290 nan 0.000 0.539 206 K N 0.028 120.431 120.400 0.004 0.000 2.155 206 K HA -0.034 4.260 4.320 -0.043 0.000 0.203 206 K C 2.592 179.195 176.600 0.005 0.000 1.052 206 K CA 0.917 57.207 56.287 0.004 0.000 0.948 206 K CB -0.108 32.394 32.500 0.004 0.000 0.728 206 K HN 0.371 nan 8.250 nan 0.000 0.448 207 Q N -0.389 119.414 119.800 0.005 0.000 2.050 207 Q HA -0.123 4.191 4.340 -0.043 0.000 0.202 207 Q C 1.953 177.948 176.000 -0.009 0.000 0.980 207 Q CA 2.140 57.956 55.803 0.021 0.000 0.840 207 Q CB -0.085 28.657 28.738 0.007 0.000 0.898 207 Q HN 0.305 nan 8.270 nan 0.000 0.424 208 T N 0.947 115.474 114.554 -0.046 0.000 2.720 208 T HA -0.187 4.137 4.350 -0.043 0.000 0.268 208 T C 1.924 176.578 174.700 -0.077 0.000 1.037 208 T CA 1.282 63.331 62.100 -0.085 0.000 1.144 208 T CB -0.347 68.503 68.868 -0.030 0.000 0.864 208 T HN 0.406 nan 8.240 nan 0.000 0.444 209 A N 1.417 124.215 122.820 -0.038 0.000 1.902 209 A HA 0.122 4.416 4.320 -0.043 0.000 0.217 209 A C 2.651 180.208 177.584 -0.045 0.000 1.181 209 A CA 1.814 53.833 52.037 -0.030 0.000 0.623 209 A CB -1.342 17.654 19.000 -0.008 0.000 0.818 209 A HN 0.518 nan 8.150 nan 0.000 0.443 210 G N -0.247 108.533 108.800 -0.033 0.000 2.408 210 G HA2 -0.098 3.836 3.960 -0.043 0.000 0.217 210 G HA3 -0.098 3.836 3.960 -0.043 0.000 0.217 210 G C 1.461 176.238 174.900 -0.204 0.000 1.150 210 G CA 1.125 46.218 45.100 -0.011 0.000 0.776 210 G HN 0.521 nan 8.290 nan 0.000 0.542 211 L N 0.905 121.850 121.223 -0.463 0.000 2.012 211 L HA 0.006 4.320 4.340 -0.043 0.000 0.210 211 L C 2.584 179.236 176.870 -0.363 0.000 1.073 211 L CA 2.623 56.901 54.840 -0.937 0.000 0.748 211 L CB -0.653 40.947 42.059 -0.764 0.000 0.891 211 L HN 0.245 nan 8.230 nan 0.000 0.431 212 K N -0.642 119.654 120.400 -0.174 0.000 2.032 212 K HA -0.198 4.096 4.320 -0.043 0.000 0.209 212 K C 2.099 178.679 176.600 -0.034 0.000 1.048 212 K CA 2.176 58.424 56.287 -0.065 0.000 0.927 212 K CB -0.302 32.178 32.500 -0.033 0.000 0.712 212 K HN 0.447 nan 8.250 nan 0.000 0.441 213 L N -0.054 121.154 121.223 -0.025 0.000 2.083 213 L HA -0.151 4.163 4.340 -0.043 0.000 0.209 213 L C 2.361 179.249 176.870 0.031 0.000 1.083 213 L CA 0.972 55.815 54.840 0.006 0.000 0.752 213 L CB -0.519 41.555 42.059 0.024 0.000 0.899 213 L HN 0.165 nan 8.230 nan 0.000 0.433 214 F N 0.601 120.467 119.950 -0.139 0.000 2.091 214 F HA -0.265 4.234 4.527 -0.048 0.000 0.299 214 F C 2.154 177.925 175.800 -0.048 0.000 1.103 214 F CA 1.618 59.557 58.000 -0.100 0.000 1.228 214 F CB -0.142 38.709 39.000 -0.248 0.000 0.984 214 F HN -0.120 nan 8.300 nan 0.000 0.477 215 L N -0.482 120.774 121.223 0.055 0.000 1.993 215 L HA -0.194 4.120 4.340 -0.043 0.000 0.206 215 L C 2.211 179.050 176.870 -0.052 0.000 1.074 215 L CA 1.639 56.487 54.840 0.012 0.000 0.746 215 L CB -1.030 41.074 42.059 0.075 0.000 0.896 215 L HN 0.036 nan 8.230 nan 0.000 0.435 216 D N 0.106 120.487 120.400 -0.031 0.000 2.178 216 D HA -0.138 4.476 4.640 -0.043 0.000 0.201 216 D C 1.996 178.265 176.300 -0.052 0.000 0.980 216 D CA 1.007 54.986 54.000 -0.035 0.000 0.842 216 D CB -0.120 40.669 40.800 -0.018 0.000 0.948 216 D HN 0.202 nan 8.370 nan 0.000 0.472 217 K N -0.271 120.091 120.400 -0.064 0.000 2.459 217 K HA 0.108 4.402 4.320 -0.043 0.000 0.193 217 K C 1.296 177.820 176.600 -0.126 0.000 1.030 217 K CA 0.613 56.858 56.287 -0.070 0.000 1.026 217 K CB 0.618 33.090 32.500 -0.046 0.000 0.809 217 K HN 0.215 nan 8.250 nan 0.000 0.504 218 G N 1.116 109.805 108.800 -0.185 0.000 2.143 218 G HA2 -0.313 3.621 3.960 -0.043 0.000 0.249 218 G HA3 -0.313 3.621 3.960 -0.043 0.000 0.249 218 G C 1.191 175.876 174.900 -0.358 0.000 0.981 218 G CA 0.310 45.270 45.100 -0.233 0.000 0.665 218 G HN 0.277 nan 8.290 nan 0.000 0.528 219 C N -0.613 118.392 119.300 -0.492 0.000 2.396 219 C HA -0.086 4.348 4.460 -0.043 0.000 0.277 219 C C 2.805 177.391 174.990 -0.673 0.000 1.231 219 C CA 1.422 60.042 59.018 -0.664 0.000 1.775 219 C CB -1.312 25.687 27.740 -1.235 0.000 2.036 219 C HN 0.754 nan 8.230 nan 0.000 0.484 220 V N 1.151 120.642 119.914 -0.705 0.000 3.026 220 V HA -0.127 3.967 4.120 -0.043 0.000 0.265 220 V C 2.394 178.372 176.094 -0.193 0.000 1.121 220 V CA 1.957 64.098 62.300 -0.266 0.000 1.142 220 V CB -0.708 31.053 31.823 -0.104 0.000 0.730 220 V HN 0.544 nan 8.190 nan 0.000 0.503 221 A N -1.459 121.195 122.820 -0.277 0.000 1.897 221 A HA -0.172 4.122 4.320 -0.043 0.000 0.215 221 A C 2.217 179.633 177.584 -0.279 0.000 1.181 221 A CA 2.003 53.895 52.037 -0.243 0.000 0.620 221 A CB -0.827 18.016 19.000 -0.260 0.000 0.821 221 A HN 0.654 nan 8.150 nan 0.000 0.443 222 C N -1.867 117.141 119.300 -0.487 0.000 2.535 222 C HA 0.209 4.643 4.460 -0.043 0.000 0.310 222 C C 1.083 175.788 174.990 -0.475 0.000 1.344 222 C CA -0.181 58.401 59.018 -0.726 0.000 1.831 222 C CB -0.797 26.174 27.740 -1.281 0.000 2.284 222 C HN 0.595 nan 8.230 nan 0.000 0.523 223 H N 0.756 119.789 119.070 -0.062 0.000 2.540 223 H HA 0.401 4.927 4.556 -0.051 0.000 0.264 223 H C 0.619 176.136 175.328 0.314 0.000 1.427 223 H CA 0.238 56.383 56.048 0.162 0.000 1.103 223 H CB -0.258 29.684 29.762 0.301 0.000 1.572 223 H HN 0.493 nan 8.280 nan 0.000 0.511 224 G N -1.131 107.816 108.800 0.244 0.000 2.735 224 G HA2 0.586 4.520 3.960 -0.043 0.000 0.301 224 G HA3 0.586 4.520 3.960 -0.043 0.000 0.301 224 G C 0.138 175.150 174.900 0.186 0.000 1.279 224 G CA -0.287 44.938 45.100 0.209 0.000 1.019 224 G HN 0.585 nan 8.290 nan 0.000 0.497 225 G N -1.425 107.435 108.800 0.100 0.000 2.627 225 G HA2 0.073 4.007 3.960 -0.043 0.000 0.214 225 G HA3 0.073 4.007 3.960 -0.043 0.000 0.214 225 G C 0.759 175.802 174.900 0.238 0.000 1.331 225 G CA 0.238 45.415 45.100 0.127 0.000 0.891 225 G HN 1.615 nan 8.290 nan 0.000 0.539 226 L N 0.150 121.429 121.223 0.092 0.000 2.013 226 L HA 0.001 4.315 4.340 -0.043 0.000 0.212 226 L C 2.154 179.022 176.870 -0.004 0.000 1.073 226 L CA 3.162 57.996 54.840 -0.010 0.000 0.753 226 L CB -0.579 41.383 42.059 -0.162 0.000 0.890 226 L HN 0.600 nan 8.230 nan 0.000 0.432 227 N N -0.839 117.889 118.700 0.048 0.000 2.280 227 N HA 0.110 4.824 4.740 -0.043 0.000 0.192 227 N C -0.122 175.474 175.510 0.144 0.000 1.109 227 N CA 0.045 53.142 53.050 0.078 0.000 0.855 227 N CB 0.073 38.620 38.487 0.100 0.000 0.974 227 N HN 0.188 nan 8.380 nan 0.000 0.482 228 L N -0.660 120.716 121.223 0.255 0.000 3.677 228 L HA -0.206 4.108 4.340 -0.043 0.000 0.464 228 L C 0.749 177.817 176.870 0.329 0.000 1.278 228 L CA 1.040 56.094 54.840 0.357 0.000 0.806 228 L CB -2.212 39.984 42.059 0.228 0.000 1.610 228 L HN 0.324 nan 8.230 nan 0.000 0.867 229 G N -2.549 106.406 108.800 0.258 0.000 2.373 229 G HA2 0.526 4.460 3.960 -0.043 0.000 0.634 229 G HA3 0.526 4.460 3.960 -0.043 0.000 0.634 229 G C 0.611 175.575 174.900 0.107 0.000 1.267 229 G CA -0.018 45.206 45.100 0.207 0.000 1.008 229 G HN 1.620 nan 8.290 nan 0.000 0.497 230 G N -2.772 106.053 108.800 0.042 0.000 2.179 230 G HA2 0.154 4.088 3.960 -0.043 0.000 0.220 230 G HA3 0.154 4.088 3.960 -0.043 0.000 0.220 230 G C 1.215 176.050 174.900 -0.108 0.000 0.990 230 G CA 1.786 46.862 45.100 -0.041 0.000 0.646 230 G HN 2.557 nan 8.290 nan 0.000 0.517 231 T N -3.067 111.430 114.554 -0.095 0.000 2.993 231 T HA 0.570 4.894 4.350 -0.043 0.000 0.260 231 T C 1.034 175.623 174.700 -0.186 0.000 0.939 231 T CA 1.164 63.197 62.100 -0.112 0.000 0.886 231 T CB 1.322 70.173 68.868 -0.027 0.000 1.209 231 T HN 1.592 nan 8.240 nan 0.000 0.518 232 G N 0.029 108.718 108.800 -0.186 0.000 2.519 232 G HA2 0.622 4.556 3.960 -0.043 0.000 0.307 232 G HA3 0.622 4.556 3.960 -0.043 0.000 0.307 232 G C -1.855 172.682 174.900 -0.605 0.000 1.266 232 G CA -0.878 43.998 45.100 -0.374 0.000 0.970 232 G HN 0.226 nan 8.290 nan 0.000 0.481 233 Y N -0.066 119.909 120.300 -0.541 0.000 2.342 233 Y HA 0.673 5.199 4.550 -0.040 0.000 0.334 233 Y C -0.343 175.116 175.900 -0.735 0.000 1.067 233 Y CA -0.432 57.447 58.100 -0.369 0.000 1.128 233 Y CB 1.804 40.135 38.460 -0.216 0.000 1.200 233 Y HN 0.357 nan 8.280 nan 0.000 0.464 234 F N 2.840 122.959 119.950 0.282 0.000 2.576 234 F HA 0.424 4.920 4.527 -0.051 0.000 0.313 234 F C -2.226 173.682 175.800 0.180 0.000 1.078 234 F CA -2.844 55.293 58.000 0.228 0.000 0.921 234 F CB 1.916 41.118 39.000 0.336 0.000 1.232 234 F HN 0.276 nan 8.300 nan 0.000 0.459 235 P HA 0.123 nan 4.420 nan 0.000 0.228 235 P C -1.149 175.927 177.300 -0.373 0.000 1.748 235 P CA 0.418 63.416 63.100 -0.170 0.000 0.909 235 P CB -0.701 30.797 31.700 -0.337 0.000 1.882 236 F N -0.085 120.115 119.950 0.417 0.000 2.574 236 F HA 0.644 5.143 4.527 -0.047 0.000 0.313 236 F C 0.653 176.425 175.800 -0.048 0.000 1.130 236 F CA -0.714 57.431 58.000 0.243 0.000 0.936 236 F CB 2.277 41.481 39.000 0.341 0.000 1.219 236 F HN -0.070 nan 8.300 nan 0.000 0.445 237 G N 1.212 109.913 108.800 -0.164 0.000 2.612 237 G HA2 0.602 4.536 3.960 -0.043 0.000 0.298 237 G HA3 0.602 4.536 3.960 -0.043 0.000 0.298 237 G C -1.779 172.927 174.900 -0.323 0.000 1.336 237 G CA -0.907 43.694 45.100 -0.833 0.000 0.953 237 G HN 0.443 nan 8.290 nan 0.000 0.482 238 V N 0.904 120.635 119.914 -0.306 0.000 2.530 238 V HA 0.485 4.579 4.120 -0.043 0.000 0.282 238 V C 0.487 176.546 176.094 -0.059 0.000 1.048 238 V CA -0.201 61.933 62.300 -0.277 0.000 0.997 238 V CB 0.930 32.327 31.823 -0.709 0.000 0.987 238 V HN 0.757 nan 8.190 nan 0.000 0.477 239 V N 1.970 121.890 119.914 0.010 0.000 2.914 239 V HA 0.616 4.710 4.120 -0.043 0.000 0.314 239 V C -0.373 175.834 176.094 0.189 0.000 1.084 239 V CA -1.041 61.318 62.300 0.098 0.000 0.963 239 V CB 1.953 33.816 31.823 0.066 0.000 1.025 239 V HN 0.821 nan 8.190 nan 0.000 0.432 240 E N 2.282 122.604 120.200 0.203 0.000 2.152 240 E HA 0.295 4.619 4.350 -0.043 0.000 0.285 240 E C -0.393 176.213 176.600 0.010 0.000 1.043 240 E CA -0.603 55.884 56.400 0.146 0.000 0.839 240 E CB 0.742 30.545 29.700 0.170 0.000 1.069 240 E HN 0.682 nan 8.360 nan 0.000 0.399 241 K N 5.687 126.045 120.400 -0.070 0.000 2.382 241 K HA 0.095 4.389 4.320 -0.043 0.000 0.275 241 K C -1.586 174.976 176.600 -0.063 0.000 1.009 241 K CA -1.217 55.034 56.287 -0.060 0.000 0.970 241 K CB 0.547 32.999 32.500 -0.081 0.000 0.934 241 K HN 0.442 nan 8.250 nan 0.000 0.479 242 P HA -0.162 nan 4.420 nan 0.000 0.205 242 P C 0.086 177.366 177.300 -0.032 0.000 1.203 242 P CA 0.981 64.066 63.100 -0.025 0.000 0.926 242 P CB 0.025 31.716 31.700 -0.014 0.000 0.767 243 A N 0.377 123.179 122.820 -0.030 0.000 2.354 243 A HA 0.500 4.794 4.320 -0.043 0.000 0.269 243 A C -0.250 177.313 177.584 -0.036 0.000 1.109 243 A CA 0.351 52.371 52.037 -0.027 0.000 0.800 243 A CB -0.467 18.521 19.000 -0.020 0.000 1.045 243 A HN 0.554 nan 8.150 nan 0.000 0.489 244 E N 0.441 120.623 120.200 -0.030 0.000 7.245 244 E HA -0.132 4.192 4.350 -0.043 0.000 0.496 244 E C -1.181 175.399 176.600 -0.034 0.000 0.655 244 E CA 0.403 56.784 56.400 -0.032 0.000 2.065 244 E CB -1.126 28.551 29.700 -0.038 0.000 0.908 244 E HN 0.360 nan 8.360 nan 0.000 0.262 245 N N 1.679 120.363 118.700 -0.026 0.000 2.282 245 N HA 0.249 4.963 4.740 -0.043 0.000 0.240 245 N C -0.500 174.996 175.510 -0.022 0.000 1.182 245 N CA -0.144 52.892 53.050 -0.023 0.000 0.874 245 N CB 0.491 38.970 38.487 -0.014 0.000 1.126 245 N HN 0.516 nan 8.380 nan 0.000 0.516 246 I N 1.767 122.321 120.570 -0.027 0.000 2.966 246 I HA 0.374 4.518 4.170 -0.043 0.000 0.323 246 I C -0.485 175.618 176.117 -0.023 0.000 1.253 246 I CA 0.078 61.365 61.300 -0.021 0.000 1.089 246 I CB -0.974 37.014 38.000 -0.020 0.000 1.812 246 I HN -0.022 nan 8.210 nan 0.000 0.534 247 L N 1.485 122.695 121.223 -0.022 0.000 2.866 247 L HA 0.366 4.680 4.340 -0.043 0.000 0.262 247 L C -2.710 174.157 176.870 -0.005 0.000 0.986 247 L CA -1.522 53.309 54.840 -0.016 0.000 0.925 247 L CB 2.169 44.211 42.059 -0.027 0.000 1.484 247 L HN -0.054 nan 8.230 nan 0.000 0.414 248 P HA 0.199 nan 4.420 nan 0.000 0.268 248 P C -0.600 176.727 177.300 0.045 0.000 1.205 248 P CA -0.261 62.853 63.100 0.023 0.000 0.771 248 P CB 0.421 32.139 31.700 0.030 0.000 0.858 249 L N 2.102 123.354 121.223 0.049 0.000 2.615 249 L HA 0.028 4.342 4.340 -0.043 0.000 0.284 249 L C 1.710 178.687 176.870 0.178 0.000 1.237 249 L CA 1.187 56.086 54.840 0.099 0.000 0.905 249 L CB -0.878 41.224 42.059 0.072 0.000 1.149 249 L HN 0.883 nan 8.230 nan 0.000 0.499 250 G N 2.309 111.310 108.800 0.335 0.000 2.179 250 G HA2 -0.300 3.634 3.960 -0.043 0.000 0.260 250 G HA3 -0.300 3.634 3.960 -0.043 0.000 0.260 250 G C 0.059 175.227 174.900 0.446 0.000 0.977 250 G CA 0.247 45.648 45.100 0.502 0.000 0.641 250 G HN 0.737 nan 8.290 nan 0.000 0.533 251 D N 0.256 120.828 120.400 0.287 0.000 2.382 251 D HA 0.478 5.092 4.640 -0.043 0.000 0.245 251 D C 1.852 178.304 176.300 0.253 0.000 1.120 251 D CA 0.301 54.425 54.000 0.207 0.000 0.890 251 D CB 0.613 41.467 40.800 0.090 0.000 1.201 251 D HN 0.387 nan 8.370 nan 0.000 0.433 252 K N 2.373 122.923 120.400 0.249 0.000 2.059 252 K HA -0.184 4.110 4.320 -0.043 0.000 0.212 252 K C 1.970 178.631 176.600 0.103 0.000 1.050 252 K CA 1.705 58.136 56.287 0.240 0.000 0.927 252 K CB -0.903 31.696 32.500 0.165 0.000 0.714 252 K HN 0.433 nan 8.250 nan 0.000 0.447 253 G N 0.725 109.545 108.800 0.033 0.000 2.681 253 G HA2 -0.361 3.573 3.960 -0.043 0.000 0.224 253 G HA3 -0.361 3.573 3.960 -0.043 0.000 0.224 253 G C 1.562 176.388 174.900 -0.124 0.000 1.100 253 G CA 1.504 46.584 45.100 -0.034 0.000 0.743 253 G HN 0.443 nan 8.290 nan 0.000 0.612 254 R N -1.311 119.024 120.500 -0.275 0.000 2.210 254 R HA 0.254 4.568 4.340 -0.043 0.000 0.203 254 R C -0.161 175.688 176.300 -0.753 0.000 1.010 254 R CA 0.032 55.767 56.100 -0.608 0.000 1.008 254 R CB 0.104 29.802 30.300 -1.003 0.000 0.923 254 R HN 0.356 nan 8.270 nan 0.000 0.469 255 F N -0.460 119.496 119.950 0.009 0.000 2.522 255 F HA 0.701 5.207 4.527 -0.035 0.000 0.324 255 F C 0.122 175.883 175.800 -0.064 0.000 1.077 255 F CA -1.363 56.622 58.000 -0.025 0.000 0.944 255 F CB 1.727 40.722 39.000 -0.008 0.000 1.175 255 F HN -0.166 nan 8.300 nan 0.000 0.468 256 A N 0.658 123.522 122.820 0.073 0.000 2.594 256 A HA 0.783 5.077 4.320 -0.043 0.000 0.291 256 A C -1.649 175.875 177.584 -0.099 0.000 1.105 256 A CA -0.822 51.194 52.037 -0.034 0.000 0.694 256 A CB 1.141 20.116 19.000 -0.041 0.000 1.291 256 A HN 0.466 nan 8.150 nan 0.000 0.410 257 V N 1.070 120.885 119.914 -0.164 0.000 2.530 257 V HA 0.495 4.589 4.120 -0.043 0.000 0.282 257 V C 0.787 176.843 176.094 -0.064 0.000 1.048 257 V CA 0.104 62.304 62.300 -0.166 0.000 0.997 257 V CB 1.223 32.843 31.823 -0.337 0.000 0.987 257 V HN 0.932 nan 8.190 nan 0.000 0.477 258 T N 4.195 118.757 114.554 0.013 0.000 2.902 258 T HA 0.253 4.578 4.350 -0.043 0.000 0.283 258 T C -0.106 174.718 174.700 0.208 0.000 1.009 258 T CA -0.660 61.489 62.100 0.081 0.000 1.051 258 T CB 0.864 69.769 68.868 0.061 0.000 0.999 258 T HN 0.757 nan 8.240 nan 0.000 0.474 259 N N 1.847 120.674 118.700 0.212 0.000 2.444 259 N HA 0.138 4.853 4.740 -0.043 0.000 0.271 259 N C 0.706 176.258 175.510 0.070 0.000 1.069 259 N CA -0.021 53.137 53.050 0.180 0.000 0.965 259 N CB 1.425 40.030 38.487 0.196 0.000 1.092 259 N HN 0.791 nan 8.380 nan 0.000 0.476 260 T N 0.175 114.738 114.554 0.015 0.000 3.132 260 T HA 0.295 4.619 4.350 -0.043 0.000 0.274 260 T C 1.478 176.209 174.700 0.053 0.000 1.011 260 T CA 0.091 62.251 62.100 0.100 0.000 0.899 260 T CB 0.245 69.293 68.868 0.299 0.000 1.089 260 T HN 0.381 nan 8.240 nan 0.000 0.543 261 A N 3.582 126.383 122.820 -0.031 0.000 1.883 261 A HA -0.184 4.110 4.320 -0.043 0.000 0.217 261 A C 2.266 179.855 177.584 0.007 0.000 1.186 261 A CA 2.178 54.198 52.037 -0.029 0.000 0.624 261 A CB -0.780 18.188 19.000 -0.055 0.000 0.822 261 A HN 0.757 nan 8.150 nan 0.000 0.444 262 K N -0.365 120.043 120.400 0.015 0.000 2.184 262 K HA -0.234 4.060 4.320 -0.043 0.000 0.210 262 K C 0.467 177.081 176.600 0.023 0.000 1.048 262 K CA 2.087 58.385 56.287 0.018 0.000 0.931 262 K CB -0.467 32.045 32.500 0.020 0.000 0.718 262 K HN 0.432 nan 8.250 nan 0.000 0.465 263 D N 0.455 120.879 120.400 0.040 0.000 2.462 263 D HA 0.039 4.653 4.640 -0.043 0.000 0.221 263 D C -0.594 175.757 176.300 0.085 0.000 1.173 263 D CA 0.083 54.114 54.000 0.052 0.000 0.831 263 D CB 0.418 41.246 40.800 0.046 0.000 1.001 263 D HN 0.316 nan 8.370 nan 0.000 0.499 264 E N -0.115 120.119 120.200 0.057 0.000 2.539 264 E HA -0.280 4.044 4.350 -0.043 0.000 0.253 264 E C -0.331 176.292 176.600 0.039 0.000 1.145 264 E CA 0.516 56.930 56.400 0.024 0.000 0.738 264 E CB -1.933 27.767 29.700 -0.001 0.000 1.308 264 E HN 0.469 nan 8.360 nan 0.000 0.409 265 Y N 0.079 120.346 120.300 -0.055 0.000 2.457 265 Y HA 0.471 4.995 4.550 -0.043 0.000 0.333 265 Y C 0.335 176.207 175.900 -0.045 0.000 1.119 265 Y CA -0.358 57.697 58.100 -0.075 0.000 1.143 265 Y CB 1.338 39.770 38.460 -0.047 0.000 1.230 265 Y HN -0.023 nan 8.280 nan 0.000 0.469 266 V N 0.743 120.381 119.914 -0.460 0.000 3.188 266 V HA 0.654 4.748 4.120 -0.043 0.000 0.305 266 V C -1.716 174.212 176.094 -0.278 0.000 1.232 266 V CA -1.423 60.811 62.300 -0.111 0.000 1.043 266 V CB 2.082 33.846 31.823 -0.098 0.000 1.068 266 V HN 0.633 nan 8.190 nan 0.000 0.439 267 F N 0.490 120.588 119.950 0.247 0.000 2.576 267 F HA 0.800 5.295 4.527 -0.052 0.000 0.313 267 F C 0.305 176.407 175.800 0.503 0.000 1.078 267 F CA -0.928 57.326 58.000 0.424 0.000 0.921 267 F CB 2.129 41.398 39.000 0.449 0.000 1.232 267 F HN 0.809 nan 8.300 nan 0.000 0.459 268 R N 1.542 122.419 120.500 0.628 0.000 2.490 268 R HA 0.700 5.014 4.340 -0.043 0.000 0.280 268 R C -0.758 175.742 176.300 0.333 0.000 1.077 268 R CA -0.503 55.688 56.100 0.151 0.000 1.065 268 R CB 0.777 30.930 30.300 -0.245 0.000 1.003 268 R HN 0.673 nan 8.270 nan 0.000 0.470 269 A N 5.081 128.067 122.820 0.276 0.000 2.415 269 A HA 0.359 4.653 4.320 -0.043 0.000 0.309 269 A C -2.174 175.526 177.584 0.193 0.000 1.356 269 A CA -1.926 50.261 52.037 0.251 0.000 0.998 269 A CB -0.106 18.886 19.000 -0.012 0.000 1.145 269 A HN 0.654 nan 8.150 nan 0.000 0.545 270 P HA 0.059 nan 4.420 nan 0.000 0.271 270 P C 0.379 177.788 177.300 0.182 0.000 1.218 270 P CA -0.043 63.117 63.100 0.100 0.000 0.780 270 P CB 0.708 32.458 31.700 0.082 0.000 0.901 271 S N 1.925 117.669 115.700 0.074 0.000 2.563 271 S HA 0.012 4.456 4.470 -0.043 0.000 0.294 271 S C 1.039 175.677 174.600 0.063 0.000 1.279 271 S CA -0.150 58.104 58.200 0.090 0.000 1.069 271 S CB -0.669 62.558 63.200 0.045 0.000 0.828 271 S HN 0.303 nan 8.310 nan 0.000 0.497 272 L N 4.647 125.899 121.223 0.049 0.000 2.628 272 L HA 0.234 4.548 4.340 -0.043 0.000 0.229 272 L C 1.245 178.044 176.870 -0.117 0.000 1.137 272 L CA -0.098 54.703 54.840 -0.065 0.000 0.909 272 L CB -0.139 41.833 42.059 -0.144 0.000 1.137 272 L HN 0.540 nan 8.230 nan 0.000 0.470 273 R N 1.648 122.111 120.500 -0.061 0.000 2.537 273 R HA 0.023 4.337 4.340 -0.043 0.000 0.280 273 R C 0.412 176.674 176.300 -0.064 0.000 1.058 273 R CA -0.011 56.043 56.100 -0.076 0.000 1.057 273 R CB 0.156 30.444 30.300 -0.020 0.000 0.973 273 R HN 0.263 nan 8.270 nan 0.000 0.438 274 N N 0.219 118.867 118.700 -0.086 0.000 2.753 274 N HA -0.215 4.499 4.740 -0.043 0.000 0.251 274 N C 1.012 176.500 175.510 -0.037 0.000 1.097 274 N CA 0.875 53.890 53.050 -0.057 0.000 0.786 274 N CB -0.990 37.479 38.487 -0.030 0.000 1.137 274 N HN 0.454 nan 8.380 nan 0.000 0.566 275 V N 0.875 120.753 119.914 -0.059 0.000 2.370 275 V HA -0.273 3.821 4.120 -0.043 0.000 0.252 275 V C 2.359 178.515 176.094 0.104 0.000 1.068 275 V CA 2.752 65.057 62.300 0.008 0.000 1.061 275 V CB -0.514 31.244 31.823 -0.109 0.000 0.656 275 V HN 0.554 nan 8.190 nan 0.000 0.455 276 A N -0.008 122.826 122.820 0.024 0.000 2.178 276 A HA -0.047 4.247 4.320 -0.043 0.000 0.218 276 A C 1.857 179.581 177.584 0.232 0.000 1.157 276 A CA 1.715 53.820 52.037 0.114 0.000 0.689 276 A CB -0.600 18.414 19.000 0.023 0.000 0.787 276 A HN 0.945 nan 8.150 nan 0.000 0.465 277 I N -4.408 116.237 120.570 0.125 0.000 4.050 277 I HA 0.228 4.372 4.170 -0.043 0.000 0.327 277 I C 0.718 176.667 176.117 -0.280 0.000 1.473 277 I CA 0.712 62.040 61.300 0.047 0.000 1.124 277 I CB 0.280 38.300 38.000 0.032 0.000 1.129 277 I HN 0.117 nan 8.210 nan 0.000 0.428 278 T N -2.055 112.362 114.554 -0.229 0.000 3.331 278 T HA 0.293 4.618 4.350 -0.043 0.000 0.282 278 T C 0.328 174.689 174.700 -0.565 0.000 1.010 278 T CA -0.539 61.339 62.100 -0.371 0.000 0.928 278 T CB -0.987 67.802 68.868 -0.133 0.000 1.154 278 T HN 0.379 nan 8.240 nan 0.000 0.516 279 Y N 0.834 120.859 120.300 -0.457 0.000 2.546 279 Y HA 0.520 5.055 4.550 -0.024 0.000 0.351 279 Y C -2.170 173.266 175.900 -0.773 0.000 1.266 279 Y CA -2.603 54.869 58.100 -1.047 0.000 1.487 279 Y CB -0.628 37.483 38.460 -0.583 0.000 1.365 279 Y HN 0.018 nan 8.280 nan 0.000 0.642 280 P HA 0.194 nan 4.420 nan 0.000 0.279 280 P C -1.535 175.055 177.300 -1.183 0.000 1.282 280 P CA -0.164 62.122 63.100 -1.357 0.000 0.788 280 P CB 0.716 31.202 31.700 -2.022 0.000 1.139 281 Y N -2.024 117.957 120.300 -0.532 0.000 2.549 281 Y HA 0.546 5.063 4.550 -0.054 0.000 0.339 281 Y C 0.344 175.902 175.900 -0.570 0.000 1.053 281 Y CA -0.201 57.548 58.100 -0.585 0.000 1.105 281 Y CB 0.553 38.498 38.460 -0.858 0.000 1.258 281 Y HN 0.284 nan 8.280 nan 0.000 0.478 282 F N -0.963 119.058 119.950 0.118 0.000 2.183 282 F HA -0.260 4.243 4.527 -0.040 0.000 0.318 282 F C 1.683 177.198 175.800 -0.475 0.000 0.966 282 F CA 0.071 58.038 58.000 -0.056 0.000 0.912 282 F CB -0.589 38.310 39.000 -0.170 0.000 4.135 282 F HN 0.857 nan 8.300 nan 0.000 0.137 283 H N -0.502 118.207 119.070 -0.602 0.000 2.456 283 H HA -0.017 4.509 4.556 -0.050 0.000 0.296 283 H C 1.493 176.432 175.328 -0.647 0.000 1.079 283 H CA 1.725 56.913 56.048 -1.433 0.000 1.322 283 H CB -0.269 28.935 29.762 -0.930 0.000 1.388 283 H HN 0.534 nan 8.280 nan 0.000 0.538 284 S N -0.744 114.414 115.700 -0.904 0.000 2.556 284 S HA 0.279 4.723 4.470 -0.043 0.000 0.216 284 S C 1.593 176.000 174.600 -0.320 0.000 0.970 284 S CA 0.125 58.027 58.200 -0.497 0.000 0.912 284 S CB 0.003 62.898 63.200 -0.509 0.000 0.790 284 S HN 0.752 nan 8.310 nan 0.000 0.504 285 G N 1.564 110.158 108.800 -0.342 0.000 2.283 285 G HA2 -0.298 3.636 3.960 -0.043 0.000 0.280 285 G HA3 -0.298 3.636 3.960 -0.043 0.000 0.280 285 G C 0.672 175.326 174.900 -0.410 0.000 1.029 285 G CA 0.498 45.368 45.100 -0.383 0.000 0.840 285 G HN 1.330 nan 8.290 nan 0.000 0.505 286 V N -3.802 115.905 119.914 -0.344 0.000 3.174 286 V HA 0.434 4.529 4.120 -0.043 0.000 0.254 286 V C 1.145 177.047 176.094 -0.320 0.000 1.120 286 V CA 0.815 62.924 62.300 -0.319 0.000 1.114 286 V CB 0.456 31.926 31.823 -0.587 0.000 0.756 286 V HN 0.414 nan 8.190 nan 0.000 0.467 287 V N 0.360 120.085 119.914 -0.315 0.000 2.384 287 V HA 0.342 4.436 4.120 -0.043 0.000 0.287 287 V C 0.259 176.299 176.094 -0.091 0.000 1.020 287 V CA -0.446 61.818 62.300 -0.060 0.000 0.850 287 V CB 1.182 33.056 31.823 0.084 0.000 0.987 287 V HN 0.526 nan 8.190 nan 0.000 0.436 288 W N 1.920 123.261 121.300 0.067 0.000 2.640 288 W HA 0.149 4.794 4.660 -0.026 0.000 0.268 288 W C 1.587 178.207 176.519 0.168 0.000 1.263 288 W CA 0.199 57.574 57.345 0.049 0.000 1.344 288 W CB 0.261 29.722 29.460 0.002 0.000 1.093 288 W HN 0.513 nan 8.180 nan 0.000 0.603 289 S N 1.318 117.239 115.700 0.368 0.000 2.489 289 S HA 0.128 4.572 4.470 -0.043 0.000 0.277 289 S C 0.950 175.647 174.600 0.162 0.000 1.230 289 S CA -0.660 57.688 58.200 0.247 0.000 1.053 289 S CB 0.739 64.042 63.200 0.171 0.000 0.955 289 S HN 0.131 nan 8.310 nan 0.000 0.488 290 L N 6.169 127.443 121.223 0.086 0.000 2.017 290 L HA -0.003 4.311 4.340 -0.043 0.000 0.208 290 L C 2.468 179.254 176.870 -0.139 0.000 1.073 290 L CA 1.898 56.619 54.840 -0.198 0.000 0.745 290 L CB -0.678 41.290 42.059 -0.151 0.000 0.894 290 L HN 0.711 nan 8.230 nan 0.000 0.432 291 K N -0.315 120.063 120.400 -0.036 0.000 2.089 291 K HA -0.286 4.008 4.320 -0.043 0.000 0.210 291 K C 2.131 178.748 176.600 0.029 0.000 1.048 291 K CA 2.151 58.438 56.287 -0.001 0.000 0.926 291 K CB -0.045 32.468 32.500 0.022 0.000 0.714 291 K HN 0.444 nan 8.250 nan 0.000 0.448 292 E N -0.383 119.852 120.200 0.059 0.000 2.072 292 E HA -0.030 4.294 4.350 -0.043 0.000 0.190 292 E C 1.726 178.412 176.600 0.143 0.000 0.982 292 E CA 1.122 57.593 56.400 0.118 0.000 0.803 292 E CB -0.128 29.674 29.700 0.171 0.000 0.755 292 E HN 0.354 nan 8.360 nan 0.000 0.453 293 A N 0.073 122.921 122.820 0.047 0.000 1.940 293 A HA -0.168 4.126 4.320 -0.043 0.000 0.219 293 A C 2.392 180.069 177.584 0.154 0.000 1.176 293 A CA 1.542 53.603 52.037 0.039 0.000 0.631 293 A CB -0.740 17.937 19.000 -0.539 0.000 0.814 293 A HN 0.194 nan 8.150 nan 0.000 0.446 294 V N -0.187 119.743 119.914 0.027 0.000 2.295 294 V HA -0.273 3.821 4.120 -0.043 0.000 0.246 294 V C 3.051 179.213 176.094 0.113 0.000 1.049 294 V CA 2.025 64.368 62.300 0.071 0.000 1.024 294 V CB -1.247 30.595 31.823 0.031 0.000 0.648 294 V HN 0.619 nan 8.190 nan 0.000 0.447 295 A N -0.453 122.429 122.820 0.103 0.000 1.972 295 A HA -0.141 4.153 4.320 -0.043 0.000 0.219 295 A C 2.371 180.016 177.584 0.101 0.000 1.169 295 A CA 1.905 53.998 52.037 0.093 0.000 0.635 295 A CB -0.583 18.469 19.000 0.086 0.000 0.810 295 A HN 0.352 nan 8.150 nan 0.000 0.446 296 V N -0.120 119.887 119.914 0.155 0.000 2.358 296 V HA -0.270 3.824 4.120 -0.043 0.000 0.246 296 V C 2.612 178.743 176.094 0.062 0.000 1.047 296 V CA 1.918 64.286 62.300 0.113 0.000 1.035 296 V CB -0.605 31.307 31.823 0.147 0.000 0.658 296 V HN 0.528 nan 8.190 nan 0.000 0.452 297 M N 0.356 120.061 119.600 0.174 0.000 2.279 297 M HA -0.029 4.425 4.480 -0.043 0.000 0.264 297 M C 1.702 178.131 176.300 0.214 0.000 1.062 297 M CA 1.336 56.787 55.300 0.252 0.000 1.099 297 M CB -1.171 31.616 32.600 0.311 0.000 1.394 297 M HN 0.463 nan 8.290 nan 0.000 0.426 298 G N 1.192 110.060 108.800 0.114 0.000 2.991 298 G HA2 0.094 4.028 3.960 -0.043 0.000 0.262 298 G HA3 0.094 4.028 3.960 -0.043 0.000 0.262 298 G C 0.079 174.963 174.900 -0.026 0.000 0.765 298 G CA 0.104 45.242 45.100 0.064 0.000 2.051 298 G HN 0.332 nan 8.290 nan 0.000 0.602 299 S N -0.083 115.535 115.700 -0.136 0.000 2.541 299 S HA 0.559 5.003 4.470 -0.043 0.000 0.283 299 S C 1.569 175.958 174.600 -0.350 0.000 1.196 299 S CA 0.015 57.988 58.200 -0.378 0.000 1.062 299 S CB 1.357 64.038 63.200 -0.866 0.000 1.009 299 S HN 0.565 nan 8.310 nan 0.000 0.502 300 A N 3.910 126.577 122.820 -0.255 0.000 1.972 300 A HA -0.077 4.217 4.320 -0.043 0.000 0.219 300 A C 2.049 179.510 177.584 -0.205 0.000 1.169 300 A CA 1.113 53.051 52.037 -0.165 0.000 0.635 300 A CB -0.596 18.341 19.000 -0.104 0.000 0.810 300 A HN 0.848 nan 8.150 nan 0.000 0.446 301 Q N -1.047 118.536 119.800 -0.363 0.000 2.268 301 Q HA -0.189 4.125 4.340 -0.043 0.000 0.210 301 Q C 0.963 176.783 176.000 -0.301 0.000 0.988 301 Q CA 1.318 56.913 55.803 -0.346 0.000 0.883 301 Q CB -0.436 27.974 28.738 -0.547 0.000 0.911 301 Q HN 0.770 nan 8.270 nan 0.000 0.430 302 F N -1.126 118.651 119.950 -0.288 0.000 2.678 302 F HA 0.351 4.852 4.527 -0.044 0.000 0.305 302 F C 1.372 177.083 175.800 -0.148 0.000 1.090 302 F CA -0.228 57.602 58.000 -0.284 0.000 1.272 302 F CB -0.156 38.662 39.000 -0.303 0.000 1.060 302 F HN 0.073 nan 8.300 nan 0.000 0.576 303 G N 1.972 110.799 108.800 0.045 0.000 2.323 303 G HA2 -0.295 3.639 3.960 -0.043 0.000 0.292 303 G HA3 -0.295 3.639 3.960 -0.043 0.000 0.292 303 G C -0.032 174.883 174.900 0.026 0.000 1.040 303 G CA 0.095 45.208 45.100 0.022 0.000 0.942 303 G HN 0.343 nan 8.290 nan 0.000 0.506 304 I N -0.634 119.954 120.570 0.031 0.000 2.433 304 I HA 0.497 4.641 4.170 -0.043 0.000 0.292 304 I C 0.161 176.283 176.117 0.008 0.000 1.001 304 I CA -0.864 60.458 61.300 0.036 0.000 1.119 304 I CB 2.149 40.206 38.000 0.096 0.000 1.289 304 I HN 0.086 nan 8.210 nan 0.000 0.438 305 K N 7.030 127.434 120.400 0.006 0.000 2.324 305 K HA 0.748 5.042 4.320 -0.043 0.000 0.253 305 K C -1.746 174.860 176.600 0.010 0.000 0.932 305 K CA -0.552 55.735 56.287 0.001 0.000 0.799 305 K CB 1.898 34.396 32.500 -0.002 0.000 1.154 305 K HN 0.563 nan 8.250 nan 0.000 0.425 306 L N 3.087 124.318 121.223 0.013 0.000 2.410 306 L HA 0.365 4.679 4.340 -0.043 0.000 0.270 306 L C -0.270 176.611 176.870 0.018 0.000 0.983 306 L CA -0.901 53.951 54.840 0.020 0.000 0.822 306 L CB 2.194 44.273 42.059 0.033 0.000 1.285 306 L HN 0.790 nan 8.230 nan 0.000 0.409 307 S N -0.082 115.629 115.700 0.017 0.000 2.632 307 S HA 0.208 4.652 4.470 -0.043 0.000 0.271 307 S C 0.614 175.227 174.600 0.021 0.000 1.260 307 S CA -0.752 57.457 58.200 0.016 0.000 1.010 307 S CB 1.673 64.880 63.200 0.013 0.000 0.965 307 S HN 0.633 nan 8.310 nan 0.000 0.534 308 D N 1.190 121.601 120.400 0.020 0.000 2.204 308 D HA -0.228 4.386 4.640 -0.043 0.000 0.189 308 D C 1.311 177.623 176.300 0.021 0.000 1.006 308 D CA 2.238 56.251 54.000 0.022 0.000 0.855 308 D CB -0.407 40.404 40.800 0.018 0.000 0.946 308 D HN 0.824 nan 8.370 nan 0.000 0.448 309 D N 0.228 120.638 120.400 0.017 0.000 2.123 309 D HA -0.131 4.483 4.640 -0.043 0.000 0.196 309 D C 1.971 178.283 176.300 0.019 0.000 0.992 309 D CA 1.063 55.073 54.000 0.016 0.000 0.833 309 D CB -0.009 40.799 40.800 0.013 0.000 0.954 309 D HN 0.285 nan 8.370 nan 0.000 0.455 310 E N -0.519 119.693 120.200 0.021 0.000 2.077 310 E HA -0.153 4.171 4.350 -0.043 0.000 0.193 310 E C 2.156 178.778 176.600 0.036 0.000 0.989 310 E CA 1.354 57.770 56.400 0.026 0.000 0.800 310 E CB -0.066 29.648 29.700 0.024 0.000 0.746 310 E HN 0.329 nan 8.360 nan 0.000 0.452 311 S N 0.496 116.218 115.700 0.036 0.000 2.402 311 S HA -0.209 4.235 4.470 -0.043 0.000 0.229 311 S C 1.976 176.595 174.600 0.032 0.000 1.021 311 S CA 1.346 59.571 58.200 0.041 0.000 0.974 311 S CB -0.083 63.144 63.200 0.045 0.000 0.800 311 S HN 0.209 nan 8.310 nan 0.000 0.484 312 E N 1.435 121.650 120.200 0.025 0.000 2.072 312 E HA 0.025 4.349 4.350 -0.043 0.000 0.191 312 E C 2.170 178.780 176.600 0.016 0.000 0.985 312 E CA 0.967 57.377 56.400 0.016 0.000 0.801 312 E CB -0.478 29.231 29.700 0.015 0.000 0.750 312 E HN 0.694 nan 8.360 nan 0.000 0.452 313 A N 0.527 123.361 122.820 0.023 0.000 1.969 313 A HA -0.113 4.182 4.320 -0.043 0.000 0.218 313 A C 2.087 179.702 177.584 0.052 0.000 1.169 313 A CA 0.925 52.979 52.037 0.027 0.000 0.635 313 A CB -0.488 18.526 19.000 0.022 0.000 0.810 313 A HN 0.280 nan 8.150 nan 0.000 0.445 314 I N -0.197 120.415 120.570 0.070 0.000 2.113 314 I HA -0.273 3.871 4.170 -0.043 0.000 0.238 314 I C 3.005 179.161 176.117 0.065 0.000 1.070 314 I CA 1.115 62.491 61.300 0.127 0.000 1.332 314 I CB -0.487 37.613 38.000 0.166 0.000 1.044 314 I HN 0.335 nan 8.210 nan 0.000 0.402 315 A N 0.886 123.709 122.820 0.004 0.000 1.948 315 A HA -0.254 4.040 4.320 -0.043 0.000 0.220 315 A C 2.528 180.062 177.584 -0.084 0.000 1.177 315 A CA 2.160 54.157 52.037 -0.067 0.000 0.636 315 A CB -0.907 18.060 19.000 -0.056 0.000 0.815 315 A HN 0.484 nan 8.150 nan 0.000 0.449 316 A N -0.822 121.976 122.820 -0.036 0.000 1.865 316 A HA -0.080 4.214 4.320 -0.043 0.000 0.217 316 A C 2.039 179.573 177.584 -0.083 0.000 1.191 316 A CA 1.761 53.772 52.037 -0.044 0.000 0.623 316 A CB -0.862 18.133 19.000 -0.009 0.000 0.826 316 A HN 0.891 nan 8.150 nan 0.000 0.444 317 F N 0.837 120.674 119.950 -0.189 0.000 2.154 317 F HA -0.179 4.325 4.527 -0.038 0.000 0.301 317 F C 1.755 177.325 175.800 -0.383 0.000 1.087 317 F CA 1.748 59.566 58.000 -0.304 0.000 1.274 317 F CB -0.428 38.358 39.000 -0.356 0.000 1.009 317 F HN 0.144 nan 8.300 nan 0.000 0.485 318 L N -0.121 120.681 121.223 -0.702 0.000 2.217 318 L HA -0.049 4.265 4.340 -0.043 0.000 0.211 318 L C 2.791 179.342 176.870 -0.531 0.000 1.107 318 L CA 0.908 55.264 54.840 -0.807 0.000 0.783 318 L CB -1.528 40.239 42.059 -0.487 0.000 0.919 318 L HN 0.342 nan 8.230 nan 0.000 0.442 319 G N 0.134 108.727 108.800 -0.344 0.000 2.475 319 G HA2 -0.305 3.629 3.960 -0.043 0.000 0.220 319 G HA3 -0.305 3.629 3.960 -0.043 0.000 0.220 319 G C 1.686 176.444 174.900 -0.236 0.000 1.125 319 G CA 1.088 46.057 45.100 -0.217 0.000 0.755 319 G HN 0.525 nan 8.290 nan 0.000 0.565 320 S N 0.004 115.499 115.700 -0.341 0.000 2.607 320 S HA 0.211 4.655 4.470 -0.043 0.000 0.224 320 S C 1.844 176.291 174.600 -0.255 0.000 0.969 320 S CA 0.057 58.108 58.200 -0.247 0.000 0.927 320 S CB -0.118 62.956 63.200 -0.211 0.000 0.772 320 S HN 0.293 nan 8.310 nan 0.000 0.533 321 L N 1.314 122.308 121.223 -0.382 0.000 2.591 321 L HA 0.163 4.477 4.340 -0.043 0.000 0.228 321 L C 0.247 177.022 176.870 -0.158 0.000 1.133 321 L CA 0.128 54.781 54.840 -0.312 0.000 0.880 321 L CB -0.566 41.217 42.059 -0.459 0.000 1.033 321 L HN 0.221 nan 8.230 nan 0.000 0.450 322 T N 0.852 115.334 114.554 -0.120 0.000 2.729 322 T HA 0.426 4.750 4.350 -0.043 0.000 0.296 322 T C 0.632 175.309 174.700 -0.038 0.000 0.928 322 T CA -0.273 61.788 62.100 -0.065 0.000 1.045 322 T CB 1.473 70.312 68.868 -0.048 0.000 0.902 322 T HN 0.326 nan 8.240 nan 0.000 0.500 323 G N 2.342 111.128 108.800 -0.024 0.000 2.557 323 G HA2 0.501 4.436 3.960 -0.043 0.000 0.302 323 G HA3 0.501 4.436 3.960 -0.043 0.000 0.302 323 G C -0.485 174.414 174.900 -0.002 0.000 1.311 323 G CA -0.861 44.233 45.100 -0.010 0.000 1.030 323 G HN 0.561 nan 8.290 nan 0.000 0.509 324 K N 0.764 121.165 120.400 0.002 0.000 2.416 324 K HA 0.119 4.413 4.320 -0.043 0.000 0.283 324 K C 0.290 176.895 176.600 0.007 0.000 1.037 324 K CA 0.224 56.515 56.287 0.006 0.000 0.995 324 K CB 0.474 32.977 32.500 0.006 0.000 0.938 324 K HN 0.302 nan 8.250 nan 0.000 0.475 325 Q N 3.704 123.511 119.800 0.011 0.000 2.259 325 Q HA 0.260 4.574 4.340 -0.043 0.000 0.249 325 Q C -2.154 173.854 176.000 0.015 0.000 0.914 325 Q CA -2.133 53.678 55.803 0.013 0.000 0.904 325 Q CB 0.653 29.404 28.738 0.022 0.000 1.213 325 Q HN 0.424 nan 8.270 nan 0.000 0.428 326 P HA 0.039 nan 4.420 nan 0.000 0.268 326 P C -0.695 176.626 177.300 0.034 0.000 1.204 326 P CA -0.022 63.083 63.100 0.008 0.000 0.768 326 P CB 0.508 32.195 31.700 -0.022 0.000 0.842 327 K N 2.408 122.829 120.400 0.035 0.000 2.263 327 K HA 0.299 4.593 4.320 -0.043 0.000 0.282 327 K C -0.709 175.926 176.600 0.058 0.000 1.089 327 K CA -0.498 55.816 56.287 0.044 0.000 0.907 327 K CB 0.654 33.172 32.500 0.031 0.000 1.148 327 K HN 0.177 nan 8.250 nan 0.000 0.470 328 V N 4.117 124.078 119.914 0.077 0.000 2.326 328 V HA 0.116 4.210 4.120 -0.043 0.000 0.281 328 V C 0.159 176.273 176.094 0.032 0.000 1.015 328 V CA -1.028 61.329 62.300 0.095 0.000 0.823 328 V CB 1.556 33.495 31.823 0.193 0.000 1.009 328 V HN 0.392 nan 8.190 nan 0.000 0.436 329 V N 5.279 125.194 119.914 0.002 0.000 2.521 329 V HA 0.107 4.201 4.120 -0.043 0.000 0.286 329 V C -0.073 175.960 176.094 -0.102 0.000 1.034 329 V CA -0.231 62.057 62.300 -0.021 0.000 1.045 329 V CB 0.467 32.278 31.823 -0.020 0.000 0.974 329 V HN 0.753 nan 8.190 nan 0.000 0.480 330 Y N 8.081 128.251 120.300 -0.217 0.000 2.465 330 Y HA 0.262 4.790 4.550 -0.038 0.000 0.331 330 Y C -1.430 174.254 175.900 -0.361 0.000 1.102 330 Y CA -1.860 56.002 58.100 -0.397 0.000 1.358 330 Y CB 0.987 39.270 38.460 -0.296 0.000 1.213 330 Y HN 0.504 nan 8.280 nan 0.000 0.525 331 P HA 0.020 nan 4.420 nan 0.000 0.271 331 P C -0.795 176.511 177.300 0.011 0.000 1.216 331 P CA 0.007 62.999 63.100 -0.180 0.000 0.771 331 P CB 0.992 32.543 31.700 -0.248 0.000 0.864 332 I N 4.267 124.825 120.570 -0.020 0.000 2.294 332 I HA 0.210 4.354 4.170 -0.043 0.000 0.295 332 I C 0.989 177.082 176.117 -0.040 0.000 1.098 332 I CA -0.276 61.014 61.300 -0.016 0.000 1.277 332 I CB -0.458 37.520 38.000 -0.037 0.000 1.434 332 I HN 0.307 nan 8.210 nan 0.000 0.498 333 M N 8.415 128.008 119.600 -0.011 0.000 2.216 333 M HA 0.343 4.797 4.480 -0.043 0.000 0.356 333 M C -1.922 174.322 176.300 -0.092 0.000 1.205 333 M CA -1.508 53.764 55.300 -0.046 0.000 1.122 333 M CB 0.632 33.268 32.600 0.059 0.000 1.571 333 M HN 0.324 nan 8.290 nan 0.000 0.464 334 P HA 0.287 nan 4.420 nan 0.000 0.278 334 P C -1.007 176.242 177.300 -0.086 0.000 1.238 334 P CA -0.502 62.495 63.100 -0.171 0.000 0.794 334 P CB 0.670 32.201 31.700 -0.282 0.000 0.955 335 A N 3.142 125.935 122.820 -0.045 0.000 2.567 335 A HA 0.165 4.459 4.320 -0.043 0.000 0.240 335 A C 0.827 178.419 177.584 0.014 0.000 1.053 335 A CA 0.126 52.158 52.037 -0.008 0.000 0.755 335 A CB -0.760 18.236 19.000 -0.006 0.000 0.978 335 A HN 0.582 nan 8.150 nan 0.000 0.507 336 S N 0.939 116.662 115.700 0.037 0.000 2.563 336 S HA 0.368 4.812 4.470 -0.043 0.000 0.269 336 S C 0.971 175.599 174.600 0.046 0.000 1.364 336 S CA 0.469 58.703 58.200 0.057 0.000 1.010 336 S CB 0.312 63.554 63.200 0.071 0.000 0.877 336 S HN 1.170 nan 8.310 nan 0.000 0.549 337 T N -1.783 112.803 114.554 0.053 0.000 2.858 337 T HA 0.428 4.752 4.350 -0.043 0.000 0.285 337 T C 0.180 174.907 174.700 0.044 0.000 1.052 337 T CA -0.828 61.298 62.100 0.042 0.000 1.009 337 T CB 0.742 69.633 68.868 0.039 0.000 1.241 337 T HN 0.259 nan 8.240 nan 0.000 0.542 338 D N 0.464 120.885 120.400 0.035 0.000 2.218 338 D HA 0.061 4.675 4.640 -0.043 0.000 0.204 338 D C 2.031 178.352 176.300 0.035 0.000 0.976 338 D CA 1.426 55.445 54.000 0.032 0.000 0.853 338 D CB -0.498 40.316 40.800 0.024 0.000 0.939 338 D HN 0.729 nan 8.370 nan 0.000 0.481 339 A N -0.168 122.674 122.820 0.037 0.000 2.235 339 A HA 0.050 4.344 4.320 -0.043 0.000 0.208 339 A C 0.928 178.541 177.584 0.048 0.000 1.172 339 A CA 0.341 52.400 52.037 0.037 0.000 0.786 339 A CB -0.153 18.867 19.000 0.033 0.000 0.804 339 A HN 0.047 nan 8.150 nan 0.000 0.479 340 T N 2.570 117.161 114.554 0.063 0.000 2.780 340 T HA 0.415 4.739 4.350 -0.043 0.000 0.294 340 T C -2.510 172.249 174.700 0.099 0.000 0.949 340 T CA -0.841 61.311 62.100 0.087 0.000 1.074 340 T CB 1.024 69.953 68.868 0.102 0.000 0.910 340 T HN 0.066 nan 8.240 nan 0.000 0.501 341 P HA 0.106 nan 4.420 nan 0.000 0.264 341 P C 0.103 177.479 177.300 0.127 0.000 1.179 341 P CA 0.113 63.269 63.100 0.094 0.000 0.763 341 P CB 0.560 32.323 31.700 0.104 0.000 0.806 342 R N 3.640 124.147 120.500 0.012 0.000 2.607 342 R HA 0.433 4.747 4.340 -0.043 0.000 0.261 342 R C -2.088 174.004 176.300 -0.346 0.000 1.051 342 R CA -1.868 54.188 56.100 -0.073 0.000 1.110 342 R CB -0.310 29.967 30.300 -0.039 0.000 1.158 342 R HN 0.336 nan 8.270 nan 0.000 0.543 343 P HA -0.065 nan 4.420 nan 0.000 0.264 343 P C -0.925 176.229 177.300 -0.243 0.000 1.183 343 P CA 0.272 63.063 63.100 -0.513 0.000 0.763 343 P CB 0.438 31.983 31.700 -0.259 0.000 0.807 344 R N 3.713 124.095 120.500 -0.197 0.000 2.401 344 R HA 0.140 4.454 4.340 -0.043 0.000 0.299 344 R C 0.178 176.434 176.300 -0.074 0.000 1.064 344 R CA -0.553 55.483 56.100 -0.106 0.000 1.000 344 R CB 0.057 30.313 30.300 -0.073 0.000 0.973 344 R HN 0.280 nan 8.270 nan 0.000 0.438 345 L N 0.000 121.190 121.223 -0.056 0.000 2.949 345 L HA 0.000 4.314 4.340 -0.043 0.000 0.249 345 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 345 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 345 L HN 0.000 nan 8.230 nan 0.000 0.502