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 1ha3_1_B DATA FIRST_RESID 3 DATA SEQUENCE GEFIRTKPHV NVGTIGHVDH GKTTLTAALT FVTAAENPNX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXAHVEYET AKRHYSHVDC PGHADYIKNM ITGAAQMDGA DATA SEQUENCE ILVVSAADGP MPQTREHILL ARQVGVPYIV VFMNKVDMVD DPELLDLVEM DATA SEQUENCE EVRDLLNQYE FPGDEVPVIR GSALLALEQM HRNPKTRRGE NEWVDKIWEL DATA SEQUENCE LDAIDEYIPT PVRDVDKPFL MPVEDVFTIT GRGTVATGRI ERGKVKVGDE DATA SEQUENCE VEIVGLAPET RKTVVTGVEM HRKTLQEGIA GDNVGVLLRG VSREEVERGQ DATA SEQUENCE VLAKPGSITP HTKFEASVYV LKKEEGGRHT GFFSGYRPQF YFRTTDVTGV DATA SEQUENCE VQLPPGVEMV MPGDNVTFTV ELIKPVALEE GLRFAIREGG RTVGAGVVTK DATA SEQUENCE ILE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 3 G C 0.000 174.921 174.900 0.035 0.000 0.946 3 G CA 0.000 45.113 45.100 0.021 0.000 0.502 4 E N -0.647 119.568 120.200 0.026 0.000 2.171 4 E HA 0.667 5.021 4.350 0.005 0.000 0.271 4 E C -1.707 174.925 176.600 0.053 0.000 0.916 4 E CA -0.803 55.622 56.400 0.041 0.000 0.774 4 E CB 1.395 31.103 29.700 0.014 0.000 1.128 4 E HN 0.359 nan 8.360 nan 0.000 0.403 5 F N 5.606 125.534 119.950 -0.038 0.000 2.391 5 F HA 0.480 5.011 4.527 0.006 0.000 0.359 5 F C -0.796 174.966 175.800 -0.064 0.000 1.122 5 F CA -0.802 57.165 58.000 -0.054 0.000 1.120 5 F CB 0.413 39.370 39.000 -0.071 0.000 1.142 5 F HN 0.436 nan 8.300 nan 0.000 0.483 6 I N 6.519 126.954 120.570 -0.224 0.000 2.354 6 I HA 0.327 4.500 4.170 0.005 0.000 0.292 6 I C 0.153 176.223 176.117 -0.078 0.000 0.989 6 I CA -0.891 60.363 61.300 -0.077 0.000 1.188 6 I CB 1.486 39.421 38.000 -0.109 0.000 1.342 6 I HN 0.475 nan 8.210 nan 0.000 0.457 7 R N 4.423 124.985 120.500 0.105 0.000 2.459 7 R HA 0.080 4.423 4.340 0.005 0.000 0.301 7 R C 0.759 177.080 176.300 0.036 0.000 1.286 7 R CA 0.230 56.406 56.100 0.125 0.000 1.046 7 R CB 0.194 30.559 30.300 0.108 0.000 1.071 7 R HN 0.848 nan 8.270 nan 0.000 0.512 8 T N -0.102 114.452 114.554 0.000 0.000 3.001 8 T HA 0.238 4.591 4.350 0.005 0.000 0.251 8 T C 0.212 174.928 174.700 0.026 0.000 1.040 8 T CA 0.003 62.101 62.100 -0.003 0.000 0.985 8 T CB 0.383 69.230 68.868 -0.035 0.000 1.011 8 T HN 0.392 nan 8.240 nan 0.000 0.509 9 K N 1.056 121.490 120.400 0.056 0.000 2.533 9 K HA 0.578 4.901 4.320 0.005 0.000 0.272 9 K C -3.237 173.413 176.600 0.084 0.000 0.985 9 K CA -2.336 53.991 56.287 0.065 0.000 0.876 9 K CB 1.590 34.136 32.500 0.077 0.000 1.452 9 K HN -0.142 nan 8.250 nan 0.000 0.439 10 P HA -0.006 nan 4.420 nan 0.000 0.268 10 P C -1.258 176.078 177.300 0.060 0.000 1.205 10 P CA 0.055 63.183 63.100 0.046 0.000 0.771 10 P CB 0.311 32.013 31.700 0.003 0.000 0.858 11 H N 2.122 121.199 119.070 0.012 0.000 2.458 11 H HA 0.588 5.148 4.556 0.005 0.000 0.330 11 H C -1.058 174.260 175.328 -0.017 0.000 1.111 11 H CA -0.484 55.590 56.048 0.043 0.000 1.245 11 H CB 0.687 30.509 29.762 0.099 0.000 1.456 11 H HN 0.046 nan 8.280 nan 0.000 0.488 12 V N 5.183 124.625 119.914 -0.788 0.000 2.841 12 V HA 0.277 4.400 4.120 0.005 0.000 0.310 12 V C -0.673 175.159 176.094 -0.438 0.000 1.090 12 V CA -1.160 60.845 62.300 -0.492 0.000 0.930 12 V CB 2.160 33.827 31.823 -0.260 0.000 1.014 12 V HN 0.870 nan 8.190 nan 0.000 0.425 13 N N 2.705 121.306 118.700 -0.163 0.000 2.408 13 N HA 0.693 5.436 4.740 0.005 0.000 0.280 13 N C -0.462 175.066 175.510 0.030 0.000 1.002 13 N CA -0.151 52.892 53.050 -0.011 0.000 0.907 13 N CB 2.500 41.031 38.487 0.072 0.000 1.161 13 N HN 0.636 nan 8.380 nan 0.000 0.488 14 V N -1.228 118.692 119.914 0.009 0.000 3.105 14 V HA 1.051 5.175 4.120 0.005 0.000 0.311 14 V C 0.216 176.142 176.094 -0.280 0.000 1.287 14 V CA -0.833 61.422 62.300 -0.074 0.000 1.066 14 V CB 1.611 33.410 31.823 -0.038 0.000 1.105 14 V HN 0.698 nan 8.190 nan 0.000 0.462 15 G N -0.392 108.154 108.800 -0.424 0.000 2.466 15 G HA2 0.621 4.584 3.960 0.005 0.000 0.291 15 G HA3 0.621 4.584 3.960 0.005 0.000 0.291 15 G C -0.901 173.748 174.900 -0.419 0.000 1.460 15 G CA 0.034 44.750 45.100 -0.640 0.000 0.791 15 G HN 1.454 nan 8.290 nan 0.000 0.505 16 T N -0.702 113.691 114.554 -0.269 0.000 2.794 16 T HA 0.729 5.083 4.350 0.005 0.000 0.280 16 T C 0.304 174.979 174.700 -0.042 0.000 0.987 16 T CA -0.513 61.558 62.100 -0.049 0.000 0.993 16 T CB 1.225 70.154 68.868 0.101 0.000 0.939 16 T HN 1.149 nan 8.240 nan 0.000 0.449 17 I N -1.169 119.404 120.570 0.005 0.000 3.239 17 I HA 0.987 5.160 4.170 0.005 0.000 0.314 17 I C 0.068 176.289 176.117 0.174 0.000 1.126 17 I CA -1.271 60.064 61.300 0.058 0.000 0.973 17 I CB 2.006 40.024 38.000 0.029 0.000 1.252 17 I HN 1.096 nan 8.210 nan 0.000 0.463 18 G N 0.630 109.650 108.800 0.367 0.000 2.334 18 G HA2 0.075 4.038 3.960 0.005 0.000 0.566 18 G HA3 0.075 4.038 3.960 0.005 0.000 0.566 18 G C -1.485 173.396 174.900 -0.031 0.000 1.413 18 G CA -0.909 44.271 45.100 0.132 0.000 0.993 18 G HN 1.192 nan 8.290 nan 0.000 0.642 19 H N -0.736 118.126 119.070 -0.348 0.000 3.016 19 H HA 0.332 4.891 4.556 0.005 0.000 0.345 19 H C 1.265 176.380 175.328 -0.355 0.000 1.066 19 H CA 1.154 56.889 56.048 -0.522 0.000 1.390 19 H CB 1.111 30.327 29.762 -0.910 0.000 1.344 19 H HN 1.037 nan 8.280 nan 0.000 0.605 20 V N 4.924 124.432 119.914 -0.676 0.000 2.720 20 V HA -0.097 4.026 4.120 0.005 0.000 0.307 20 V C 0.272 176.331 176.094 -0.057 0.000 1.071 20 V CA 1.162 63.288 62.300 -0.290 0.000 1.199 20 V CB -0.069 31.606 31.823 -0.248 0.000 0.900 20 V HN 1.174 nan 8.190 nan 0.000 0.494 21 D N 2.659 123.095 120.400 0.059 0.000 2.946 21 D HA -0.212 4.431 4.640 0.005 0.000 0.202 21 D C 0.939 177.386 176.300 0.245 0.000 1.068 21 D CA 1.845 55.929 54.000 0.140 0.000 1.011 21 D CB -1.305 39.582 40.800 0.145 0.000 1.105 21 D HN 0.974 nan 8.370 nan 0.000 0.425 22 H N -0.471 118.643 119.070 0.073 0.000 2.524 22 H HA 0.193 4.752 4.556 0.006 0.000 0.282 22 H C 1.903 177.270 175.328 0.064 0.000 1.016 22 H CA 0.928 57.022 56.048 0.076 0.000 1.270 22 H CB 0.499 30.321 29.762 0.099 0.000 1.394 22 H HN 0.390 nan 8.280 nan 0.000 0.568 23 G N 0.466 109.366 108.800 0.166 0.000 2.173 23 G HA2 -0.190 3.773 3.960 0.005 0.000 0.142 23 G HA3 -0.190 3.773 3.960 0.005 0.000 0.142 23 G C 0.939 175.885 174.900 0.077 0.000 1.019 23 G CA 0.044 45.206 45.100 0.103 0.000 0.699 23 G HN 0.230 nan 8.290 nan 0.000 0.495 24 K N 0.065 120.512 120.400 0.078 0.000 2.001 24 K HA -0.111 4.212 4.320 0.005 0.000 0.214 24 K C 2.521 179.140 176.600 0.032 0.000 1.050 24 K CA 2.119 58.441 56.287 0.057 0.000 0.934 24 K CB -0.384 32.140 32.500 0.039 0.000 0.718 24 K HN 0.292 nan 8.250 nan 0.000 0.443 25 T N 0.673 115.237 114.554 0.018 0.000 2.746 25 T HA -0.109 4.244 4.350 0.005 0.000 0.267 25 T C 1.957 176.649 174.700 -0.014 0.000 1.039 25 T CA 1.752 63.857 62.100 0.008 0.000 1.142 25 T CB -0.350 68.524 68.868 0.010 0.000 0.866 25 T HN 0.295 nan 8.240 nan 0.000 0.444 26 T N 2.288 116.830 114.554 -0.020 0.000 2.821 26 T HA -0.007 4.347 4.350 0.005 0.000 0.267 26 T C 1.864 176.503 174.700 -0.101 0.000 1.046 26 T CA 0.710 62.778 62.100 -0.054 0.000 1.139 26 T CB -0.393 68.447 68.868 -0.047 0.000 0.871 26 T HN 0.125 nan 8.240 nan 0.000 0.454 27 L N 1.129 122.290 121.223 -0.102 0.000 2.093 27 L HA -0.023 4.320 4.340 0.005 0.000 0.208 27 L C 2.425 179.150 176.870 -0.242 0.000 1.085 27 L CA 1.724 56.439 54.840 -0.208 0.000 0.755 27 L CB -1.143 40.782 42.059 -0.223 0.000 0.904 27 L HN 0.151 nan 8.230 nan 0.000 0.435 28 T N -0.138 114.313 114.554 -0.172 0.000 2.746 28 T HA -0.153 4.200 4.350 0.005 0.000 0.267 28 T C 1.910 176.480 174.700 -0.217 0.000 1.039 28 T CA 1.379 63.313 62.100 -0.276 0.000 1.142 28 T CB -0.497 68.274 68.868 -0.161 0.000 0.866 28 T HN 0.526 nan 8.240 nan 0.000 0.444 29 A N 1.464 124.226 122.820 -0.096 0.000 1.902 29 A HA 0.174 4.497 4.320 0.005 0.000 0.217 29 A C 2.665 180.266 177.584 0.028 0.000 1.181 29 A CA 1.824 53.880 52.037 0.031 0.000 0.623 29 A CB -1.164 17.865 19.000 0.048 0.000 0.818 29 A HN 0.499 nan 8.150 nan 0.000 0.443 30 A N -0.172 122.563 122.820 -0.142 0.000 1.883 30 A HA -0.110 4.214 4.320 0.005 0.000 0.217 30 A C 2.188 179.615 177.584 -0.261 0.000 1.186 30 A CA 1.617 53.534 52.037 -0.200 0.000 0.624 30 A CB -0.696 18.148 19.000 -0.260 0.000 0.822 30 A HN 0.481 nan 8.150 nan 0.000 0.444 31 L N -0.194 120.783 121.223 -0.409 0.000 2.012 31 L HA -0.218 4.125 4.340 0.005 0.000 0.210 31 L C 3.105 179.617 176.870 -0.596 0.000 1.073 31 L CA 2.059 56.496 54.840 -0.671 0.000 0.748 31 L CB -0.902 40.578 42.059 -0.966 0.000 0.891 31 L HN 0.699 nan 8.230 nan 0.000 0.431 32 T N -3.068 111.279 114.554 -0.346 0.000 2.821 32 T HA -0.164 4.190 4.350 0.005 0.000 0.267 32 T C 1.671 176.254 174.700 -0.196 0.000 1.046 32 T CA 0.966 62.946 62.100 -0.201 0.000 1.139 32 T CB -0.578 68.219 68.868 -0.119 0.000 0.871 32 T HN 0.105 nan 8.240 nan 0.000 0.454 33 F N 1.273 121.114 119.950 -0.181 0.000 2.128 33 F HA 0.090 4.621 4.527 0.005 0.000 0.295 33 F C 2.755 178.471 175.800 -0.140 0.000 1.100 33 F CA 0.722 58.648 58.000 -0.123 0.000 1.260 33 F CB -0.588 38.337 39.000 -0.124 0.000 1.009 33 F HN -0.013 nan 8.300 nan 0.000 0.476 34 V N -0.032 119.844 119.914 -0.064 0.000 2.295 34 V HA -0.320 3.803 4.120 0.005 0.000 0.246 34 V C 2.517 178.499 176.094 -0.187 0.000 1.049 34 V CA 2.423 64.605 62.300 -0.196 0.000 1.024 34 V CB -1.349 30.169 31.823 -0.507 0.000 0.648 34 V HN 0.553 nan 8.190 nan 0.000 0.447 35 T N -1.203 113.179 114.554 -0.287 0.000 2.904 35 T HA -0.047 4.306 4.350 0.005 0.000 0.267 35 T C 1.879 176.609 174.700 0.050 0.000 1.059 35 T CA 1.185 63.223 62.100 -0.104 0.000 1.137 35 T CB -0.430 68.367 68.868 -0.118 0.000 0.879 35 T HN 0.455 nan 8.240 nan 0.000 0.467 36 A N 1.623 124.434 122.820 -0.016 0.000 2.070 36 A HA 0.355 4.678 4.320 0.005 0.000 0.220 36 A C 2.666 180.278 177.584 0.047 0.000 1.159 36 A CA 1.456 53.486 52.037 -0.011 0.000 0.656 36 A CB -1.173 17.760 19.000 -0.112 0.000 0.800 36 A HN 0.756 nan 8.150 nan 0.000 0.453 37 A N -0.916 121.964 122.820 0.099 0.000 2.121 37 A HA -0.040 4.283 4.320 0.005 0.000 0.218 37 A C 1.865 179.527 177.584 0.131 0.000 1.154 37 A CA 1.502 53.616 52.037 0.127 0.000 0.679 37 A CB -0.132 18.975 19.000 0.177 0.000 0.795 37 A HN 0.464 nan 8.150 nan 0.000 0.458 38 E N -0.637 119.659 120.200 0.159 0.000 2.332 38 E HA 0.099 4.452 4.350 0.005 0.000 0.202 38 E C -0.409 176.248 176.600 0.096 0.000 0.877 38 E CA 0.224 56.705 56.400 0.135 0.000 0.979 38 E CB 0.214 30.033 29.700 0.199 0.000 0.969 38 E HN 0.459 nan 8.360 nan 0.000 0.495 39 N N 1.387 120.144 118.700 0.095 0.000 2.609 39 N HA 0.186 4.930 4.740 0.005 0.000 0.268 39 N C -2.312 173.219 175.510 0.034 0.000 1.106 39 N CA -1.179 51.908 53.050 0.062 0.000 0.823 39 N CB 2.248 40.784 38.487 0.082 0.000 1.263 39 N HN -0.221 nan 8.380 nan 0.000 0.533 40 P HA -0.224 nan 4.420 nan 0.000 0.220 40 P C 0.327 177.613 177.300 -0.024 0.000 1.155 40 P CA 1.319 64.412 63.100 -0.011 0.000 0.880 40 P CB 0.243 31.937 31.700 -0.010 0.000 0.790 67 H N 0.717 119.869 119.070 0.137 0.000 2.792 67 H HA 0.556 5.116 4.556 0.005 0.000 0.298 67 H C -0.325 175.142 175.328 0.231 0.000 1.042 67 H CA -0.203 55.954 56.048 0.182 0.000 1.300 67 H CB 1.235 31.087 29.762 0.151 0.000 1.431 67 H HN 0.461 nan 8.280 nan 0.000 0.496 68 V N 1.958 122.119 119.914 0.412 0.000 3.267 68 V HA 0.616 4.739 4.120 0.005 0.000 0.317 68 V C -0.321 175.815 176.094 0.069 0.000 1.131 68 V CA -0.798 61.627 62.300 0.209 0.000 1.031 68 V CB 1.953 33.845 31.823 0.116 0.000 1.159 68 V HN 0.875 nan 8.190 nan 0.000 0.454 69 E N 0.767 120.847 120.200 -0.199 0.000 2.367 69 E HA 0.757 5.111 4.350 0.005 0.000 0.273 69 E C -1.752 174.745 176.600 -0.172 0.000 0.903 69 E CA -0.873 55.288 56.400 -0.398 0.000 0.764 69 E CB 2.441 31.692 29.700 -0.749 0.000 1.252 69 E HN 1.103 nan 8.360 nan 0.000 0.446 70 Y N -1.287 118.925 120.300 -0.148 0.000 2.662 70 Y HA 0.511 5.064 4.550 0.006 0.000 0.334 70 Y C -1.640 174.261 175.900 0.003 0.000 1.185 70 Y CA -1.136 56.918 58.100 -0.076 0.000 1.074 70 Y CB 0.985 39.385 38.460 -0.100 0.000 1.330 70 Y HN 0.780 nan 8.280 nan 0.000 0.458 71 E N 0.260 120.649 120.200 0.316 0.000 2.393 71 E HA 0.729 5.082 4.350 0.005 0.000 0.273 71 E C -1.310 175.507 176.600 0.361 0.000 0.918 71 E CA -1.072 55.518 56.400 0.316 0.000 0.773 71 E CB 2.895 32.719 29.700 0.207 0.000 1.275 71 E HN 0.840 nan 8.360 nan 0.000 0.451 72 T N -2.426 112.357 114.554 0.382 0.000 2.919 72 T HA 0.603 4.956 4.350 0.005 0.000 0.282 72 T C 1.093 175.942 174.700 0.247 0.000 1.020 72 T CA -0.283 62.044 62.100 0.379 0.000 0.994 72 T CB 1.360 70.490 68.868 0.437 0.000 1.180 72 T HN 0.594 nan 8.240 nan 0.000 0.566 73 A N 0.269 123.209 122.820 0.199 0.000 2.019 73 A HA -0.012 4.311 4.320 0.005 0.000 0.219 73 A C 2.183 179.828 177.584 0.101 0.000 1.164 73 A CA 1.256 53.362 52.037 0.116 0.000 0.644 73 A CB -0.770 18.269 19.000 0.065 0.000 0.805 73 A HN 0.850 nan 8.150 nan 0.000 0.449 74 K N -1.230 119.244 120.400 0.123 0.000 2.166 74 K HA 0.108 4.431 4.320 0.005 0.000 0.201 74 K C 0.492 177.123 176.600 0.052 0.000 1.052 74 K CA 0.578 56.918 56.287 0.088 0.000 0.969 74 K CB 0.181 32.739 32.500 0.098 0.000 0.761 74 K HN 0.356 nan 8.250 nan 0.000 0.459 75 R N -0.375 120.148 120.500 0.040 0.000 2.817 75 R HA 0.251 4.594 4.340 0.005 0.000 0.268 75 R C -1.059 175.146 176.300 -0.158 0.000 1.027 75 R CA -0.844 55.179 56.100 -0.127 0.000 0.928 75 R CB 1.434 31.500 30.300 -0.390 0.000 1.228 75 R HN 0.074 nan 8.270 nan 0.000 0.469 76 H N 1.263 120.184 119.070 -0.247 0.000 2.467 76 H HA 0.333 4.892 4.556 0.005 0.000 0.326 76 H C -1.308 173.841 175.328 -0.298 0.000 1.094 76 H CA -0.206 55.796 56.048 -0.077 0.000 1.253 76 H CB 0.772 30.637 29.762 0.171 0.000 1.439 76 H HN 0.460 nan 8.280 nan 0.000 0.479 77 Y N 1.774 121.686 120.300 -0.647 0.000 2.446 77 Y HA 0.261 4.814 4.550 0.005 0.000 0.345 77 Y C 0.147 175.695 175.900 -0.587 0.000 0.984 77 Y CA -0.679 57.064 58.100 -0.594 0.000 1.058 77 Y CB 2.251 40.290 38.460 -0.701 0.000 1.220 77 Y HN 0.468 nan 8.280 nan 0.000 0.455 78 S N 1.620 117.327 115.700 0.010 0.000 2.449 78 S HA 0.314 4.788 4.470 0.005 0.000 0.310 78 S C -1.527 173.210 174.600 0.229 0.000 1.096 78 S CA -0.623 57.766 58.200 0.314 0.000 1.095 78 S CB 0.276 63.857 63.200 0.635 0.000 1.007 78 S HN 0.710 nan 8.310 nan 0.000 0.474 79 H N 1.765 120.909 119.070 0.123 0.000 2.609 79 H HA 0.632 5.192 4.556 0.006 0.000 0.344 79 H C -0.757 174.616 175.328 0.074 0.000 1.040 79 H CA -0.930 55.158 56.048 0.067 0.000 1.216 79 H CB 0.924 30.716 29.762 0.051 0.000 1.529 79 H HN 0.450 nan 8.280 nan 0.000 0.519 80 V N 2.589 122.461 119.914 -0.070 0.000 2.370 80 V HA 0.290 4.413 4.120 0.005 0.000 0.283 80 V C -0.204 175.883 176.094 -0.012 0.000 1.023 80 V CA -0.928 61.301 62.300 -0.119 0.000 0.857 80 V CB 1.322 32.938 31.823 -0.346 0.000 0.985 80 V HN 0.844 nan 8.190 nan 0.000 0.443 81 D N 4.691 125.166 120.400 0.125 0.000 2.380 81 D HA 0.320 4.963 4.640 0.005 0.000 0.230 81 D C -0.056 176.229 176.300 -0.025 0.000 1.154 81 D CA -0.118 53.943 54.000 0.103 0.000 0.859 81 D CB 0.589 41.467 40.800 0.129 0.000 1.045 81 D HN 0.842 nan 8.370 nan 0.000 0.495 82 C N 6.534 125.782 119.300 -0.085 0.000 2.566 82 C HA 0.181 4.644 4.460 0.005 0.000 0.393 82 C C -0.734 174.112 174.990 -0.239 0.000 1.309 82 C CA -1.101 57.821 59.018 -0.160 0.000 1.801 82 C CB 0.448 28.063 27.740 -0.209 0.000 2.493 82 C HN 0.652 nan 8.230 nan 0.000 0.575 83 P HA -0.021 nan 4.420 nan 0.000 0.216 83 P C 1.390 178.222 177.300 -0.779 0.000 1.150 83 P CA 2.585 65.320 63.100 -0.608 0.000 0.843 83 P CB 0.046 31.154 31.700 -0.986 0.000 0.787 84 G N -3.047 105.430 108.800 -0.539 0.000 2.179 84 G HA2 -0.227 3.736 3.960 0.005 0.000 0.260 84 G HA3 -0.227 3.736 3.960 0.005 0.000 0.260 84 G C 0.225 175.023 174.900 -0.169 0.000 0.977 84 G CA 0.015 44.919 45.100 -0.327 0.000 0.641 84 G HN 0.369 nan 8.290 nan 0.000 0.533 85 H N -0.120 118.948 119.070 -0.002 0.000 2.679 85 H HA 0.549 5.108 4.556 0.005 0.000 0.369 85 H C 1.747 177.172 175.328 0.162 0.000 1.178 85 H CA 0.195 56.289 56.048 0.078 0.000 1.419 85 H CB 0.724 30.540 29.762 0.090 0.000 1.458 85 H HN 0.253 nan 8.280 nan 0.000 0.605 86 A N 1.763 124.737 122.820 0.256 0.000 1.940 86 A HA -0.212 4.111 4.320 0.005 0.000 0.219 86 A C 1.730 179.420 177.584 0.176 0.000 1.176 86 A CA 1.820 53.963 52.037 0.176 0.000 0.631 86 A CB -0.455 18.618 19.000 0.121 0.000 0.814 86 A HN 0.831 nan 8.150 nan 0.000 0.446 87 D N -2.248 118.285 120.400 0.222 0.000 2.363 87 D HA -0.105 4.539 4.640 0.005 0.000 0.220 87 D C 0.649 176.982 176.300 0.054 0.000 0.994 87 D CA 0.607 54.680 54.000 0.122 0.000 0.890 87 D CB -0.390 40.456 40.800 0.076 0.000 0.906 87 D HN 0.562 nan 8.370 nan 0.000 0.530 88 Y N 0.013 120.360 120.300 0.079 0.000 2.555 88 Y HA 0.217 4.770 4.550 0.006 0.000 0.259 88 Y C 1.749 177.662 175.900 0.022 0.000 1.179 88 Y CA -0.812 57.317 58.100 0.048 0.000 1.230 88 Y CB 0.115 38.595 38.460 0.032 0.000 1.146 88 Y HN -0.129 nan 8.280 nan 0.000 0.526 89 I N 0.989 121.647 120.570 0.147 0.000 2.185 89 I HA -0.354 3.819 4.170 0.005 0.000 0.246 89 I C 1.954 178.120 176.117 0.081 0.000 1.088 89 I CA 1.907 63.261 61.300 0.090 0.000 1.347 89 I CB -0.132 37.914 38.000 0.076 0.000 1.041 89 I HN 0.062 nan 8.210 nan 0.000 0.415 90 K N 0.175 120.632 120.400 0.095 0.000 2.211 90 K HA -0.108 4.216 4.320 0.005 0.000 0.203 90 K C 1.803 178.464 176.600 0.100 0.000 1.050 90 K CA 1.349 57.713 56.287 0.128 0.000 0.945 90 K CB -0.322 32.244 32.500 0.110 0.000 0.732 90 K HN 0.510 nan 8.250 nan 0.000 0.451 91 N N 0.957 119.709 118.700 0.086 0.000 2.250 91 N HA -0.124 4.619 4.740 0.005 0.000 0.181 91 N C 1.796 177.341 175.510 0.058 0.000 1.017 91 N CA 0.897 54.000 53.050 0.088 0.000 0.866 91 N CB -0.036 38.539 38.487 0.147 0.000 0.985 91 N HN 0.218 nan 8.380 nan 0.000 0.429 92 M N 0.968 120.591 119.600 0.037 0.000 2.132 92 M HA -0.035 4.448 4.480 0.005 0.000 0.263 92 M C 1.898 178.186 176.300 -0.021 0.000 1.065 92 M CA 1.166 56.444 55.300 -0.036 0.000 1.122 92 M CB 0.020 32.556 32.600 -0.107 0.000 1.365 92 M HN -0.035 nan 8.290 nan 0.000 0.411 93 I N 0.321 120.899 120.570 0.013 0.000 2.127 93 I HA -0.334 3.840 4.170 0.005 0.000 0.241 93 I C 2.524 178.668 176.117 0.044 0.000 1.075 93 I CA 2.146 63.459 61.300 0.022 0.000 1.334 93 I CB -0.768 37.265 38.000 0.054 0.000 1.040 93 I HN 0.516 nan 8.210 nan 0.000 0.405 94 T N -1.730 112.864 114.554 0.067 0.000 2.904 94 T HA -0.033 4.320 4.350 0.005 0.000 0.267 94 T C 1.945 176.666 174.700 0.035 0.000 1.059 94 T CA 0.977 63.115 62.100 0.064 0.000 1.137 94 T CB -0.979 67.932 68.868 0.072 0.000 0.879 94 T HN 0.429 nan 8.240 nan 0.000 0.467 95 G N 1.343 110.151 108.800 0.013 0.000 2.404 95 G HA2 0.110 4.073 3.960 0.005 0.000 0.215 95 G HA3 0.110 4.073 3.960 0.005 0.000 0.215 95 G C 1.929 176.811 174.900 -0.029 0.000 1.174 95 G CA 0.697 45.784 45.100 -0.023 0.000 0.780 95 G HN 0.714 nan 8.290 nan 0.000 0.537 96 A N 1.076 123.878 122.820 -0.030 0.000 1.969 96 A HA 0.337 4.660 4.320 0.005 0.000 0.218 96 A C 2.724 180.312 177.584 0.007 0.000 1.169 96 A CA 1.967 53.990 52.037 -0.023 0.000 0.635 96 A CB -0.611 18.372 19.000 -0.029 0.000 0.810 96 A HN 0.774 nan 8.150 nan 0.000 0.445 97 A N -1.390 121.441 122.820 0.018 0.000 2.070 97 A HA -0.106 4.218 4.320 0.005 0.000 0.220 97 A C 1.911 179.518 177.584 0.039 0.000 1.159 97 A CA 1.741 53.797 52.037 0.032 0.000 0.656 97 A CB -0.241 18.786 19.000 0.045 0.000 0.800 97 A HN 0.493 nan 8.150 nan 0.000 0.453 98 Q N -1.101 118.721 119.800 0.037 0.000 2.247 98 Q HA 0.370 4.713 4.340 0.005 0.000 0.204 98 Q C 0.082 176.111 176.000 0.049 0.000 0.872 98 Q CA 0.011 55.844 55.803 0.050 0.000 0.951 98 Q CB 0.195 28.970 28.738 0.062 0.000 1.099 98 Q HN 0.663 nan 8.270 nan 0.000 0.501 99 M N 0.226 119.845 119.600 0.032 0.000 2.249 99 M HA 0.112 4.596 4.480 0.005 0.000 0.351 99 M C 0.140 176.474 176.300 0.055 0.000 1.180 99 M CA 0.028 55.345 55.300 0.028 0.000 1.127 99 M CB 0.986 33.586 32.600 0.000 0.000 1.546 99 M HN -0.007 nan 8.290 nan 0.000 0.461 100 D N 1.313 121.750 120.400 0.063 0.000 2.354 100 D HA 0.230 4.873 4.640 0.005 0.000 0.209 100 D C 0.532 176.911 176.300 0.133 0.000 1.015 100 D CA 0.482 54.537 54.000 0.091 0.000 0.867 100 D CB 0.748 41.589 40.800 0.067 0.000 0.933 100 D HN 0.801 nan 8.370 nan 0.000 0.520 101 G N -0.320 108.541 108.800 0.102 0.000 2.579 101 G HA2 0.548 4.512 3.960 0.005 0.000 0.292 101 G HA3 0.548 4.512 3.960 0.005 0.000 0.292 101 G C -1.853 173.073 174.900 0.044 0.000 1.484 101 G CA -0.258 44.912 45.100 0.117 0.000 0.813 101 G HN 0.134 nan 8.290 nan 0.000 0.515 102 A N 0.277 123.111 122.820 0.023 0.000 2.401 102 A HA 0.848 5.172 4.320 0.005 0.000 0.310 102 A C -0.746 176.827 177.584 -0.019 0.000 1.075 102 A CA -0.665 51.354 52.037 -0.030 0.000 0.746 102 A CB 1.253 20.226 19.000 -0.044 0.000 1.277 102 A HN 0.776 nan 8.150 nan 0.000 0.425 103 I N 2.180 122.734 120.570 -0.027 0.000 2.307 103 I HA 0.229 4.402 4.170 0.005 0.000 0.289 103 I C -0.612 175.524 176.117 0.032 0.000 1.021 103 I CA -0.517 60.792 61.300 0.015 0.000 1.224 103 I CB 1.354 39.367 38.000 0.022 0.000 1.376 103 I HN 0.554 nan 8.210 nan 0.000 0.470 104 L N 9.060 130.308 121.223 0.042 0.000 2.260 104 L HA 0.399 4.742 4.340 0.005 0.000 0.289 104 L C -0.393 176.549 176.870 0.120 0.000 1.057 104 L CA -0.035 54.842 54.840 0.063 0.000 0.811 104 L CB 1.026 43.101 42.059 0.027 0.000 1.184 104 L HN 0.276 nan 8.230 nan 0.000 0.429 105 V N 6.213 126.216 119.914 0.149 0.000 2.407 105 V HA 0.502 4.625 4.120 0.005 0.000 0.278 105 V C -0.209 176.019 176.094 0.223 0.000 1.037 105 V CA -0.525 61.899 62.300 0.207 0.000 0.900 105 V CB 1.501 33.452 31.823 0.212 0.000 0.983 105 V HN 0.537 nan 8.190 nan 0.000 0.459 106 V N 3.707 123.731 119.914 0.184 0.000 2.525 106 V HA 0.352 4.476 4.120 0.005 0.000 0.299 106 V C 0.147 176.228 176.094 -0.023 0.000 1.034 106 V CA -0.474 61.943 62.300 0.193 0.000 0.863 106 V CB 2.102 33.986 31.823 0.102 0.000 0.999 106 V HN 0.878 nan 8.190 nan 0.000 0.423 107 S N 3.564 119.057 115.700 -0.345 0.000 2.510 107 S HA 0.390 4.863 4.470 0.005 0.000 0.279 107 S C 1.391 175.828 174.600 -0.272 0.000 1.284 107 S CA 0.189 58.125 58.200 -0.440 0.000 1.059 107 S CB 1.279 63.987 63.200 -0.819 0.000 0.901 107 S HN 1.069 nan 8.310 nan 0.000 0.491 108 A N 4.869 127.581 122.820 -0.179 0.000 2.015 108 A HA 0.177 4.501 4.320 0.005 0.000 0.219 108 A C 2.179 179.696 177.584 -0.113 0.000 1.163 108 A CA 1.426 53.387 52.037 -0.126 0.000 0.646 108 A CB -0.869 18.068 19.000 -0.105 0.000 0.806 108 A HN 1.167 nan 8.150 nan 0.000 0.448 109 A N -0.915 121.826 122.820 -0.132 0.000 2.123 109 A HA 0.022 4.346 4.320 0.005 0.000 0.214 109 A C 1.467 178.992 177.584 -0.097 0.000 1.152 109 A CA 1.340 53.317 52.037 -0.100 0.000 0.728 109 A CB -0.061 18.884 19.000 -0.092 0.000 0.814 109 A HN 0.499 nan 8.150 nan 0.000 0.464 110 D N -1.670 118.643 120.400 -0.145 0.000 2.473 110 D HA 0.310 4.953 4.640 0.005 0.000 0.242 110 D C 1.122 177.387 176.300 -0.059 0.000 1.106 110 D CA 0.936 54.879 54.000 -0.095 0.000 0.854 110 D CB 0.520 41.266 40.800 -0.090 0.000 1.192 110 D HN 0.509 nan 8.370 nan 0.000 0.503 111 G N 2.209 110.963 108.800 -0.077 0.000 2.855 111 G HA2 -0.207 3.756 3.960 0.005 0.000 0.352 111 G HA3 -0.207 3.756 3.960 0.005 0.000 0.352 111 G C -2.770 172.155 174.900 0.043 0.000 1.415 111 G CA -1.052 44.035 45.100 -0.023 0.000 0.871 111 G HN -0.052 nan 8.290 nan 0.000 0.543 112 P HA 0.343 nan 4.420 nan 0.000 0.265 112 P C 0.208 177.486 177.300 -0.038 0.000 1.193 112 P CA 0.311 63.433 63.100 0.037 0.000 0.765 112 P CB 0.485 32.203 31.700 0.031 0.000 0.823 113 M N 4.497 124.007 119.600 -0.150 0.000 2.775 113 M HA 0.334 4.817 4.480 0.005 0.000 0.296 113 M C -1.712 174.442 176.300 -0.243 0.000 1.248 113 M CA -2.614 52.461 55.300 -0.375 0.000 0.800 113 M CB 0.597 32.535 32.600 -1.104 0.000 1.765 113 M HN 0.029 nan 8.290 nan 0.000 0.472 114 P HA -0.159 nan 4.420 nan 0.000 0.216 114 P C 1.061 178.360 177.300 -0.001 0.000 1.154 114 P CA 1.732 64.824 63.100 -0.014 0.000 0.865 114 P CB 0.158 31.886 31.700 0.045 0.000 0.789 115 Q N -1.621 118.239 119.800 0.100 0.000 2.224 115 Q HA -0.086 4.258 4.340 0.005 0.000 0.203 115 Q C 1.960 177.730 176.000 -0.383 0.000 0.970 115 Q CA 1.423 57.083 55.803 -0.238 0.000 0.865 115 Q CB -0.627 27.863 28.738 -0.414 0.000 0.922 115 Q HN 0.289 nan 8.270 nan 0.000 0.445 116 T N 0.711 115.168 114.554 -0.162 0.000 2.684 116 T HA -0.174 4.179 4.350 0.005 0.000 0.267 116 T C 1.685 176.347 174.700 -0.064 0.000 1.036 116 T CA 1.315 63.357 62.100 -0.097 0.000 1.148 116 T CB -0.116 68.738 68.868 -0.024 0.000 0.863 116 T HN 0.286 nan 8.240 nan 0.000 0.436 117 R N 0.647 121.120 120.500 -0.045 0.000 2.073 117 R HA 0.016 4.359 4.340 0.005 0.000 0.229 117 R C 2.646 178.831 176.300 -0.192 0.000 1.120 117 R CA 1.127 57.199 56.100 -0.048 0.000 0.967 117 R CB -0.228 30.125 30.300 0.089 0.000 0.862 117 R HN 0.489 nan 8.270 nan 0.000 0.436 118 E N 0.699 120.831 120.200 -0.114 0.000 2.058 118 E HA -0.228 4.126 4.350 0.005 0.000 0.194 118 E C 1.662 178.277 176.600 0.024 0.000 0.997 118 E CA 1.445 57.808 56.400 -0.063 0.000 0.801 118 E CB -0.013 29.681 29.700 -0.009 0.000 0.746 118 E HN 0.589 nan 8.360 nan 0.000 0.450 119 H N -0.470 118.556 119.070 -0.073 0.000 2.423 119 H HA -0.079 4.480 4.556 0.005 0.000 0.297 119 H C 2.169 177.461 175.328 -0.060 0.000 1.075 119 H CA 0.608 56.621 56.048 -0.058 0.000 1.342 119 H CB 0.271 30.008 29.762 -0.042 0.000 1.395 119 H HN 0.210 nan 8.280 nan 0.000 0.530 120 I N 0.949 121.535 120.570 0.027 0.000 2.315 120 I HA -0.228 3.946 4.170 0.005 0.000 0.248 120 I C 2.424 178.501 176.117 -0.068 0.000 1.117 120 I CA 0.928 62.248 61.300 0.033 0.000 1.404 120 I CB -0.760 37.253 38.000 0.021 0.000 1.071 120 I HN 0.361 nan 8.210 nan 0.000 0.419 121 L N 0.201 121.218 121.223 -0.344 0.000 2.027 121 L HA -0.203 4.140 4.340 0.005 0.000 0.206 121 L C 2.548 179.354 176.870 -0.108 0.000 1.074 121 L CA 1.489 56.129 54.840 -0.334 0.000 0.745 121 L CB -0.180 41.662 42.059 -0.362 0.000 0.898 121 L HN 0.176 nan 8.230 nan 0.000 0.433 122 L N -0.348 120.839 121.223 -0.060 0.000 2.046 122 L HA -0.200 4.143 4.340 0.005 0.000 0.208 122 L C 2.840 179.709 176.870 -0.002 0.000 1.077 122 L CA 1.170 55.991 54.840 -0.032 0.000 0.747 122 L CB -0.701 41.346 42.059 -0.021 0.000 0.896 122 L HN 0.309 nan 8.230 nan 0.000 0.432 123 A N -0.349 122.503 122.820 0.053 0.000 1.902 123 A HA -0.189 4.134 4.320 0.005 0.000 0.217 123 A C 2.395 180.066 177.584 0.145 0.000 1.181 123 A CA 1.300 53.415 52.037 0.129 0.000 0.623 123 A CB -0.379 18.753 19.000 0.220 0.000 0.818 123 A HN 0.235 nan 8.150 nan 0.000 0.443 124 R N -0.256 120.288 120.500 0.073 0.000 2.066 124 R HA -0.095 4.248 4.340 0.005 0.000 0.232 124 R C 2.242 178.486 176.300 -0.093 0.000 1.131 124 R CA 1.631 57.648 56.100 -0.138 0.000 0.955 124 R CB -0.734 29.416 30.300 -0.251 0.000 0.851 124 R HN 0.751 nan 8.270 nan 0.000 0.432 125 Q N 0.379 120.142 119.800 -0.061 0.000 2.226 125 Q HA -0.074 4.270 4.340 0.005 0.000 0.204 125 Q C 1.754 177.723 176.000 -0.052 0.000 0.975 125 Q CA 1.505 57.272 55.803 -0.060 0.000 0.866 125 Q CB 0.108 28.809 28.738 -0.062 0.000 0.915 125 Q HN 0.281 nan 8.270 nan 0.000 0.440 126 V N -4.270 115.626 119.914 -0.030 0.000 3.621 126 V HA 0.445 4.568 4.120 0.005 0.000 0.285 126 V C 0.974 177.068 176.094 -0.000 0.000 1.346 126 V CA 0.437 62.728 62.300 -0.015 0.000 1.104 126 V CB -0.080 31.740 31.823 -0.004 0.000 0.913 126 V HN 0.325 nan 8.190 nan 0.000 0.432 127 G N 0.573 109.368 108.800 -0.007 0.000 2.160 127 G HA2 -0.213 3.750 3.960 0.005 0.000 0.244 127 G HA3 -0.213 3.750 3.960 0.005 0.000 0.244 127 G C 0.053 174.983 174.900 0.049 0.000 1.022 127 G CA 0.080 45.180 45.100 -0.001 0.000 0.741 127 G HN 0.838 nan 8.290 nan 0.000 0.508 128 V N 1.777 121.756 119.914 0.109 0.000 2.475 128 V HA 0.077 4.200 4.120 0.005 0.000 0.292 128 V C 0.467 176.670 176.094 0.182 0.000 1.003 128 V CA 0.033 62.419 62.300 0.144 0.000 1.120 128 V CB 0.963 32.885 31.823 0.165 0.000 0.937 128 V HN 0.358 nan 8.190 nan 0.000 0.476 129 P HA -0.073 nan 4.420 nan 0.000 0.219 129 P C -0.261 176.828 177.300 -0.351 0.000 1.150 129 P CA 1.263 64.330 63.100 -0.055 0.000 0.814 129 P CB 0.272 32.016 31.700 0.073 0.000 0.787 130 Y N -1.426 118.932 120.300 0.096 0.000 2.571 130 Y HA 0.446 5.000 4.550 0.006 0.000 0.341 130 Y C 0.148 176.032 175.900 -0.027 0.000 1.076 130 Y CA -1.191 56.935 58.100 0.044 0.000 1.029 130 Y CB 1.554 39.964 38.460 -0.083 0.000 1.308 130 Y HN -0.303 nan 8.280 nan 0.000 0.461 131 I N 3.044 123.678 120.570 0.106 0.000 2.465 131 I HA 0.501 4.675 4.170 0.005 0.000 0.291 131 I C -0.918 175.263 176.117 0.106 0.000 1.014 131 I CA -0.954 60.304 61.300 -0.069 0.000 1.093 131 I CB 1.634 39.353 38.000 -0.469 0.000 1.267 131 I HN 0.302 nan 8.210 nan 0.000 0.431 132 V N 6.496 126.449 119.914 0.064 0.000 2.540 132 V HA 0.479 4.602 4.120 0.005 0.000 0.302 132 V C -0.069 176.042 176.094 0.027 0.000 1.035 132 V CA -0.743 61.580 62.300 0.038 0.000 0.873 132 V CB 2.602 34.480 31.823 0.093 0.000 0.992 132 V HN 0.432 nan 8.190 nan 0.000 0.428 133 V N 4.941 124.861 119.914 0.010 0.000 2.472 133 V HA 0.474 4.597 4.120 0.005 0.000 0.290 133 V C -0.709 175.457 176.094 0.120 0.000 1.037 133 V CA -0.505 61.824 62.300 0.049 0.000 0.908 133 V CB 1.602 33.426 31.823 0.001 0.000 0.985 133 V HN 0.710 nan 8.190 nan 0.000 0.454 134 F N 5.546 125.493 119.950 -0.005 0.000 2.430 134 F HA 0.533 5.063 4.527 0.005 0.000 0.362 134 F C -0.003 175.802 175.800 0.008 0.000 1.103 134 F CA -0.807 57.193 58.000 0.000 0.000 1.045 134 F CB 1.416 40.416 39.000 0.000 0.000 1.276 134 F HN 0.492 nan 8.300 nan 0.000 0.444 135 M N 6.072 125.411 119.600 -0.434 0.000 2.266 135 M HA 0.202 4.685 4.480 0.005 0.000 0.340 135 M C -0.729 175.252 176.300 -0.531 0.000 1.486 135 M CA 0.109 55.215 55.300 -0.324 0.000 1.209 135 M CB -0.095 32.363 32.600 -0.237 0.000 1.714 135 M HN 0.664 nan 8.290 nan 0.000 0.459 136 N N 3.354 121.891 118.700 -0.271 0.000 2.447 136 N HA 0.328 5.071 4.740 0.005 0.000 0.271 136 N C -0.658 174.777 175.510 -0.123 0.000 1.226 136 N CA 0.066 53.029 53.050 -0.145 0.000 0.980 136 N CB 0.806 39.374 38.487 0.136 0.000 1.206 136 N HN 0.649 nan 8.380 nan 0.000 0.558 137 K N -1.020 119.328 120.400 -0.087 0.000 3.069 137 K HA -0.154 4.170 4.320 0.005 0.000 0.267 137 K C 0.883 177.413 176.600 -0.117 0.000 1.082 137 K CA 0.724 56.940 56.287 -0.118 0.000 0.782 137 K CB -2.358 30.075 32.500 -0.113 0.000 1.230 137 K HN 0.429 nan 8.250 nan 0.000 0.488 138 V N -1.239 118.619 119.914 -0.093 0.000 2.913 138 V HA -0.218 3.905 4.120 0.005 0.000 0.260 138 V C 2.097 178.189 176.094 -0.004 0.000 1.098 138 V CA 1.931 64.217 62.300 -0.024 0.000 1.121 138 V CB -0.332 31.523 31.823 0.054 0.000 0.714 138 V HN 0.409 nan 8.190 nan 0.000 0.487 139 D N 0.454 120.772 120.400 -0.137 0.000 2.309 139 D HA -0.215 4.428 4.640 0.005 0.000 0.212 139 D C 1.813 178.056 176.300 -0.096 0.000 0.968 139 D CA 1.425 55.312 54.000 -0.187 0.000 0.882 139 D CB -0.175 40.331 40.800 -0.491 0.000 0.918 139 D HN 0.534 nan 8.370 nan 0.000 0.503 140 M N 0.303 119.850 119.600 -0.089 0.000 2.441 140 M HA 0.127 4.611 4.480 0.005 0.000 0.244 140 M C -0.124 176.153 176.300 -0.040 0.000 1.122 140 M CA 0.128 55.389 55.300 -0.064 0.000 1.041 140 M CB 1.509 34.064 32.600 -0.074 0.000 1.438 140 M HN -0.211 nan 8.290 nan 0.000 0.484 141 V N 1.689 121.586 119.914 -0.028 0.000 2.443 141 V HA 0.160 4.283 4.120 0.005 0.000 0.293 141 V C -0.138 175.959 176.094 0.005 0.000 1.021 141 V CA -0.680 61.609 62.300 -0.018 0.000 0.848 141 V CB 1.540 33.344 31.823 -0.031 0.000 0.998 141 V HN 0.314 nan 8.190 nan 0.000 0.424 142 D N 1.698 122.101 120.400 0.006 0.000 2.431 142 D HA 0.036 4.679 4.640 0.005 0.000 0.213 142 D C 0.205 176.508 176.300 0.005 0.000 1.130 142 D CA -0.170 53.839 54.000 0.015 0.000 0.834 142 D CB 0.701 41.512 40.800 0.019 0.000 0.985 142 D HN 0.533 nan 8.370 nan 0.000 0.504 143 D N 1.522 121.920 120.400 -0.003 0.000 2.441 143 D HA 0.192 4.835 4.640 0.005 0.000 0.221 143 D C -1.677 174.617 176.300 -0.010 0.000 1.156 143 D CA -2.201 51.795 54.000 -0.007 0.000 0.896 143 D CB 1.838 42.632 40.800 -0.010 0.000 1.028 143 D HN -0.193 nan 8.370 nan 0.000 0.509 144 P HA -0.175 nan 4.420 nan 0.000 0.218 144 P C 0.962 178.253 177.300 -0.015 0.000 1.146 144 P CA 0.921 64.014 63.100 -0.012 0.000 0.813 144 P CB 0.294 31.987 31.700 -0.011 0.000 0.778 145 E N -0.804 119.388 120.200 -0.013 0.000 2.072 145 E HA -0.162 4.192 4.350 0.005 0.000 0.190 145 E C 1.810 178.401 176.600 -0.016 0.000 0.982 145 E CA 0.589 56.981 56.400 -0.013 0.000 0.803 145 E CB -0.481 29.213 29.700 -0.011 0.000 0.755 145 E HN 0.033 nan 8.360 nan 0.000 0.453 146 L N 0.913 122.126 121.223 -0.017 0.000 2.056 146 L HA -0.116 4.227 4.340 0.005 0.000 0.207 146 L C 2.034 178.888 176.870 -0.026 0.000 1.078 146 L CA 1.448 56.276 54.840 -0.021 0.000 0.749 146 L CB -0.366 41.679 42.059 -0.023 0.000 0.901 146 L HN 0.217 nan 8.230 nan 0.000 0.433 147 L N -0.635 120.571 121.223 -0.027 0.000 2.042 147 L HA -0.227 4.116 4.340 0.005 0.000 0.210 147 L C 2.235 179.085 176.870 -0.033 0.000 1.076 147 L CA 1.454 56.274 54.840 -0.035 0.000 0.749 147 L CB -0.899 41.141 42.059 -0.032 0.000 0.893 147 L HN 0.295 nan 8.230 nan 0.000 0.432 148 D N -0.072 120.312 120.400 -0.026 0.000 2.178 148 D HA -0.156 4.487 4.640 0.005 0.000 0.202 148 D C 2.088 178.376 176.300 -0.020 0.000 0.974 148 D CA 0.960 54.946 54.000 -0.023 0.000 0.841 148 D CB -0.030 40.760 40.800 -0.018 0.000 0.953 148 D HN 0.157 nan 8.370 nan 0.000 0.478 149 L N 0.568 121.780 121.223 -0.019 0.000 2.056 149 L HA -0.112 4.231 4.340 0.005 0.000 0.207 149 L C 2.191 179.051 176.870 -0.017 0.000 1.078 149 L CA 1.217 56.047 54.840 -0.016 0.000 0.749 149 L CB -0.393 41.657 42.059 -0.016 0.000 0.901 149 L HN -0.158 nan 8.230 nan 0.000 0.433 150 V N -0.160 119.740 119.914 -0.024 0.000 2.343 150 V HA -0.299 3.825 4.120 0.005 0.000 0.247 150 V C 2.589 178.671 176.094 -0.020 0.000 1.051 150 V CA 2.011 64.296 62.300 -0.025 0.000 1.036 150 V CB -0.611 31.187 31.823 -0.040 0.000 0.654 150 V HN 0.602 nan 8.190 nan 0.000 0.451 151 E N -0.313 119.872 120.200 -0.026 0.000 2.077 151 E HA -0.288 4.066 4.350 0.005 0.000 0.193 151 E C 2.261 178.854 176.600 -0.011 0.000 0.989 151 E CA 1.843 58.228 56.400 -0.024 0.000 0.800 151 E CB -0.168 29.514 29.700 -0.030 0.000 0.746 151 E HN 0.573 nan 8.360 nan 0.000 0.452 152 M N 0.514 120.109 119.600 -0.009 0.000 2.117 152 M HA -0.208 4.275 4.480 0.005 0.000 0.262 152 M C 1.740 178.043 176.300 0.004 0.000 1.065 152 M CA 1.789 57.087 55.300 -0.003 0.000 1.114 152 M CB -0.009 32.588 32.600 -0.005 0.000 1.361 152 M HN 0.078 nan 8.290 nan 0.000 0.408 153 E N -0.656 119.545 120.200 0.003 0.000 2.110 153 E HA -0.174 4.180 4.350 0.005 0.000 0.193 153 E C 1.937 178.552 176.600 0.025 0.000 0.988 153 E CA 1.541 57.948 56.400 0.011 0.000 0.804 153 E CB -0.150 29.554 29.700 0.006 0.000 0.745 153 E HN 0.405 nan 8.360 nan 0.000 0.458 154 V N 1.221 121.148 119.914 0.023 0.000 2.358 154 V HA -0.227 3.896 4.120 0.005 0.000 0.246 154 V C 2.237 178.359 176.094 0.047 0.000 1.047 154 V CA 1.652 63.974 62.300 0.038 0.000 1.035 154 V CB -0.451 31.386 31.823 0.023 0.000 0.658 154 V HN 0.182 nan 8.190 nan 0.000 0.452 155 R N 0.004 120.522 120.500 0.030 0.000 2.081 155 R HA -0.156 4.187 4.340 0.005 0.000 0.235 155 R C 2.069 178.398 176.300 0.048 0.000 1.131 155 R CA 1.724 57.846 56.100 0.037 0.000 0.960 155 R CB -0.429 29.883 30.300 0.020 0.000 0.856 155 R HN 0.517 nan 8.270 nan 0.000 0.436 156 D N 0.912 121.332 120.400 0.034 0.000 2.117 156 D HA -0.158 4.485 4.640 0.005 0.000 0.198 156 D C 1.871 178.191 176.300 0.034 0.000 0.982 156 D CA 0.738 54.753 54.000 0.024 0.000 0.828 156 D CB -0.239 40.566 40.800 0.010 0.000 0.967 156 D HN 0.140 nan 8.370 nan 0.000 0.464 157 L N 0.298 121.560 121.223 0.064 0.000 2.012 157 L HA -0.175 4.168 4.340 0.005 0.000 0.210 157 L C 2.218 179.210 176.870 0.203 0.000 1.073 157 L CA 1.161 56.073 54.840 0.120 0.000 0.748 157 L CB -0.181 41.969 42.059 0.151 0.000 0.891 157 L HN 0.015 nan 8.230 nan 0.000 0.431 158 L N -0.012 121.330 121.223 0.198 0.000 2.046 158 L HA -0.234 4.110 4.340 0.005 0.000 0.208 158 L C 2.430 179.443 176.870 0.238 0.000 1.077 158 L CA 1.244 56.253 54.840 0.282 0.000 0.747 158 L CB -0.852 41.332 42.059 0.209 0.000 0.896 158 L HN 0.394 nan 8.230 nan 0.000 0.432 159 N N -0.019 118.755 118.700 0.124 0.000 2.149 159 N HA -0.214 4.530 4.740 0.005 0.000 0.188 159 N C 1.860 177.367 175.510 -0.005 0.000 1.019 159 N CA 1.215 54.304 53.050 0.066 0.000 0.857 159 N CB -0.239 38.268 38.487 0.033 0.000 0.997 159 N HN 0.458 nan 8.380 nan 0.000 0.426 160 Q N -0.588 119.165 119.800 -0.079 0.000 2.135 160 Q HA -0.130 4.213 4.340 0.005 0.000 0.204 160 Q C 0.740 176.507 176.000 -0.389 0.000 0.981 160 Q CA 1.285 56.923 55.803 -0.275 0.000 0.856 160 Q CB -0.131 28.340 28.738 -0.445 0.000 0.902 160 Q HN 0.521 nan 8.270 nan 0.000 0.425 161 Y N 0.152 120.469 120.300 0.029 0.000 2.493 161 Y HA 0.102 4.655 4.550 0.005 0.000 0.275 161 Y C -0.117 175.713 175.900 -0.117 0.000 1.183 161 Y CA 0.167 58.255 58.100 -0.020 0.000 1.258 161 Y CB 0.225 38.703 38.460 0.031 0.000 1.108 161 Y HN 0.084 nan 8.280 nan 0.000 0.521 162 E N -1.689 118.512 120.200 0.002 0.000 2.957 162 E HA -0.235 4.118 4.350 0.005 0.000 0.287 162 E C -0.662 175.894 176.600 -0.074 0.000 0.976 162 E CA 0.093 56.460 56.400 -0.055 0.000 0.907 162 E CB -1.875 27.760 29.700 -0.108 0.000 1.456 162 E HN 0.245 nan 8.360 nan 0.000 0.421 163 F N 0.922 120.912 119.950 0.067 0.000 2.378 163 F HA 0.301 4.832 4.527 0.006 0.000 0.325 163 F C -1.527 174.309 175.800 0.060 0.000 1.097 163 F CA -2.136 55.898 58.000 0.057 0.000 1.079 163 F CB 0.513 39.564 39.000 0.085 0.000 1.240 163 F HN -0.242 nan 8.300 nan 0.000 0.519 164 P HA 0.096 nan 4.420 nan 0.000 0.230 164 P C 0.738 178.143 177.300 0.175 0.000 1.791 164 P CA 0.239 63.464 63.100 0.207 0.000 1.020 164 P CB -0.092 31.741 31.700 0.222 0.000 1.977 165 G N 2.430 111.322 108.800 0.153 0.000 2.503 165 G HA2 -0.257 3.706 3.960 0.005 0.000 0.221 165 G HA3 -0.257 3.706 3.960 0.005 0.000 0.221 165 G C 0.965 175.901 174.900 0.060 0.000 1.131 165 G CA 0.616 45.777 45.100 0.103 0.000 0.756 165 G HN 0.301 nan 8.290 nan 0.000 0.572 166 D N 0.072 120.508 120.400 0.060 0.000 2.349 166 D HA 0.049 4.692 4.640 0.005 0.000 0.224 166 D C 1.943 178.265 176.300 0.037 0.000 1.029 166 D CA 0.525 54.548 54.000 0.039 0.000 0.879 166 D CB 0.224 41.047 40.800 0.037 0.000 0.906 166 D HN 0.531 nan 8.370 nan 0.000 0.528 167 E N 0.109 120.344 120.200 0.058 0.000 2.434 167 E HA 0.038 4.392 4.350 0.005 0.000 0.207 167 E C 0.877 177.444 176.600 -0.055 0.000 0.929 167 E CA -0.118 56.319 56.400 0.061 0.000 1.001 167 E CB 1.027 30.826 29.700 0.165 0.000 1.016 167 E HN 0.056 nan 8.360 nan 0.000 0.502 168 V N 1.161 121.019 119.914 -0.093 0.000 2.763 168 V HA 0.143 4.266 4.120 0.005 0.000 0.306 168 V C -2.545 173.339 176.094 -0.349 0.000 1.059 168 V CA -1.729 60.353 62.300 -0.364 0.000 1.138 168 V CB 0.091 31.819 31.823 -0.158 0.000 0.940 168 V HN -0.145 nan 8.190 nan 0.000 0.489 169 P HA 0.431 nan 4.420 nan 0.000 0.275 169 P C -0.881 176.337 177.300 -0.136 0.000 1.227 169 P CA -0.202 62.746 63.100 -0.253 0.000 0.781 169 P CB 1.112 32.668 31.700 -0.240 0.000 0.906 170 V N 4.997 124.862 119.914 -0.081 0.000 2.357 170 V HA 0.257 4.380 4.120 0.005 0.000 0.281 170 V C -0.140 175.923 176.094 -0.052 0.000 1.015 170 V CA -0.419 61.846 62.300 -0.058 0.000 0.827 170 V CB 1.008 32.796 31.823 -0.059 0.000 1.018 170 V HN 0.362 nan 8.190 nan 0.000 0.432 171 I N 5.162 125.715 120.570 -0.029 0.000 2.353 171 I HA 0.473 4.646 4.170 0.005 0.000 0.293 171 I C 0.589 176.555 176.117 -0.252 0.000 0.992 171 I CA -0.108 61.174 61.300 -0.031 0.000 1.268 171 I CB 1.132 39.234 38.000 0.170 0.000 1.387 171 I HN 0.423 nan 8.210 nan 0.000 0.478 172 R N 4.460 124.832 120.500 -0.213 0.000 2.255 172 R HA 0.799 5.142 4.340 0.005 0.000 0.326 172 R C 0.120 176.280 176.300 -0.233 0.000 0.986 172 R CA -0.552 55.376 56.100 -0.286 0.000 0.847 172 R CB 1.546 31.766 30.300 -0.133 0.000 1.111 172 R HN 0.907 nan 8.270 nan 0.000 0.452 173 G N -0.064 108.505 108.800 -0.386 0.000 2.570 173 G HA2 0.318 4.282 3.960 0.005 0.000 0.310 173 G HA3 0.318 4.282 3.960 0.005 0.000 0.310 173 G C -1.537 173.446 174.900 0.138 0.000 1.266 173 G CA -0.414 44.745 45.100 0.098 0.000 0.825 173 G HN 0.350 nan 8.290 nan 0.000 0.483 174 S N -0.898 114.997 115.700 0.326 0.000 2.789 174 S HA 0.567 5.040 4.470 0.005 0.000 0.286 174 S C 1.025 175.672 174.600 0.078 0.000 1.153 174 S CA 0.690 58.888 58.200 -0.002 0.000 1.084 174 S CB 0.941 63.766 63.200 -0.626 0.000 1.036 174 S HN 1.657 nan 8.310 nan 0.000 0.484 175 A N 4.617 127.519 122.820 0.137 0.000 1.933 175 A HA 0.023 4.346 4.320 0.005 0.000 0.218 175 A C 1.879 179.396 177.584 -0.111 0.000 1.175 175 A CA 1.424 53.457 52.037 -0.006 0.000 0.628 175 A CB -0.636 18.352 19.000 -0.021 0.000 0.814 175 A HN 0.834 nan 8.150 nan 0.000 0.444 176 L N -0.063 121.081 121.223 -0.133 0.000 1.994 176 L HA -0.119 4.225 4.340 0.005 0.000 0.208 176 L C 2.347 179.081 176.870 -0.228 0.000 1.071 176 L CA 1.804 56.537 54.840 -0.178 0.000 0.745 176 L CB -0.495 41.464 42.059 -0.168 0.000 0.892 176 L HN 0.412 nan 8.230 nan 0.000 0.431 177 L N -0.761 120.272 121.223 -0.317 0.000 2.083 177 L HA -0.188 4.155 4.340 0.005 0.000 0.209 177 L C 2.653 179.427 176.870 -0.160 0.000 1.083 177 L CA 1.150 55.781 54.840 -0.348 0.000 0.752 177 L CB -1.055 40.508 42.059 -0.827 0.000 0.899 177 L HN 0.405 nan 8.230 nan 0.000 0.433 178 A N 0.154 122.926 122.820 -0.081 0.000 1.898 178 A HA -0.212 4.112 4.320 0.005 0.000 0.216 178 A C 2.214 179.710 177.584 -0.148 0.000 1.181 178 A CA 1.538 53.570 52.037 -0.008 0.000 0.620 178 A CB -0.627 18.384 19.000 0.017 0.000 0.819 178 A HN 0.321 nan 8.150 nan 0.000 0.442 179 L N 0.078 121.146 121.223 -0.259 0.000 2.083 179 L HA -0.124 4.219 4.340 0.005 0.000 0.209 179 L C 2.203 178.717 176.870 -0.593 0.000 1.083 179 L CA 2.579 57.125 54.840 -0.491 0.000 0.752 179 L CB -0.620 41.132 42.059 -0.512 0.000 0.899 179 L HN 0.597 nan 8.230 nan 0.000 0.433 180 E N -1.066 118.927 120.200 -0.345 0.000 2.058 180 E HA -0.328 4.026 4.350 0.005 0.000 0.194 180 E C 2.163 178.689 176.600 -0.123 0.000 0.997 180 E CA 1.353 57.629 56.400 -0.207 0.000 0.801 180 E CB -0.090 29.531 29.700 -0.132 0.000 0.746 180 E HN 0.561 nan 8.360 nan 0.000 0.450 181 Q N -0.076 119.671 119.800 -0.087 0.000 2.084 181 Q HA -0.157 4.186 4.340 0.005 0.000 0.202 181 Q C 1.919 177.912 176.000 -0.011 0.000 0.978 181 Q CA 1.816 57.613 55.803 -0.010 0.000 0.844 181 Q CB -0.098 28.667 28.738 0.046 0.000 0.898 181 Q HN 0.280 nan 8.270 nan 0.000 0.426 182 M N -0.979 118.573 119.600 -0.080 0.000 2.296 182 M HA -0.085 4.398 4.480 0.005 0.000 0.265 182 M C 1.839 178.160 176.300 0.035 0.000 1.064 182 M CA 1.538 56.830 55.300 -0.013 0.000 1.109 182 M CB -1.154 31.431 32.600 -0.025 0.000 1.396 182 M HN 0.422 nan 8.290 nan 0.000 0.430 183 H N -0.571 118.392 119.070 -0.178 0.000 2.395 183 H HA 0.002 4.562 4.556 0.005 0.000 0.299 183 H C 2.276 177.580 175.328 -0.041 0.000 1.070 183 H CA 0.790 56.744 56.048 -0.156 0.000 1.356 183 H CB 0.306 29.936 29.762 -0.220 0.000 1.401 183 H HN 0.334 nan 8.280 nan 0.000 0.524 184 R N 0.192 120.751 120.500 0.097 0.000 2.073 184 R HA -0.041 4.303 4.340 0.005 0.000 0.229 184 R C 0.324 176.664 176.300 0.067 0.000 1.120 184 R CA 0.914 57.052 56.100 0.064 0.000 0.967 184 R CB 0.143 30.470 30.300 0.044 0.000 0.862 184 R HN 0.101 nan 8.270 nan 0.000 0.436 185 N N -0.352 118.394 118.700 0.076 0.000 2.640 185 N HA 0.173 4.916 4.740 0.005 0.000 0.262 185 N C -2.485 173.088 175.510 0.106 0.000 1.174 185 N CA -2.072 51.027 53.050 0.081 0.000 0.791 185 N CB 1.655 40.182 38.487 0.066 0.000 1.279 185 N HN -0.263 nan 8.380 nan 0.000 0.535 186 P HA -0.053 nan 4.420 nan 0.000 0.226 186 P C 0.223 177.601 177.300 0.130 0.000 1.146 186 P CA 1.184 64.388 63.100 0.174 0.000 0.773 186 P CB 0.296 32.103 31.700 0.178 0.000 0.772 187 K N -1.796 118.664 120.400 0.101 0.000 2.404 187 K HA 0.105 4.428 4.320 0.005 0.000 0.194 187 K C 0.307 176.964 176.600 0.096 0.000 1.023 187 K CA 0.110 56.450 56.287 0.087 0.000 1.094 187 K CB -0.264 32.275 32.500 0.065 0.000 0.841 187 K HN 0.038 nan 8.250 nan 0.000 0.523 188 T N 2.890 117.507 114.554 0.105 0.000 2.800 188 T HA -0.028 4.325 4.350 0.005 0.000 0.283 188 T C 0.291 175.081 174.700 0.150 0.000 0.999 188 T CA 0.689 62.856 62.100 0.111 0.000 1.176 188 T CB 0.207 69.142 68.868 0.111 0.000 0.973 188 T HN 0.171 nan 8.240 nan 0.000 0.519 189 R N 1.788 122.364 120.500 0.126 0.000 2.782 189 R HA 0.461 4.805 4.340 0.005 0.000 0.258 189 R C 0.501 176.872 176.300 0.120 0.000 1.055 189 R CA -1.150 55.031 56.100 0.135 0.000 1.065 189 R CB 1.293 31.622 30.300 0.048 0.000 1.172 189 R HN 0.518 nan 8.270 nan 0.000 0.510 190 R N 0.320 120.826 120.500 0.010 0.000 2.583 190 R HA -0.045 4.298 4.340 0.005 0.000 0.274 190 R C 0.488 176.748 176.300 -0.067 0.000 0.998 190 R CA 1.798 57.824 56.100 -0.123 0.000 1.081 190 R CB 0.077 29.973 30.300 -0.673 0.000 0.940 190 R HN 0.927 nan 8.270 nan 0.000 0.413 191 G N 3.099 111.892 108.800 -0.011 0.000 2.195 191 G HA2 -0.272 3.691 3.960 0.005 0.000 0.246 191 G HA3 -0.272 3.691 3.960 0.005 0.000 0.246 191 G C 0.551 175.451 174.900 -0.000 0.000 0.984 191 G CA 0.423 45.511 45.100 -0.021 0.000 0.633 191 G HN 0.738 nan 8.290 nan 0.000 0.525 192 E N -0.302 119.915 120.200 0.027 0.000 2.276 192 E HA 0.087 4.440 4.350 0.005 0.000 0.193 192 E C 0.757 177.378 176.600 0.035 0.000 0.983 192 E CA 0.203 56.621 56.400 0.030 0.000 0.861 192 E CB 0.354 30.081 29.700 0.044 0.000 0.817 192 E HN 0.412 nan 8.360 nan 0.000 0.485 193 N N 0.811 119.541 118.700 0.051 0.000 2.310 193 N HA -0.021 4.722 4.740 0.005 0.000 0.292 193 N C 0.444 175.954 175.510 -0.001 0.000 1.049 193 N CA 0.041 53.118 53.050 0.045 0.000 0.849 193 N CB 1.923 40.469 38.487 0.099 0.000 1.532 193 N HN 0.027 nan 8.380 nan 0.000 0.479 194 E N 2.505 122.628 120.200 -0.128 0.000 2.160 194 E HA -0.167 4.187 4.350 0.005 0.000 0.195 194 E C 0.557 176.949 176.600 -0.346 0.000 0.991 194 E CA 1.168 57.384 56.400 -0.306 0.000 0.810 194 E CB -0.131 29.251 29.700 -0.531 0.000 0.742 194 E HN 0.685 nan 8.360 nan 0.000 0.466 195 W N 0.859 122.181 121.300 0.036 0.000 2.443 195 W HA 0.033 4.696 4.660 0.005 0.000 0.296 195 W C 2.406 178.947 176.519 0.037 0.000 1.202 195 W CA 0.223 57.589 57.345 0.034 0.000 1.312 195 W CB -0.226 29.241 29.460 0.011 0.000 1.120 195 W HN -0.102 nan 8.180 nan 0.000 0.536 196 V N 0.722 120.771 119.914 0.225 0.000 2.490 196 V HA -0.274 3.849 4.120 0.005 0.000 0.250 196 V C 1.554 177.754 176.094 0.176 0.000 1.061 196 V CA 1.972 64.355 62.300 0.139 0.000 1.064 196 V CB -0.731 31.180 31.823 0.147 0.000 0.670 196 V HN 0.085 nan 8.190 nan 0.000 0.461 197 D N -0.262 120.255 120.400 0.194 0.000 2.219 197 D HA -0.090 4.553 4.640 0.005 0.000 0.205 197 D C 2.210 178.627 176.300 0.195 0.000 0.970 197 D CA 0.701 54.842 54.000 0.235 0.000 0.851 197 D CB -0.112 40.750 40.800 0.104 0.000 0.943 197 D HN 0.287 nan 8.370 nan 0.000 0.488 198 K N 0.427 120.919 120.400 0.153 0.000 2.217 198 K HA -0.001 4.323 4.320 0.005 0.000 0.202 198 K C 1.909 178.637 176.600 0.213 0.000 1.051 198 K CA 0.198 56.601 56.287 0.194 0.000 0.952 198 K CB 0.031 32.687 32.500 0.261 0.000 0.736 198 K HN 0.217 nan 8.250 nan 0.000 0.453 199 I N -0.956 119.666 120.570 0.086 0.000 2.353 199 I HA -0.189 3.984 4.170 0.005 0.000 0.248 199 I C 2.011 178.019 176.117 -0.182 0.000 1.119 199 I CA 0.890 62.099 61.300 -0.152 0.000 1.417 199 I CB -1.075 36.724 38.000 -0.335 0.000 1.078 199 I HN 0.181 nan 8.210 nan 0.000 0.421 200 W N 1.641 122.937 121.300 -0.006 0.000 2.402 200 W HA -0.128 4.535 4.660 0.006 0.000 0.286 200 W C 2.560 179.084 176.519 0.009 0.000 1.221 200 W CA 0.560 57.899 57.345 -0.009 0.000 1.257 200 W CB -0.129 29.331 29.460 -0.001 0.000 1.120 200 W HN 0.171 nan 8.180 nan 0.000 0.551 201 E N -0.077 120.268 120.200 0.242 0.000 2.106 201 E HA -0.239 4.114 4.350 0.005 0.000 0.192 201 E C 2.027 178.711 176.600 0.140 0.000 0.984 201 E CA 1.223 57.725 56.400 0.171 0.000 0.806 201 E CB -0.369 29.415 29.700 0.140 0.000 0.750 201 E HN 0.157 nan 8.360 nan 0.000 0.458 202 L N 0.863 122.156 121.223 0.118 0.000 2.027 202 L HA -0.140 4.204 4.340 0.005 0.000 0.206 202 L C 2.011 178.888 176.870 0.012 0.000 1.074 202 L CA 1.483 56.364 54.840 0.069 0.000 0.745 202 L CB -0.376 41.663 42.059 -0.033 0.000 0.898 202 L HN 0.103 nan 8.230 nan 0.000 0.433 203 L N -0.471 120.737 121.223 -0.024 0.000 2.046 203 L HA -0.222 4.122 4.340 0.005 0.000 0.208 203 L C 2.224 179.171 176.870 0.128 0.000 1.077 203 L CA 1.354 56.191 54.840 -0.005 0.000 0.747 203 L CB -0.784 41.259 42.059 -0.027 0.000 0.896 203 L HN 0.295 nan 8.230 nan 0.000 0.432 204 D N -0.047 120.461 120.400 0.181 0.000 2.144 204 D HA -0.137 4.506 4.640 0.005 0.000 0.200 204 D C 2.225 178.605 176.300 0.133 0.000 0.978 204 D CA 1.416 55.517 54.000 0.168 0.000 0.833 204 D CB -0.031 40.859 40.800 0.150 0.000 0.961 204 D HN 0.322 nan 8.370 nan 0.000 0.470 205 A N 0.616 123.504 122.820 0.112 0.000 1.898 205 A HA -0.111 4.213 4.320 0.005 0.000 0.216 205 A C 2.351 180.019 177.584 0.141 0.000 1.181 205 A CA 0.777 52.879 52.037 0.107 0.000 0.620 205 A CB -0.642 18.401 19.000 0.072 0.000 0.819 205 A HN 0.181 nan 8.150 nan 0.000 0.442 206 I N -0.190 120.445 120.570 0.108 0.000 2.226 206 I HA -0.224 3.949 4.170 0.005 0.000 0.245 206 I C 1.854 178.079 176.117 0.179 0.000 1.100 206 I CA 1.370 62.734 61.300 0.107 0.000 1.374 206 I CB -0.381 37.596 38.000 -0.039 0.000 1.057 206 I HN 0.241 nan 8.210 nan 0.000 0.413 207 D N 0.406 120.929 120.400 0.205 0.000 2.117 207 D HA -0.215 4.428 4.640 0.005 0.000 0.197 207 D C 2.088 178.472 176.300 0.140 0.000 0.987 207 D CA 1.333 55.472 54.000 0.232 0.000 0.829 207 D CB -0.064 40.865 40.800 0.215 0.000 0.961 207 D HN 0.257 nan 8.370 nan 0.000 0.460 208 E N -0.906 119.371 120.200 0.128 0.000 2.140 208 E HA -0.089 4.265 4.350 0.005 0.000 0.191 208 E C 1.793 178.450 176.600 0.096 0.000 0.973 208 E CA 0.455 56.914 56.400 0.099 0.000 0.829 208 E CB -0.210 29.552 29.700 0.105 0.000 0.781 208 E HN 0.261 nan 8.360 nan 0.000 0.466 209 Y N 0.270 120.558 120.300 -0.021 0.000 2.314 209 Y HA 0.276 4.829 4.550 0.005 0.000 0.294 209 Y C 0.321 176.082 175.900 -0.231 0.000 1.119 209 Y CA 0.574 58.630 58.100 -0.073 0.000 1.179 209 Y CB 0.408 38.864 38.460 -0.006 0.000 1.025 209 Y HN -0.116 nan 8.280 nan 0.000 0.541 210 I N 4.994 125.464 120.570 -0.166 0.000 2.308 210 I HA 0.183 4.357 4.170 0.005 0.000 0.293 210 I C -2.194 173.756 176.117 -0.279 0.000 1.078 210 I CA -1.917 59.193 61.300 -0.317 0.000 1.292 210 I CB 0.631 38.628 38.000 -0.005 0.000 1.423 210 I HN 0.040 nan 8.210 nan 0.000 0.493 211 P HA 0.100 nan 4.420 nan 0.000 0.277 211 P C -0.422 176.810 177.300 -0.112 0.000 1.240 211 P CA -0.327 62.626 63.100 -0.245 0.000 0.798 211 P CB 0.759 32.285 31.700 -0.290 0.000 0.979 212 T N 4.750 119.269 114.554 -0.058 0.000 2.752 212 T HA 0.223 4.576 4.350 0.005 0.000 0.295 212 T C -1.446 173.251 174.700 -0.004 0.000 0.923 212 T CA -0.536 61.548 62.100 -0.026 0.000 1.112 212 T CB -0.459 68.397 68.868 -0.020 0.000 0.884 212 T HN 0.440 nan 8.240 nan 0.000 0.525 213 P HA 0.199 nan 4.420 nan 0.000 0.273 213 P C -0.150 177.171 177.300 0.035 0.000 1.250 213 P CA -0.559 62.565 63.100 0.039 0.000 0.793 213 P CB 0.447 32.181 31.700 0.058 0.000 1.011 214 V N -0.753 119.183 119.914 0.038 0.000 2.555 214 V HA 0.380 4.503 4.120 0.005 0.000 0.286 214 V C 0.237 176.353 176.094 0.038 0.000 1.044 214 V CA -0.540 61.780 62.300 0.034 0.000 1.026 214 V CB 0.072 31.913 31.823 0.031 0.000 0.981 214 V HN 0.337 nan 8.190 nan 0.000 0.480 215 R N 3.084 123.607 120.500 0.038 0.000 2.338 215 R HA 0.414 4.758 4.340 0.005 0.000 0.317 215 R C -0.857 175.466 176.300 0.038 0.000 0.968 215 R CA -0.548 55.578 56.100 0.044 0.000 0.849 215 R CB 1.265 31.596 30.300 0.051 0.000 1.128 215 R HN 0.759 nan 8.270 nan 0.000 0.448 216 D N 3.263 123.686 120.400 0.038 0.000 2.619 216 D HA -0.007 4.636 4.640 0.005 0.000 0.224 216 D C 1.515 177.840 176.300 0.041 0.000 1.133 216 D CA 0.074 54.095 54.000 0.034 0.000 1.017 216 D CB 0.662 41.479 40.800 0.029 0.000 1.077 216 D HN 0.332 nan 8.370 nan 0.000 0.503 217 V N -1.283 118.656 119.914 0.042 0.000 3.041 217 V HA -0.095 4.029 4.120 0.005 0.000 0.260 217 V C 1.058 177.180 176.094 0.046 0.000 1.105 217 V CA 1.124 63.453 62.300 0.048 0.000 1.125 217 V CB 0.056 31.902 31.823 0.039 0.000 0.730 217 V HN -0.004 nan 8.190 nan 0.000 0.479 218 D N 0.411 120.833 120.400 0.036 0.000 2.347 218 D HA 0.110 4.753 4.640 0.005 0.000 0.213 218 D C 0.950 177.271 176.300 0.035 0.000 0.985 218 D CA 0.602 54.621 54.000 0.032 0.000 0.879 218 D CB 0.105 40.920 40.800 0.024 0.000 0.919 218 D HN 0.579 nan 8.370 nan 0.000 0.526 219 K N 0.794 121.217 120.400 0.039 0.000 2.102 219 K HA 0.316 4.639 4.320 0.005 0.000 0.244 219 K C -2.468 174.164 176.600 0.053 0.000 1.021 219 K CA -1.670 54.639 56.287 0.036 0.000 0.913 219 K CB 0.233 32.749 32.500 0.026 0.000 1.062 219 K HN -0.194 nan 8.250 nan 0.000 0.485 220 P HA -0.073 nan 4.420 nan 0.000 0.268 220 P C -0.653 176.700 177.300 0.089 0.000 1.204 220 P CA -0.023 63.118 63.100 0.069 0.000 0.768 220 P CB 0.201 31.925 31.700 0.040 0.000 0.842 221 F N 5.275 125.223 119.950 -0.004 0.000 2.629 221 F HA 0.232 4.762 4.527 0.006 0.000 0.377 221 F C -0.350 175.447 175.800 -0.004 0.000 1.101 221 F CA 0.402 58.399 58.000 -0.005 0.000 1.301 221 F CB -0.048 38.946 39.000 -0.010 0.000 1.062 221 F HN 0.187 nan 8.300 nan 0.000 0.583 222 L N 8.546 129.172 121.223 -0.994 0.000 2.641 222 L HA 0.435 4.778 4.340 0.005 0.000 0.261 222 L C -1.776 174.638 176.870 -0.760 0.000 0.926 222 L CA -0.518 53.828 54.840 -0.824 0.000 0.917 222 L CB 1.569 43.428 42.059 -0.333 0.000 1.361 222 L HN 0.845 nan 8.230 nan 0.000 0.417 223 M N 7.867 127.082 119.600 -0.641 0.000 2.183 223 M HA 0.537 5.020 4.480 0.005 0.000 0.277 223 M C -2.879 173.331 176.300 -0.149 0.000 0.995 223 M CA -1.434 53.690 55.300 -0.294 0.000 0.969 223 M CB 2.698 35.208 32.600 -0.150 0.000 1.659 223 M HN 0.238 nan 8.290 nan 0.000 0.462 224 P HA 0.148 nan 4.420 nan 0.000 0.276 224 P C -0.702 176.590 177.300 -0.012 0.000 1.230 224 P CA -0.250 62.827 63.100 -0.038 0.000 0.776 224 P CB 1.064 32.760 31.700 -0.006 0.000 0.888 225 V N 3.888 123.795 119.914 -0.012 0.000 2.508 225 V HA 0.003 4.126 4.120 0.005 0.000 0.281 225 V C 1.863 177.958 176.094 0.002 0.000 1.041 225 V CA 0.553 62.851 62.300 -0.003 0.000 1.016 225 V CB 0.456 32.269 31.823 -0.018 0.000 0.984 225 V HN 0.681 nan 8.190 nan 0.000 0.478 226 E N 3.382 123.593 120.200 0.018 0.000 2.110 226 E HA 0.071 4.424 4.350 0.005 0.000 0.193 226 E C 0.108 176.704 176.600 -0.007 0.000 0.950 226 E CA 0.540 56.957 56.400 0.029 0.000 0.840 226 E CB 0.533 30.277 29.700 0.073 0.000 0.809 226 E HN 0.808 nan 8.360 nan 0.000 0.465 227 D N -0.651 119.732 120.400 -0.028 0.000 2.570 227 D HA 0.386 5.029 4.640 0.005 0.000 0.244 227 D C -1.403 174.701 176.300 -0.326 0.000 1.178 227 D CA -0.568 53.310 54.000 -0.203 0.000 0.881 227 D CB 2.506 43.216 40.800 -0.151 0.000 1.453 227 D HN -0.052 nan 8.370 nan 0.000 0.447 228 V N 1.484 121.003 119.914 -0.659 0.000 2.623 228 V HA 0.554 4.677 4.120 0.005 0.000 0.304 228 V C -1.021 174.643 176.094 -0.715 0.000 1.054 228 V CA -0.618 61.401 62.300 -0.469 0.000 0.882 228 V CB 1.284 32.967 31.823 -0.234 0.000 1.002 228 V HN 0.426 nan 8.190 nan 0.000 0.424 229 F N 0.739 120.694 119.950 0.010 0.000 2.706 229 F HA 0.741 5.271 4.527 0.006 0.000 0.328 229 F C 0.335 176.139 175.800 0.007 0.000 1.123 229 F CA -0.918 57.088 58.000 0.010 0.000 0.978 229 F CB 2.088 41.096 39.000 0.013 0.000 1.404 229 F HN 0.225 nan 8.300 nan 0.000 0.497 230 T N 2.191 116.885 114.554 0.234 0.000 2.792 230 T HA 0.594 4.947 4.350 0.005 0.000 0.280 230 T C -0.612 174.146 174.700 0.097 0.000 0.990 230 T CA -0.366 61.807 62.100 0.122 0.000 0.960 230 T CB 0.740 69.657 68.868 0.081 0.000 0.939 230 T HN 0.288 nan 8.240 nan 0.000 0.439 231 I N 3.163 123.773 120.570 0.065 0.000 2.312 231 I HA 0.194 4.368 4.170 0.005 0.000 0.290 231 I C 0.765 176.897 176.117 0.026 0.000 1.008 231 I CA -0.712 60.609 61.300 0.036 0.000 1.226 231 I CB 1.267 39.282 38.000 0.025 0.000 1.371 231 I HN 0.534 nan 8.210 nan 0.000 0.468 232 T N 5.496 120.062 114.554 0.021 0.000 2.765 232 T HA -0.016 4.337 4.350 0.005 0.000 0.275 232 T C 1.290 175.998 174.700 0.012 0.000 1.007 232 T CA 1.367 63.476 62.100 0.016 0.000 1.175 232 T CB 0.160 69.035 68.868 0.012 0.000 0.993 232 T HN 1.106 nan 8.240 nan 0.000 0.510 233 G N 3.775 112.582 108.800 0.012 0.000 2.175 233 G HA2 -0.349 3.615 3.960 0.005 0.000 0.265 233 G HA3 -0.349 3.615 3.960 0.005 0.000 0.265 233 G C 0.892 175.797 174.900 0.008 0.000 0.979 233 G CA 0.706 45.811 45.100 0.009 0.000 0.663 233 G HN 0.727 nan 8.290 nan 0.000 0.533 234 R N -0.582 119.924 120.500 0.011 0.000 2.469 234 R HA 0.468 4.811 4.340 0.005 0.000 0.250 234 R C 1.385 177.693 176.300 0.014 0.000 0.909 234 R CA 0.608 56.714 56.100 0.010 0.000 1.050 234 R CB 0.938 31.243 30.300 0.009 0.000 1.256 234 R HN 1.420 nan 8.270 nan 0.000 0.550 235 G N 0.717 109.528 108.800 0.019 0.000 2.548 235 G HA2 -0.237 3.727 3.960 0.005 0.000 0.208 235 G HA3 -0.237 3.727 3.960 0.005 0.000 0.208 235 G C -0.538 174.383 174.900 0.034 0.000 1.308 235 G CA -0.698 44.415 45.100 0.022 0.000 0.924 235 G HN 0.045 nan 8.290 nan 0.000 0.540 236 T N 0.111 114.684 114.554 0.031 0.000 2.869 236 T HA 0.523 4.876 4.350 0.005 0.000 0.295 236 T C 0.010 174.741 174.700 0.051 0.000 0.987 236 T CA 0.433 62.558 62.100 0.042 0.000 1.109 236 T CB 1.636 70.517 68.868 0.022 0.000 0.932 236 T HN 1.559 nan 8.240 nan 0.000 0.518 237 V N 2.359 122.324 119.914 0.085 0.000 2.604 237 V HA 0.813 4.936 4.120 0.005 0.000 0.305 237 V C -0.818 175.341 176.094 0.108 0.000 1.043 237 V CA -0.793 61.565 62.300 0.097 0.000 0.888 237 V CB 1.412 33.309 31.823 0.122 0.000 0.995 237 V HN 1.072 nan 8.190 nan 0.000 0.429 238 A N 4.483 127.349 122.820 0.075 0.000 2.303 238 A HA 0.839 5.162 4.320 0.005 0.000 0.320 238 A C 0.092 177.724 177.584 0.080 0.000 1.192 238 A CA -0.034 52.035 52.037 0.055 0.000 0.821 238 A CB 1.232 20.251 19.000 0.031 0.000 1.188 238 A HN 1.198 nan 8.150 nan 0.000 0.492 239 T N -0.245 114.369 114.554 0.101 0.000 2.944 239 T HA 0.908 5.261 4.350 0.005 0.000 0.284 239 T C 0.280 175.026 174.700 0.078 0.000 1.010 239 T CA -0.087 62.076 62.100 0.105 0.000 1.025 239 T CB 1.774 70.752 68.868 0.184 0.000 1.079 239 T HN 2.232 nan 8.240 nan 0.000 0.516 240 G N 0.239 109.080 108.800 0.068 0.000 2.320 240 G HA2 0.394 4.358 3.960 0.005 0.000 0.297 240 G HA3 0.394 4.358 3.960 0.005 0.000 0.297 240 G C -1.750 173.185 174.900 0.059 0.000 1.344 240 G CA -1.188 43.952 45.100 0.067 0.000 0.851 240 G HN 0.832 nan 8.290 nan 0.000 0.567 241 R N 0.164 120.703 120.500 0.064 0.000 2.338 241 R HA 0.595 4.938 4.340 0.005 0.000 0.317 241 R C 0.063 176.389 176.300 0.044 0.000 0.968 241 R CA -0.819 55.320 56.100 0.065 0.000 0.849 241 R CB 0.654 31.010 30.300 0.092 0.000 1.128 241 R HN 0.458 nan 8.270 nan 0.000 0.448 242 I N 4.338 124.940 120.570 0.053 0.000 2.662 242 I HA -0.106 4.068 4.170 0.005 0.000 0.285 242 I C 1.537 177.668 176.117 0.023 0.000 1.161 242 I CA 0.533 61.864 61.300 0.051 0.000 1.415 242 I CB 0.946 39.029 38.000 0.138 0.000 1.385 242 I HN 0.819 nan 8.210 nan 0.000 0.552 243 E N 7.540 127.720 120.200 -0.033 0.000 2.076 243 E HA -0.046 4.308 4.350 0.005 0.000 0.190 243 E C 0.384 176.982 176.600 -0.004 0.000 0.979 243 E CA 0.593 56.982 56.400 -0.018 0.000 0.807 243 E CB 0.474 30.147 29.700 -0.045 0.000 0.761 243 E HN 0.719 nan 8.360 nan 0.000 0.454 244 R N -2.022 118.466 120.500 -0.021 0.000 2.716 244 R HA 0.537 4.880 4.340 0.005 0.000 0.271 244 R C -0.033 176.309 176.300 0.070 0.000 1.028 244 R CA -0.560 55.550 56.100 0.018 0.000 0.883 244 R CB 0.876 31.176 30.300 0.001 0.000 1.250 244 R HN 0.132 nan 8.270 nan 0.000 0.465 245 G N 1.051 109.914 108.800 0.105 0.000 2.642 245 G HA2 -0.181 3.783 3.960 0.005 0.000 0.231 245 G HA3 -0.181 3.783 3.960 0.005 0.000 0.231 245 G C -1.232 173.797 174.900 0.214 0.000 1.338 245 G CA 0.006 45.211 45.100 0.176 0.000 0.883 245 G HN 0.753 nan 8.290 nan 0.000 0.570 246 K N -1.775 118.752 120.400 0.211 0.000 2.495 246 K HA 0.791 5.114 4.320 0.005 0.000 0.268 246 K C -1.308 175.136 176.600 -0.259 0.000 1.008 246 K CA -0.689 55.624 56.287 0.045 0.000 0.882 246 K CB 3.014 35.507 32.500 -0.012 0.000 1.443 246 K HN 1.192 nan 8.250 nan 0.000 0.447 247 V N 1.513 121.203 119.914 -0.374 0.000 2.891 247 V HA 0.572 4.695 4.120 0.005 0.000 0.304 247 V C -2.024 173.881 176.094 -0.315 0.000 1.171 247 V CA -0.419 61.514 62.300 -0.612 0.000 0.943 247 V CB 1.909 33.060 31.823 -1.120 0.000 1.037 247 V HN 0.852 nan 8.190 nan 0.000 0.427 248 K N 4.030 124.276 120.400 -0.257 0.000 2.533 248 K HA 0.752 5.076 4.320 0.005 0.000 0.272 248 K C -1.341 175.181 176.600 -0.130 0.000 0.985 248 K CA -0.909 55.284 56.287 -0.157 0.000 0.876 248 K CB 2.025 34.457 32.500 -0.114 0.000 1.452 248 K HN 0.412 nan 8.250 nan 0.000 0.439 249 V N 1.355 121.214 119.914 -0.091 0.000 2.720 249 V HA 0.154 4.277 4.120 0.005 0.000 0.307 249 V C 1.477 177.532 176.094 -0.064 0.000 1.071 249 V CA 2.002 64.260 62.300 -0.069 0.000 1.199 249 V CB 0.107 31.901 31.823 -0.049 0.000 0.900 249 V HN 1.137 nan 8.190 nan 0.000 0.494 250 G N 3.511 112.278 108.800 -0.056 0.000 2.258 250 G HA2 -0.194 3.769 3.960 0.005 0.000 0.233 250 G HA3 -0.194 3.769 3.960 0.005 0.000 0.233 250 G C -0.024 174.844 174.900 -0.053 0.000 1.006 250 G CA 0.071 45.144 45.100 -0.047 0.000 0.620 250 G HN 0.679 nan 8.290 nan 0.000 0.511 251 D N 1.734 122.087 120.400 -0.077 0.000 2.382 251 D HA 0.445 5.088 4.640 0.005 0.000 0.245 251 D C 0.624 176.887 176.300 -0.062 0.000 1.120 251 D CA 0.275 54.224 54.000 -0.085 0.000 0.890 251 D CB 0.729 41.437 40.800 -0.153 0.000 1.201 251 D HN 0.500 nan 8.370 nan 0.000 0.433 252 E N 0.284 120.461 120.200 -0.037 0.000 2.266 252 E HA 0.441 4.794 4.350 0.005 0.000 0.277 252 E C -0.428 176.175 176.600 0.005 0.000 1.018 252 E CA -0.777 55.614 56.400 -0.014 0.000 0.840 252 E CB 1.674 31.371 29.700 -0.005 0.000 1.082 252 E HN 0.264 nan 8.360 nan 0.000 0.395 253 V N -0.548 119.382 119.914 0.026 0.000 3.049 253 V HA 0.515 4.638 4.120 0.005 0.000 0.309 253 V C -0.742 175.388 176.094 0.059 0.000 1.148 253 V CA -1.005 61.342 62.300 0.078 0.000 0.990 253 V CB 2.060 33.961 31.823 0.129 0.000 1.039 253 V HN 0.593 nan 8.190 nan 0.000 0.430 254 E N 2.319 122.557 120.200 0.063 0.000 2.202 254 E HA 0.643 4.997 4.350 0.005 0.000 0.272 254 E C -1.208 175.403 176.600 0.019 0.000 0.951 254 E CA -0.829 55.587 56.400 0.026 0.000 0.813 254 E CB 2.818 32.522 29.700 0.008 0.000 1.151 254 E HN 0.689 nan 8.360 nan 0.000 0.398 255 I N 2.784 123.353 120.570 -0.001 0.000 2.359 255 I HA 0.212 4.386 4.170 0.005 0.000 0.284 255 I C -0.732 175.364 176.117 -0.035 0.000 1.018 255 I CA -0.722 60.571 61.300 -0.013 0.000 1.173 255 I CB 1.101 39.095 38.000 -0.011 0.000 1.326 255 I HN 0.107 nan 8.210 nan 0.000 0.462 256 V N 5.300 125.184 119.914 -0.049 0.000 2.483 256 V HA 0.913 5.037 4.120 0.005 0.000 0.295 256 V C 0.541 176.585 176.094 -0.084 0.000 1.035 256 V CA -0.435 61.821 62.300 -0.073 0.000 0.896 256 V CB 1.053 32.826 31.823 -0.083 0.000 0.986 256 V HN 1.037 nan 8.190 nan 0.000 0.447 257 G N 2.602 111.345 108.800 -0.096 0.000 2.662 257 G HA2 0.038 4.001 3.960 0.005 0.000 0.686 257 G HA3 0.038 4.001 3.960 0.005 0.000 0.686 257 G C -0.079 174.775 174.900 -0.078 0.000 1.271 257 G CA -0.399 44.641 45.100 -0.100 0.000 0.816 257 G HN 1.301 nan 8.290 nan 0.000 0.608 258 L N -2.048 119.130 121.223 -0.076 0.000 4.749 258 L HA -0.317 4.026 4.340 0.005 0.000 0.383 258 L C 2.019 178.857 176.870 -0.054 0.000 0.807 258 L CA 2.375 57.179 54.840 -0.060 0.000 2.464 258 L CB -1.691 40.337 42.059 -0.052 0.000 0.940 258 L HN 2.336 nan 8.230 nan 0.000 0.659 259 A N -0.290 122.497 122.820 -0.054 0.000 2.272 259 A HA 0.520 4.843 4.320 0.005 0.000 0.275 259 A C -1.280 176.274 177.584 -0.050 0.000 1.096 259 A CA -0.361 51.648 52.037 -0.047 0.000 0.822 259 A CB -0.012 18.962 19.000 -0.043 0.000 1.088 259 A HN 0.107 nan 8.150 nan 0.000 0.495 260 P HA -0.011 nan 4.420 nan 0.000 0.220 260 P C 0.116 177.388 177.300 -0.047 0.000 1.148 260 P CA 1.297 64.372 63.100 -0.042 0.000 0.803 260 P CB 0.341 32.022 31.700 -0.033 0.000 0.782 261 E N -2.318 117.854 120.200 -0.047 0.000 2.372 261 E HA 0.219 4.572 4.350 0.005 0.000 0.279 261 E C -0.979 175.591 176.600 -0.050 0.000 0.946 261 E CA -0.556 55.814 56.400 -0.050 0.000 0.769 261 E CB 1.270 30.946 29.700 -0.039 0.000 1.230 261 E HN -0.313 nan 8.360 nan 0.000 0.442 262 T N 2.878 117.399 114.554 -0.056 0.000 2.928 262 T HA 0.182 4.535 4.350 0.005 0.000 0.305 262 T C 0.001 174.680 174.700 -0.035 0.000 1.035 262 T CA 0.231 62.300 62.100 -0.051 0.000 1.145 262 T CB 0.313 69.147 68.868 -0.056 0.000 0.963 262 T HN 0.248 nan 8.240 nan 0.000 0.545 263 R N 1.915 122.398 120.500 -0.028 0.000 2.604 263 R HA 0.555 4.898 4.340 0.005 0.000 0.287 263 R C -0.241 176.052 176.300 -0.011 0.000 0.970 263 R CA -0.839 55.250 56.100 -0.019 0.000 0.946 263 R CB 1.492 31.782 30.300 -0.016 0.000 1.127 263 R HN 0.461 nan 8.270 nan 0.000 0.473 264 K N 1.359 121.754 120.400 -0.007 0.000 2.507 264 K HA 0.331 4.655 4.320 0.005 0.000 0.252 264 K C -1.221 175.379 176.600 -0.001 0.000 0.943 264 K CA -0.251 56.035 56.287 -0.001 0.000 0.808 264 K CB 2.142 34.641 32.500 -0.003 0.000 1.142 264 K HN 0.567 nan 8.250 nan 0.000 0.426 265 T N 1.265 115.821 114.554 0.003 0.000 2.618 265 T HA 0.527 4.880 4.350 0.005 0.000 0.286 265 T C -1.528 173.171 174.700 -0.002 0.000 1.027 265 T CA -0.481 61.619 62.100 -0.000 0.000 1.063 265 T CB 1.344 70.212 68.868 0.000 0.000 1.440 265 T HN 0.206 nan 8.240 nan 0.000 0.505 266 V N 1.689 121.599 119.914 -0.007 0.000 2.628 266 V HA 0.558 4.682 4.120 0.005 0.000 0.306 266 V C -0.197 175.885 176.094 -0.020 0.000 1.045 266 V CA -0.747 61.543 62.300 -0.016 0.000 0.905 266 V CB 1.905 33.718 31.823 -0.017 0.000 0.997 266 V HN 0.716 nan 8.190 nan 0.000 0.436 267 V N 3.990 123.882 119.914 -0.036 0.000 2.455 267 V HA 0.179 4.303 4.120 0.005 0.000 0.273 267 V C 1.289 177.359 176.094 -0.040 0.000 1.045 267 V CA 0.636 62.909 62.300 -0.044 0.000 0.976 267 V CB 1.130 32.903 31.823 -0.085 0.000 0.993 267 V HN 1.128 nan 8.190 nan 0.000 0.475 268 T N 0.583 115.120 114.554 -0.028 0.000 3.054 268 T HA 0.468 4.821 4.350 0.005 0.000 0.255 268 T C 0.569 175.254 174.700 -0.025 0.000 1.035 268 T CA 0.323 62.409 62.100 -0.024 0.000 0.941 268 T CB 0.421 69.281 68.868 -0.014 0.000 1.026 268 T HN 1.006 nan 8.240 nan 0.000 0.533 269 G N 0.112 108.893 108.800 -0.032 0.000 2.596 269 G HA2 0.504 4.467 3.960 0.005 0.000 0.296 269 G HA3 0.504 4.467 3.960 0.005 0.000 0.296 269 G C -2.063 172.811 174.900 -0.044 0.000 1.513 269 G CA -0.595 44.486 45.100 -0.033 0.000 0.851 269 G HN 0.251 nan 8.290 nan 0.000 0.548 270 V N 1.293 121.175 119.914 -0.053 0.000 2.569 270 V HA 0.638 4.761 4.120 0.005 0.000 0.301 270 V C -0.492 175.557 176.094 -0.076 0.000 1.044 270 V CA -0.716 61.541 62.300 -0.072 0.000 0.874 270 V CB 1.639 33.404 31.823 -0.096 0.000 1.002 270 V HN 0.841 nan 8.190 nan 0.000 0.424 271 E N 4.019 124.164 120.200 -0.090 0.000 2.367 271 E HA 0.664 5.017 4.350 0.005 0.000 0.273 271 E C -1.071 175.416 176.600 -0.188 0.000 0.903 271 E CA -0.946 55.391 56.400 -0.105 0.000 0.764 271 E CB 3.277 32.939 29.700 -0.062 0.000 1.252 271 E HN 0.626 nan 8.360 nan 0.000 0.446 272 M N 2.741 122.193 119.600 -0.247 0.000 2.142 272 M HA 0.273 4.756 4.480 0.005 0.000 0.299 272 M C -1.002 175.194 176.300 -0.175 0.000 0.960 272 M CA -0.199 54.852 55.300 -0.415 0.000 0.920 272 M CB 0.639 32.721 32.600 -0.862 0.000 1.541 272 M HN 0.607 nan 8.290 nan 0.000 0.429 273 H N 4.666 123.656 119.070 -0.134 0.000 2.770 273 H HA -0.139 4.420 4.556 0.006 0.000 0.309 273 H C -0.080 175.249 175.328 0.001 0.000 1.206 273 H CA 1.113 57.138 56.048 -0.038 0.000 1.147 273 H CB -0.891 28.913 29.762 0.071 0.000 1.422 273 H HN 0.938 nan 8.280 nan 0.000 0.420 274 R N -2.556 117.953 120.500 0.015 0.000 3.989 274 R HA -0.165 4.179 4.340 0.005 0.000 0.377 274 R C -0.082 176.247 176.300 0.047 0.000 1.158 274 R CA 1.375 57.486 56.100 0.017 0.000 1.035 274 R CB -1.736 28.578 30.300 0.023 0.000 1.557 274 R HN 0.537 nan 8.270 nan 0.000 0.551 275 K N 0.590 121.039 120.400 0.081 0.000 2.270 275 K HA 0.369 4.692 4.320 0.005 0.000 0.255 275 K C -0.131 176.516 176.600 0.077 0.000 0.936 275 K CA -0.581 55.774 56.287 0.113 0.000 0.809 275 K CB 1.640 34.283 32.500 0.238 0.000 1.131 275 K HN -0.159 nan 8.250 nan 0.000 0.427 276 T N 2.801 117.389 114.554 0.057 0.000 2.822 276 T HA -0.014 4.340 4.350 0.005 0.000 0.288 276 T C -0.354 174.374 174.700 0.046 0.000 0.991 276 T CA 0.115 62.232 62.100 0.028 0.000 1.176 276 T CB -0.082 68.798 68.868 0.020 0.000 0.951 276 T HN 0.209 nan 8.240 nan 0.000 0.526 277 L N 4.119 125.337 121.223 -0.009 0.000 2.305 277 L HA 0.331 4.674 4.340 0.005 0.000 0.284 277 L C 1.296 178.148 176.870 -0.031 0.000 1.013 277 L CA -0.186 54.638 54.840 -0.025 0.000 0.819 277 L CB 1.497 43.472 42.059 -0.139 0.000 1.227 277 L HN 0.672 nan 8.230 nan 0.000 0.417 278 Q N 2.525 122.320 119.800 -0.009 0.000 2.112 278 Q HA -0.137 4.206 4.340 0.005 0.000 0.206 278 Q C -0.222 175.750 176.000 -0.045 0.000 0.987 278 Q CA 1.882 57.673 55.803 -0.020 0.000 0.858 278 Q CB 0.306 29.040 28.738 -0.006 0.000 0.905 278 Q HN 0.734 nan 8.270 nan 0.000 0.420 279 E N -1.605 118.561 120.200 -0.057 0.000 2.397 279 E HA 0.347 4.700 4.350 0.005 0.000 0.293 279 E C -1.414 175.132 176.600 -0.090 0.000 0.930 279 E CA -0.283 56.070 56.400 -0.079 0.000 0.793 279 E CB 1.119 30.780 29.700 -0.064 0.000 1.259 279 E HN 0.274 nan 8.360 nan 0.000 0.406 280 G N 4.126 112.860 108.800 -0.111 0.000 2.415 280 G HA2 0.555 4.518 3.960 0.005 0.000 0.269 280 G HA3 0.555 4.518 3.960 0.005 0.000 0.269 280 G C 0.047 174.919 174.900 -0.046 0.000 1.209 280 G CA -0.400 44.640 45.100 -0.100 0.000 0.835 280 G HN 0.549 nan 8.290 nan 0.000 0.534 281 I N -0.903 119.651 120.570 -0.027 0.000 3.042 281 I HA 0.815 4.988 4.170 0.005 0.000 0.310 281 I C 0.460 176.607 176.117 0.050 0.000 1.117 281 I CA -1.581 59.733 61.300 0.023 0.000 1.003 281 I CB 2.091 40.098 38.000 0.012 0.000 1.228 281 I HN 0.648 nan 8.210 nan 0.000 0.443 282 A N 2.564 125.429 122.820 0.075 0.000 2.598 282 A HA 0.393 4.716 4.320 0.005 0.000 0.239 282 A C 1.338 178.967 177.584 0.076 0.000 1.032 282 A CA 1.091 53.172 52.037 0.074 0.000 0.760 282 A CB -1.117 17.921 19.000 0.064 0.000 0.946 282 A HN 2.041 nan 8.150 nan 0.000 0.512 283 G N 2.104 110.957 108.800 0.088 0.000 2.279 283 G HA2 -0.182 3.782 3.960 0.005 0.000 0.223 283 G HA3 -0.182 3.782 3.960 0.005 0.000 0.223 283 G C -0.055 174.956 174.900 0.185 0.000 1.015 283 G CA 0.231 45.417 45.100 0.144 0.000 0.621 283 G HN 0.826 nan 8.290 nan 0.000 0.506 284 D N 1.513 121.934 120.400 0.035 0.000 2.350 284 D HA 0.414 5.058 4.640 0.005 0.000 0.249 284 D C 0.571 176.822 176.300 -0.082 0.000 1.119 284 D CA 0.140 54.041 54.000 -0.165 0.000 0.886 284 D CB 0.540 41.190 40.800 -0.250 0.000 1.195 284 D HN 0.777 nan 8.370 nan 0.000 0.437 285 N N 0.024 118.655 118.700 -0.116 0.000 2.439 285 N HA 0.399 5.142 4.740 0.005 0.000 0.249 285 N C -0.252 175.127 175.510 -0.219 0.000 1.003 285 N CA -0.789 52.224 53.050 -0.061 0.000 0.942 285 N CB 1.236 39.738 38.487 0.025 0.000 1.115 285 N HN 0.149 nan 8.380 nan 0.000 0.505 286 V N -0.739 119.091 119.914 -0.141 0.000 3.145 286 V HA 0.929 5.053 4.120 0.005 0.000 0.311 286 V C 0.241 176.282 176.094 -0.088 0.000 1.238 286 V CA -1.090 61.112 62.300 -0.164 0.000 1.066 286 V CB 1.328 33.075 31.823 -0.127 0.000 1.144 286 V HN 0.643 nan 8.190 nan 0.000 0.465 287 G N -0.198 108.554 108.800 -0.079 0.000 2.626 287 G HA2 0.619 4.582 3.960 0.005 0.000 0.304 287 G HA3 0.619 4.582 3.960 0.005 0.000 0.304 287 G C -1.353 173.541 174.900 -0.011 0.000 1.385 287 G CA -0.512 44.577 45.100 -0.019 0.000 0.957 287 G HN 0.960 nan 8.290 nan 0.000 0.504 288 V N 3.608 123.535 119.914 0.022 0.000 2.357 288 V HA 0.360 4.484 4.120 0.005 0.000 0.284 288 V C -0.238 175.869 176.094 0.022 0.000 1.018 288 V CA -0.763 61.546 62.300 0.015 0.000 0.841 288 V CB 1.200 33.050 31.823 0.044 0.000 0.991 288 V HN 0.583 nan 8.190 nan 0.000 0.437 289 L N 6.394 127.621 121.223 0.006 0.000 2.331 289 L HA 0.468 4.812 4.340 0.005 0.000 0.278 289 L C -0.210 176.663 176.870 0.006 0.000 1.106 289 L CA 0.425 55.272 54.840 0.011 0.000 0.824 289 L CB 0.734 42.796 42.059 0.004 0.000 1.142 289 L HN 0.449 nan 8.230 nan 0.000 0.443 290 L N 3.712 124.942 121.223 0.012 0.000 2.325 290 L HA 0.553 4.896 4.340 0.005 0.000 0.281 290 L C 0.176 177.048 176.870 0.004 0.000 1.004 290 L CA -0.713 54.132 54.840 0.008 0.000 0.823 290 L CB 1.581 43.648 42.059 0.014 0.000 1.236 290 L HN 0.553 nan 8.230 nan 0.000 0.415 291 R N 1.790 122.290 120.500 -0.001 0.000 2.543 291 R HA 0.316 4.659 4.340 0.005 0.000 0.277 291 R C 1.161 177.460 176.300 -0.001 0.000 1.074 291 R CA 1.067 57.167 56.100 -0.001 0.000 1.076 291 R CB 0.652 30.949 30.300 -0.005 0.000 0.993 291 R HN 0.875 nan 8.270 nan 0.000 0.459 292 G N 2.180 110.980 108.800 -0.000 0.000 2.186 292 G HA2 -0.291 3.672 3.960 0.005 0.000 0.266 292 G HA3 -0.291 3.672 3.960 0.005 0.000 0.266 292 G C -0.071 174.828 174.900 -0.002 0.000 0.982 292 G CA 0.633 45.732 45.100 -0.001 0.000 0.670 292 G HN 0.737 nan 8.290 nan 0.000 0.533 293 V N -1.346 118.568 119.914 -0.000 0.000 2.581 293 V HA 0.923 5.046 4.120 0.005 0.000 0.303 293 V C 0.457 176.551 176.094 -0.001 0.000 1.041 293 V CA -0.147 62.151 62.300 -0.002 0.000 0.907 293 V CB 1.654 33.475 31.823 -0.003 0.000 0.994 293 V HN 1.214 nan 8.190 nan 0.000 0.442 294 S N 3.630 119.328 115.700 -0.004 0.000 2.669 294 S HA 0.423 4.896 4.470 0.005 0.000 0.270 294 S C 0.897 175.493 174.600 -0.008 0.000 1.225 294 S CA -0.207 57.992 58.200 -0.003 0.000 0.991 294 S CB 1.255 64.452 63.200 -0.005 0.000 0.987 294 S HN 0.944 nan 8.310 nan 0.000 0.552 295 R N -0.035 120.461 120.500 -0.007 0.000 2.241 295 R HA -0.060 4.284 4.340 0.005 0.000 0.224 295 R C 0.929 177.209 176.300 -0.033 0.000 1.101 295 R CA 1.412 57.501 56.100 -0.019 0.000 0.995 295 R CB -0.211 30.081 30.300 -0.012 0.000 0.870 295 R HN 0.776 nan 8.270 nan 0.000 0.463 296 E N -0.253 119.933 120.200 -0.025 0.000 2.400 296 E HA -0.041 4.312 4.350 0.005 0.000 0.195 296 E C 0.717 177.299 176.600 -0.029 0.000 1.012 296 E CA 0.584 56.967 56.400 -0.029 0.000 0.875 296 E CB 0.410 30.097 29.700 -0.022 0.000 0.859 296 E HN 0.404 nan 8.360 nan 0.000 0.498 297 E N 0.247 120.433 120.200 -0.024 0.000 2.489 297 E HA 0.087 4.440 4.350 0.005 0.000 0.193 297 E C -0.347 176.237 176.600 -0.026 0.000 1.057 297 E CA -0.003 56.383 56.400 -0.023 0.000 0.866 297 E CB 0.948 30.637 29.700 -0.017 0.000 0.916 297 E HN -0.061 nan 8.360 nan 0.000 0.500 298 V N 1.433 121.328 119.914 -0.032 0.000 2.808 298 V HA 0.311 4.435 4.120 0.005 0.000 0.308 298 V C -1.634 174.429 176.094 -0.052 0.000 1.099 298 V CA -0.571 61.708 62.300 -0.036 0.000 0.920 298 V CB 1.941 33.748 31.823 -0.027 0.000 1.014 298 V HN 0.249 nan 8.190 nan 0.000 0.425 299 E N 5.101 125.269 120.200 -0.053 0.000 2.445 299 E HA 0.469 4.822 4.350 0.005 0.000 0.279 299 E C -0.946 175.618 176.600 -0.059 0.000 1.018 299 E CA -1.187 55.174 56.400 -0.065 0.000 0.816 299 E CB 1.700 31.365 29.700 -0.059 0.000 1.356 299 E HN 0.727 nan 8.360 nan 0.000 0.462 300 R N -0.067 120.394 120.500 -0.065 0.000 2.538 300 R HA 0.212 4.556 4.340 0.005 0.000 0.282 300 R C 0.761 177.040 176.300 -0.035 0.000 1.009 300 R CA 1.982 58.054 56.100 -0.048 0.000 1.063 300 R CB -0.199 30.072 30.300 -0.049 0.000 0.945 300 R HN 0.913 nan 8.270 nan 0.000 0.414 301 G N 2.310 111.098 108.800 -0.021 0.000 2.279 301 G HA2 -0.265 3.698 3.960 0.005 0.000 0.223 301 G HA3 -0.265 3.698 3.960 0.005 0.000 0.223 301 G C -0.015 174.870 174.900 -0.025 0.000 1.015 301 G CA 0.005 45.096 45.100 -0.014 0.000 0.621 301 G HN 0.612 nan 8.290 nan 0.000 0.506 302 Q N 0.274 120.053 119.800 -0.036 0.000 2.396 302 Q HA 0.569 4.912 4.340 0.005 0.000 0.221 302 Q C 0.334 176.307 176.000 -0.045 0.000 1.025 302 Q CA 0.153 55.929 55.803 -0.046 0.000 0.946 302 Q CB 2.149 30.861 28.738 -0.044 0.000 1.224 302 Q HN 0.975 nan 8.270 nan 0.000 0.539 303 V N -1.496 118.384 119.914 -0.058 0.000 2.823 303 V HA 0.604 4.727 4.120 0.005 0.000 0.312 303 V C -0.862 175.190 176.094 -0.070 0.000 1.072 303 V CA -1.070 61.185 62.300 -0.075 0.000 0.937 303 V CB 1.424 33.187 31.823 -0.100 0.000 1.013 303 V HN 0.583 nan 8.190 nan 0.000 0.430 304 L N 3.706 124.878 121.223 -0.085 0.000 2.307 304 L HA 0.959 5.302 4.340 0.005 0.000 0.282 304 L C 0.306 177.091 176.870 -0.140 0.000 1.051 304 L CA -0.251 54.586 54.840 -0.004 0.000 0.804 304 L CB 1.456 43.603 42.059 0.147 0.000 1.197 304 L HN 1.109 nan 8.230 nan 0.000 0.431 305 A N 2.852 125.679 122.820 0.012 0.000 2.610 305 A HA 0.414 4.737 4.320 0.005 0.000 0.291 305 A C -1.102 176.592 177.584 0.183 0.000 1.086 305 A CA -0.792 51.233 52.037 -0.020 0.000 0.677 305 A CB 1.535 20.477 19.000 -0.096 0.000 1.278 305 A HN 0.640 nan 8.150 nan 0.000 0.414 306 K N 0.955 121.480 120.400 0.209 0.000 2.484 306 K HA 0.219 4.542 4.320 0.005 0.000 0.280 306 K C -2.358 174.290 176.600 0.081 0.000 1.013 306 K CA -0.981 55.407 56.287 0.169 0.000 1.029 306 K CB 0.081 32.663 32.500 0.136 0.000 0.902 306 K HN 0.289 nan 8.250 nan 0.000 0.481 307 P HA -0.078 nan 4.420 nan 0.000 0.260 307 P C 0.242 177.554 177.300 0.020 0.000 1.172 307 P CA 1.179 64.298 63.100 0.031 0.000 0.760 307 P CB 0.502 32.215 31.700 0.023 0.000 0.773 308 G N 2.809 111.613 108.800 0.007 0.000 2.184 308 G HA2 -0.331 3.633 3.960 0.005 0.000 0.264 308 G HA3 -0.331 3.633 3.960 0.005 0.000 0.264 308 G C 1.201 176.104 174.900 0.006 0.000 0.975 308 G CA 0.678 45.780 45.100 0.004 0.000 0.642 308 G HN 0.594 nan 8.290 nan 0.000 0.536 309 S N -1.067 114.638 115.700 0.008 0.000 2.461 309 S HA 0.530 5.003 4.470 0.005 0.000 0.228 309 S C 0.839 175.436 174.600 -0.005 0.000 1.005 309 S CA 1.003 59.207 58.200 0.006 0.000 0.942 309 S CB 0.581 63.788 63.200 0.012 0.000 0.776 309 S HN 1.276 nan 8.310 nan 0.000 0.514 310 I N 1.380 121.941 120.570 -0.015 0.000 2.775 310 I HA 0.423 4.596 4.170 0.005 0.000 0.295 310 I C -1.369 174.725 176.117 -0.038 0.000 1.287 310 I CA -0.463 60.824 61.300 -0.021 0.000 1.029 310 I CB 2.183 40.157 38.000 -0.044 0.000 1.282 310 I HN 0.271 nan 8.210 nan 0.000 0.426 311 T N 3.437 117.971 114.554 -0.033 0.000 2.924 311 T HA 0.675 5.028 4.350 0.005 0.000 0.291 311 T C -2.928 171.578 174.700 -0.322 0.000 1.045 311 T CA -2.039 59.970 62.100 -0.152 0.000 1.015 311 T CB 1.790 70.576 68.868 -0.136 0.000 1.103 311 T HN 0.341 nan 8.240 nan 0.000 0.496 312 P HA 0.397 nan 4.420 nan 0.000 0.286 312 P C -1.091 175.795 177.300 -0.691 0.000 1.269 312 P CA -0.210 62.646 63.100 -0.406 0.000 0.787 312 P CB 0.586 32.133 31.700 -0.256 0.000 0.920 313 H N 1.191 120.185 119.070 -0.127 0.000 2.985 313 H HA 0.332 4.892 4.556 0.005 0.000 0.360 313 H C 0.724 175.997 175.328 -0.090 0.000 1.221 313 H CA -0.375 55.615 56.048 -0.097 0.000 1.121 313 H CB 2.167 31.872 29.762 -0.096 0.000 1.854 313 H HN 0.378 nan 8.280 nan 0.000 0.551 314 T N -2.389 112.228 114.554 0.105 0.000 2.980 314 T HA 0.176 4.530 4.350 0.005 0.000 0.252 314 T C 0.550 175.299 174.700 0.082 0.000 0.962 314 T CA -0.116 62.014 62.100 0.051 0.000 0.932 314 T CB 1.162 70.032 68.868 0.003 0.000 1.188 314 T HN 0.295 nan 8.240 nan 0.000 0.500 315 K N 0.870 121.329 120.400 0.099 0.000 2.292 315 K HA 0.618 4.941 4.320 0.005 0.000 0.257 315 K C -1.576 175.099 176.600 0.125 0.000 0.940 315 K CA -1.137 55.163 56.287 0.021 0.000 0.811 315 K CB 1.282 33.768 32.500 -0.023 0.000 1.120 315 K HN 0.355 nan 8.250 nan 0.000 0.428 316 F N -0.510 119.389 119.950 -0.085 0.000 2.741 316 F HA 0.470 5.003 4.527 0.010 0.000 0.313 316 F C -1.129 174.662 175.800 -0.015 0.000 1.153 316 F CA -1.139 56.819 58.000 -0.070 0.000 0.931 316 F CB 1.042 39.986 39.000 -0.094 0.000 1.335 316 F HN 0.371 nan 8.300 nan 0.000 0.460 317 E N 0.817 121.121 120.200 0.173 0.000 2.214 317 E HA 0.793 5.146 4.350 0.005 0.000 0.274 317 E C -1.129 175.622 176.600 0.252 0.000 0.977 317 E CA -1.238 55.222 56.400 0.099 0.000 0.827 317 E CB 2.080 31.825 29.700 0.075 0.000 1.130 317 E HN 0.930 nan 8.360 nan 0.000 0.394 318 A N 1.226 124.123 122.820 0.128 0.000 2.594 318 A HA 0.499 4.823 4.320 0.005 0.000 0.295 318 A C -1.063 176.483 177.584 -0.063 0.000 1.071 318 A CA -0.836 51.315 52.037 0.190 0.000 0.685 318 A CB 1.628 20.952 19.000 0.541 0.000 1.285 318 A HN 0.533 nan 8.150 nan 0.000 0.405 319 S N 0.485 116.172 115.700 -0.022 0.000 2.438 319 S HA 0.696 5.170 4.470 0.005 0.000 0.293 319 S C -0.516 174.000 174.600 -0.140 0.000 1.141 319 S CA -0.540 57.604 58.200 -0.094 0.000 1.080 319 S CB 0.922 64.099 63.200 -0.039 0.000 0.978 319 S HN 1.086 nan 8.310 nan 0.000 0.479 320 V N 3.864 123.649 119.914 -0.215 0.000 2.656 320 V HA 0.432 4.555 4.120 0.005 0.000 0.307 320 V C -1.308 174.733 176.094 -0.089 0.000 1.051 320 V CA -0.914 61.280 62.300 -0.177 0.000 0.893 320 V CB 1.784 33.458 31.823 -0.250 0.000 0.999 320 V HN 0.921 nan 8.190 nan 0.000 0.426 321 Y N 4.403 124.605 120.300 -0.163 0.000 2.342 321 Y HA 0.646 5.199 4.550 0.006 0.000 0.338 321 Y C -0.334 175.468 175.900 -0.163 0.000 0.965 321 Y CA -0.831 57.185 58.100 -0.140 0.000 1.159 321 Y CB 1.543 39.934 38.460 -0.115 0.000 1.157 321 Y HN 0.396 nan 8.280 nan 0.000 0.486 322 V N 8.172 127.566 119.914 -0.866 0.000 2.408 322 V HA 0.117 4.240 4.120 0.005 0.000 0.267 322 V C 0.036 175.559 176.094 -0.952 0.000 1.047 322 V CA -0.682 61.141 62.300 -0.795 0.000 0.937 322 V CB 0.365 31.774 31.823 -0.690 0.000 0.999 322 V HN 0.616 nan 8.190 nan 0.000 0.472 323 L N 5.968 126.870 121.223 -0.535 0.000 2.485 323 L HA 0.147 4.490 4.340 0.005 0.000 0.275 323 L C 0.795 177.577 176.870 -0.147 0.000 1.207 323 L CA 0.780 55.456 54.840 -0.273 0.000 0.855 323 L CB 0.009 42.056 42.059 -0.019 0.000 1.114 323 L HN 0.569 nan 8.230 nan 0.000 0.485 324 K N 1.927 122.305 120.400 -0.037 0.000 2.168 324 K HA 0.053 4.376 4.320 0.005 0.000 0.258 324 K C 0.879 177.507 176.600 0.047 0.000 1.010 324 K CA -0.581 55.714 56.287 0.014 0.000 0.929 324 K CB 0.651 33.188 32.500 0.062 0.000 0.998 324 K HN 0.271 nan 8.250 nan 0.000 0.479 325 K N 1.754 122.193 120.400 0.064 0.000 2.103 325 K HA -0.180 4.143 4.320 0.005 0.000 0.207 325 K C 0.962 177.600 176.600 0.063 0.000 1.048 325 K CA 1.752 58.087 56.287 0.080 0.000 0.930 325 K CB -0.004 32.555 32.500 0.099 0.000 0.716 325 K HN 0.463 nan 8.250 nan 0.000 0.444 326 E N 0.581 120.813 120.200 0.054 0.000 2.472 326 E HA -0.101 4.252 4.350 0.005 0.000 0.200 326 E C 0.430 177.065 176.600 0.057 0.000 1.046 326 E CA 0.923 57.350 56.400 0.045 0.000 0.871 326 E CB 0.068 29.789 29.700 0.034 0.000 0.806 326 E HN 0.491 nan 8.360 nan 0.000 0.533 327 E N -1.097 119.146 120.200 0.073 0.000 2.558 327 E HA 0.277 4.630 4.350 0.005 0.000 0.205 327 E C 0.697 177.351 176.600 0.089 0.000 1.006 327 E CA 0.225 56.678 56.400 0.089 0.000 0.961 327 E CB 0.830 30.596 29.700 0.110 0.000 1.044 327 E HN 0.244 nan 8.360 nan 0.000 0.465 328 G N 0.850 109.699 108.800 0.082 0.000 2.195 328 G HA2 -0.262 3.701 3.960 0.005 0.000 0.246 328 G HA3 -0.262 3.701 3.960 0.005 0.000 0.246 328 G C 0.656 175.597 174.900 0.069 0.000 0.984 328 G CA -0.236 44.910 45.100 0.076 0.000 0.633 328 G HN 0.497 nan 8.290 nan 0.000 0.525 329 G N -0.523 108.319 108.800 0.070 0.000 2.494 329 G HA2 0.583 4.547 3.960 0.005 0.000 0.270 329 G HA3 0.583 4.547 3.960 0.005 0.000 0.270 329 G C 0.235 175.192 174.900 0.095 0.000 1.423 329 G CA -0.498 44.648 45.100 0.076 0.000 1.055 329 G HN 0.482 nan 8.290 nan 0.000 0.536 330 R N -0.805 119.758 120.500 0.105 0.000 2.532 330 R HA 0.243 4.586 4.340 0.005 0.000 0.272 330 R C 1.103 177.472 176.300 0.115 0.000 1.032 330 R CA -0.637 55.533 56.100 0.117 0.000 1.089 330 R CB 0.879 31.221 30.300 0.071 0.000 1.098 330 R HN 0.821 nan 8.270 nan 0.000 0.526 331 H N -1.035 118.054 119.070 0.033 0.000 2.553 331 H HA 0.052 4.612 4.556 0.007 0.000 0.265 331 H C -0.034 175.308 175.328 0.023 0.000 0.964 331 H CA 0.038 56.100 56.048 0.022 0.000 1.156 331 H CB 0.139 29.911 29.762 0.017 0.000 1.411 331 H HN 0.449 nan 8.280 nan 0.000 0.558 332 T N -1.237 113.065 114.554 -0.421 0.000 2.934 332 T HA 0.609 4.962 4.350 0.005 0.000 0.283 332 T C 0.821 175.473 174.700 -0.080 0.000 1.005 332 T CA -0.350 61.565 62.100 -0.309 0.000 1.041 332 T CB 2.358 71.022 68.868 -0.339 0.000 1.042 332 T HN 0.340 nan 8.240 nan 0.000 0.505 333 G N 0.118 108.908 108.800 -0.017 0.000 2.531 333 G HA2 0.574 4.537 3.960 0.005 0.000 0.313 333 G HA3 0.574 4.537 3.960 0.005 0.000 0.313 333 G C -0.902 174.093 174.900 0.158 0.000 1.238 333 G CA -0.861 44.288 45.100 0.082 0.000 0.994 333 G HN 0.531 nan 8.290 nan 0.000 0.493 334 F N -0.223 119.606 119.950 -0.201 0.000 2.380 334 F HA 0.625 5.153 4.527 0.003 0.000 0.325 334 F C 0.409 176.060 175.800 -0.249 0.000 1.136 334 F CA -0.975 56.758 58.000 -0.446 0.000 1.171 334 F CB 1.017 39.845 39.000 -0.288 0.000 1.230 334 F HN 0.384 nan 8.300 nan 0.000 0.554 335 F N -2.430 117.436 119.950 -0.141 0.000 2.662 335 F HA 0.610 5.137 4.527 0.001 0.000 0.312 335 F C -0.587 175.176 175.800 -0.062 0.000 1.113 335 F CA -1.527 56.417 58.000 -0.093 0.000 0.951 335 F CB 0.518 39.445 39.000 -0.122 0.000 1.344 335 F HN 0.115 nan 8.300 nan 0.000 0.462 336 S N 0.556 116.344 115.700 0.146 0.000 2.531 336 S HA 0.453 4.926 4.470 0.005 0.000 0.279 336 S C 0.921 175.623 174.600 0.169 0.000 1.305 336 S CA 0.687 58.927 58.200 0.066 0.000 1.058 336 S CB 0.493 63.728 63.200 0.060 0.000 0.899 336 S HN 1.708 nan 8.310 nan 0.000 0.493 337 G N 1.910 110.755 108.800 0.074 0.000 2.213 337 G HA2 -0.255 3.708 3.960 0.005 0.000 0.226 337 G HA3 -0.255 3.708 3.960 0.005 0.000 0.226 337 G C -0.070 174.909 174.900 0.133 0.000 0.992 337 G CA -0.228 44.946 45.100 0.124 0.000 0.632 337 G HN 0.709 nan 8.290 nan 0.000 0.511 338 Y N 2.527 122.672 120.300 -0.259 0.000 2.620 338 Y HA 0.529 5.081 4.550 0.004 0.000 0.330 338 Y C 0.921 176.663 175.900 -0.262 0.000 1.186 338 Y CA -0.350 57.423 58.100 -0.543 0.000 1.467 338 Y CB 0.358 38.030 38.460 -1.315 0.000 1.262 338 Y HN 0.204 nan 8.280 nan 0.000 0.550 339 R N 7.756 128.067 120.500 -0.314 0.000 2.724 339 R HA 0.286 4.630 4.340 0.005 0.000 0.284 339 R C -2.456 173.592 176.300 -0.421 0.000 1.481 339 R CA -1.579 54.358 56.100 -0.271 0.000 1.652 339 R CB 0.525 30.773 30.300 -0.086 0.000 1.175 339 R HN 0.513 nan 8.270 nan 0.000 0.613 340 P HA 0.158 nan 4.420 nan 0.000 0.297 340 P C -0.817 176.301 177.300 -0.304 0.000 1.307 340 P CA -0.579 62.133 63.100 -0.646 0.000 0.773 340 P CB 0.915 31.983 31.700 -1.053 0.000 1.265 341 Q N -0.264 119.395 119.800 -0.233 0.000 2.257 341 Q HA 0.413 4.756 4.340 0.005 0.000 0.255 341 Q C -0.894 175.040 176.000 -0.110 0.000 0.920 341 Q CA -0.164 55.606 55.803 -0.054 0.000 0.927 341 Q CB 0.614 29.381 28.738 0.047 0.000 1.229 341 Q HN 0.359 nan 8.270 nan 0.000 0.433 342 F N 2.177 122.160 119.950 0.055 0.000 2.388 342 F HA 0.258 4.788 4.527 0.005 0.000 0.358 342 F C -0.320 175.471 175.800 -0.014 0.000 1.122 342 F CA -0.741 57.308 58.000 0.082 0.000 1.056 342 F CB 0.703 39.727 39.000 0.039 0.000 1.155 342 F HN 0.352 nan 8.300 nan 0.000 0.461 343 Y N 3.853 124.148 120.300 -0.008 0.000 2.477 343 Y HA 0.355 4.907 4.550 0.005 0.000 0.349 343 Y C -0.678 175.146 175.900 -0.127 0.000 0.977 343 Y CA -0.798 57.296 58.100 -0.011 0.000 1.214 343 Y CB 0.155 38.613 38.460 -0.004 0.000 1.124 343 Y HN 0.344 nan 8.280 nan 0.000 0.521 344 F N 3.712 123.779 119.950 0.194 0.000 2.427 344 F HA 0.494 5.024 4.527 0.004 0.000 0.348 344 F C 0.826 176.677 175.800 0.085 0.000 1.125 344 F CA -1.196 56.887 58.000 0.138 0.000 0.989 344 F CB 1.024 40.050 39.000 0.043 0.000 1.165 344 F HN 0.551 nan 8.300 nan 0.000 0.442 345 R N -0.012 120.640 120.500 0.252 0.000 3.830 345 R HA -0.291 4.052 4.340 0.005 0.000 0.431 345 R C 1.286 177.663 176.300 0.129 0.000 0.243 345 R CA 2.331 58.525 56.100 0.156 0.000 1.371 345 R CB -1.618 28.752 30.300 0.117 0.000 0.946 345 R HN 0.684 nan 8.270 nan 0.000 0.585 346 T N -1.337 113.272 114.554 0.092 0.000 3.188 346 T HA 0.227 4.580 4.350 0.005 0.000 0.250 346 T C 0.476 175.205 174.700 0.049 0.000 1.077 346 T CA 0.767 62.909 62.100 0.069 0.000 0.967 346 T CB 0.433 69.326 68.868 0.043 0.000 1.006 346 T HN 0.469 nan 8.240 nan 0.000 0.552 347 T N 1.444 116.025 114.554 0.045 0.000 2.671 347 T HA 0.465 4.818 4.350 0.005 0.000 0.300 347 T C -2.508 172.102 174.700 -0.151 0.000 1.238 347 T CA -0.744 61.334 62.100 -0.036 0.000 1.020 347 T CB 1.843 70.695 68.868 -0.027 0.000 1.503 347 T HN 0.467 nan 8.240 nan 0.000 0.497 348 D N 0.918 121.144 120.400 -0.290 0.000 2.879 348 D HA 0.573 5.216 4.640 0.005 0.000 0.236 348 D C -1.279 174.913 176.300 -0.180 0.000 1.171 348 D CA -0.475 53.232 54.000 -0.487 0.000 0.868 348 D CB 1.787 41.811 40.800 -1.294 0.000 1.598 348 D HN 0.386 nan 8.370 nan 0.000 0.497 349 V N 1.054 120.960 119.914 -0.014 0.000 2.789 349 V HA 0.349 4.472 4.120 0.005 0.000 0.311 349 V C 0.358 176.537 176.094 0.141 0.000 1.073 349 V CA -0.719 61.613 62.300 0.053 0.000 0.921 349 V CB 2.050 33.922 31.823 0.081 0.000 1.009 349 V HN 0.698 nan 8.190 nan 0.000 0.426 350 T N 3.041 117.645 114.554 0.083 0.000 2.930 350 T HA 0.509 4.862 4.350 0.005 0.000 0.306 350 T C 0.364 175.144 174.700 0.132 0.000 1.045 350 T CA 0.307 62.472 62.100 0.109 0.000 1.134 350 T CB 0.897 69.782 68.868 0.028 0.000 0.961 350 T HN 1.079 nan 8.240 nan 0.000 0.545 351 G N 0.814 109.749 108.800 0.225 0.000 2.682 351 G HA2 0.550 4.513 3.960 0.005 0.000 0.300 351 G HA3 0.550 4.513 3.960 0.005 0.000 0.300 351 G C -1.169 173.749 174.900 0.031 0.000 1.391 351 G CA -0.638 44.453 45.100 -0.015 0.000 0.990 351 G HN 0.673 nan 8.290 nan 0.000 0.501 352 V N 1.842 121.702 119.914 -0.090 0.000 2.385 352 V HA 0.299 4.422 4.120 0.005 0.000 0.269 352 V C 0.439 176.473 176.094 -0.100 0.000 1.043 352 V CA -0.632 61.625 62.300 -0.071 0.000 0.906 352 V CB 1.145 32.931 31.823 -0.063 0.000 0.995 352 V HN 0.523 nan 8.190 nan 0.000 0.467 353 V N 4.822 124.683 119.914 -0.088 0.000 2.583 353 V HA 0.352 4.475 4.120 0.005 0.000 0.287 353 V C 0.053 176.051 176.094 -0.160 0.000 1.051 353 V CA -0.216 61.984 62.300 -0.167 0.000 1.010 353 V CB 1.476 33.119 31.823 -0.300 0.000 0.988 353 V HN 0.950 nan 8.190 nan 0.000 0.478 354 Q N 4.377 124.094 119.800 -0.137 0.000 2.337 354 Q HA 0.501 4.844 4.340 0.005 0.000 0.264 354 Q C -1.168 174.828 176.000 -0.007 0.000 1.007 354 Q CA -0.202 55.567 55.803 -0.056 0.000 0.727 354 Q CB 1.267 29.992 28.738 -0.023 0.000 1.256 354 Q HN 0.696 nan 8.270 nan 0.000 0.467 355 L N 4.461 125.674 121.223 -0.017 0.000 2.466 355 L HA 0.546 4.890 4.340 0.005 0.000 0.257 355 L C -1.759 175.158 176.870 0.078 0.000 1.189 355 L CA -2.084 52.793 54.840 0.061 0.000 0.813 355 L CB 0.268 42.352 42.059 0.042 0.000 1.118 355 L HN 0.534 nan 8.230 nan 0.000 0.471 356 P HA 0.089 nan 4.420 nan 0.000 0.270 356 P C -2.473 174.857 177.300 0.051 0.000 1.223 356 P CA -0.789 62.354 63.100 0.071 0.000 0.785 356 P CB -0.172 31.571 31.700 0.073 0.000 0.923 357 P HA 0.012 nan 4.420 nan 0.000 0.264 357 P C 1.025 178.344 177.300 0.030 0.000 1.183 357 P CA 1.488 64.606 63.100 0.030 0.000 0.763 357 P CB 0.007 31.722 31.700 0.025 0.000 0.807 358 G N 1.277 110.093 108.800 0.027 0.000 2.267 358 G HA2 -0.242 3.721 3.960 0.005 0.000 0.257 358 G HA3 -0.242 3.721 3.960 0.005 0.000 0.257 358 G C 0.091 175.008 174.900 0.029 0.000 0.998 358 G CA 0.032 45.147 45.100 0.025 0.000 0.620 358 G HN 0.542 nan 8.290 nan 0.000 0.529 359 V N 2.441 122.377 119.914 0.038 0.000 2.389 359 V HA 0.399 4.522 4.120 0.005 0.000 0.264 359 V C 1.358 177.481 176.094 0.048 0.000 1.049 359 V CA 0.704 63.031 62.300 0.044 0.000 0.932 359 V CB 1.211 33.068 31.823 0.058 0.000 1.011 359 V HN 0.676 nan 8.190 nan 0.000 0.475 360 E N 4.707 124.933 120.200 0.043 0.000 2.400 360 E HA 0.189 4.542 4.350 0.005 0.000 0.195 360 E C 0.336 176.982 176.600 0.076 0.000 1.012 360 E CA 0.383 56.814 56.400 0.051 0.000 0.875 360 E CB 0.691 30.408 29.700 0.028 0.000 0.859 360 E HN 0.600 nan 8.360 nan 0.000 0.498 361 M N 0.996 120.636 119.600 0.066 0.000 2.562 361 M HA 0.257 4.741 4.480 0.005 0.000 0.281 361 M C -1.830 174.506 176.300 0.059 0.000 1.195 361 M CA -1.078 54.269 55.300 0.079 0.000 0.888 361 M CB 3.152 35.792 32.600 0.067 0.000 1.731 361 M HN -0.009 nan 8.290 nan 0.000 0.493 362 V N 0.080 120.029 119.914 0.059 0.000 2.531 362 V HA 0.676 4.800 4.120 0.005 0.000 0.301 362 V C -0.605 175.476 176.094 -0.022 0.000 1.034 362 V CA -0.834 61.478 62.300 0.020 0.000 0.865 362 V CB 1.651 33.495 31.823 0.034 0.000 0.995 362 V HN 0.808 nan 8.190 nan 0.000 0.424 363 M N 4.376 123.954 119.600 -0.037 0.000 2.359 363 M HA 0.562 5.046 4.480 0.005 0.000 0.322 363 M C -2.513 173.719 176.300 -0.113 0.000 1.166 363 M CA -2.626 52.643 55.300 -0.052 0.000 1.067 363 M CB 0.411 32.998 32.600 -0.023 0.000 1.523 363 M HN 0.376 nan 8.290 nan 0.000 0.467 364 P HA 0.193 nan 4.420 nan 0.000 0.265 364 P C 0.750 177.971 177.300 -0.132 0.000 1.193 364 P CA 1.040 64.051 63.100 -0.148 0.000 0.765 364 P CB 0.451 32.118 31.700 -0.055 0.000 0.823 365 G N 1.580 110.240 108.800 -0.233 0.000 2.213 365 G HA2 -0.161 3.802 3.960 0.005 0.000 0.236 365 G HA3 -0.161 3.802 3.960 0.005 0.000 0.236 365 G C -0.100 174.834 174.900 0.057 0.000 0.991 365 G CA -0.301 44.786 45.100 -0.023 0.000 0.629 365 G HN 0.513 nan 8.290 nan 0.000 0.517 366 D N 0.710 121.059 120.400 -0.085 0.000 2.217 366 D HA 0.456 5.099 4.640 0.005 0.000 0.248 366 D C -0.260 176.048 176.300 0.012 0.000 1.008 366 D CA -0.426 53.574 54.000 -0.001 0.000 0.914 366 D CB 0.701 41.485 40.800 -0.025 0.000 1.182 366 D HN 0.146 nan 8.370 nan 0.000 0.451 367 N N 0.793 119.544 118.700 0.085 0.000 2.444 367 N HA 0.327 5.070 4.740 0.005 0.000 0.262 367 N C -0.351 175.170 175.510 0.018 0.000 0.974 367 N CA -0.279 52.821 53.050 0.083 0.000 0.933 367 N CB 1.972 40.513 38.487 0.091 0.000 1.137 367 N HN 0.233 nan 8.380 nan 0.000 0.498 368 V N -0.280 119.626 119.914 -0.015 0.000 3.156 368 V HA 0.727 4.850 4.120 0.005 0.000 0.311 368 V C -0.086 175.969 176.094 -0.066 0.000 1.208 368 V CA -0.604 61.696 62.300 0.001 0.000 1.063 368 V CB 1.980 33.846 31.823 0.072 0.000 1.098 368 V HN 0.396 nan 8.190 nan 0.000 0.452 369 T N 2.753 117.294 114.554 -0.021 0.000 2.879 369 T HA 0.846 5.200 4.350 0.005 0.000 0.290 369 T C -0.973 173.755 174.700 0.047 0.000 0.993 369 T CA -0.084 61.967 62.100 -0.081 0.000 0.975 369 T CB 0.961 69.819 68.868 -0.017 0.000 0.981 369 T HN 1.069 nan 8.240 nan 0.000 0.439 370 F N -0.551 119.445 119.950 0.078 0.000 2.869 370 F HA 0.867 5.397 4.527 0.005 0.000 0.325 370 F C -0.250 175.557 175.800 0.012 0.000 1.184 370 F CA -1.372 56.659 58.000 0.053 0.000 0.951 370 F CB 0.592 39.639 39.000 0.078 0.000 1.421 370 F HN 0.483 nan 8.300 nan 0.000 0.501 371 T N -0.624 114.155 114.554 0.376 0.000 2.940 371 T HA 0.846 5.199 4.350 0.005 0.000 0.288 371 T C -1.240 173.448 174.700 -0.020 0.000 1.033 371 T CA -0.724 61.419 62.100 0.072 0.000 1.033 371 T CB 1.646 70.501 68.868 -0.022 0.000 1.079 371 T HN 0.770 nan 8.240 nan 0.000 0.496 372 V N 1.318 120.943 119.914 -0.483 0.000 2.789 372 V HA 0.630 4.754 4.120 0.005 0.000 0.311 372 V C -0.628 175.090 176.094 -0.627 0.000 1.073 372 V CA -0.891 61.017 62.300 -0.652 0.000 0.921 372 V CB 1.845 32.956 31.823 -1.188 0.000 1.009 372 V HN 1.101 nan 8.190 nan 0.000 0.426 373 E N 3.631 123.603 120.200 -0.380 0.000 2.235 373 E HA 0.542 4.895 4.350 0.005 0.000 0.252 373 E C -1.241 175.250 176.600 -0.182 0.000 0.886 373 E CA -0.563 55.704 56.400 -0.223 0.000 0.767 373 E CB 1.187 30.808 29.700 -0.132 0.000 1.205 373 E HN 0.635 nan 8.360 nan 0.000 0.421 374 L N 5.319 126.463 121.223 -0.132 0.000 2.452 374 L HA 0.207 4.550 4.340 0.005 0.000 0.267 374 L C 1.678 178.518 176.870 -0.049 0.000 1.188 374 L CA -0.108 54.684 54.840 -0.080 0.000 0.821 374 L CB 0.610 42.651 42.059 -0.030 0.000 1.102 374 L HN 0.738 nan 8.230 nan 0.000 0.470 375 I N -1.901 118.651 120.570 -0.030 0.000 3.578 375 I HA 0.120 4.293 4.170 0.005 0.000 0.295 375 I C 0.247 176.348 176.117 -0.026 0.000 1.280 375 I CA 0.544 61.829 61.300 -0.026 0.000 1.347 375 I CB -0.176 37.813 38.000 -0.017 0.000 1.051 375 I HN 0.491 nan 8.210 nan 0.000 0.460 376 K N 2.283 122.666 120.400 -0.029 0.000 2.498 376 K HA 0.483 4.806 4.320 0.005 0.000 0.254 376 K C -2.789 173.780 176.600 -0.051 0.000 0.933 376 K CA -1.857 54.408 56.287 -0.037 0.000 0.806 376 K CB 2.395 34.875 32.500 -0.034 0.000 1.301 376 K HN -0.186 nan 8.250 nan 0.000 0.432 377 P HA 0.135 nan 4.420 nan 0.000 0.271 377 P C -0.734 176.496 177.300 -0.117 0.000 1.216 377 P CA -0.306 62.740 63.100 -0.090 0.000 0.776 377 P CB 0.940 32.582 31.700 -0.097 0.000 0.881 378 V N 1.673 121.486 119.914 -0.167 0.000 2.925 378 V HA 0.509 4.632 4.120 0.005 0.000 0.311 378 V C 0.148 176.091 176.094 -0.251 0.000 1.104 378 V CA -1.198 60.968 62.300 -0.224 0.000 0.954 378 V CB 2.045 33.655 31.823 -0.355 0.000 1.022 378 V HN 0.678 nan 8.190 nan 0.000 0.427 379 A N 5.013 127.704 122.820 -0.215 0.000 2.476 379 A HA 0.641 4.964 4.320 0.005 0.000 0.275 379 A C -0.518 176.927 177.584 -0.231 0.000 1.133 379 A CA 0.307 52.237 52.037 -0.179 0.000 0.797 379 A CB -0.513 18.408 19.000 -0.131 0.000 1.081 379 A HN 0.710 nan 8.150 nan 0.000 0.510 380 L N 2.457 123.579 121.223 -0.168 0.000 2.333 380 L HA 0.747 5.091 4.340 0.005 0.000 0.263 380 L C 0.054 176.867 176.870 -0.095 0.000 1.014 380 L CA -0.662 54.034 54.840 -0.239 0.000 0.820 380 L CB 2.215 44.040 42.059 -0.389 0.000 1.352 380 L HN 0.928 nan 8.230 nan 0.000 0.421 381 E N 0.162 120.290 120.200 -0.119 0.000 2.390 381 E HA 0.329 4.682 4.350 0.005 0.000 0.280 381 E C -1.538 175.030 176.600 -0.053 0.000 0.992 381 E CA -0.938 55.423 56.400 -0.065 0.000 0.790 381 E CB 1.723 31.404 29.700 -0.032 0.000 1.248 381 E HN 0.477 nan 8.360 nan 0.000 0.447 382 E N 0.112 120.290 120.200 -0.037 0.000 2.413 382 E HA 0.262 4.616 4.350 0.005 0.000 0.263 382 E C 0.756 177.364 176.600 0.014 0.000 1.015 382 E CA 1.505 57.901 56.400 -0.007 0.000 0.916 382 E CB 0.523 30.220 29.700 -0.005 0.000 0.947 382 E HN 0.866 nan 8.360 nan 0.000 0.440 383 G N 2.341 111.164 108.800 0.037 0.000 2.199 383 G HA2 -0.288 3.675 3.960 0.005 0.000 0.254 383 G HA3 -0.288 3.675 3.960 0.005 0.000 0.254 383 G C 0.004 174.939 174.900 0.059 0.000 0.982 383 G CA 0.111 45.234 45.100 0.039 0.000 0.632 383 G HN 0.427 nan 8.290 nan 0.000 0.529 384 L N 2.276 123.550 121.223 0.086 0.000 2.410 384 L HA 0.588 4.931 4.340 0.005 0.000 0.273 384 L C 0.897 177.901 176.870 0.224 0.000 1.144 384 L CA -0.273 54.652 54.840 0.142 0.000 0.863 384 L CB 0.262 42.411 42.059 0.150 0.000 1.140 384 L HN 0.291 nan 8.230 nan 0.000 0.463 385 R N 5.183 125.772 120.500 0.148 0.000 2.457 385 R HA 0.638 4.982 4.340 0.005 0.000 0.284 385 R C -1.035 175.324 176.300 0.098 0.000 1.024 385 R CA -0.359 55.770 56.100 0.048 0.000 1.025 385 R CB 1.050 31.327 30.300 -0.037 0.000 1.063 385 R HN 0.670 nan 8.270 nan 0.000 0.493 386 F N -1.375 118.524 119.950 -0.085 0.000 2.645 386 F HA 0.786 5.316 4.527 0.005 0.000 0.310 386 F C -1.348 174.378 175.800 -0.123 0.000 1.102 386 F CA -1.373 56.463 58.000 -0.272 0.000 0.952 386 F CB 1.203 39.674 39.000 -0.882 0.000 1.326 386 F HN 0.530 nan 8.300 nan 0.000 0.456 387 A N 1.888 124.742 122.820 0.056 0.000 2.330 387 A HA 0.895 5.219 4.320 0.005 0.000 0.329 387 A C -1.146 176.519 177.584 0.135 0.000 1.135 387 A CA -0.977 51.058 52.037 -0.004 0.000 0.817 387 A CB 1.130 20.078 19.000 -0.086 0.000 1.269 387 A HN 0.777 nan 8.150 nan 0.000 0.469 388 I N 0.950 121.542 120.570 0.036 0.000 2.418 388 I HA 0.466 4.639 4.170 0.005 0.000 0.287 388 I C -0.101 175.976 176.117 -0.065 0.000 1.008 388 I CA -0.283 60.976 61.300 -0.068 0.000 1.104 388 I CB 1.783 39.784 38.000 0.003 0.000 1.264 388 I HN 0.679 nan 8.210 nan 0.000 0.438 389 R N 4.022 124.473 120.500 -0.081 0.000 2.744 389 R HA 0.463 4.807 4.340 0.005 0.000 0.279 389 R C -0.906 175.361 176.300 -0.055 0.000 0.977 389 R CA -0.856 55.206 56.100 -0.064 0.000 0.906 389 R CB 2.816 33.033 30.300 -0.137 0.000 1.197 389 R HN 0.520 nan 8.270 nan 0.000 0.463 390 E N 1.480 121.661 120.200 -0.032 0.000 2.255 390 E HA 0.290 4.644 4.350 0.005 0.000 0.245 390 E C 0.019 176.627 176.600 0.014 0.000 0.909 390 E CA 0.087 56.467 56.400 -0.033 0.000 0.747 390 E CB 1.034 30.743 29.700 0.015 0.000 1.215 390 E HN 0.823 nan 8.360 nan 0.000 0.424 391 G N 3.108 111.924 108.800 0.026 0.000 2.559 391 G HA2 -0.344 3.619 3.960 0.005 0.000 0.282 391 G HA3 -0.344 3.619 3.960 0.005 0.000 0.282 391 G C 0.640 175.568 174.900 0.047 0.000 1.177 391 G CA -0.135 44.989 45.100 0.041 0.000 0.960 391 G HN 0.686 nan 8.290 nan 0.000 0.540 392 G N 0.308 109.129 108.800 0.035 0.000 3.605 392 G HA2 0.511 4.475 3.960 0.005 0.000 0.277 392 G HA3 0.511 4.475 3.960 0.005 0.000 0.277 392 G C 0.425 175.330 174.900 0.007 0.000 1.093 392 G CA 1.016 46.130 45.100 0.024 0.000 0.821 392 G HN 0.716 nan 8.290 nan 0.000 0.532 393 R N 0.467 120.971 120.500 0.006 0.000 2.439 393 R HA 0.451 4.794 4.340 0.005 0.000 0.310 393 R C -0.878 175.417 176.300 -0.009 0.000 0.955 393 R CA -0.387 55.718 56.100 0.009 0.000 0.853 393 R CB 0.961 31.283 30.300 0.037 0.000 1.171 393 R HN -0.022 nan 8.270 nan 0.000 0.449 394 T N 4.525 119.064 114.554 -0.025 0.000 2.752 394 T HA 0.110 4.463 4.350 0.005 0.000 0.295 394 T C 1.112 175.831 174.700 0.032 0.000 0.923 394 T CA -0.327 61.752 62.100 -0.035 0.000 1.112 394 T CB 1.077 69.911 68.868 -0.056 0.000 0.884 394 T HN 0.570 nan 8.240 nan 0.000 0.525 395 V N 0.879 120.840 119.914 0.078 0.000 3.645 395 V HA 0.644 4.767 4.120 0.005 0.000 0.275 395 V C 0.736 176.962 176.094 0.220 0.000 1.356 395 V CA 0.344 62.754 62.300 0.182 0.000 1.051 395 V CB -0.043 31.952 31.823 0.287 0.000 0.828 395 V HN 0.872 nan 8.190 nan 0.000 0.441 396 G N -0.629 108.269 108.800 0.163 0.000 2.698 396 G HA2 0.756 4.719 3.960 0.005 0.000 0.293 396 G HA3 0.756 4.719 3.960 0.005 0.000 0.293 396 G C -1.508 173.404 174.900 0.019 0.000 1.437 396 G CA -0.222 44.933 45.100 0.091 0.000 0.852 396 G HN 0.933 nan 8.290 nan 0.000 0.499 397 A N -0.200 122.601 122.820 -0.032 0.000 2.357 397 A HA 0.946 5.269 4.320 0.005 0.000 0.295 397 A C 0.176 177.599 177.584 -0.269 0.000 1.121 397 A CA 0.103 52.062 52.037 -0.130 0.000 0.742 397 A CB 1.469 20.453 19.000 -0.027 0.000 1.181 397 A HN 1.868 nan 8.150 nan 0.000 0.454 398 G N -0.193 108.188 108.800 -0.698 0.000 2.818 398 G HA2 0.676 4.639 3.960 0.005 0.000 0.286 398 G HA3 0.676 4.639 3.960 0.005 0.000 0.286 398 G C -1.524 172.859 174.900 -0.862 0.000 1.364 398 G CA -0.730 43.870 45.100 -0.834 0.000 0.938 398 G HN 1.137 nan 8.290 nan 0.000 0.490 399 V N 0.019 119.748 119.914 -0.308 0.000 2.668 399 V HA 0.332 4.455 4.120 0.005 0.000 0.304 399 V C -0.032 176.233 176.094 0.286 0.000 1.071 399 V CA -0.764 61.535 62.300 -0.001 0.000 0.894 399 V CB 1.699 33.508 31.823 -0.022 0.000 1.008 399 V HN 0.624 nan 8.190 nan 0.000 0.425 400 V N 4.335 124.475 119.914 0.377 0.000 2.493 400 V HA 0.107 4.230 4.120 0.005 0.000 0.292 400 V C 1.524 177.718 176.094 0.165 0.000 1.016 400 V CA 1.272 63.741 62.300 0.282 0.000 1.097 400 V CB 1.003 32.847 31.823 0.034 0.000 0.947 400 V HN 1.159 nan 8.190 nan 0.000 0.479 401 T N 1.267 115.925 114.554 0.174 0.000 2.990 401 T HA 0.237 4.591 4.350 0.005 0.000 0.249 401 T C 0.423 175.165 174.700 0.070 0.000 1.039 401 T CA -0.065 62.092 62.100 0.095 0.000 1.036 401 T CB 0.369 69.282 68.868 0.075 0.000 0.994 401 T HN 0.518 nan 8.240 nan 0.000 0.489 402 K N 0.545 121.002 120.400 0.095 0.000 2.570 402 K HA 0.468 4.791 4.320 0.005 0.000 0.256 402 K C -1.933 174.699 176.600 0.054 0.000 0.939 402 K CA -0.760 55.556 56.287 0.049 0.000 0.833 402 K CB 2.049 34.574 32.500 0.041 0.000 1.318 402 K HN 0.166 nan 8.250 nan 0.000 0.433 403 I N 6.278 126.822 120.570 -0.044 0.000 2.325 403 I HA 0.110 4.283 4.170 0.005 0.000 0.291 403 I C 1.078 177.137 176.117 -0.096 0.000 1.019 403 I CA -0.355 60.868 61.300 -0.129 0.000 1.302 403 I CB 1.059 38.813 38.000 -0.411 0.000 1.401 403 I HN 0.625 nan 8.210 nan 0.000 0.485 404 L N 5.834 127.037 121.223 -0.035 0.000 2.298 404 L HA 0.189 4.532 4.340 0.005 0.000 0.209 404 L C 0.688 177.550 176.870 -0.014 0.000 1.084 404 L CA 0.522 55.351 54.840 -0.018 0.000 0.816 404 L CB -0.008 42.050 42.059 -0.001 0.000 0.967 404 L HN 0.741 nan 8.230 nan 0.000 0.460 405 E N 0.000 120.201 120.200 0.002 0.000 2.725 405 E HA 0.000 4.353 4.350 0.005 0.000 0.291 405 E CA 0.000 56.455 56.400 0.091 0.000 0.976 405 E CB 0.000 29.733 29.700 0.055 0.000 0.812 405 E HN 0.000 nan 8.360 nan 0.000 0.440