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 1tju_1_D DATA FIRST_RESID 19 DATA SEQUENCE TDPIMEKLNS SIAYDQRLSE VDIQGSMAYA KALEKAGILT KTELEKILSG DATA SEQUENCE LEKISEEWSK GVFVVKQSDE DIHTANERRL KELIGDIAGK LHTGRSRNDQ DATA SEQUENCE VVTDLKLFMK NSLSIISTHL LQLIKTLVER AAIEIDVILP GYSHLQKAQP DATA SEQUENCE IRWSQFLLSH AVALTRDSER LGEVKKRINV LPLGSGALAG NPLDIDREML DATA SEQUENCE RSELEFASIS LNSMDAISER DFVVEFLSFA TLLMIHLSKM AEDLIIYSTS DATA SEQUENCE EFGFLTLSDA FSTGSSLMPQ KKNPDSLELI RSKAGRVFGR LASILMVLKG DATA SEQUENCE LPSTYNKDLQ EDKEAVFDVV DTLTAVLQVA TGVISTLQIS KENMEKALTP DATA SEQUENCE EMLATDLALY LVRKGVPFRQ AHTASGKAVH LAETKGITIN KLSLEDLKSI DATA SEQUENCE SPQFSSDVSQ VFNFVNSVEQ YTALAGTAKS SVTTQIEQLR ELMKKQKEQ 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 19 T HA 0.000 nan 4.350 nan 0.000 0.228 19 T C 0.000 174.707 174.700 0.011 0.000 1.109 19 T CA 0.000 62.107 62.100 0.011 0.000 1.349 19 T CB 0.000 68.876 68.868 0.013 0.000 0.612 20 D N 5.714 126.120 120.400 0.011 0.000 2.583 20 D HA 0.114 4.745 4.640 -0.015 0.000 0.232 20 D C -0.649 175.659 176.300 0.012 0.000 1.128 20 D CA -0.882 53.125 54.000 0.011 0.000 0.859 20 D CB 1.180 41.987 40.800 0.011 0.000 1.169 20 D HN 0.272 nan 8.370 nan 0.000 0.481 21 P HA -0.162 nan 4.420 nan 0.000 0.216 21 P C 1.525 178.834 177.300 0.015 0.000 1.150 21 P CA 1.152 64.259 63.100 0.013 0.000 0.837 21 P CB 0.151 31.858 31.700 0.011 0.000 0.786 22 I N -1.392 119.187 120.570 0.014 0.000 2.353 22 I HA -0.179 3.982 4.170 -0.015 0.000 0.248 22 I C 2.693 178.822 176.117 0.019 0.000 1.119 22 I CA 1.075 62.385 61.300 0.016 0.000 1.417 22 I CB -0.555 37.453 38.000 0.014 0.000 1.078 22 I HN -0.141 nan 8.210 nan 0.000 0.421 23 M N 0.678 120.288 119.600 0.018 0.000 2.067 23 M HA -0.209 4.262 4.480 -0.015 0.000 0.260 23 M C 2.719 179.034 176.300 0.024 0.000 1.069 23 M CA 2.451 57.763 55.300 0.021 0.000 1.117 23 M CB -1.464 31.147 32.600 0.019 0.000 1.334 23 M HN 0.382 nan 8.290 nan 0.000 0.407 24 E N 0.511 120.723 120.200 0.021 0.000 2.130 24 E HA -0.238 4.103 4.350 -0.015 0.000 0.196 24 E C 2.071 178.685 176.600 0.024 0.000 0.998 24 E CA 1.925 58.337 56.400 0.021 0.000 0.806 24 E CB -0.835 28.875 29.700 0.017 0.000 0.738 24 E HN 0.555 nan 8.360 nan 0.000 0.459 25 K N -0.637 119.779 120.400 0.026 0.000 2.103 25 K HA 0.070 4.380 4.320 -0.015 0.000 0.204 25 K C 2.303 178.928 176.600 0.043 0.000 1.052 25 K CA 0.938 57.243 56.287 0.031 0.000 0.945 25 K CB -0.185 32.332 32.500 0.029 0.000 0.722 25 K HN 0.427 nan 8.250 nan 0.000 0.443 26 L N 1.132 122.379 121.223 0.041 0.000 2.291 26 L HA -0.128 4.202 4.340 -0.015 0.000 0.214 26 L C 1.680 178.588 176.870 0.063 0.000 1.120 26 L CA 0.661 55.532 54.840 0.051 0.000 0.799 26 L CB -0.253 41.828 42.059 0.038 0.000 0.925 26 L HN 0.173 nan 8.230 nan 0.000 0.446 27 N N -0.887 117.844 118.700 0.051 0.000 2.424 27 N HA -0.038 4.693 4.740 -0.015 0.000 0.178 27 N C 0.895 176.430 175.510 0.041 0.000 1.060 27 N CA 0.211 53.292 53.050 0.053 0.000 0.901 27 N CB 0.236 38.748 38.487 0.042 0.000 0.979 27 N HN 0.067 nan 8.380 nan 0.000 0.451 28 S N 0.409 116.126 115.700 0.028 0.000 2.549 28 S HA 0.181 4.642 4.470 -0.015 0.000 0.279 28 S C 1.072 175.629 174.600 -0.072 0.000 1.321 28 S CA -0.246 57.946 58.200 -0.013 0.000 1.054 28 S CB 0.518 63.714 63.200 -0.006 0.000 0.899 28 S HN 0.351 nan 8.310 nan 0.000 0.497 29 S N 3.825 119.391 115.700 -0.224 0.000 2.817 29 S HA 0.096 4.556 4.470 -0.015 0.000 0.262 29 S C 1.154 175.331 174.600 -0.706 0.000 1.051 29 S CA -0.191 57.594 58.200 -0.691 0.000 1.185 29 S CB -0.385 62.483 63.200 -0.553 0.000 1.152 29 S HN 0.646 nan 8.310 nan 0.000 0.653 30 I N 3.125 123.499 120.570 -0.326 0.000 2.423 30 I HA 0.041 4.202 4.170 -0.015 0.000 0.254 30 I C 2.314 178.319 176.117 -0.185 0.000 1.151 30 I CA 1.367 62.540 61.300 -0.212 0.000 1.421 30 I CB -0.516 37.435 38.000 -0.082 0.000 1.079 30 I HN 0.446 nan 8.210 nan 0.000 0.431 31 A N -0.180 122.531 122.820 -0.182 0.000 2.015 31 A HA -0.167 4.144 4.320 -0.015 0.000 0.219 31 A C 1.876 179.464 177.584 0.007 0.000 1.163 31 A CA 1.896 53.907 52.037 -0.044 0.000 0.646 31 A CB -0.831 18.197 19.000 0.047 0.000 0.806 31 A HN 0.747 nan 8.150 nan 0.000 0.448 32 Y N -2.135 118.172 120.300 0.012 0.000 2.448 32 Y HA 0.280 4.820 4.550 -0.016 0.000 0.257 32 Y C 0.730 176.596 175.900 -0.058 0.000 1.089 32 Y CA -0.305 57.798 58.100 0.005 0.000 1.245 32 Y CB -0.158 38.362 38.460 0.101 0.000 1.282 32 Y HN 0.254 nan 8.280 nan 0.000 0.529 33 D N 0.433 120.704 120.400 -0.216 0.000 2.340 33 D HA -0.023 4.608 4.640 -0.015 0.000 0.217 33 D C 1.082 177.180 176.300 -0.337 0.000 1.081 33 D CA 0.144 54.061 54.000 -0.139 0.000 0.842 33 D CB -0.101 40.633 40.800 -0.110 0.000 0.934 33 D HN 0.508 nan 8.370 nan 0.000 0.511 34 Q N 0.438 120.032 119.800 -0.343 0.000 2.291 34 Q HA -0.143 4.187 4.340 -0.015 0.000 0.206 34 Q C 2.034 177.689 176.000 -0.574 0.000 0.976 34 Q CA 1.311 56.834 55.803 -0.466 0.000 0.875 34 Q CB -0.237 28.339 28.738 -0.270 0.000 0.927 34 Q HN 0.496 nan 8.270 nan 0.000 0.450 35 R N 0.435 120.641 120.500 -0.490 0.000 2.293 35 R HA -0.096 4.234 4.340 -0.015 0.000 0.219 35 R C 1.303 177.361 176.300 -0.404 0.000 1.091 35 R CA 0.912 56.750 56.100 -0.437 0.000 1.004 35 R CB -0.303 29.708 30.300 -0.481 0.000 0.865 35 R HN 0.240 nan 8.270 nan 0.000 0.469 36 L N 1.914 122.867 121.223 -0.451 0.000 2.591 36 L HA 0.044 4.375 4.340 -0.015 0.000 0.228 36 L C 2.191 178.835 176.870 -0.378 0.000 1.133 36 L CA 0.381 55.041 54.840 -0.301 0.000 0.880 36 L CB -0.192 41.739 42.059 -0.212 0.000 1.033 36 L HN 0.349 nan 8.230 nan 0.000 0.450 37 S N 0.548 115.852 115.700 -0.661 0.000 2.377 37 S HA -0.319 4.142 4.470 -0.015 0.000 0.224 37 S C 1.848 176.141 174.600 -0.512 0.000 1.042 37 S CA 1.757 59.397 58.200 -0.933 0.000 1.086 37 S CB -0.387 61.606 63.200 -2.013 0.000 0.995 37 S HN 0.428 nan 8.310 nan 0.000 0.428 38 E N 1.573 121.555 120.200 -0.364 0.000 2.058 38 E HA -0.130 4.211 4.350 -0.015 0.000 0.194 38 E C 2.161 178.717 176.600 -0.074 0.000 0.997 38 E CA 1.864 58.174 56.400 -0.150 0.000 0.801 38 E CB -0.764 28.887 29.700 -0.083 0.000 0.746 38 E HN 0.642 nan 8.360 nan 0.000 0.450 39 V N -0.773 119.111 119.914 -0.050 0.000 2.490 39 V HA -0.184 3.927 4.120 -0.015 0.000 0.250 39 V C 2.101 178.210 176.094 0.025 0.000 1.061 39 V CA 2.265 64.573 62.300 0.014 0.000 1.064 39 V CB -0.902 30.969 31.823 0.079 0.000 0.670 39 V HN 0.175 nan 8.190 nan 0.000 0.461 40 D N 0.573 120.964 120.400 -0.015 0.000 2.144 40 D HA -0.130 4.501 4.640 -0.015 0.000 0.199 40 D C 1.882 178.206 176.300 0.040 0.000 0.984 40 D CA 1.836 55.853 54.000 0.029 0.000 0.834 40 D CB -0.253 40.534 40.800 -0.022 0.000 0.955 40 D HN 0.543 nan 8.370 nan 0.000 0.465 41 I N 0.152 120.728 120.570 0.010 0.000 2.252 41 I HA -0.214 3.947 4.170 -0.015 0.000 0.245 41 I C 2.303 178.458 176.117 0.063 0.000 1.102 41 I CA 0.669 61.999 61.300 0.051 0.000 1.385 41 I CB -0.231 37.803 38.000 0.056 0.000 1.064 41 I HN 0.071 nan 8.210 nan 0.000 0.414 42 Q N 0.586 120.414 119.800 0.048 0.000 2.170 42 Q HA -0.137 4.194 4.340 -0.015 0.000 0.203 42 Q C 2.324 178.374 176.000 0.082 0.000 0.976 42 Q CA 1.731 57.568 55.803 0.056 0.000 0.858 42 Q CB -0.762 27.997 28.738 0.035 0.000 0.907 42 Q HN 0.616 nan 8.270 nan 0.000 0.433 43 G N 0.110 108.964 108.800 0.090 0.000 2.418 43 G HA2 -0.208 3.743 3.960 -0.015 0.000 0.217 43 G HA3 -0.208 3.743 3.960 -0.015 0.000 0.217 43 G C 1.654 176.631 174.900 0.128 0.000 1.158 43 G CA 0.950 46.116 45.100 0.110 0.000 0.771 43 G HN 0.331 nan 8.290 nan 0.000 0.545 44 S N 0.270 116.040 115.700 0.117 0.000 2.387 44 S HA 0.006 4.467 4.470 -0.015 0.000 0.226 44 S C 2.393 177.085 174.600 0.153 0.000 1.026 44 S CA 1.027 59.315 58.200 0.147 0.000 0.972 44 S CB -0.201 63.074 63.200 0.125 0.000 0.814 44 S HN 0.340 nan 8.310 nan 0.000 0.477 45 M N 1.205 120.874 119.600 0.115 0.000 2.086 45 M HA -0.100 4.371 4.480 -0.015 0.000 0.261 45 M C 2.548 178.903 176.300 0.092 0.000 1.067 45 M CA 1.542 56.898 55.300 0.093 0.000 1.116 45 M CB -0.594 32.049 32.600 0.072 0.000 1.348 45 M HN 0.393 nan 8.290 nan 0.000 0.407 46 A N -0.544 122.340 122.820 0.106 0.000 1.883 46 A HA -0.232 4.079 4.320 -0.015 0.000 0.217 46 A C 2.016 179.664 177.584 0.108 0.000 1.186 46 A CA 1.573 53.669 52.037 0.099 0.000 0.624 46 A CB -1.145 17.926 19.000 0.118 0.000 0.822 46 A HN 0.562 nan 8.150 nan 0.000 0.444 47 Y N 0.480 120.798 120.300 0.030 0.000 2.242 47 Y HA -0.046 4.494 4.550 -0.017 0.000 0.291 47 Y C 2.673 178.583 175.900 0.017 0.000 1.137 47 Y CA 0.905 59.015 58.100 0.018 0.000 1.181 47 Y CB -0.451 38.019 38.460 0.016 0.000 0.989 47 Y HN 0.327 nan 8.280 nan 0.000 0.527 48 A N 0.310 123.182 122.820 0.087 0.000 1.877 48 A HA -0.228 4.083 4.320 -0.015 0.000 0.216 48 A C 2.234 179.790 177.584 -0.046 0.000 1.186 48 A CA 2.093 54.145 52.037 0.025 0.000 0.620 48 A CB -0.575 18.467 19.000 0.070 0.000 0.822 48 A HN 0.485 nan 8.150 nan 0.000 0.443 49 K N -0.345 120.041 120.400 -0.024 0.000 2.063 49 K HA -0.091 4.220 4.320 -0.015 0.000 0.208 49 K C 2.311 178.862 176.600 -0.082 0.000 1.048 49 K CA 1.164 57.430 56.287 -0.035 0.000 0.928 49 K CB -0.353 32.141 32.500 -0.010 0.000 0.713 49 K HN 0.455 nan 8.250 nan 0.000 0.442 50 A N 1.510 124.250 122.820 -0.134 0.000 1.902 50 A HA -0.139 4.172 4.320 -0.015 0.000 0.217 50 A C 2.133 179.572 177.584 -0.241 0.000 1.181 50 A CA 1.254 53.176 52.037 -0.191 0.000 0.623 50 A CB -0.667 18.176 19.000 -0.262 0.000 0.818 50 A HN 0.163 nan 8.150 nan 0.000 0.443 51 L N -0.626 120.400 121.223 -0.328 0.000 2.083 51 L HA -0.192 4.138 4.340 -0.015 0.000 0.209 51 L C 2.761 179.554 176.870 -0.129 0.000 1.083 51 L CA 1.586 56.271 54.840 -0.258 0.000 0.752 51 L CB -0.487 41.435 42.059 -0.229 0.000 0.899 51 L HN 0.494 nan 8.230 nan 0.000 0.433 52 E N 1.051 121.193 120.200 -0.096 0.000 2.077 52 E HA -0.275 4.066 4.350 -0.015 0.000 0.193 52 E C 2.107 178.675 176.600 -0.053 0.000 0.989 52 E CA 1.450 57.816 56.400 -0.055 0.000 0.800 52 E CB 0.080 29.758 29.700 -0.037 0.000 0.746 52 E HN 0.372 nan 8.360 nan 0.000 0.452 53 K N -0.090 120.271 120.400 -0.064 0.000 2.148 53 K HA -0.038 4.272 4.320 -0.015 0.000 0.204 53 K C 1.740 178.308 176.600 -0.054 0.000 1.050 53 K CA 1.107 57.363 56.287 -0.052 0.000 0.942 53 K CB -0.119 32.349 32.500 -0.054 0.000 0.724 53 K HN 0.077 nan 8.250 nan 0.000 0.446 54 A N -0.077 122.700 122.820 -0.073 0.000 2.238 54 A HA 0.202 4.513 4.320 -0.015 0.000 0.208 54 A C 1.325 178.881 177.584 -0.048 0.000 1.177 54 A CA 0.776 52.775 52.037 -0.064 0.000 0.804 54 A CB -0.433 18.515 19.000 -0.087 0.000 0.823 54 A HN 0.553 nan 8.150 nan 0.000 0.482 55 G N -0.701 108.073 108.800 -0.043 0.000 2.179 55 G HA2 -0.259 3.691 3.960 -0.015 0.000 0.260 55 G HA3 -0.259 3.691 3.960 -0.015 0.000 0.260 55 G C 0.754 175.638 174.900 -0.026 0.000 0.977 55 G CA 0.422 45.504 45.100 -0.029 0.000 0.641 55 G HN 0.334 nan 8.290 nan 0.000 0.533 56 I N -0.007 120.542 120.570 -0.036 0.000 2.439 56 I HA 0.224 4.385 4.170 -0.015 0.000 0.251 56 I C 1.489 177.598 176.117 -0.014 0.000 1.139 56 I CA 1.130 62.416 61.300 -0.024 0.000 1.438 56 I CB -0.669 37.311 38.000 -0.034 0.000 1.085 56 I HN 0.231 nan 8.210 nan 0.000 0.427 57 L N 0.086 121.297 121.223 -0.020 0.000 2.354 57 L HA 0.332 4.663 4.340 -0.015 0.000 0.269 57 L C 0.473 177.338 176.870 -0.009 0.000 1.005 57 L CA -0.619 54.216 54.840 -0.008 0.000 0.819 57 L CB 2.000 44.055 42.059 -0.007 0.000 1.311 57 L HN 0.031 nan 8.230 nan 0.000 0.423 58 T N -2.390 112.163 114.554 -0.003 0.000 2.816 58 T HA 0.177 4.518 4.350 -0.015 0.000 0.282 58 T C 0.811 175.509 174.700 -0.002 0.000 0.993 58 T CA -0.649 61.449 62.100 -0.003 0.000 0.994 58 T CB 1.566 70.434 68.868 0.000 0.000 1.025 58 T HN 0.533 nan 8.240 nan 0.000 0.529 59 K N 0.273 120.671 120.400 -0.003 0.000 2.147 59 K HA -0.054 4.257 4.320 -0.015 0.000 0.205 59 K C 2.210 178.811 176.600 0.003 0.000 1.049 59 K CA 1.711 57.997 56.287 -0.001 0.000 0.936 59 K CB -1.079 31.420 32.500 -0.002 0.000 0.722 59 K HN 0.713 nan 8.250 nan 0.000 0.446 60 T N 0.686 115.242 114.554 0.004 0.000 2.777 60 T HA -0.070 4.271 4.350 -0.015 0.000 0.266 60 T C 1.330 176.036 174.700 0.010 0.000 1.040 60 T CA 1.479 63.583 62.100 0.007 0.000 1.141 60 T CB -0.151 68.720 68.868 0.006 0.000 0.868 60 T HN 0.384 nan 8.240 nan 0.000 0.444 61 E N 0.559 120.765 120.200 0.010 0.000 2.077 61 E HA -0.089 4.251 4.350 -0.015 0.000 0.193 61 E C 2.133 178.744 176.600 0.018 0.000 0.989 61 E CA 0.715 57.124 56.400 0.015 0.000 0.800 61 E CB -0.230 29.478 29.700 0.015 0.000 0.746 61 E HN 0.219 nan 8.360 nan 0.000 0.452 62 L N 1.845 123.076 121.223 0.013 0.000 1.970 62 L HA -0.221 4.110 4.340 -0.015 0.000 0.212 62 L C 1.908 178.790 176.870 0.020 0.000 1.071 62 L CA 1.932 56.781 54.840 0.015 0.000 0.751 62 L CB -0.373 41.689 42.059 0.006 0.000 0.889 62 L HN 0.029 nan 8.230 nan 0.000 0.432 63 E N -0.549 119.661 120.200 0.016 0.000 2.130 63 E HA -0.316 4.025 4.350 -0.015 0.000 0.196 63 E C 2.166 178.779 176.600 0.022 0.000 0.998 63 E CA 1.594 58.005 56.400 0.017 0.000 0.806 63 E CB -0.180 29.528 29.700 0.013 0.000 0.738 63 E HN 0.484 nan 8.360 nan 0.000 0.459 64 K N 0.855 121.268 120.400 0.022 0.000 2.025 64 K HA -0.099 4.212 4.320 -0.015 0.000 0.207 64 K C 2.045 178.665 176.600 0.033 0.000 1.049 64 K CA 0.908 57.210 56.287 0.024 0.000 0.933 64 K CB 0.026 32.539 32.500 0.022 0.000 0.714 64 K HN 0.033 nan 8.250 nan 0.000 0.438 65 I N 0.964 121.556 120.570 0.037 0.000 2.202 65 I HA -0.288 3.872 4.170 -0.015 0.000 0.242 65 I C 2.107 178.257 176.117 0.054 0.000 1.091 65 I CA 1.114 62.444 61.300 0.050 0.000 1.368 65 I CB -0.232 37.801 38.000 0.056 0.000 1.058 65 I HN 0.172 nan 8.210 nan 0.000 0.410 66 L N -0.126 121.125 121.223 0.047 0.000 2.079 66 L HA -0.239 4.092 4.340 -0.015 0.000 0.210 66 L C 2.741 179.639 176.870 0.047 0.000 1.081 66 L CA 1.347 56.216 54.840 0.048 0.000 0.752 66 L CB -0.594 41.487 42.059 0.038 0.000 0.896 66 L HN 0.268 nan 8.230 nan 0.000 0.433 67 S N -0.001 115.723 115.700 0.040 0.000 2.355 67 S HA -0.125 4.336 4.470 -0.015 0.000 0.222 67 S C 2.025 176.651 174.600 0.045 0.000 1.031 67 S CA 1.404 59.626 58.200 0.037 0.000 0.993 67 S CB -0.405 62.812 63.200 0.028 0.000 0.859 67 S HN 0.508 nan 8.310 nan 0.000 0.453 68 G N 1.639 110.468 108.800 0.048 0.000 2.421 68 G HA2 -0.103 3.848 3.960 -0.015 0.000 0.216 68 G HA3 -0.103 3.848 3.960 -0.015 0.000 0.216 68 G C 1.446 176.393 174.900 0.079 0.000 1.171 68 G CA 0.892 46.026 45.100 0.056 0.000 0.775 68 G HN 0.510 nan 8.290 nan 0.000 0.543 69 L N 0.839 122.113 121.223 0.085 0.000 2.042 69 L HA -0.074 4.257 4.340 -0.015 0.000 0.210 69 L C 3.444 180.378 176.870 0.108 0.000 1.076 69 L CA 1.841 56.745 54.840 0.106 0.000 0.749 69 L CB -0.747 41.370 42.059 0.096 0.000 0.893 69 L HN 0.458 nan 8.230 nan 0.000 0.432 70 E N 0.792 121.042 120.200 0.083 0.000 2.110 70 E HA -0.252 4.089 4.350 -0.015 0.000 0.193 70 E C 2.389 179.040 176.600 0.086 0.000 0.988 70 E CA 1.988 58.435 56.400 0.077 0.000 0.804 70 E CB -0.818 28.916 29.700 0.056 0.000 0.745 70 E HN 0.586 nan 8.360 nan 0.000 0.458 71 K N 0.716 121.163 120.400 0.078 0.000 2.026 71 K HA 0.083 4.393 4.320 -0.015 0.000 0.208 71 K C 2.318 178.981 176.600 0.105 0.000 1.048 71 K CA 1.329 57.657 56.287 0.069 0.000 0.929 71 K CB -0.829 31.698 32.500 0.045 0.000 0.713 71 K HN 0.536 nan 8.250 nan 0.000 0.439 72 I N 0.808 121.468 120.570 0.149 0.000 2.208 72 I HA -0.274 3.887 4.170 -0.015 0.000 0.245 72 I C 2.880 179.196 176.117 0.331 0.000 1.097 72 I CA 1.715 63.167 61.300 0.255 0.000 1.363 72 I CB -0.355 37.837 38.000 0.319 0.000 1.051 72 I HN 0.457 nan 8.210 nan 0.000 0.413 73 S N 0.460 116.316 115.700 0.260 0.000 2.359 73 S HA -0.207 4.254 4.470 -0.015 0.000 0.224 73 S C 1.949 176.678 174.600 0.216 0.000 1.035 73 S CA 1.480 59.826 58.200 0.244 0.000 1.018 73 S CB -0.189 63.096 63.200 0.141 0.000 0.876 73 S HN 0.362 nan 8.310 nan 0.000 0.448 74 E N 0.874 121.162 120.200 0.148 0.000 2.268 74 E HA -0.068 4.273 4.350 -0.015 0.000 0.195 74 E C 2.024 178.689 176.600 0.108 0.000 0.995 74 E CA 0.692 57.158 56.400 0.109 0.000 0.836 74 E CB -0.217 29.524 29.700 0.070 0.000 0.763 74 E HN 0.716 nan 8.360 nan 0.000 0.491 75 E N -0.552 119.717 120.200 0.115 0.000 2.072 75 E HA -0.150 4.190 4.350 -0.015 0.000 0.190 75 E C 1.953 178.602 176.600 0.082 0.000 0.982 75 E CA 0.717 57.146 56.400 0.047 0.000 0.803 75 E CB -0.185 29.506 29.700 -0.015 0.000 0.755 75 E HN 0.329 nan 8.360 nan 0.000 0.453 76 W N 1.445 122.833 121.300 0.147 0.000 2.379 76 W HA -0.166 4.486 4.660 -0.014 0.000 0.307 76 W C 2.963 179.506 176.519 0.040 0.000 1.200 76 W CA 1.425 58.811 57.345 0.068 0.000 1.297 76 W CB -0.400 29.030 29.460 -0.050 0.000 1.140 76 W HN 0.075 nan 8.180 nan 0.000 0.507 77 S N 0.243 116.105 115.700 0.269 0.000 2.400 77 S HA -0.190 4.271 4.470 -0.015 0.000 0.232 77 S C 1.589 176.257 174.600 0.113 0.000 1.025 77 S CA 1.363 59.657 58.200 0.156 0.000 0.993 77 S CB -0.370 62.900 63.200 0.116 0.000 0.808 77 S HN 0.054 nan 8.310 nan 0.000 0.478 78 K N 1.023 121.483 120.400 0.100 0.000 2.426 78 K HA 0.341 4.652 4.320 -0.015 0.000 0.193 78 K C 1.217 177.852 176.600 0.058 0.000 1.028 78 K CA 0.508 56.833 56.287 0.062 0.000 1.047 78 K CB -0.456 32.069 32.500 0.041 0.000 0.821 78 K HN 0.567 nan 8.250 nan 0.000 0.513 79 G N 0.573 109.425 108.800 0.088 0.000 2.176 79 G HA2 -0.242 3.709 3.960 -0.015 0.000 0.252 79 G HA3 -0.242 3.709 3.960 -0.015 0.000 0.252 79 G C 0.513 175.429 174.900 0.027 0.000 1.024 79 G CA 0.515 45.663 45.100 0.079 0.000 0.755 79 G HN 0.346 nan 8.290 nan 0.000 0.507 80 V N -3.144 116.766 119.914 -0.007 0.000 3.427 80 V HA 0.633 4.744 4.120 -0.015 0.000 0.305 80 V C 1.030 177.032 176.094 -0.152 0.000 1.412 80 V CA -0.265 61.997 62.300 -0.064 0.000 1.086 80 V CB -0.517 31.269 31.823 -0.062 0.000 0.964 80 V HN 0.529 nan 8.190 nan 0.000 0.439 81 F N 1.649 121.371 119.950 -0.381 0.000 2.518 81 F HA 0.479 4.997 4.527 -0.014 0.000 0.359 81 F C 0.242 175.746 175.800 -0.493 0.000 1.118 81 F CA 0.095 57.700 58.000 -0.658 0.000 1.287 81 F CB 1.409 39.465 39.000 -1.572 0.000 1.132 81 F HN 0.014 nan 8.300 nan 0.000 0.587 82 V N 8.150 127.546 119.914 -0.863 0.000 2.334 82 V HA 0.463 4.573 4.120 -0.015 0.000 0.281 82 V C -1.121 174.789 176.094 -0.307 0.000 1.016 82 V CA -0.554 61.490 62.300 -0.426 0.000 0.832 82 V CB 1.196 32.806 31.823 -0.355 0.000 0.999 82 V HN 0.617 nan 8.190 nan 0.000 0.439 83 V N 6.733 126.674 119.914 0.045 0.000 2.530 83 V HA 0.599 4.710 4.120 -0.015 0.000 0.282 83 V C 0.752 176.880 176.094 0.057 0.000 1.048 83 V CA 0.352 62.764 62.300 0.187 0.000 0.997 83 V CB 1.072 33.024 31.823 0.214 0.000 0.987 83 V HN 1.080 nan 8.190 nan 0.000 0.477 84 K N 2.211 122.646 120.400 0.058 0.000 2.156 84 K HA 0.666 4.977 4.320 -0.015 0.000 0.250 84 K C 1.079 177.697 176.600 0.030 0.000 0.955 84 K CA 0.018 56.315 56.287 0.017 0.000 0.855 84 K CB 0.795 33.291 32.500 -0.006 0.000 1.101 84 K HN 0.863 nan 8.250 nan 0.000 0.434 85 Q N 0.240 120.049 119.800 0.015 0.000 2.217 85 Q HA -0.220 4.111 4.340 -0.015 0.000 0.209 85 Q C 2.252 178.262 176.000 0.017 0.000 0.988 85 Q CA 2.941 58.754 55.803 0.016 0.000 0.878 85 Q CB -1.231 nan 28.738 nan 0.000 0.909 85 Q HN 1.458 nan 8.270 nan 0.000 0.424 86 S N -0.058 115.652 115.700 0.017 0.000 2.481 86 S HA -0.019 4.442 4.470 -0.015 0.000 0.231 86 S C 0.227 174.842 174.600 0.024 0.000 0.996 86 S CA 0.313 58.523 58.200 0.017 0.000 0.942 86 S CB -0.070 63.138 63.200 0.013 0.000 0.768 86 S HN 0.636 nan 8.310 nan 0.000 0.520 87 D N 3.307 123.729 120.400 0.038 0.000 2.363 87 D HA 0.070 4.700 4.640 -0.015 0.000 0.263 87 D C 1.238 177.550 176.300 0.021 0.000 1.258 87 D CA 0.097 54.125 54.000 0.046 0.000 0.907 87 D CB 0.776 41.629 40.800 0.088 0.000 1.107 87 D HN 0.594 nan 8.370 nan 0.000 0.495 88 E N 1.694 121.901 120.200 0.010 0.000 2.385 88 E HA -0.052 4.288 4.350 -0.015 0.000 0.194 88 E C -0.046 176.532 176.600 -0.037 0.000 1.013 88 E CA 0.337 56.733 56.400 -0.007 0.000 0.866 88 E CB 0.102 29.805 29.700 0.003 0.000 0.832 88 E HN 0.563 nan 8.360 nan 0.000 0.500 89 D N -1.275 119.103 120.400 -0.036 0.000 2.671 89 D HA 0.097 4.727 4.640 -0.015 0.000 0.273 89 D C 0.462 176.681 176.300 -0.134 0.000 1.264 89 D CA -0.780 53.163 54.000 -0.095 0.000 0.788 89 D CB 0.181 40.966 40.800 -0.026 0.000 1.324 89 D HN -0.143 nan 8.370 nan 0.000 0.424 90 I N 0.475 120.866 120.570 -0.298 0.000 2.335 90 I HA -0.240 3.921 4.170 -0.015 0.000 0.251 90 I C 1.538 177.449 176.117 -0.344 0.000 1.129 90 I CA 1.816 62.890 61.300 -0.377 0.000 1.402 90 I CB -0.526 37.132 38.000 -0.569 0.000 1.069 90 I HN 0.445 nan 8.210 nan 0.000 0.424 91 H N -0.423 118.615 119.070 -0.053 0.000 2.353 91 H HA -0.070 4.476 4.556 -0.016 0.000 0.300 91 H C 2.144 177.466 175.328 -0.010 0.000 1.090 91 H CA 1.970 57.998 56.048 -0.035 0.000 1.327 91 H CB -1.056 28.680 29.762 -0.043 0.000 1.383 91 H HN 0.331 nan 8.280 nan 0.000 0.508 92 T N 1.048 115.651 114.554 0.082 0.000 2.857 92 T HA 0.007 4.347 4.350 -0.015 0.000 0.266 92 T C 2.354 177.109 174.700 0.092 0.000 1.048 92 T CA 0.961 63.098 62.100 0.061 0.000 1.139 92 T CB -0.284 68.608 68.868 0.041 0.000 0.874 92 T HN 0.441 nan 8.240 nan 0.000 0.455 93 A N 2.394 125.281 122.820 0.112 0.000 1.902 93 A HA -0.148 4.163 4.320 -0.015 0.000 0.217 93 A C 2.277 180.061 177.584 0.332 0.000 1.181 93 A CA 1.450 53.630 52.037 0.240 0.000 0.623 93 A CB -0.551 18.613 19.000 0.274 0.000 0.818 93 A HN 0.349 nan 8.150 nan 0.000 0.443 94 N N -0.102 118.731 118.700 0.222 0.000 2.171 94 N HA -0.102 4.629 4.740 -0.015 0.000 0.184 94 N C 1.681 177.309 175.510 0.197 0.000 1.021 94 N CA 1.453 54.655 53.050 0.253 0.000 0.854 94 N CB -0.399 38.177 38.487 0.149 0.000 0.994 94 N HN 0.657 nan 8.380 nan 0.000 0.426 95 E N 0.716 120.994 120.200 0.130 0.000 2.051 95 E HA -0.191 4.150 4.350 -0.015 0.000 0.192 95 E C 2.058 178.708 176.600 0.084 0.000 0.991 95 E CA 0.765 57.217 56.400 0.086 0.000 0.799 95 E CB -0.082 29.638 29.700 0.033 0.000 0.748 95 E HN 0.305 nan 8.360 nan 0.000 0.449 96 R N 1.173 121.727 120.500 0.090 0.000 2.094 96 R HA -0.218 4.113 4.340 -0.015 0.000 0.239 96 R C 2.388 178.727 176.300 0.064 0.000 1.137 96 R CA 1.790 57.930 56.100 0.067 0.000 0.943 96 R CB -0.124 30.217 30.300 0.068 0.000 0.850 96 R HN -0.079 nan 8.270 nan 0.000 0.433 97 R N 0.709 121.277 120.500 0.113 0.000 2.096 97 R HA -0.111 4.220 4.340 -0.015 0.000 0.235 97 R C 2.150 178.494 176.300 0.072 0.000 1.127 97 R CA 1.314 57.459 56.100 0.074 0.000 0.968 97 R CB -0.839 29.569 30.300 0.180 0.000 0.861 97 R HN 0.368 nan 8.270 nan 0.000 0.440 98 L N 0.746 122.030 121.223 0.103 0.000 2.056 98 L HA -0.050 4.281 4.340 -0.015 0.000 0.207 98 L C 2.104 179.005 176.870 0.051 0.000 1.078 98 L CA 1.923 56.813 54.840 0.083 0.000 0.749 98 L CB -0.571 41.544 42.059 0.094 0.000 0.901 98 L HN 0.167 nan 8.230 nan 0.000 0.433 99 K N -0.547 119.880 120.400 0.044 0.000 2.057 99 K HA -0.206 4.105 4.320 -0.015 0.000 0.207 99 K C 1.947 178.555 176.600 0.014 0.000 1.049 99 K CA 1.782 58.086 56.287 0.028 0.000 0.931 99 K CB -0.051 32.464 32.500 0.024 0.000 0.714 99 K HN 0.470 nan 8.250 nan 0.000 0.440 100 E N 0.197 120.400 120.200 0.006 0.000 2.077 100 E HA -0.184 4.157 4.350 -0.015 0.000 0.193 100 E C 1.912 178.505 176.600 -0.012 0.000 0.989 100 E CA 0.851 57.243 56.400 -0.014 0.000 0.800 100 E CB 0.080 29.757 29.700 -0.038 0.000 0.746 100 E HN 0.201 nan 8.360 nan 0.000 0.452 101 L N 0.332 121.554 121.223 -0.002 0.000 2.131 101 L HA -0.037 4.294 4.340 -0.015 0.000 0.206 101 L C 2.368 179.243 176.870 0.008 0.000 1.087 101 L CA 1.454 56.294 54.840 0.001 0.000 0.767 101 L CB -0.562 41.505 42.059 0.012 0.000 0.917 101 L HN 0.288 nan 8.230 nan 0.000 0.441 102 I N -4.885 115.695 120.570 0.017 0.000 4.327 102 I HA 0.496 4.657 4.170 -0.015 0.000 0.331 102 I C 0.930 177.057 176.117 0.017 0.000 1.348 102 I CA 0.292 61.603 61.300 0.018 0.000 1.152 102 I CB 0.694 38.710 38.000 0.027 0.000 1.151 102 I HN 0.189 nan 8.210 nan 0.000 0.410 103 G N 2.204 111.014 108.800 0.016 0.000 2.615 103 G HA2 -0.257 3.694 3.960 -0.015 0.000 0.218 103 G HA3 -0.257 3.694 3.960 -0.015 0.000 0.218 103 G C 0.084 174.996 174.900 0.020 0.000 1.339 103 G CA 0.198 45.306 45.100 0.014 0.000 0.884 103 G HN 0.278 nan 8.290 nan 0.000 0.559 104 D N -0.382 120.028 120.400 0.017 0.000 2.149 104 D HA -0.190 4.441 4.640 -0.015 0.000 0.194 104 D C 2.476 178.792 176.300 0.027 0.000 1.001 104 D CA 1.806 55.819 54.000 0.021 0.000 0.849 104 D CB -0.040 40.770 40.800 0.017 0.000 0.939 104 D HN 0.493 nan 8.370 nan 0.000 0.449 105 I N 1.546 122.132 120.570 0.027 0.000 2.290 105 I HA -0.306 3.855 4.170 -0.015 0.000 0.253 105 I C 2.147 178.289 176.117 0.043 0.000 1.112 105 I CA 1.313 62.632 61.300 0.031 0.000 1.377 105 I CB -0.328 37.689 38.000 0.027 0.000 1.060 105 I HN -0.061 nan 8.210 nan 0.000 0.428 106 A N 0.365 123.211 122.820 0.044 0.000 1.978 106 A HA -0.070 4.241 4.320 -0.015 0.000 0.220 106 A C 2.433 180.056 177.584 0.065 0.000 1.170 106 A CA 1.523 53.593 52.037 0.056 0.000 0.636 106 A CB -1.758 17.273 19.000 0.051 0.000 0.810 106 A HN 0.554 nan 8.150 nan 0.000 0.448 107 G N -0.386 108.447 108.800 0.055 0.000 2.470 107 G HA2 -0.200 3.751 3.960 -0.015 0.000 0.220 107 G HA3 -0.200 3.751 3.960 -0.015 0.000 0.220 107 G C 1.530 176.483 174.900 0.088 0.000 1.121 107 G CA 0.922 46.060 45.100 0.062 0.000 0.766 107 G HN 0.604 nan 8.290 nan 0.000 0.553 108 K N -0.486 119.962 120.400 0.080 0.000 2.362 108 K HA 0.065 4.375 4.320 -0.015 0.000 0.200 108 K C 2.156 178.832 176.600 0.126 0.000 1.046 108 K CA 0.191 56.529 56.287 0.086 0.000 0.952 108 K CB -0.109 32.427 32.500 0.060 0.000 0.753 108 K HN 0.271 nan 8.250 nan 0.000 0.466 109 L N 0.594 121.904 121.223 0.146 0.000 2.191 109 L HA -0.173 4.158 4.340 -0.015 0.000 0.212 109 L C 1.865 178.896 176.870 0.267 0.000 1.103 109 L CA 1.752 56.715 54.840 0.206 0.000 0.769 109 L CB -0.369 41.794 42.059 0.175 0.000 0.908 109 L HN 0.290 nan 8.230 nan 0.000 0.438 110 H N -1.345 117.776 119.070 0.083 0.000 2.539 110 H HA 0.093 4.640 4.556 -0.016 0.000 0.267 110 H C -0.051 175.318 175.328 0.067 0.000 0.982 110 H CA 0.130 56.196 56.048 0.030 0.000 1.146 110 H CB 0.138 29.897 29.762 -0.005 0.000 1.382 110 H HN 0.238 nan 8.280 nan 0.000 0.577 111 T N 0.302 114.940 114.554 0.139 0.000 2.778 111 T HA 0.076 4.417 4.350 -0.015 0.000 0.282 111 T C 1.233 176.005 174.700 0.120 0.000 0.983 111 T CA 0.881 63.040 62.100 0.098 0.000 1.193 111 T CB 0.233 69.157 68.868 0.095 0.000 0.938 111 T HN 0.654 nan 8.240 nan 0.000 0.523 112 G N 3.211 112.023 108.800 0.020 0.000 2.212 112 G HA2 -0.285 3.666 3.960 -0.015 0.000 0.266 112 G HA3 -0.285 3.666 3.960 -0.015 0.000 0.266 112 G C 0.242 175.110 174.900 -0.054 0.000 0.978 112 G CA 0.401 45.519 45.100 0.029 0.000 0.632 112 G HN 0.826 nan 8.290 nan 0.000 0.537 113 R N 0.321 120.656 120.500 -0.274 0.000 2.604 113 R HA 0.675 5.005 4.340 -0.015 0.000 0.287 113 R C -0.253 175.640 176.300 -0.679 0.000 0.970 113 R CA 0.252 56.015 56.100 -0.562 0.000 0.946 113 R CB 1.426 31.137 30.300 -0.982 0.000 1.127 113 R HN 0.303 nan 8.270 nan 0.000 0.473 114 S N 1.218 116.654 115.700 -0.440 0.000 2.600 114 S HA 0.268 4.729 4.470 -0.015 0.000 0.300 114 S C 0.675 175.165 174.600 -0.183 0.000 1.087 114 S CA -0.790 57.239 58.200 -0.285 0.000 0.965 114 S CB 1.930 65.007 63.200 -0.206 0.000 1.089 114 S HN 0.784 nan 8.310 nan 0.000 0.496 115 R N 2.039 122.484 120.500 -0.092 0.000 2.127 115 R HA -0.034 4.297 4.340 -0.015 0.000 0.238 115 R C 1.550 177.706 176.300 -0.240 0.000 1.134 115 R CA 2.131 58.136 56.100 -0.159 0.000 0.975 115 R CB -0.490 29.712 30.300 -0.164 0.000 0.865 115 R HN 0.674 nan 8.270 nan 0.000 0.447 116 N N 0.823 119.348 118.700 -0.293 0.000 2.069 116 N HA -0.185 4.546 4.740 -0.015 0.000 0.191 116 N C 1.092 176.508 175.510 -0.157 0.000 1.031 116 N CA 1.821 54.688 53.050 -0.305 0.000 0.852 116 N CB -0.394 37.880 38.487 -0.355 0.000 1.018 116 N HN 0.517 nan 8.380 nan 0.000 0.423 117 D N -0.209 120.094 120.400 -0.161 0.000 2.305 117 D HA -0.088 4.543 4.640 -0.015 0.000 0.206 117 D C 1.639 177.855 176.300 -0.139 0.000 0.974 117 D CA 0.423 54.344 54.000 -0.132 0.000 0.871 117 D CB -0.467 40.252 40.800 -0.135 0.000 0.947 117 D HN 0.344 nan 8.370 nan 0.000 0.516 118 Q N 0.498 120.194 119.800 -0.173 0.000 2.123 118 Q HA -0.059 4.271 4.340 -0.015 0.000 0.199 118 Q C 2.093 178.016 176.000 -0.128 0.000 0.966 118 Q CA 0.717 56.425 55.803 -0.159 0.000 0.845 118 Q CB 0.179 28.807 28.738 -0.183 0.000 0.907 118 Q HN 0.136 nan 8.270 nan 0.000 0.439 119 V N 0.430 120.247 119.914 -0.163 0.000 2.307 119 V HA -0.193 3.918 4.120 -0.015 0.000 0.245 119 V C 2.333 178.451 176.094 0.040 0.000 1.045 119 V CA 1.739 63.984 62.300 -0.092 0.000 1.024 119 V CB -0.042 31.727 31.823 -0.089 0.000 0.651 119 V HN 0.532 nan 8.190 nan 0.000 0.449 120 V N -2.620 117.318 119.914 0.040 0.000 2.515 120 V HA -0.180 3.931 4.120 -0.015 0.000 0.250 120 V C 2.282 178.379 176.094 0.005 0.000 1.058 120 V CA 2.387 64.735 62.300 0.081 0.000 1.064 120 V CB -1.687 30.177 31.823 0.067 0.000 0.675 120 V HN 0.542 nan 8.190 nan 0.000 0.461 121 T N 0.657 115.200 114.554 -0.018 0.000 2.708 121 T HA -0.159 4.182 4.350 -0.015 0.000 0.266 121 T C 1.651 176.424 174.700 0.123 0.000 1.037 121 T CA 1.996 64.102 62.100 0.009 0.000 1.146 121 T CB -0.488 68.376 68.868 -0.006 0.000 0.865 121 T HN 0.552 nan 8.240 nan 0.000 0.435 122 D N 0.900 121.372 120.400 0.120 0.000 2.097 122 D HA -0.044 4.587 4.640 -0.015 0.000 0.195 122 D C 2.013 178.441 176.300 0.212 0.000 0.989 122 D CA 0.578 54.677 54.000 0.165 0.000 0.827 122 D CB -0.505 40.410 40.800 0.193 0.000 0.966 122 D HN 0.145 nan 8.370 nan 0.000 0.456 123 L N 1.179 122.526 121.223 0.207 0.000 2.046 123 L HA -0.134 4.196 4.340 -0.015 0.000 0.208 123 L C 1.919 178.958 176.870 0.283 0.000 1.077 123 L CA 1.772 56.778 54.840 0.278 0.000 0.747 123 L CB -0.319 41.915 42.059 0.291 0.000 0.896 123 L HN -0.112 nan 8.230 nan 0.000 0.432 124 K N -0.848 119.626 120.400 0.123 0.000 2.026 124 K HA -0.145 4.165 4.320 -0.015 0.000 0.208 124 K C 2.101 178.776 176.600 0.124 0.000 1.048 124 K CA 1.587 57.894 56.287 0.032 0.000 0.929 124 K CB -0.347 32.090 32.500 -0.105 0.000 0.713 124 K HN 0.308 nan 8.250 nan 0.000 0.439 125 L N 0.059 121.391 121.223 0.181 0.000 2.046 125 L HA -0.196 4.134 4.340 -0.015 0.000 0.208 125 L C 2.394 179.288 176.870 0.041 0.000 1.077 125 L CA 1.111 55.976 54.840 0.043 0.000 0.747 125 L CB -0.393 41.707 42.059 0.069 0.000 0.896 125 L HN 0.134 nan 8.230 nan 0.000 0.432 126 F N 0.377 120.338 119.950 0.018 0.000 2.102 126 F HA -0.240 4.280 4.527 -0.011 0.000 0.298 126 F C 2.434 178.233 175.800 -0.002 0.000 1.105 126 F CA 1.583 59.597 58.000 0.024 0.000 1.239 126 F CB -0.150 38.915 39.000 0.109 0.000 0.991 126 F HN -0.070 nan 8.300 nan 0.000 0.474 127 M N 0.161 119.758 119.600 -0.006 0.000 2.175 127 M HA -0.198 4.272 4.480 -0.015 0.000 0.264 127 M C 2.324 178.478 176.300 -0.244 0.000 1.063 127 M CA 1.804 56.988 55.300 -0.194 0.000 1.119 127 M CB -0.498 32.069 32.600 -0.055 0.000 1.377 127 M HN 0.117 nan 8.290 nan 0.000 0.415 128 K N 0.553 120.856 120.400 -0.163 0.000 2.032 128 K HA -0.187 4.124 4.320 -0.015 0.000 0.209 128 K C 1.598 178.077 176.600 -0.202 0.000 1.048 128 K CA 1.646 57.833 56.287 -0.167 0.000 0.927 128 K CB 0.011 32.404 32.500 -0.178 0.000 0.712 128 K HN 0.269 nan 8.250 nan 0.000 0.441 129 N N 0.298 118.852 118.700 -0.244 0.000 2.142 129 N HA -0.085 4.646 4.740 -0.015 0.000 0.186 129 N C 1.822 177.165 175.510 -0.278 0.000 1.023 129 N CA 1.300 54.205 53.050 -0.241 0.000 0.852 129 N CB -0.359 37.988 38.487 -0.233 0.000 0.998 129 N HN 0.109 nan 8.380 nan 0.000 0.424 130 S N 0.947 116.387 115.700 -0.434 0.000 2.368 130 S HA -0.030 4.431 4.470 -0.015 0.000 0.225 130 S C 1.885 176.388 174.600 -0.162 0.000 1.030 130 S CA 0.614 58.590 58.200 -0.374 0.000 0.999 130 S CB -0.169 62.690 63.200 -0.569 0.000 0.844 130 S HN 0.119 nan 8.310 nan 0.000 0.459 131 L N 1.579 122.706 121.223 -0.161 0.000 2.141 131 L HA -0.006 4.325 4.340 -0.015 0.000 0.209 131 L C 2.423 179.252 176.870 -0.069 0.000 1.094 131 L CA 1.354 56.152 54.840 -0.070 0.000 0.763 131 L CB -0.996 41.002 42.059 -0.101 0.000 0.908 131 L HN 0.185 nan 8.230 nan 0.000 0.437 132 S N -0.644 114.993 115.700 -0.105 0.000 2.368 132 S HA -0.084 4.377 4.470 -0.015 0.000 0.224 132 S C 2.006 176.544 174.600 -0.103 0.000 1.029 132 S CA 1.164 59.304 58.200 -0.100 0.000 0.988 132 S CB -0.256 62.877 63.200 -0.112 0.000 0.838 132 S HN 0.344 nan 8.310 nan 0.000 0.462 133 I N 1.165 121.672 120.570 -0.104 0.000 2.252 133 I HA -0.140 4.021 4.170 -0.015 0.000 0.245 133 I C 2.022 178.084 176.117 -0.092 0.000 1.102 133 I CA 1.079 62.299 61.300 -0.134 0.000 1.385 133 I CB -0.339 37.624 38.000 -0.061 0.000 1.064 133 I HN 0.234 nan 8.210 nan 0.000 0.414 134 I N -0.011 120.594 120.570 0.058 0.000 2.179 134 I HA -0.332 3.828 4.170 -0.015 0.000 0.242 134 I C 2.814 179.006 176.117 0.125 0.000 1.088 134 I CA 1.517 62.928 61.300 0.185 0.000 1.357 134 I CB -0.377 37.783 38.000 0.266 0.000 1.051 134 I HN 0.236 nan 8.210 nan 0.000 0.409 135 S N 0.218 115.944 115.700 0.042 0.000 2.365 135 S HA -0.242 4.219 4.470 -0.015 0.000 0.225 135 S C 2.088 176.684 174.600 -0.007 0.000 1.039 135 S CA 2.458 60.667 58.200 0.015 0.000 1.033 135 S CB -0.433 62.746 63.200 -0.035 0.000 0.887 135 S HN 0.436 nan 8.310 nan 0.000 0.447 136 T N 1.418 115.919 114.554 -0.088 0.000 2.684 136 T HA -0.106 4.235 4.350 -0.015 0.000 0.267 136 T C 1.644 176.295 174.700 -0.082 0.000 1.036 136 T CA 1.645 63.664 62.100 -0.135 0.000 1.148 136 T CB -0.594 68.115 68.868 -0.265 0.000 0.863 136 T HN 0.552 nan 8.240 nan 0.000 0.436 137 H N 0.440 119.530 119.070 0.032 0.000 2.423 137 H HA 0.131 4.679 4.556 -0.012 0.000 0.297 137 H C 2.329 177.678 175.328 0.035 0.000 1.075 137 H CA 0.595 56.663 56.048 0.033 0.000 1.342 137 H CB -0.504 29.283 29.762 0.041 0.000 1.395 137 H HN 0.249 nan 8.280 nan 0.000 0.530 138 L N 0.399 121.721 121.223 0.165 0.000 2.044 138 L HA -0.122 4.208 4.340 -0.015 0.000 0.205 138 L C 2.209 179.124 176.870 0.075 0.000 1.075 138 L CA 0.882 55.796 54.840 0.124 0.000 0.747 138 L CB -0.260 41.891 42.059 0.154 0.000 0.903 138 L HN 0.197 nan 8.230 nan 0.000 0.435 139 L N -0.447 120.807 121.223 0.053 0.000 2.141 139 L HA -0.234 4.097 4.340 -0.015 0.000 0.209 139 L C 2.550 179.436 176.870 0.026 0.000 1.094 139 L CA 0.858 55.715 54.840 0.028 0.000 0.763 139 L CB -0.370 41.695 42.059 0.010 0.000 0.908 139 L HN 0.351 nan 8.230 nan 0.000 0.437 140 Q N 0.385 120.210 119.800 0.040 0.000 2.119 140 Q HA -0.182 4.149 4.340 -0.015 0.000 0.201 140 Q C 2.105 178.124 176.000 0.031 0.000 0.972 140 Q CA 1.565 57.393 55.803 0.042 0.000 0.847 140 Q CB -0.260 28.522 28.738 0.073 0.000 0.903 140 Q HN 0.467 nan 8.270 nan 0.000 0.433 141 L N -0.426 120.816 121.223 0.032 0.000 2.027 141 L HA -0.129 4.202 4.340 -0.015 0.000 0.206 141 L C 2.114 178.978 176.870 -0.010 0.000 1.074 141 L CA 1.318 56.160 54.840 0.003 0.000 0.745 141 L CB -0.271 41.788 42.059 0.001 0.000 0.898 141 L HN 0.338 nan 8.230 nan 0.000 0.433 142 I N 0.018 120.587 120.570 -0.002 0.000 2.226 142 I HA -0.364 3.797 4.170 -0.015 0.000 0.245 142 I C 2.612 178.720 176.117 -0.016 0.000 1.100 142 I CA 1.441 62.732 61.300 -0.015 0.000 1.374 142 I CB -0.378 37.619 38.000 -0.006 0.000 1.057 142 I HN 0.299 nan 8.210 nan 0.000 0.413 143 K N 0.735 121.133 120.400 -0.004 0.000 2.097 143 K HA -0.166 4.145 4.320 -0.015 0.000 0.206 143 K C 2.042 178.642 176.600 -0.000 0.000 1.049 143 K CA 1.857 58.144 56.287 -0.001 0.000 0.933 143 K CB -0.055 32.449 32.500 0.007 0.000 0.717 143 K HN 0.221 nan 8.250 nan 0.000 0.442 144 T N 1.764 116.319 114.554 0.001 0.000 2.746 144 T HA -0.111 4.229 4.350 -0.015 0.000 0.267 144 T C 1.795 176.492 174.700 -0.005 0.000 1.039 144 T CA 1.352 63.454 62.100 0.004 0.000 1.142 144 T CB -0.120 68.748 68.868 0.000 0.000 0.866 144 T HN 0.148 nan 8.240 nan 0.000 0.444 145 L N 0.591 121.797 121.223 -0.028 0.000 2.027 145 L HA -0.074 4.257 4.340 -0.015 0.000 0.206 145 L C 2.688 179.528 176.870 -0.050 0.000 1.074 145 L CA 0.875 55.683 54.840 -0.053 0.000 0.745 145 L CB -0.689 41.319 42.059 -0.086 0.000 0.898 145 L HN 0.127 nan 8.230 nan 0.000 0.433 146 V N -0.461 119.430 119.914 -0.039 0.000 2.295 146 V HA -0.241 3.870 4.120 -0.015 0.000 0.246 146 V C 2.535 178.623 176.094 -0.010 0.000 1.049 146 V CA 1.673 63.954 62.300 -0.031 0.000 1.024 146 V CB -0.531 31.277 31.823 -0.025 0.000 0.648 146 V HN 0.433 nan 8.190 nan 0.000 0.447 147 E N 0.113 120.314 120.200 0.002 0.000 2.110 147 E HA -0.231 4.110 4.350 -0.015 0.000 0.193 147 E C 2.317 178.936 176.600 0.033 0.000 0.988 147 E CA 1.206 57.616 56.400 0.018 0.000 0.804 147 E CB -0.295 29.418 29.700 0.022 0.000 0.745 147 E HN 0.548 nan 8.360 nan 0.000 0.458 148 R N 0.709 121.230 120.500 0.035 0.000 2.115 148 R HA -0.031 4.300 4.340 -0.015 0.000 0.230 148 R C 2.198 178.540 176.300 0.071 0.000 1.111 148 R CA 1.150 57.292 56.100 0.071 0.000 0.976 148 R CB -0.095 30.259 30.300 0.090 0.000 0.870 148 R HN 0.117 nan 8.270 nan 0.000 0.445 149 A N 0.641 123.468 122.820 0.012 0.000 1.930 149 A HA -0.054 4.257 4.320 -0.015 0.000 0.217 149 A C 2.324 179.930 177.584 0.037 0.000 1.175 149 A CA 1.486 53.520 52.037 -0.005 0.000 0.627 149 A CB -0.710 18.256 19.000 -0.057 0.000 0.815 149 A HN 0.511 nan 8.150 nan 0.000 0.443 150 A N 0.056 122.895 122.820 0.031 0.000 1.877 150 A HA -0.085 4.225 4.320 -0.015 0.000 0.216 150 A C 2.110 179.727 177.584 0.055 0.000 1.186 150 A CA 1.554 53.613 52.037 0.036 0.000 0.620 150 A CB -0.599 18.417 19.000 0.027 0.000 0.822 150 A HN 0.486 nan 8.150 nan 0.000 0.443 151 I N -0.598 120.011 120.570 0.065 0.000 2.315 151 I HA -0.192 3.969 4.170 -0.015 0.000 0.248 151 I C 1.511 177.687 176.117 0.098 0.000 1.117 151 I CA 1.332 62.678 61.300 0.075 0.000 1.404 151 I CB -0.224 37.823 38.000 0.078 0.000 1.071 151 I HN 0.382 nan 8.210 nan 0.000 0.419 152 E N 0.426 120.711 120.200 0.141 0.000 2.437 152 E HA 0.108 4.449 4.350 -0.015 0.000 0.195 152 E C 1.642 178.355 176.600 0.189 0.000 1.029 152 E CA -0.183 56.332 56.400 0.191 0.000 0.948 152 E CB 0.333 30.236 29.700 0.338 0.000 1.082 152 E HN 0.432 nan 8.360 nan 0.000 0.456 153 I N 1.180 121.825 120.570 0.125 0.000 2.623 153 I HA -0.269 3.892 4.170 -0.015 0.000 0.261 153 I C 0.893 177.069 176.117 0.099 0.000 1.204 153 I CA 1.310 62.672 61.300 0.102 0.000 1.444 153 I CB 0.296 38.337 38.000 0.068 0.000 1.094 153 I HN 0.046 nan 8.210 nan 0.000 0.451 154 D N 0.019 120.474 120.400 0.092 0.000 2.350 154 D HA 0.099 4.729 4.640 -0.015 0.000 0.213 154 D C 0.598 176.942 176.300 0.072 0.000 1.031 154 D CA 0.271 54.315 54.000 0.074 0.000 0.861 154 D CB 0.197 41.030 40.800 0.055 0.000 0.926 154 D HN 0.104 nan 8.370 nan 0.000 0.520 155 V N 1.886 121.857 119.914 0.095 0.000 2.637 155 V HA 0.123 4.234 4.120 -0.015 0.000 0.296 155 V C 0.587 176.724 176.094 0.072 0.000 1.046 155 V CA 0.064 62.397 62.300 0.056 0.000 1.066 155 V CB 1.196 33.041 31.823 0.038 0.000 0.968 155 V HN -0.049 nan 8.190 nan 0.000 0.483 156 I N 5.926 126.489 120.570 -0.012 0.000 2.545 156 I HA 0.670 4.831 4.170 -0.015 0.000 0.292 156 I C -0.368 175.652 176.117 -0.161 0.000 1.040 156 I CA -0.500 60.782 61.300 -0.031 0.000 1.068 156 I CB 1.797 39.796 38.000 -0.002 0.000 1.251 156 I HN 0.590 nan 8.210 nan 0.000 0.424 157 L N 3.983 125.099 121.223 -0.177 0.000 2.654 157 L HA 0.797 5.128 4.340 -0.015 0.000 0.257 157 L C -3.040 173.672 176.870 -0.263 0.000 1.093 157 L CA -2.190 52.444 54.840 -0.343 0.000 0.903 157 L CB 1.926 43.647 42.059 -0.563 0.000 1.520 157 L HN 0.136 nan 8.230 nan 0.000 0.402 158 P HA 0.272 nan 4.420 nan 0.000 0.276 158 P C -0.489 176.647 177.300 -0.274 0.000 1.230 158 P CA 0.102 63.009 63.100 -0.322 0.000 0.776 158 P CB 1.090 32.514 31.700 -0.461 0.000 0.888 159 G N 2.154 110.828 108.800 -0.209 0.000 2.395 159 G HA2 0.469 4.420 3.960 -0.015 0.000 0.283 159 G HA3 0.469 4.420 3.960 -0.015 0.000 0.283 159 G C -1.439 173.371 174.900 -0.150 0.000 1.178 159 G CA -0.113 44.961 45.100 -0.044 0.000 0.837 159 G HN 0.322 nan 8.290 nan 0.000 0.518 160 Y N -0.006 120.382 120.300 0.146 0.000 2.468 160 Y HA 0.643 5.184 4.550 -0.016 0.000 0.342 160 Y C 0.445 176.400 175.900 0.092 0.000 1.021 160 Y CA -0.763 57.429 58.100 0.154 0.000 1.079 160 Y CB 2.794 41.397 38.460 0.238 0.000 1.226 160 Y HN 0.453 nan 8.280 nan 0.000 0.460 161 S N 2.278 118.109 115.700 0.218 0.000 2.619 161 S HA 0.328 4.789 4.470 -0.015 0.000 0.280 161 S C -0.874 173.758 174.600 0.053 0.000 1.150 161 S CA -0.899 57.309 58.200 0.015 0.000 0.978 161 S CB 0.604 63.767 63.200 -0.062 0.000 1.041 161 S HN 0.911 nan 8.310 nan 0.000 0.485 162 H N 1.706 120.865 119.070 0.150 0.000 2.992 162 H HA -0.134 4.413 4.556 -0.015 0.000 0.266 162 H C 0.308 175.734 175.328 0.163 0.000 1.200 162 H CA 0.699 56.823 56.048 0.127 0.000 1.135 162 H CB -1.367 28.456 29.762 0.103 0.000 1.282 162 H HN 0.699 nan 8.280 nan 0.000 0.351 163 L N -1.058 120.331 121.223 0.276 0.000 4.040 163 L HA -0.254 4.077 4.340 -0.015 0.000 0.410 163 L C 0.001 177.143 176.870 0.454 0.000 1.187 163 L CA 1.508 56.540 54.840 0.320 0.000 0.956 163 L CB -0.469 41.706 42.059 0.194 0.000 2.022 163 L HN 0.430 nan 8.230 nan 0.000 0.897 164 Q N 0.160 120.226 119.800 0.444 0.000 2.345 164 Q HA 0.427 4.758 4.340 -0.015 0.000 0.268 164 Q C 0.003 176.137 176.000 0.224 0.000 1.054 164 Q CA -0.736 55.266 55.803 0.332 0.000 0.835 164 Q CB 1.712 30.586 28.738 0.226 0.000 1.339 164 Q HN 0.255 nan 8.270 nan 0.000 0.447 165 K N 0.912 121.340 120.400 0.046 0.000 2.412 165 K HA 0.221 4.532 4.320 -0.015 0.000 0.284 165 K C 0.315 176.863 176.600 -0.088 0.000 1.046 165 K CA 0.143 56.291 56.287 -0.230 0.000 0.999 165 K CB 0.685 33.072 32.500 -0.187 0.000 0.941 165 K HN 0.659 nan 8.250 nan 0.000 0.474 166 A N 3.954 126.706 122.820 -0.113 0.000 2.050 166 A HA 0.022 4.333 4.320 -0.015 0.000 0.214 166 A C 0.029 177.608 177.584 -0.008 0.000 1.577 166 A CA 0.434 52.466 52.037 -0.008 0.000 0.752 166 A CB 0.248 19.263 19.000 0.025 0.000 1.220 166 A HN 0.775 nan 8.150 nan 0.000 0.543 167 Q N -0.851 118.925 119.800 -0.041 0.000 2.418 167 Q HA 0.558 4.888 4.340 -0.015 0.000 0.282 167 Q C -3.177 172.802 176.000 -0.034 0.000 1.044 167 Q CA -2.271 53.531 55.803 -0.001 0.000 0.813 167 Q CB 1.721 30.478 28.738 0.031 0.000 1.428 167 Q HN 0.029 nan 8.270 nan 0.000 0.402 168 P HA 0.120 nan 4.420 nan 0.000 0.265 168 P C -0.797 176.506 177.300 0.006 0.000 1.193 168 P CA 0.335 63.442 63.100 0.013 0.000 0.765 168 P CB 0.303 32.101 31.700 0.164 0.000 0.823 169 I N -1.381 119.182 120.570 -0.012 0.000 3.102 169 I HA 0.581 4.742 4.170 -0.015 0.000 0.310 169 I C -0.726 175.419 176.117 0.047 0.000 1.246 169 I CA -1.705 59.599 61.300 0.007 0.000 0.979 169 I CB 2.427 40.429 38.000 0.004 0.000 1.267 169 I HN 0.027 nan 8.210 nan 0.000 0.451 170 R N 2.154 122.698 120.500 0.075 0.000 2.390 170 R HA 0.118 4.449 4.340 -0.015 0.000 0.291 170 R C 0.638 177.050 176.300 0.187 0.000 1.070 170 R CA -0.386 55.784 56.100 0.116 0.000 1.014 170 R CB 1.127 31.487 30.300 0.099 0.000 1.007 170 R HN 0.881 nan 8.270 nan 0.000 0.466 171 W N 3.270 124.577 121.300 0.013 0.000 2.325 171 W HA -0.241 4.411 4.660 -0.014 0.000 0.299 171 W C 0.592 177.209 176.519 0.163 0.000 1.215 171 W CA 1.637 59.016 57.345 0.058 0.000 1.244 171 W CB 0.085 29.547 29.460 0.003 0.000 1.140 171 W HN 0.501 nan 8.180 nan 0.000 0.523 172 S N 0.572 116.313 115.700 0.069 0.000 2.423 172 S HA -0.274 4.186 4.470 -0.015 0.000 0.231 172 S C 1.516 176.069 174.600 -0.078 0.000 1.014 172 S CA 1.761 59.915 58.200 -0.076 0.000 0.965 172 S CB -0.407 62.803 63.200 0.016 0.000 0.785 172 S HN 0.341 nan 8.310 nan 0.000 0.495 173 Q N 0.829 120.627 119.800 -0.003 0.000 2.119 173 Q HA -0.026 4.305 4.340 -0.015 0.000 0.201 173 Q C 1.692 177.667 176.000 -0.043 0.000 0.972 173 Q CA 1.280 57.071 55.803 -0.021 0.000 0.847 173 Q CB -0.479 28.264 28.738 0.008 0.000 0.903 173 Q HN 0.551 nan 8.270 nan 0.000 0.433 174 F N -0.033 119.824 119.950 -0.154 0.000 2.075 174 F HA -0.121 4.397 4.527 -0.014 0.000 0.297 174 F C 1.463 177.110 175.800 -0.255 0.000 1.113 174 F CA 1.424 59.322 58.000 -0.170 0.000 1.218 174 F CB -0.280 38.671 39.000 -0.083 0.000 0.984 174 F HN 0.104 nan 8.300 nan 0.000 0.472 175 L N 0.105 121.064 121.223 -0.440 0.000 2.042 175 L HA -0.248 4.083 4.340 -0.015 0.000 0.210 175 L C 2.532 179.194 176.870 -0.346 0.000 1.076 175 L CA 1.336 55.883 54.840 -0.488 0.000 0.749 175 L CB -0.917 40.882 42.059 -0.434 0.000 0.893 175 L HN 0.250 nan 8.230 nan 0.000 0.432 176 L N -0.320 120.746 121.223 -0.262 0.000 2.131 176 L HA -0.176 4.155 4.340 -0.015 0.000 0.210 176 L C 2.885 179.609 176.870 -0.243 0.000 1.092 176 L CA 1.330 56.051 54.840 -0.198 0.000 0.759 176 L CB -0.636 41.343 42.059 -0.134 0.000 0.903 176 L HN 0.416 nan 8.230 nan 0.000 0.435 177 S N -1.504 113.992 115.700 -0.340 0.000 2.382 177 S HA -0.217 4.244 4.470 -0.015 0.000 0.228 177 S C 1.925 176.239 174.600 -0.476 0.000 1.027 177 S CA 0.924 58.887 58.200 -0.395 0.000 0.991 177 S CB -0.554 62.371 63.200 -0.457 0.000 0.823 177 S HN 0.453 nan 8.310 nan 0.000 0.469 178 H N 1.854 120.688 119.070 -0.393 0.000 2.363 178 H HA 0.234 4.781 4.556 -0.016 0.000 0.301 178 H C 2.729 177.887 175.328 -0.283 0.000 1.074 178 H CA 1.285 57.113 56.048 -0.367 0.000 1.354 178 H CB -0.907 28.599 29.762 -0.427 0.000 1.397 178 H HN 0.580 nan 8.280 nan 0.000 0.516 179 A N 0.817 123.557 122.820 -0.133 0.000 1.883 179 A HA -0.137 4.174 4.320 -0.015 0.000 0.217 179 A C 2.846 180.360 177.584 -0.117 0.000 1.186 179 A CA 1.795 53.766 52.037 -0.110 0.000 0.624 179 A CB -0.970 17.968 19.000 -0.103 0.000 0.822 179 A HN 0.210 nan 8.150 nan 0.000 0.444 180 V N -0.195 119.631 119.914 -0.145 0.000 2.332 180 V HA -0.274 3.837 4.120 -0.015 0.000 0.248 180 V C 3.055 179.054 176.094 -0.158 0.000 1.055 180 V CA 2.037 64.258 62.300 -0.130 0.000 1.038 180 V CB -1.193 30.550 31.823 -0.134 0.000 0.651 180 V HN 0.640 nan 8.190 nan 0.000 0.450 181 A N -0.427 122.237 122.820 -0.261 0.000 1.902 181 A HA -0.150 4.161 4.320 -0.015 0.000 0.217 181 A C 2.185 179.586 177.584 -0.305 0.000 1.181 181 A CA 1.692 53.469 52.037 -0.433 0.000 0.623 181 A CB -0.539 17.940 19.000 -0.869 0.000 0.818 181 A HN 0.510 nan 8.150 nan 0.000 0.443 182 L N 0.130 121.242 121.223 -0.186 0.000 2.191 182 L HA -0.170 4.160 4.340 -0.015 0.000 0.212 182 L C 2.961 179.851 176.870 0.034 0.000 1.103 182 L CA 1.719 56.551 54.840 -0.015 0.000 0.769 182 L CB -0.752 41.297 42.059 -0.017 0.000 0.908 182 L HN 0.695 nan 8.230 nan 0.000 0.438 183 T N -3.130 111.420 114.554 -0.008 0.000 2.904 183 T HA -0.153 4.188 4.350 -0.015 0.000 0.267 183 T C 1.991 176.714 174.700 0.038 0.000 1.059 183 T CA 0.570 62.677 62.100 0.012 0.000 1.137 183 T CB -0.205 68.655 68.868 -0.014 0.000 0.879 183 T HN 0.261 nan 8.240 nan 0.000 0.467 184 R N 1.139 121.661 120.500 0.037 0.000 2.092 184 R HA -0.043 4.288 4.340 -0.015 0.000 0.231 184 R C 2.200 178.584 176.300 0.140 0.000 1.119 184 R CA 1.545 57.688 56.100 0.073 0.000 0.970 184 R CB -0.327 30.017 30.300 0.073 0.000 0.864 184 R HN 0.487 nan 8.270 nan 0.000 0.440 185 D N -0.027 120.493 120.400 0.200 0.000 2.097 185 D HA -0.142 4.489 4.640 -0.015 0.000 0.195 185 D C 1.826 178.313 176.300 0.312 0.000 0.989 185 D CA 1.289 55.481 54.000 0.319 0.000 0.827 185 D CB -0.315 40.677 40.800 0.320 0.000 0.966 185 D HN 0.047 nan 8.370 nan 0.000 0.456 186 S N 0.239 116.051 115.700 0.188 0.000 2.383 186 S HA -0.214 4.246 4.470 -0.015 0.000 0.229 186 S C 1.836 176.452 174.600 0.027 0.000 1.030 186 S CA 1.508 59.767 58.200 0.098 0.000 1.002 186 S CB -0.056 63.183 63.200 0.064 0.000 0.829 186 S HN 0.252 nan 8.310 nan 0.000 0.467 187 E N 0.175 120.402 120.200 0.044 0.000 2.072 187 E HA -0.110 4.230 4.350 -0.015 0.000 0.191 187 E C 2.402 179.006 176.600 0.007 0.000 0.985 187 E CA 0.790 57.201 56.400 0.019 0.000 0.801 187 E CB -0.047 29.671 29.700 0.029 0.000 0.750 187 E HN 0.476 nan 8.360 nan 0.000 0.452 188 R N 0.330 120.858 120.500 0.047 0.000 2.092 188 R HA -0.080 4.251 4.340 -0.015 0.000 0.231 188 R C 2.626 178.854 176.300 -0.119 0.000 1.119 188 R CA 0.922 57.045 56.100 0.039 0.000 0.970 188 R CB -0.337 30.064 30.300 0.170 0.000 0.864 188 R HN 0.293 nan 8.270 nan 0.000 0.440 189 L N 0.197 121.233 121.223 -0.312 0.000 2.012 189 L HA -0.130 4.201 4.340 -0.015 0.000 0.210 189 L C 2.185 178.886 176.870 -0.282 0.000 1.073 189 L CA 1.881 56.333 54.840 -0.646 0.000 0.748 189 L CB -0.657 40.997 42.059 -0.675 0.000 0.891 189 L HN 0.280 nan 8.230 nan 0.000 0.431 190 G N -0.914 107.794 108.800 -0.154 0.000 2.422 190 G HA2 -0.255 3.696 3.960 -0.015 0.000 0.218 190 G HA3 -0.255 3.696 3.960 -0.015 0.000 0.218 190 G C 1.313 176.177 174.900 -0.060 0.000 1.146 190 G CA 0.819 45.866 45.100 -0.089 0.000 0.769 190 G HN 0.518 nan 8.290 nan 0.000 0.547 191 E N -0.170 120.003 120.200 -0.046 0.000 2.106 191 E HA -0.041 4.300 4.350 -0.015 0.000 0.192 191 E C 2.694 179.293 176.600 -0.002 0.000 0.984 191 E CA 0.692 57.084 56.400 -0.013 0.000 0.806 191 E CB -0.060 29.643 29.700 0.005 0.000 0.750 191 E HN 0.284 nan 8.360 nan 0.000 0.458 192 V N 1.595 121.499 119.914 -0.017 0.000 2.358 192 V HA -0.262 3.848 4.120 -0.015 0.000 0.246 192 V C 2.344 178.452 176.094 0.023 0.000 1.047 192 V CA 1.763 64.080 62.300 0.028 0.000 1.035 192 V CB -0.359 31.485 31.823 0.035 0.000 0.658 192 V HN 0.187 nan 8.190 nan 0.000 0.452 193 K N 0.105 120.487 120.400 -0.030 0.000 2.097 193 K HA -0.239 4.071 4.320 -0.015 0.000 0.206 193 K C 2.223 178.818 176.600 -0.009 0.000 1.049 193 K CA 1.602 57.870 56.287 -0.032 0.000 0.933 193 K CB -0.090 32.369 32.500 -0.069 0.000 0.717 193 K HN 0.340 nan 8.250 nan 0.000 0.442 194 K N 0.176 120.573 120.400 -0.005 0.000 2.032 194 K HA -0.127 4.184 4.320 -0.015 0.000 0.209 194 K C 2.176 178.791 176.600 0.025 0.000 1.048 194 K CA 1.639 57.931 56.287 0.007 0.000 0.927 194 K CB -0.002 32.501 32.500 0.005 0.000 0.712 194 K HN 0.098 nan 8.250 nan 0.000 0.441 195 R N 0.060 120.581 120.500 0.035 0.000 2.193 195 R HA 0.062 4.393 4.340 -0.015 0.000 0.213 195 R C 2.112 178.434 176.300 0.037 0.000 1.055 195 R CA 0.725 56.852 56.100 0.044 0.000 0.995 195 R CB -0.023 30.318 30.300 0.068 0.000 0.893 195 R HN 0.210 nan 8.270 nan 0.000 0.459 196 I N 0.735 121.330 120.570 0.043 0.000 2.439 196 I HA -0.187 3.974 4.170 -0.015 0.000 0.251 196 I C 1.103 177.262 176.117 0.071 0.000 1.139 196 I CA 0.638 61.942 61.300 0.006 0.000 1.438 196 I CB -0.092 37.925 38.000 0.028 0.000 1.085 196 I HN 0.046 nan 8.210 nan 0.000 0.427 197 N N 1.241 120.003 118.700 0.103 0.000 2.683 197 N HA 0.037 4.768 4.740 -0.015 0.000 0.256 197 N C -0.941 174.773 175.510 0.340 0.000 1.270 197 N CA 0.226 53.407 53.050 0.218 0.000 0.954 197 N CB -0.197 38.327 38.487 0.061 0.000 1.289 197 N HN -0.080 nan 8.380 nan 0.000 0.508 198 V N 1.454 121.499 119.914 0.219 0.000 2.531 198 V HA 0.303 4.414 4.120 -0.015 0.000 0.301 198 V C -0.086 175.696 176.094 -0.520 0.000 1.034 198 V CA -1.193 61.079 62.300 -0.047 0.000 0.865 198 V CB 1.866 33.643 31.823 -0.077 0.000 0.995 198 V HN 0.119 nan 8.190 nan 0.000 0.424 199 L N 8.812 129.572 121.223 -0.773 0.000 2.418 199 L HA 0.421 4.752 4.340 -0.015 0.000 0.274 199 L C -1.519 175.009 176.870 -0.570 0.000 1.135 199 L CA -0.328 53.825 54.840 -1.145 0.000 0.870 199 L CB 1.150 42.785 42.059 -0.707 0.000 1.154 199 L HN 0.454 nan 8.230 nan 0.000 0.462 200 P HA 0.031 nan 4.420 nan 0.000 0.260 200 P C 0.192 177.373 177.300 -0.198 0.000 1.222 200 P CA -0.210 62.724 63.100 -0.277 0.000 0.843 200 P CB 0.336 31.890 31.700 -0.244 0.000 1.159 201 L N 1.407 122.503 121.223 -0.212 0.000 2.525 201 L HA 0.331 4.662 4.340 -0.015 0.000 0.278 201 L C 1.280 178.114 176.870 -0.061 0.000 1.218 201 L CA 2.053 56.824 54.840 -0.115 0.000 0.878 201 L CB -0.762 41.260 42.059 -0.061 0.000 1.127 201 L HN 0.410 nan 8.230 nan 0.000 0.492 202 G N 2.172 110.957 108.800 -0.025 0.000 2.148 202 G HA2 -0.239 3.712 3.960 -0.015 0.000 0.203 202 G HA3 -0.239 3.712 3.960 -0.015 0.000 0.203 202 G C 0.777 175.664 174.900 -0.022 0.000 0.993 202 G CA 0.254 45.365 45.100 0.018 0.000 0.661 202 G HN 0.670 nan 8.290 nan 0.000 0.518 203 S N 0.068 115.737 115.700 -0.053 0.000 2.524 203 S HA 0.466 4.927 4.470 -0.015 0.000 0.216 203 S C 1.890 176.458 174.600 -0.053 0.000 0.987 203 S CA 1.247 59.417 58.200 -0.050 0.000 0.909 203 S CB 0.242 63.409 63.200 -0.056 0.000 0.781 203 S HN 2.215 nan 8.310 nan 0.000 0.521 204 G N 1.702 110.459 108.800 -0.072 0.000 2.569 204 G HA2 -0.187 3.764 3.960 -0.015 0.000 0.259 204 G HA3 -0.187 3.764 3.960 -0.015 0.000 0.259 204 G C 0.797 175.634 174.900 -0.105 0.000 1.263 204 G CA -0.047 44.999 45.100 -0.090 0.000 0.928 204 G HN 0.676 nan 8.290 nan 0.000 0.572 205 A N -1.548 121.215 122.820 -0.096 0.000 2.030 205 A HA 0.647 4.958 4.320 -0.015 0.000 0.215 205 A C 2.082 179.633 177.584 -0.056 0.000 1.164 205 A CA 2.359 54.334 52.037 -0.102 0.000 0.697 205 A CB 0.051 18.994 19.000 -0.095 0.000 0.827 205 A HN 1.689 nan 8.150 nan 0.000 0.457 206 L N -4.193 117.011 121.223 -0.032 0.000 1.492 206 L HA 0.316 4.646 4.340 -0.015 0.000 0.135 206 L C 1.795 178.662 176.870 -0.006 0.000 1.363 206 L CA 0.850 55.687 54.840 -0.004 0.000 1.164 206 L CB -0.519 41.544 42.059 0.008 0.000 2.427 206 L HN 0.086 nan 8.230 nan 0.000 0.476 207 A N 0.485 123.299 122.820 -0.010 0.000 2.208 207 A HA 0.580 4.891 4.320 -0.015 0.000 0.209 207 A C 0.965 178.542 177.584 -0.012 0.000 1.161 207 A CA 0.975 53.007 52.037 -0.008 0.000 0.782 207 A CB -0.413 18.584 19.000 -0.007 0.000 0.816 207 A HN 0.810 nan 8.150 nan 0.000 0.477 208 G N -0.852 107.937 108.800 -0.018 0.000 2.343 208 G HA2 0.061 4.012 3.960 -0.015 0.000 0.465 208 G HA3 0.061 4.012 3.960 -0.015 0.000 0.465 208 G C -0.848 174.041 174.900 -0.018 0.000 1.282 208 G CA -0.379 44.710 45.100 -0.019 0.000 0.996 208 G HN 0.551 nan 8.290 nan 0.000 0.521 209 N N 1.204 119.899 118.700 -0.009 0.000 2.422 209 N HA 0.581 5.312 4.740 -0.015 0.000 0.264 209 N C -0.351 175.161 175.510 0.002 0.000 1.063 209 N CA -1.244 51.810 53.050 0.007 0.000 0.959 209 N CB 1.478 39.986 38.487 0.036 0.000 1.087 209 N HN 0.336 nan 8.380 nan 0.000 0.483 210 P HA -0.014 nan 4.420 nan 0.000 0.242 210 P C 0.030 177.329 177.300 -0.003 0.000 1.197 210 P CA 0.760 63.858 63.100 -0.003 0.000 0.765 210 P CB 0.274 31.971 31.700 -0.005 0.000 0.936 211 L N -0.348 120.875 121.223 -0.001 0.000 3.017 211 L HA 0.252 4.582 4.340 -0.015 0.000 0.255 211 L C 0.213 177.070 176.870 -0.021 0.000 1.247 211 L CA -0.228 54.605 54.840 -0.011 0.000 1.038 211 L CB -0.610 41.441 42.059 -0.013 0.000 1.380 211 L HN -0.130 nan 8.230 nan 0.000 0.548 212 D N 1.193 121.584 120.400 -0.016 0.000 2.737 212 D HA -0.248 4.383 4.640 -0.015 0.000 0.233 212 D C 0.260 176.541 176.300 -0.031 0.000 1.155 212 D CA 0.466 54.454 54.000 -0.020 0.000 0.667 212 D CB -0.578 40.210 40.800 -0.020 0.000 1.060 212 D HN 0.191 nan 8.370 nan 0.000 0.427 213 I N 0.766 121.316 120.570 -0.033 0.000 2.872 213 I HA -0.003 4.158 4.170 -0.015 0.000 0.291 213 I C 0.517 176.607 176.117 -0.044 0.000 1.216 213 I CA 0.188 61.452 61.300 -0.060 0.000 1.424 213 I CB 0.567 38.538 38.000 -0.048 0.000 1.351 213 I HN 0.043 nan 8.210 nan 0.000 0.592 214 D N 6.980 127.347 120.400 -0.056 0.000 2.435 214 D HA 0.107 4.738 4.640 -0.015 0.000 0.230 214 D C 1.035 177.321 176.300 -0.023 0.000 1.215 214 D CA 0.080 54.059 54.000 -0.035 0.000 0.947 214 D CB 0.298 41.076 40.800 -0.037 0.000 1.048 214 D HN 0.491 nan 8.370 nan 0.000 0.512 215 R N 2.060 122.552 120.500 -0.014 0.000 2.189 215 R HA -0.139 4.192 4.340 -0.015 0.000 0.223 215 R C 1.470 177.769 176.300 -0.002 0.000 1.092 215 R CA 0.715 56.811 56.100 -0.007 0.000 0.989 215 R CB 0.205 30.495 30.300 -0.017 0.000 0.876 215 R HN 0.331 nan 8.270 nan 0.000 0.457 216 E N 1.455 121.653 120.200 -0.002 0.000 2.107 216 E HA -0.164 4.177 4.350 -0.015 0.000 0.191 216 E C 1.881 178.489 176.600 0.015 0.000 0.982 216 E CA 1.133 57.536 56.400 0.006 0.000 0.809 216 E CB -0.077 29.624 29.700 0.001 0.000 0.756 216 E HN 0.239 nan 8.360 nan 0.000 0.459 217 M N -0.342 119.262 119.600 0.006 0.000 2.132 217 M HA -0.086 4.384 4.480 -0.015 0.000 0.263 217 M C 1.751 178.068 176.300 0.028 0.000 1.065 217 M CA 1.311 56.616 55.300 0.009 0.000 1.122 217 M CB -0.029 32.565 32.600 -0.009 0.000 1.365 217 M HN 0.216 nan 8.290 nan 0.000 0.411 218 L N -0.319 120.924 121.223 0.033 0.000 2.046 218 L HA -0.213 4.117 4.340 -0.015 0.000 0.208 218 L C 2.823 179.756 176.870 0.106 0.000 1.077 218 L CA 1.472 56.354 54.840 0.069 0.000 0.747 218 L CB -0.905 41.196 42.059 0.070 0.000 0.896 218 L HN 0.406 nan 8.230 nan 0.000 0.432 219 R N -0.189 120.363 120.500 0.087 0.000 2.083 219 R HA -0.203 4.127 4.340 -0.015 0.000 0.237 219 R C 2.546 178.929 176.300 0.138 0.000 1.137 219 R CA 2.019 58.204 56.100 0.142 0.000 0.951 219 R CB -0.348 30.003 30.300 0.084 0.000 0.851 219 R HN 0.219 nan 8.270 nan 0.000 0.434 220 S N 0.280 116.026 115.700 0.076 0.000 2.353 220 S HA -0.142 4.318 4.470 -0.015 0.000 0.222 220 S C 1.762 176.389 174.600 0.046 0.000 1.035 220 S CA 1.335 59.565 58.200 0.049 0.000 1.025 220 S CB -0.173 63.045 63.200 0.029 0.000 0.902 220 S HN 0.369 nan 8.310 nan 0.000 0.440 221 E N 0.897 121.129 120.200 0.053 0.000 2.085 221 E HA -0.072 4.269 4.350 -0.015 0.000 0.194 221 E C 2.036 178.666 176.600 0.050 0.000 0.994 221 E CA 1.019 57.447 56.400 0.047 0.000 0.801 221 E CB -0.414 29.317 29.700 0.053 0.000 0.743 221 E HN 0.540 nan 8.360 nan 0.000 0.453 222 L N -0.006 121.275 121.223 0.097 0.000 2.492 222 L HA 0.020 4.351 4.340 -0.015 0.000 0.223 222 L C 0.186 177.009 176.870 -0.078 0.000 1.132 222 L CA 0.241 55.125 54.840 0.073 0.000 0.850 222 L CB -0.170 42.059 42.059 0.283 0.000 0.966 222 L HN 0.089 nan 8.230 nan 0.000 0.454 223 E N -0.911 119.280 120.200 -0.015 0.000 2.553 223 E HA -0.214 4.127 4.350 -0.015 0.000 0.264 223 E C -0.275 176.235 176.600 -0.150 0.000 1.068 223 E CA 0.033 56.387 56.400 -0.077 0.000 0.774 223 E CB -1.475 28.156 29.700 -0.115 0.000 1.349 223 E HN 0.232 nan 8.360 nan 0.000 0.404 224 F N -0.379 119.556 119.950 -0.025 0.000 2.375 224 F HA 0.413 4.931 4.527 -0.014 0.000 0.313 224 F C 1.673 177.455 175.800 -0.029 0.000 1.176 224 F CA 0.337 58.317 58.000 -0.034 0.000 1.142 224 F CB 0.613 39.590 39.000 -0.039 0.000 1.275 224 F HN 0.058 nan 8.300 nan 0.000 0.544 225 A N 0.394 123.319 122.820 0.175 0.000 2.021 225 A HA 0.210 4.521 4.320 -0.015 0.000 0.216 225 A C 0.639 178.269 177.584 0.076 0.000 1.163 225 A CA 1.215 53.303 52.037 0.085 0.000 0.676 225 A CB -0.429 18.602 19.000 0.052 0.000 0.818 225 A HN 0.663 nan 8.150 nan 0.000 0.453 226 S N -1.717 114.037 115.700 0.090 0.000 2.757 226 S HA 0.663 5.124 4.470 -0.015 0.000 0.285 226 S C -0.723 173.873 174.600 -0.006 0.000 1.196 226 S CA -0.199 58.022 58.200 0.035 0.000 0.856 226 S CB 0.476 63.685 63.200 0.015 0.000 1.212 226 S HN 0.988 nan 8.310 nan 0.000 0.516 227 I N -0.367 120.179 120.570 -0.041 0.000 2.785 227 I HA 0.762 4.923 4.170 -0.015 0.000 0.302 227 I C -0.070 175.994 176.117 -0.088 0.000 1.069 227 I CA -0.879 60.363 61.300 -0.096 0.000 1.045 227 I CB 2.265 40.220 38.000 -0.076 0.000 1.236 227 I HN 0.853 nan 8.210 nan 0.000 0.429 228 S N 4.759 120.386 115.700 -0.122 0.000 2.552 228 S HA 0.178 4.639 4.470 -0.015 0.000 0.289 228 S C 0.868 175.435 174.600 -0.055 0.000 1.304 228 S CA -0.523 57.623 58.200 -0.090 0.000 1.063 228 S CB 0.771 63.907 63.200 -0.107 0.000 0.848 228 S HN 0.716 nan 8.310 nan 0.000 0.499 229 L N 1.444 122.645 121.223 -0.037 0.000 2.179 229 L HA 0.116 4.447 4.340 -0.015 0.000 0.208 229 L C 1.133 177.991 176.870 -0.019 0.000 1.096 229 L CA 0.871 55.697 54.840 -0.023 0.000 0.779 229 L CB -0.631 41.420 42.059 -0.014 0.000 0.922 229 L HN 0.812 nan 8.230 nan 0.000 0.443 230 N N -1.324 117.365 118.700 -0.018 0.000 2.371 230 N HA 0.070 4.801 4.740 -0.015 0.000 0.291 230 N C 0.842 176.344 175.510 -0.014 0.000 1.053 230 N CA 0.125 53.168 53.050 -0.012 0.000 0.870 230 N CB 1.510 39.995 38.487 -0.004 0.000 1.503 230 N HN -0.031 nan 8.380 nan 0.000 0.485 231 S N 3.568 119.259 115.700 -0.014 0.000 2.370 231 S HA -0.223 4.238 4.470 -0.015 0.000 0.226 231 S C 1.649 176.248 174.600 -0.001 0.000 1.033 231 S CA 1.002 59.193 58.200 -0.015 0.000 1.011 231 S CB -0.334 62.857 63.200 -0.016 0.000 0.852 231 S HN 0.686 nan 8.310 nan 0.000 0.457 232 M N 1.571 121.175 119.600 0.006 0.000 2.132 232 M HA -0.067 4.404 4.480 -0.015 0.000 0.263 232 M C 2.268 178.584 176.300 0.027 0.000 1.065 232 M CA 2.064 57.376 55.300 0.019 0.000 1.122 232 M CB -0.643 31.967 32.600 0.017 0.000 1.365 232 M HN 0.429 nan 8.290 nan 0.000 0.411 233 D N 0.439 120.851 120.400 0.020 0.000 2.097 233 D HA -0.139 4.492 4.640 -0.015 0.000 0.195 233 D C 1.891 178.213 176.300 0.038 0.000 0.989 233 D CA 1.766 55.783 54.000 0.028 0.000 0.827 233 D CB 0.074 40.886 40.800 0.019 0.000 0.966 233 D HN 0.275 nan 8.370 nan 0.000 0.456 234 A N 0.123 122.953 122.820 0.016 0.000 1.978 234 A HA -0.119 4.192 4.320 -0.015 0.000 0.220 234 A C 2.172 179.777 177.584 0.034 0.000 1.170 234 A CA 1.071 53.110 52.037 0.003 0.000 0.636 234 A CB -0.559 18.416 19.000 -0.041 0.000 0.810 234 A HN 0.359 nan 8.150 nan 0.000 0.448 235 I N 0.251 120.850 120.570 0.048 0.000 2.277 235 I HA -0.110 4.051 4.170 -0.015 0.000 0.243 235 I C 2.650 178.861 176.117 0.157 0.000 1.094 235 I CA 2.032 63.385 61.300 0.089 0.000 1.393 235 I CB -1.195 36.852 38.000 0.079 0.000 1.078 235 I HN 0.504 nan 8.210 nan 0.000 0.417 236 S N 0.297 116.067 115.700 0.116 0.000 2.492 236 S HA 0.005 4.465 4.470 -0.015 0.000 0.218 236 S C 0.685 175.322 174.600 0.062 0.000 1.016 236 S CA -0.402 57.848 58.200 0.083 0.000 0.916 236 S CB -0.425 62.801 63.200 0.044 0.000 0.791 236 S HN 0.500 nan 8.310 nan 0.000 0.513 237 E N 1.487 121.741 120.200 0.090 0.000 2.338 237 E HA 0.342 4.683 4.350 -0.015 0.000 0.272 237 E C 0.154 176.835 176.600 0.135 0.000 1.029 237 E CA -0.558 55.898 56.400 0.093 0.000 0.872 237 E CB 0.465 30.230 29.700 0.109 0.000 1.015 237 E HN -0.014 nan 8.360 nan 0.000 0.417 238 R N 2.894 123.395 120.500 0.000 0.000 2.690 238 R HA 0.123 4.454 4.340 -0.015 0.000 0.419 238 R C -0.446 175.706 176.300 -0.246 0.000 1.090 238 R CA -0.224 55.731 56.100 -0.242 0.000 1.064 238 R CB 0.066 30.206 30.300 -0.267 0.000 1.391 238 R HN 0.637 nan 8.270 nan 0.000 0.586 239 D N 0.787 121.183 120.400 -0.007 0.000 2.133 239 D HA -0.202 4.429 4.640 -0.015 0.000 0.195 239 D C 1.624 177.963 176.300 0.065 0.000 0.997 239 D CA 1.473 55.501 54.000 0.046 0.000 0.840 239 D CB -0.239 40.633 40.800 0.119 0.000 0.947 239 D HN 0.375 nan 8.370 nan 0.000 0.452 240 F N -0.327 119.658 119.950 0.059 0.000 2.269 240 F HA -0.107 4.412 4.527 -0.013 0.000 0.301 240 F C 1.992 177.869 175.800 0.127 0.000 1.082 240 F CA 0.502 58.551 58.000 0.081 0.000 1.360 240 F CB -0.856 38.179 39.000 0.058 0.000 1.041 240 F HN -0.158 nan 8.300 nan 0.000 0.512 241 V N 0.638 120.219 119.914 -0.554 0.000 2.323 241 V HA -0.203 3.908 4.120 -0.015 0.000 0.244 241 V C 2.555 178.644 176.094 -0.009 0.000 1.041 241 V CA 1.519 63.648 62.300 -0.285 0.000 1.025 241 V CB -0.459 31.081 31.823 -0.471 0.000 0.656 241 V HN 0.346 nan 8.190 nan 0.000 0.451 242 V N -0.037 119.837 119.914 -0.067 0.000 2.255 242 V HA -0.296 3.815 4.120 -0.015 0.000 0.247 242 V C 2.459 178.588 176.094 0.057 0.000 1.051 242 V CA 2.214 64.506 62.300 -0.012 0.000 1.018 242 V CB -0.710 31.096 31.823 -0.028 0.000 0.641 242 V HN 0.600 nan 8.190 nan 0.000 0.445 243 E N -0.642 119.620 120.200 0.103 0.000 2.085 243 E HA -0.267 4.074 4.350 -0.015 0.000 0.194 243 E C 2.067 178.805 176.600 0.229 0.000 0.994 243 E CA 1.801 58.290 56.400 0.148 0.000 0.801 243 E CB -0.267 29.533 29.700 0.166 0.000 0.743 243 E HN 0.639 nan 8.360 nan 0.000 0.453 244 F N 1.554 121.584 119.950 0.134 0.000 2.102 244 F HA -0.156 4.362 4.527 -0.016 0.000 0.298 244 F C 1.963 177.897 175.800 0.224 0.000 1.105 244 F CA 1.257 59.389 58.000 0.219 0.000 1.239 244 F CB -0.310 38.796 39.000 0.176 0.000 0.991 244 F HN -0.103 nan 8.300 nan 0.000 0.474 245 L N -0.511 120.679 121.223 -0.054 0.000 2.083 245 L HA -0.211 4.119 4.340 -0.015 0.000 0.209 245 L C 2.514 179.289 176.870 -0.159 0.000 1.083 245 L CA 1.385 56.097 54.840 -0.213 0.000 0.752 245 L CB -1.007 41.004 42.059 -0.081 0.000 0.899 245 L HN 0.118 nan 8.230 nan 0.000 0.433 246 S N 0.083 115.760 115.700 -0.038 0.000 2.368 246 S HA -0.186 4.274 4.470 -0.015 0.000 0.224 246 S C 1.783 176.361 174.600 -0.038 0.000 1.029 246 S CA 1.409 59.599 58.200 -0.018 0.000 0.988 246 S CB -0.416 62.805 63.200 0.034 0.000 0.838 246 S HN 0.466 nan 8.310 nan 0.000 0.462 247 F N 2.962 122.853 119.950 -0.098 0.000 2.126 247 F HA -0.083 4.440 4.527 -0.007 0.000 0.299 247 F C 2.239 177.946 175.800 -0.155 0.000 1.096 247 F CA 1.060 59.006 58.000 -0.090 0.000 1.255 247 F CB -0.892 38.089 39.000 -0.032 0.000 0.997 247 F HN 0.155 nan 8.300 nan 0.000 0.479 248 A N 0.039 122.362 122.820 -0.827 0.000 1.902 248 A HA -0.143 4.167 4.320 -0.015 0.000 0.217 248 A C 2.198 179.444 177.584 -0.564 0.000 1.181 248 A CA 2.269 53.743 52.037 -0.939 0.000 0.623 248 A CB -1.500 17.055 19.000 -0.743 0.000 0.818 248 A HN 0.498 nan 8.150 nan 0.000 0.443 249 T N 0.049 114.390 114.554 -0.356 0.000 2.777 249 T HA -0.052 4.289 4.350 -0.015 0.000 0.266 249 T C 1.838 176.380 174.700 -0.264 0.000 1.040 249 T CA 1.214 63.186 62.100 -0.213 0.000 1.141 249 T CB -0.304 68.530 68.868 -0.057 0.000 0.868 249 T HN 0.339 nan 8.240 nan 0.000 0.444 250 L N 0.710 121.754 121.223 -0.298 0.000 2.093 250 L HA -0.040 4.290 4.340 -0.015 0.000 0.208 250 L C 2.368 178.917 176.870 -0.536 0.000 1.085 250 L CA 0.995 55.610 54.840 -0.375 0.000 0.755 250 L CB -0.317 41.576 42.059 -0.277 0.000 0.904 250 L HN 0.254 nan 8.230 nan 0.000 0.435 251 L N -0.430 120.509 121.223 -0.474 0.000 2.017 251 L HA -0.247 4.083 4.340 -0.015 0.000 0.208 251 L C 2.397 179.107 176.870 -0.267 0.000 1.073 251 L CA 1.891 56.515 54.840 -0.360 0.000 0.745 251 L CB -0.514 41.230 42.059 -0.524 0.000 0.894 251 L HN 0.190 nan 8.230 nan 0.000 0.432 252 M N -0.715 118.716 119.600 -0.282 0.000 2.213 252 M HA -0.147 4.324 4.480 -0.015 0.000 0.263 252 M C 2.255 178.455 176.300 -0.165 0.000 1.062 252 M CA 1.183 56.370 55.300 -0.188 0.000 1.105 252 M CB -1.045 31.456 32.600 -0.165 0.000 1.385 252 M HN 0.270 nan 8.290 nan 0.000 0.417 253 I N -0.577 119.856 120.570 -0.228 0.000 2.179 253 I HA -0.285 3.876 4.170 -0.015 0.000 0.242 253 I C 2.278 178.338 176.117 -0.095 0.000 1.088 253 I CA 1.620 62.804 61.300 -0.193 0.000 1.357 253 I CB -1.438 36.406 38.000 -0.261 0.000 1.051 253 I HN 0.410 nan 8.210 nan 0.000 0.409 254 H N 0.245 119.264 119.070 -0.085 0.000 2.321 254 H HA -0.117 4.429 4.556 -0.017 0.000 0.300 254 H C 2.385 177.665 175.328 -0.080 0.000 1.087 254 H CA 0.944 56.959 56.048 -0.056 0.000 1.319 254 H CB -0.010 29.723 29.762 -0.049 0.000 1.379 254 H HN 0.208 nan 8.280 nan 0.000 0.501 255 L N 0.517 121.751 121.223 0.017 0.000 2.131 255 L HA -0.172 4.159 4.340 -0.015 0.000 0.210 255 L C 2.698 179.517 176.870 -0.085 0.000 1.092 255 L CA 1.240 56.042 54.840 -0.063 0.000 0.759 255 L CB -0.424 41.589 42.059 -0.076 0.000 0.903 255 L HN 0.391 nan 8.230 nan 0.000 0.435 256 S N -0.340 115.318 115.700 -0.071 0.000 2.428 256 S HA -0.220 4.241 4.470 -0.015 0.000 0.230 256 S C 1.969 176.529 174.600 -0.068 0.000 1.014 256 S CA 1.073 59.228 58.200 -0.074 0.000 0.957 256 S CB -0.166 62.988 63.200 -0.076 0.000 0.784 256 S HN 0.408 nan 8.310 nan 0.000 0.499 257 K N 0.897 121.274 120.400 -0.038 0.000 2.031 257 K HA 0.069 4.379 4.320 -0.015 0.000 0.205 257 K C 2.398 178.970 176.600 -0.047 0.000 1.049 257 K CA 1.181 57.466 56.287 -0.003 0.000 0.939 257 K CB -0.325 32.224 32.500 0.082 0.000 0.717 257 K HN 0.451 nan 8.250 nan 0.000 0.438 258 M N 0.420 119.907 119.600 -0.187 0.000 2.159 258 M HA -0.140 4.330 4.480 -0.015 0.000 0.263 258 M C 1.985 178.131 176.300 -0.258 0.000 1.063 258 M CA 1.789 56.778 55.300 -0.519 0.000 1.110 258 M CB -0.097 32.042 32.600 -0.767 0.000 1.374 258 M HN 0.302 nan 8.290 nan 0.000 0.411 259 A N -0.075 122.639 122.820 -0.177 0.000 1.898 259 A HA -0.219 4.092 4.320 -0.015 0.000 0.216 259 A C 1.830 179.337 177.584 -0.128 0.000 1.181 259 A CA 2.026 53.985 52.037 -0.129 0.000 0.620 259 A CB -0.830 18.109 19.000 -0.102 0.000 0.819 259 A HN 0.645 nan 8.150 nan 0.000 0.442 260 E N 0.576 120.701 120.200 -0.124 0.000 2.058 260 E HA -0.224 4.117 4.350 -0.015 0.000 0.194 260 E C 1.432 177.898 176.600 -0.224 0.000 0.997 260 E CA 1.825 58.142 56.400 -0.139 0.000 0.801 260 E CB -0.251 29.386 29.700 -0.106 0.000 0.746 260 E HN 0.536 nan 8.360 nan 0.000 0.450 261 D N -0.205 120.054 120.400 -0.236 0.000 2.087 261 D HA -0.168 4.463 4.640 -0.015 0.000 0.192 261 D C 1.891 177.800 176.300 -0.651 0.000 0.993 261 D CA 1.044 54.754 54.000 -0.483 0.000 0.828 261 D CB -0.322 40.394 40.800 -0.141 0.000 0.968 261 D HN 0.192 nan 8.370 nan 0.000 0.448 262 L N 0.767 121.825 121.223 -0.274 0.000 2.083 262 L HA -0.095 4.236 4.340 -0.015 0.000 0.209 262 L C 2.449 179.255 176.870 -0.107 0.000 1.083 262 L CA 0.934 55.711 54.840 -0.105 0.000 0.752 262 L CB -0.726 41.334 42.059 0.002 0.000 0.899 262 L HN 0.095 nan 8.230 nan 0.000 0.433 263 I N -1.130 119.351 120.570 -0.148 0.000 2.179 263 I HA -0.326 3.835 4.170 -0.015 0.000 0.242 263 I C 2.336 178.347 176.117 -0.176 0.000 1.088 263 I CA 1.337 62.564 61.300 -0.122 0.000 1.357 263 I CB -0.153 37.778 38.000 -0.114 0.000 1.051 263 I HN 0.160 nan 8.210 nan 0.000 0.409 264 I N -0.507 119.879 120.570 -0.307 0.000 2.252 264 I HA -0.297 3.864 4.170 -0.015 0.000 0.245 264 I C 2.259 178.074 176.117 -0.503 0.000 1.102 264 I CA 1.171 62.180 61.300 -0.485 0.000 1.385 264 I CB -0.401 37.199 38.000 -0.666 0.000 1.064 264 I HN 0.183 nan 8.210 nan 0.000 0.414 265 Y N 0.687 120.722 120.300 -0.442 0.000 2.421 265 Y HA -0.136 4.405 4.550 -0.015 0.000 0.292 265 Y C 2.835 178.667 175.900 -0.112 0.000 1.136 265 Y CA 0.855 58.807 58.100 -0.247 0.000 1.255 265 Y CB -1.136 37.352 38.460 0.047 0.000 0.991 265 Y HN 0.288 nan 8.280 nan 0.000 0.552 266 S N -0.997 114.732 115.700 0.048 0.000 2.575 266 S HA 0.017 4.478 4.470 -0.015 0.000 0.215 266 S C 0.873 175.479 174.600 0.011 0.000 0.966 266 S CA -0.049 58.177 58.200 0.043 0.000 0.911 266 S CB -1.062 62.162 63.200 0.040 0.000 0.780 266 S HN 0.354 nan 8.310 nan 0.000 0.514 267 T N 0.759 115.304 114.554 -0.016 0.000 2.856 267 T HA 0.277 4.617 4.350 -0.015 0.000 0.306 267 T C 1.393 176.110 174.700 0.029 0.000 1.062 267 T CA 0.052 62.158 62.100 0.009 0.000 1.083 267 T CB 1.118 70.007 68.868 0.035 0.000 0.984 267 T HN 0.348 nan 8.240 nan 0.000 0.542 268 S N 0.532 116.245 115.700 0.020 0.000 2.423 268 S HA -0.113 4.348 4.470 -0.015 0.000 0.231 268 S C 1.546 176.143 174.600 -0.004 0.000 1.014 268 S CA 0.690 58.894 58.200 0.007 0.000 0.965 268 S CB -0.539 62.663 63.200 0.002 0.000 0.785 268 S HN 0.783 nan 8.310 nan 0.000 0.495 269 E N 1.034 121.248 120.200 0.024 0.000 2.072 269 E HA 0.067 4.408 4.350 -0.015 0.000 0.191 269 E C 1.461 177.986 176.600 -0.125 0.000 0.985 269 E CA 1.236 57.625 56.400 -0.019 0.000 0.801 269 E CB -0.446 29.276 29.700 0.038 0.000 0.750 269 E HN 0.617 nan 8.360 nan 0.000 0.452 270 F N -0.491 119.284 119.950 -0.291 0.000 2.149 270 F HA 0.172 4.690 4.527 -0.015 0.000 0.294 270 F C 1.931 177.364 175.800 -0.613 0.000 1.095 270 F CA 1.185 58.816 58.000 -0.615 0.000 1.276 270 F CB -0.503 38.057 39.000 -0.734 0.000 1.023 270 F HN 0.166 nan 8.300 nan 0.000 0.480 271 G N -0.372 108.353 108.800 -0.125 0.000 2.203 271 G HA2 -0.328 3.623 3.960 -0.015 0.000 0.263 271 G HA3 -0.328 3.623 3.960 -0.015 0.000 0.263 271 G C 0.772 175.717 174.900 0.074 0.000 1.012 271 G CA 0.525 45.603 45.100 -0.038 0.000 0.749 271 G HN 0.264 nan 8.290 nan 0.000 0.512 272 F N -0.670 119.280 119.950 0.001 0.000 2.558 272 F HA 0.420 4.937 4.527 -0.016 0.000 0.298 272 F C 1.430 177.136 175.800 -0.156 0.000 1.119 272 F CA 0.693 58.617 58.000 -0.126 0.000 1.451 272 F CB -0.274 38.587 39.000 -0.232 0.000 1.091 272 F HN 0.491 nan 8.300 nan 0.000 0.563 273 L N -4.106 117.190 121.223 0.122 0.000 2.940 273 L HA 0.751 5.081 4.340 -0.015 0.000 0.270 273 L C -0.905 176.006 176.870 0.068 0.000 1.030 273 L CA -0.814 54.059 54.840 0.055 0.000 0.928 273 L CB 1.854 43.949 42.059 0.060 0.000 1.506 273 L HN -0.359 nan 8.230 nan 0.000 0.405 274 T N 1.392 115.982 114.554 0.061 0.000 2.921 274 T HA 0.684 5.025 4.350 -0.015 0.000 0.297 274 T C -0.440 174.308 174.700 0.080 0.000 1.013 274 T CA -0.515 61.622 62.100 0.061 0.000 0.990 274 T CB 1.442 70.337 68.868 0.044 0.000 1.023 274 T HN 0.656 nan 8.240 nan 0.000 0.447 275 L N 2.371 123.647 121.223 0.088 0.000 2.439 275 L HA 0.481 4.812 4.340 -0.015 0.000 0.261 275 L C 1.264 178.205 176.870 0.119 0.000 1.153 275 L CA -0.792 54.120 54.840 0.120 0.000 0.808 275 L CB 0.765 42.901 42.059 0.129 0.000 1.126 275 L HN 0.773 nan 8.230 nan 0.000 0.460 276 S N -0.731 115.068 115.700 0.165 0.000 2.614 276 S HA 0.065 4.526 4.470 -0.015 0.000 0.265 276 S C 0.495 175.135 174.600 0.066 0.000 1.303 276 S CA -0.746 57.525 58.200 0.118 0.000 1.000 276 S CB 1.079 64.370 63.200 0.151 0.000 0.935 276 S HN 0.573 nan 8.310 nan 0.000 0.551 277 D N 1.519 121.924 120.400 0.008 0.000 2.221 277 D HA -0.058 4.572 4.640 -0.015 0.000 0.204 277 D C 2.044 178.278 176.300 -0.109 0.000 0.982 277 D CA 1.668 55.649 54.000 -0.032 0.000 0.857 277 D CB -0.758 40.021 40.800 -0.035 0.000 0.934 277 D HN 0.731 nan 8.370 nan 0.000 0.475 278 A N -0.505 122.183 122.820 -0.220 0.000 2.067 278 A HA -0.072 4.239 4.320 -0.015 0.000 0.219 278 A C 1.256 178.377 177.584 -0.771 0.000 1.158 278 A CA 0.711 52.432 52.037 -0.526 0.000 0.661 278 A CB -0.446 18.114 19.000 -0.732 0.000 0.801 278 A HN 0.238 nan 8.150 nan 0.000 0.452 279 F N -0.077 119.880 119.950 0.011 0.000 2.764 279 F HA 0.265 4.783 4.527 -0.015 0.000 0.310 279 F C 0.650 176.453 175.800 0.006 0.000 1.124 279 F CA 0.235 58.240 58.000 0.008 0.000 1.252 279 F CB 0.554 39.560 39.000 0.011 0.000 1.010 279 F HN 0.172 nan 8.300 nan 0.000 0.518 280 S N -1.143 114.605 115.700 0.080 0.000 2.596 280 S HA 0.783 5.244 4.470 -0.015 0.000 0.270 280 S C -0.513 174.097 174.600 0.018 0.000 1.155 280 S CA -0.678 57.557 58.200 0.059 0.000 0.827 280 S CB 2.147 65.385 63.200 0.063 0.000 1.130 280 S HN 0.045 nan 8.310 nan 0.000 0.467 281 T N -1.848 112.716 114.554 0.016 0.000 2.930 281 T HA 0.946 5.287 4.350 -0.015 0.000 0.290 281 T C 0.250 174.953 174.700 0.005 0.000 1.052 281 T CA -0.269 61.834 62.100 0.004 0.000 1.017 281 T CB 1.313 70.183 68.868 0.004 0.000 1.137 281 T HN 1.527 nan 8.240 nan 0.000 0.511 282 G N -0.348 108.453 108.800 0.001 0.000 2.815 282 G HA2 0.642 4.593 3.960 -0.015 0.000 0.305 282 G HA3 0.642 4.593 3.960 -0.015 0.000 0.305 282 G C -1.389 173.511 174.900 -0.000 0.000 1.277 282 G CA -0.513 44.588 45.100 0.002 0.000 0.795 282 G HN 1.037 nan 8.290 nan 0.000 0.528 283 S N -1.478 114.222 115.700 0.000 0.000 2.540 283 S HA 0.492 4.953 4.470 -0.015 0.000 0.275 283 S C 1.269 175.869 174.600 -0.001 0.000 1.123 283 S CA 0.521 58.720 58.200 -0.001 0.000 0.907 283 S CB 1.615 64.815 63.200 -0.000 0.000 1.081 283 S HN 1.471 nan 8.310 nan 0.000 0.476 284 S N 3.899 119.598 115.700 -0.002 0.000 2.469 284 S HA -0.061 4.400 4.470 -0.015 0.000 0.238 284 S C 1.473 176.073 174.600 -0.001 0.000 0.998 284 S CA 0.735 58.934 58.200 -0.002 0.000 0.957 284 S CB -0.402 62.797 63.200 -0.002 0.000 0.764 284 S HN 0.585 nan 8.310 nan 0.000 0.514 285 L N 0.236 121.458 121.223 -0.001 0.000 2.313 285 L HA 0.383 4.714 4.340 -0.015 0.000 0.214 285 L C 1.357 178.227 176.870 -0.000 0.000 1.119 285 L CA 1.272 56.112 54.840 -0.000 0.000 0.809 285 L CB -0.512 41.547 42.059 -0.000 0.000 0.933 285 L HN 0.409 nan 8.230 nan 0.000 0.449 286 M N 0.014 119.614 119.600 0.000 0.000 3.568 286 M HA 0.187 4.658 4.480 -0.015 0.000 0.386 286 M C -1.679 174.622 176.300 0.002 0.000 1.765 286 M CA -0.767 54.534 55.300 0.001 0.000 0.568 286 M CB 1.443 34.044 32.600 0.001 0.000 1.428 286 M HN -0.165 nan 8.290 nan 0.000 0.493 287 P HA -0.205 nan 4.420 nan 0.000 0.220 287 P C 1.179 178.481 177.300 0.004 0.000 1.144 287 P CA 1.756 64.857 63.100 0.002 0.000 0.800 287 P CB 0.045 31.746 31.700 0.001 0.000 0.772 288 Q N 1.246 121.049 119.800 0.004 0.000 2.297 288 Q HA -0.084 4.247 4.340 -0.015 0.000 0.204 288 Q C 1.353 177.358 176.000 0.007 0.000 0.962 288 Q CA 1.064 56.870 55.803 0.005 0.000 0.879 288 Q CB -0.981 27.759 28.738 0.004 0.000 0.947 288 Q HN 0.591 nan 8.270 nan 0.000 0.462 289 K N 0.741 121.145 120.400 0.006 0.000 2.201 289 K HA 0.549 4.859 4.320 -0.015 0.000 0.278 289 K C -0.958 175.648 176.600 0.010 0.000 1.027 289 K CA -0.666 55.626 56.287 0.008 0.000 0.909 289 K CB 1.591 34.095 32.500 0.006 0.000 1.062 289 K HN 0.041 nan 8.250 nan 0.000 0.465 290 K N 2.928 123.336 120.400 0.014 0.000 2.274 290 K HA 0.240 4.551 4.320 -0.015 0.000 0.262 290 K C -0.854 175.757 176.600 0.018 0.000 0.961 290 K CA -0.888 55.410 56.287 0.018 0.000 0.833 290 K CB 1.263 33.780 32.500 0.028 0.000 1.102 290 K HN 0.568 nan 8.250 nan 0.000 0.436 291 N N 4.379 123.089 118.700 0.016 0.000 2.444 291 N HA 0.104 4.835 4.740 -0.015 0.000 0.271 291 N C -2.201 173.322 175.510 0.023 0.000 1.069 291 N CA -1.384 51.674 53.050 0.013 0.000 0.965 291 N CB 1.048 39.540 38.487 0.009 0.000 1.092 291 N HN 0.309 nan 8.380 nan 0.000 0.476 292 P HA 0.097 nan 4.420 nan 0.000 0.232 292 P C -0.252 177.065 177.300 0.028 0.000 1.738 292 P CA -0.121 62.996 63.100 0.028 0.000 0.948 292 P CB 0.117 31.823 31.700 0.010 0.000 1.943 293 D N 0.990 121.412 120.400 0.037 0.000 2.133 293 D HA -0.197 4.434 4.640 -0.015 0.000 0.192 293 D C 2.218 178.545 176.300 0.045 0.000 1.001 293 D CA 2.266 56.287 54.000 0.035 0.000 0.844 293 D CB -0.454 40.369 40.800 0.037 0.000 0.944 293 D HN 0.311 nan 8.370 nan 0.000 0.447 294 S N -0.016 115.733 115.700 0.082 0.000 2.370 294 S HA -0.155 4.306 4.470 -0.015 0.000 0.226 294 S C 2.124 176.735 174.600 0.019 0.000 1.033 294 S CA 0.817 59.070 58.200 0.088 0.000 1.011 294 S CB -0.702 62.599 63.200 0.169 0.000 0.852 294 S HN 0.287 nan 8.310 nan 0.000 0.457 295 L N 1.133 122.358 121.223 0.003 0.000 2.131 295 L HA 0.034 4.364 4.340 -0.015 0.000 0.206 295 L C 2.880 179.731 176.870 -0.032 0.000 1.087 295 L CA 1.263 56.085 54.840 -0.031 0.000 0.767 295 L CB -0.592 41.444 42.059 -0.039 0.000 0.917 295 L HN 0.378 nan 8.230 nan 0.000 0.441 296 E N 0.407 120.597 120.200 -0.018 0.000 2.106 296 E HA -0.172 4.169 4.350 -0.015 0.000 0.192 296 E C 2.348 178.938 176.600 -0.016 0.000 0.984 296 E CA 0.887 57.275 56.400 -0.020 0.000 0.806 296 E CB -0.082 29.611 29.700 -0.013 0.000 0.750 296 E HN 0.455 nan 8.360 nan 0.000 0.458 297 L N 0.778 121.997 121.223 -0.006 0.000 2.017 297 L HA -0.201 4.129 4.340 -0.015 0.000 0.208 297 L C 2.501 179.361 176.870 -0.016 0.000 1.073 297 L CA 1.079 55.917 54.840 -0.003 0.000 0.745 297 L CB -0.351 41.716 42.059 0.012 0.000 0.894 297 L HN 0.134 nan 8.230 nan 0.000 0.432 298 I N -0.584 119.970 120.570 -0.026 0.000 2.179 298 I HA -0.332 3.829 4.170 -0.015 0.000 0.242 298 I C 2.858 178.945 176.117 -0.050 0.000 1.088 298 I CA 1.305 62.579 61.300 -0.044 0.000 1.357 298 I CB -0.341 37.622 38.000 -0.062 0.000 1.051 298 I HN 0.245 nan 8.210 nan 0.000 0.409 299 R N 1.019 121.489 120.500 -0.050 0.000 2.091 299 R HA -0.196 4.135 4.340 -0.015 0.000 0.238 299 R C 2.493 178.767 176.300 -0.044 0.000 1.136 299 R CA 2.054 58.122 56.100 -0.054 0.000 0.959 299 R CB -0.207 30.060 30.300 -0.054 0.000 0.856 299 R HN 0.478 nan 8.270 nan 0.000 0.437 300 S N 0.158 115.840 115.700 -0.031 0.000 2.423 300 S HA -0.037 4.423 4.470 -0.015 0.000 0.231 300 S C 1.537 176.126 174.600 -0.018 0.000 1.014 300 S CA 0.610 58.797 58.200 -0.021 0.000 0.965 300 S CB 0.022 63.214 63.200 -0.013 0.000 0.785 300 S HN 0.208 nan 8.310 nan 0.000 0.495 301 K N 1.828 122.214 120.400 -0.024 0.000 2.365 301 K HA 0.271 4.582 4.320 -0.015 0.000 0.199 301 K C 2.268 178.850 176.600 -0.029 0.000 1.045 301 K CA 0.964 57.238 56.287 -0.023 0.000 0.962 301 K CB -1.030 31.454 32.500 -0.028 0.000 0.759 301 K HN 0.523 nan 8.250 nan 0.000 0.469 302 A N 1.158 123.954 122.820 -0.040 0.000 1.902 302 A HA -0.088 4.223 4.320 -0.015 0.000 0.217 302 A C 2.475 180.066 177.584 0.012 0.000 1.181 302 A CA 2.056 54.064 52.037 -0.047 0.000 0.623 302 A CB -1.052 17.901 19.000 -0.079 0.000 0.818 302 A HN 0.357 nan 8.150 nan 0.000 0.443 303 G N -0.778 108.035 108.800 0.022 0.000 2.418 303 G HA2 -0.246 3.705 3.960 -0.015 0.000 0.217 303 G HA3 -0.246 3.705 3.960 -0.015 0.000 0.217 303 G C 1.735 176.692 174.900 0.094 0.000 1.158 303 G CA 0.996 46.152 45.100 0.093 0.000 0.771 303 G HN 0.557 nan 8.290 nan 0.000 0.545 304 R N -0.074 120.446 120.500 0.033 0.000 2.083 304 R HA -0.058 4.272 4.340 -0.015 0.000 0.237 304 R C 2.575 178.872 176.300 -0.005 0.000 1.137 304 R CA 1.664 57.769 56.100 0.008 0.000 0.951 304 R CB -0.369 29.930 30.300 -0.001 0.000 0.851 304 R HN 0.274 nan 8.270 nan 0.000 0.434 305 V N 0.757 120.668 119.914 -0.004 0.000 2.323 305 V HA -0.207 3.903 4.120 -0.015 0.000 0.244 305 V C 2.046 178.132 176.094 -0.012 0.000 1.041 305 V CA 1.712 63.991 62.300 -0.036 0.000 1.025 305 V CB -0.722 31.053 31.823 -0.080 0.000 0.656 305 V HN 0.335 nan 8.190 nan 0.000 0.451 306 F N 2.434 122.321 119.950 -0.105 0.000 2.126 306 F HA -0.106 4.411 4.527 -0.016 0.000 0.299 306 F C 2.132 177.886 175.800 -0.076 0.000 1.096 306 F CA 1.575 59.517 58.000 -0.096 0.000 1.255 306 F CB -0.993 37.955 39.000 -0.086 0.000 0.997 306 F HN 0.135 nan 8.300 nan 0.000 0.479 307 G N 0.778 109.438 108.800 -0.234 0.000 2.440 307 G HA2 -0.260 3.690 3.960 -0.015 0.000 0.218 307 G HA3 -0.260 3.690 3.960 -0.015 0.000 0.218 307 G C 1.834 176.560 174.900 -0.291 0.000 1.154 307 G CA 0.700 45.607 45.100 -0.322 0.000 0.767 307 G HN 0.228 nan 8.290 nan 0.000 0.552 308 R N -0.198 120.186 120.500 -0.192 0.000 2.075 308 R HA 0.028 4.359 4.340 -0.015 0.000 0.232 308 R C 2.487 178.680 176.300 -0.179 0.000 1.126 308 R CA 0.910 56.919 56.100 -0.153 0.000 0.963 308 R CB -1.289 28.955 30.300 -0.093 0.000 0.858 308 R HN 0.462 nan 8.270 nan 0.000 0.435 309 L N 0.982 122.083 121.223 -0.204 0.000 2.017 309 L HA -0.069 4.262 4.340 -0.015 0.000 0.208 309 L C 2.207 178.931 176.870 -0.244 0.000 1.073 309 L CA 2.154 56.884 54.840 -0.182 0.000 0.745 309 L CB -0.803 41.178 42.059 -0.130 0.000 0.894 309 L HN 0.150 nan 8.230 nan 0.000 0.432 310 A N -0.679 121.882 122.820 -0.430 0.000 1.902 310 A HA -0.220 4.091 4.320 -0.015 0.000 0.217 310 A C 2.512 179.949 177.584 -0.244 0.000 1.181 310 A CA 2.194 53.990 52.037 -0.401 0.000 0.623 310 A CB -1.222 17.399 19.000 -0.630 0.000 0.818 310 A HN 0.702 nan 8.150 nan 0.000 0.443 311 S N -0.008 115.558 115.700 -0.224 0.000 2.368 311 S HA -0.138 4.323 4.470 -0.015 0.000 0.225 311 S C 1.788 176.309 174.600 -0.132 0.000 1.030 311 S CA 1.511 59.617 58.200 -0.157 0.000 0.999 311 S CB -0.531 62.583 63.200 -0.142 0.000 0.844 311 S HN 0.315 nan 8.310 nan 0.000 0.459 312 I N 2.084 122.575 120.570 -0.133 0.000 2.315 312 I HA -0.001 4.159 4.170 -0.015 0.000 0.248 312 I C 2.473 178.527 176.117 -0.105 0.000 1.117 312 I CA 0.714 61.943 61.300 -0.118 0.000 1.404 312 I CB -1.528 36.401 38.000 -0.118 0.000 1.071 312 I HN 0.326 nan 8.210 nan 0.000 0.419 313 L N -0.282 120.878 121.223 -0.104 0.000 2.046 313 L HA -0.223 4.108 4.340 -0.015 0.000 0.208 313 L C 2.680 179.505 176.870 -0.076 0.000 1.077 313 L CA 1.450 56.241 54.840 -0.082 0.000 0.747 313 L CB -0.452 41.562 42.059 -0.075 0.000 0.896 313 L HN 0.228 nan 8.230 nan 0.000 0.432 314 M N -0.736 118.812 119.600 -0.086 0.000 2.175 314 M HA -0.160 4.311 4.480 -0.015 0.000 0.264 314 M C 2.155 178.412 176.300 -0.071 0.000 1.063 314 M CA 1.396 56.652 55.300 -0.073 0.000 1.119 314 M CB 0.085 32.639 32.600 -0.076 0.000 1.377 314 M HN 0.015 nan 8.290 nan 0.000 0.415 315 V N 1.161 121.026 119.914 -0.082 0.000 2.287 315 V HA -0.304 3.807 4.120 -0.015 0.000 0.248 315 V C 2.313 178.359 176.094 -0.080 0.000 1.053 315 V CA 1.879 64.129 62.300 -0.082 0.000 1.027 315 V CB -0.672 31.095 31.823 -0.094 0.000 0.646 315 V HN 0.547 nan 8.190 nan 0.000 0.447 316 L N -0.625 120.550 121.223 -0.080 0.000 2.156 316 L HA -0.024 4.307 4.340 -0.015 0.000 0.208 316 L C 1.542 178.378 176.870 -0.057 0.000 1.095 316 L CA 0.600 55.397 54.840 -0.072 0.000 0.770 316 L CB -0.403 41.614 42.059 -0.071 0.000 0.914 316 L HN 0.179 nan 8.230 nan 0.000 0.439 317 K N 1.565 121.934 120.400 -0.052 0.000 2.466 317 K HA -0.043 4.268 4.320 -0.015 0.000 0.278 317 K C 0.918 177.496 176.600 -0.038 0.000 1.048 317 K CA 1.034 57.297 56.287 -0.040 0.000 1.088 317 K CB 0.220 32.697 32.500 -0.038 0.000 0.884 317 K HN 0.335 nan 8.250 nan 0.000 0.478 318 G N 3.706 112.487 108.800 -0.031 0.000 2.155 318 G HA2 -0.268 3.682 3.960 -0.015 0.000 0.257 318 G HA3 -0.268 3.682 3.960 -0.015 0.000 0.257 318 G C 0.256 175.136 174.900 -0.033 0.000 0.983 318 G CA 0.394 45.477 45.100 -0.028 0.000 0.676 318 G HN 0.548 nan 8.290 nan 0.000 0.528 319 L N 1.707 122.906 121.223 -0.041 0.000 2.417 319 L HA 0.427 4.758 4.340 -0.015 0.000 0.268 319 L C -0.688 176.159 176.870 -0.038 0.000 1.158 319 L CA -1.590 53.221 54.840 -0.049 0.000 0.819 319 L CB 0.482 42.500 42.059 -0.068 0.000 1.112 319 L HN 0.112 nan 8.230 nan 0.000 0.458 320 P HA 0.257 nan 4.420 nan 0.000 0.281 320 P C -0.895 176.392 177.300 -0.023 0.000 1.264 320 P CA -0.584 62.502 63.100 -0.023 0.000 0.824 320 P CB 1.345 33.033 31.700 -0.019 0.000 1.092 321 S N -0.049 115.645 115.700 -0.010 0.000 2.585 321 S HA 0.254 4.715 4.470 -0.015 0.000 0.273 321 S C 1.007 175.612 174.600 0.008 0.000 1.339 321 S CA -0.128 58.072 58.200 0.000 0.000 1.028 321 S CB 0.582 63.787 63.200 0.007 0.000 0.906 321 S HN 0.535 nan 8.310 nan 0.000 0.528 322 T N 0.565 115.135 114.554 0.028 0.000 3.610 322 T HA 0.158 4.499 4.350 -0.015 0.000 0.209 322 T C -0.156 174.578 174.700 0.057 0.000 0.889 322 T CA 0.057 62.184 62.100 0.046 0.000 1.469 322 T CB -0.421 68.487 68.868 0.067 0.000 1.557 322 T HN 0.586 nan 8.240 nan 0.000 0.431 323 Y N 2.916 123.213 120.300 -0.005 0.000 2.304 323 Y HA 0.451 4.992 4.550 -0.016 0.000 0.327 323 Y C -0.208 175.689 175.900 -0.005 0.000 1.209 323 Y CA -0.559 57.539 58.100 -0.004 0.000 1.299 323 Y CB 0.448 38.904 38.460 -0.007 0.000 1.249 323 Y HN 0.212 nan 8.280 nan 0.000 0.519 324 N N 4.060 122.242 118.700 -0.863 0.000 2.331 324 N HA 0.101 4.832 4.740 -0.015 0.000 0.280 324 N C -0.240 174.820 175.510 -0.750 0.000 1.155 324 N CA -0.753 51.993 53.050 -0.507 0.000 0.822 324 N CB 2.056 40.382 38.487 -0.267 0.000 1.619 324 N HN 0.559 nan 8.380 nan 0.000 0.476 325 K N 1.010 121.247 120.400 -0.272 0.000 2.209 325 K HA -0.100 4.211 4.320 -0.015 0.000 0.204 325 K C 0.375 176.891 176.600 -0.140 0.000 1.048 325 K CA 1.683 57.905 56.287 -0.109 0.000 0.940 325 K CB -0.034 32.481 32.500 0.026 0.000 0.729 325 K HN 0.439 nan 8.250 nan 0.000 0.451 326 D N 0.547 120.846 120.400 -0.169 0.000 2.172 326 D HA -0.216 4.415 4.640 -0.015 0.000 0.196 326 D C 1.492 177.712 176.300 -0.135 0.000 0.999 326 D CA 1.417 55.339 54.000 -0.129 0.000 0.856 326 D CB -0.181 40.542 40.800 -0.129 0.000 0.934 326 D HN 0.238 nan 8.370 nan 0.000 0.453 327 L N 0.450 121.548 121.223 -0.207 0.000 2.261 327 L HA -0.206 4.125 4.340 -0.015 0.000 0.216 327 L C 2.144 178.977 176.870 -0.060 0.000 1.114 327 L CA 0.966 55.715 54.840 -0.152 0.000 0.777 327 L CB -0.573 41.362 42.059 -0.207 0.000 0.910 327 L HN 0.148 nan 8.230 nan 0.000 0.440 328 Q N -0.115 119.673 119.800 -0.021 0.000 2.364 328 Q HA -0.173 4.157 4.340 -0.015 0.000 0.209 328 Q C 1.622 177.620 176.000 -0.004 0.000 0.977 328 Q CA 0.753 56.578 55.803 0.037 0.000 0.885 328 Q CB -0.055 28.728 28.738 0.076 0.000 0.941 328 Q HN 0.503 nan 8.270 nan 0.000 0.464 329 E N 1.175 121.345 120.200 -0.049 0.000 2.472 329 E HA -0.147 4.194 4.350 -0.015 0.000 0.200 329 E C 1.306 177.831 176.600 -0.125 0.000 1.046 329 E CA 0.900 57.251 56.400 -0.083 0.000 0.871 329 E CB 0.005 29.652 29.700 -0.088 0.000 0.806 329 E HN 0.551 nan 8.360 nan 0.000 0.533 330 D N 1.183 121.510 120.400 -0.122 0.000 2.097 330 D HA -0.207 4.424 4.640 -0.015 0.000 0.195 330 D C 1.563 177.712 176.300 -0.251 0.000 0.989 330 D CA 1.166 55.066 54.000 -0.166 0.000 0.827 330 D CB -0.399 40.309 40.800 -0.153 0.000 0.966 330 D HN 0.082 nan 8.370 nan 0.000 0.456 331 K N 0.457 120.679 120.400 -0.296 0.000 2.009 331 K HA -0.154 4.157 4.320 -0.015 0.000 0.210 331 K C 2.372 178.466 176.600 -0.844 0.000 1.049 331 K CA 1.692 57.583 56.287 -0.660 0.000 0.929 331 K CB -0.197 32.071 32.500 -0.388 0.000 0.714 331 K HN 0.270 nan 8.250 nan 0.000 0.440 332 E N 0.362 120.251 120.200 -0.519 0.000 2.110 332 E HA -0.192 4.149 4.350 -0.015 0.000 0.193 332 E C 2.044 178.511 176.600 -0.221 0.000 0.988 332 E CA 1.016 57.168 56.400 -0.413 0.000 0.804 332 E CB -0.107 29.308 29.700 -0.476 0.000 0.745 332 E HN 0.375 nan 8.360 nan 0.000 0.458 333 A N 0.769 123.468 122.820 -0.202 0.000 1.873 333 A HA -0.120 4.190 4.320 -0.015 0.000 0.215 333 A C 2.484 180.066 177.584 -0.002 0.000 1.186 333 A CA 1.013 52.993 52.037 -0.096 0.000 0.616 333 A CB -0.578 18.362 19.000 -0.100 0.000 0.823 333 A HN 0.112 nan 8.150 nan 0.000 0.442 334 V N -0.759 119.121 119.914 -0.056 0.000 2.295 334 V HA -0.256 3.855 4.120 -0.015 0.000 0.246 334 V C 2.355 178.617 176.094 0.282 0.000 1.049 334 V CA 2.034 64.409 62.300 0.125 0.000 1.024 334 V CB -1.003 30.794 31.823 -0.043 0.000 0.648 334 V HN 0.646 nan 8.190 nan 0.000 0.447 335 F N 0.308 120.334 119.950 0.127 0.000 2.134 335 F HA -0.236 4.280 4.527 -0.017 0.000 0.299 335 F C 2.496 178.376 175.800 0.134 0.000 1.097 335 F CA 1.431 59.508 58.000 0.128 0.000 1.264 335 F CB -0.357 38.646 39.000 0.004 0.000 1.001 335 F HN 0.260 nan 8.300 nan 0.000 0.479 336 D N 0.645 121.196 120.400 0.251 0.000 2.084 336 D HA -0.152 4.479 4.640 -0.015 0.000 0.194 336 D C 2.121 178.519 176.300 0.164 0.000 0.990 336 D CA 1.273 55.365 54.000 0.154 0.000 0.826 336 D CB -0.282 40.557 40.800 0.065 0.000 0.971 336 D HN 0.030 nan 8.370 nan 0.000 0.453 337 V N -0.052 119.976 119.914 0.191 0.000 2.358 337 V HA -0.186 3.925 4.120 -0.015 0.000 0.246 337 V C 2.732 178.998 176.094 0.286 0.000 1.047 337 V CA 1.196 63.600 62.300 0.174 0.000 1.035 337 V CB -0.394 31.499 31.823 0.117 0.000 0.658 337 V HN 0.125 nan 8.190 nan 0.000 0.452 338 V N 0.361 120.548 119.914 0.456 0.000 2.255 338 V HA -0.285 3.826 4.120 -0.015 0.000 0.247 338 V C 2.318 178.577 176.094 0.275 0.000 1.051 338 V CA 2.390 64.951 62.300 0.436 0.000 1.018 338 V CB -0.655 31.431 31.823 0.438 0.000 0.641 338 V HN 0.572 nan 8.190 nan 0.000 0.445 339 D N -0.518 120.025 120.400 0.239 0.000 2.144 339 D HA -0.121 4.510 4.640 -0.015 0.000 0.200 339 D C 2.268 178.633 176.300 0.108 0.000 0.978 339 D CA 1.744 55.838 54.000 0.157 0.000 0.833 339 D CB -0.400 40.482 40.800 0.138 0.000 0.961 339 D HN 0.407 nan 8.370 nan 0.000 0.470 340 T N 1.175 115.791 114.554 0.102 0.000 2.737 340 T HA -0.048 4.293 4.350 -0.015 0.000 0.265 340 T C 2.223 176.948 174.700 0.041 0.000 1.038 340 T CA 0.531 62.664 62.100 0.055 0.000 1.144 340 T CB -0.248 68.642 68.868 0.036 0.000 0.866 340 T HN 0.116 nan 8.240 nan 0.000 0.434 341 L N 0.648 121.911 121.223 0.067 0.000 2.093 341 L HA -0.105 4.225 4.340 -0.015 0.000 0.208 341 L C 2.905 179.813 176.870 0.064 0.000 1.085 341 L CA 1.140 56.014 54.840 0.057 0.000 0.755 341 L CB -0.998 41.123 42.059 0.104 0.000 0.904 341 L HN 0.297 nan 8.230 nan 0.000 0.435 342 T N -0.146 114.461 114.554 0.088 0.000 2.746 342 T HA -0.151 4.190 4.350 -0.015 0.000 0.267 342 T C 1.968 176.609 174.700 -0.099 0.000 1.039 342 T CA 1.390 63.508 62.100 0.030 0.000 1.142 342 T CB -0.118 68.805 68.868 0.091 0.000 0.866 342 T HN 0.451 nan 8.240 nan 0.000 0.444 343 A N 1.442 124.241 122.820 -0.035 0.000 1.854 343 A HA -0.006 4.305 4.320 -0.015 0.000 0.214 343 A C 2.657 180.211 177.584 -0.050 0.000 1.192 343 A CA 1.623 53.634 52.037 -0.044 0.000 0.611 343 A CB -1.044 17.955 19.000 -0.001 0.000 0.832 343 A HN 0.458 nan 8.150 nan 0.000 0.442 344 V N -1.446 118.448 119.914 -0.034 0.000 2.407 344 V HA -0.203 3.908 4.120 -0.015 0.000 0.248 344 V C 2.262 178.318 176.094 -0.063 0.000 1.055 344 V CA 2.031 64.305 62.300 -0.044 0.000 1.049 344 V CB -1.012 30.786 31.823 -0.041 0.000 0.662 344 V HN 0.429 nan 8.190 nan 0.000 0.455 345 L N -0.148 121.042 121.223 -0.055 0.000 2.046 345 L HA -0.181 4.150 4.340 -0.015 0.000 0.208 345 L C 3.069 179.891 176.870 -0.079 0.000 1.077 345 L CA 2.198 57.012 54.840 -0.043 0.000 0.747 345 L CB -0.637 41.438 42.059 0.027 0.000 0.896 345 L HN 0.381 nan 8.230 nan 0.000 0.432 346 Q N -0.849 118.868 119.800 -0.137 0.000 2.119 346 Q HA -0.151 4.180 4.340 -0.015 0.000 0.201 346 Q C 2.348 178.288 176.000 -0.101 0.000 0.972 346 Q CA 1.261 56.988 55.803 -0.127 0.000 0.847 346 Q CB -0.127 28.501 28.738 -0.185 0.000 0.903 346 Q HN 0.357 nan 8.270 nan 0.000 0.433 347 V N 1.101 120.958 119.914 -0.096 0.000 2.427 347 V HA -0.260 3.850 4.120 -0.015 0.000 0.248 347 V C 2.295 178.187 176.094 -0.336 0.000 1.051 347 V CA 1.734 63.943 62.300 -0.152 0.000 1.048 347 V CB -0.934 30.866 31.823 -0.038 0.000 0.666 347 V HN 0.378 nan 8.190 nan 0.000 0.456 348 A N -0.173 122.522 122.820 -0.208 0.000 1.883 348 A HA -0.248 4.063 4.320 -0.015 0.000 0.217 348 A C 2.413 179.867 177.584 -0.217 0.000 1.186 348 A CA 2.630 54.545 52.037 -0.202 0.000 0.624 348 A CB -1.040 17.882 19.000 -0.130 0.000 0.822 348 A HN 0.492 nan 8.150 nan 0.000 0.444 349 T N -0.259 114.197 114.554 -0.163 0.000 2.708 349 T HA -0.061 4.280 4.350 -0.015 0.000 0.266 349 T C 1.986 176.582 174.700 -0.174 0.000 1.037 349 T CA 1.587 63.617 62.100 -0.115 0.000 1.146 349 T CB -0.736 68.105 68.868 -0.045 0.000 0.865 349 T HN 0.606 nan 8.240 nan 0.000 0.435 350 G N 0.986 109.607 108.800 -0.297 0.000 2.446 350 G HA2 -0.191 3.759 3.960 -0.015 0.000 0.217 350 G HA3 -0.191 3.759 3.960 -0.015 0.000 0.217 350 G C 1.724 176.242 174.900 -0.635 0.000 1.168 350 G CA 0.931 45.785 45.100 -0.409 0.000 0.771 350 G HN 0.423 nan 8.290 nan 0.000 0.551 351 V N 1.408 120.789 119.914 -0.888 0.000 2.255 351 V HA -0.174 3.937 4.120 -0.015 0.000 0.247 351 V C 2.821 178.827 176.094 -0.145 0.000 1.051 351 V CA 1.406 63.409 62.300 -0.495 0.000 1.018 351 V CB -0.341 31.265 31.823 -0.363 0.000 0.641 351 V HN 0.274 nan 8.190 nan 0.000 0.445 352 I N -0.083 120.418 120.570 -0.115 0.000 2.179 352 I HA -0.196 3.965 4.170 -0.015 0.000 0.242 352 I C 2.716 178.859 176.117 0.043 0.000 1.088 352 I CA 2.026 63.324 61.300 -0.003 0.000 1.357 352 I CB -1.416 36.567 38.000 -0.028 0.000 1.051 352 I HN 0.366 nan 8.210 nan 0.000 0.409 353 S N 0.297 116.003 115.700 0.010 0.000 2.382 353 S HA -0.150 4.311 4.470 -0.015 0.000 0.228 353 S C 1.865 176.518 174.600 0.087 0.000 1.027 353 S CA 2.170 60.400 58.200 0.051 0.000 0.991 353 S CB -0.250 62.974 63.200 0.041 0.000 0.823 353 S HN 0.664 nan 8.310 nan 0.000 0.469 354 T N -0.088 114.527 114.554 0.103 0.000 3.054 354 T HA 0.380 4.721 4.350 -0.015 0.000 0.255 354 T C 0.418 175.203 174.700 0.142 0.000 1.035 354 T CA -0.368 61.819 62.100 0.145 0.000 0.941 354 T CB -0.480 68.526 68.868 0.230 0.000 1.026 354 T HN 0.306 nan 8.240 nan 0.000 0.533 355 L N 0.522 121.825 121.223 0.133 0.000 2.464 355 L HA 0.542 4.873 4.340 -0.015 0.000 0.264 355 L C -0.315 176.623 176.870 0.114 0.000 1.199 355 L CA -0.450 54.469 54.840 0.133 0.000 0.818 355 L CB -0.008 42.141 42.059 0.150 0.000 1.102 355 L HN 0.049 nan 8.230 nan 0.000 0.473 356 Q N 2.954 122.805 119.800 0.084 0.000 2.333 356 Q HA 0.632 4.963 4.340 -0.015 0.000 0.265 356 Q C -0.661 175.342 176.000 0.004 0.000 0.989 356 Q CA -0.593 55.239 55.803 0.048 0.000 0.842 356 Q CB 2.199 30.960 28.738 0.038 0.000 1.262 356 Q HN 0.758 nan 8.270 nan 0.000 0.451 357 I N -1.301 119.237 120.570 -0.054 0.000 2.577 357 I HA 0.482 4.643 4.170 -0.015 0.000 0.300 357 I C 0.044 176.076 176.117 -0.141 0.000 0.990 357 I CA -0.522 60.668 61.300 -0.184 0.000 1.283 357 I CB 1.676 39.420 38.000 -0.426 0.000 1.411 357 I HN 0.369 nan 8.210 nan 0.000 0.515 358 S N 3.837 119.450 115.700 -0.145 0.000 2.512 358 S HA 0.309 4.770 4.470 -0.015 0.000 0.291 358 S C 0.792 175.305 174.600 -0.145 0.000 1.151 358 S CA -0.762 57.384 58.200 -0.091 0.000 1.120 358 S CB 0.252 63.439 63.200 -0.022 0.000 1.029 358 S HN 0.771 nan 8.310 nan 0.000 0.485 359 K N 2.576 122.886 120.400 -0.149 0.000 2.152 359 K HA -0.177 4.134 4.320 -0.015 0.000 0.206 359 K C 1.877 178.403 176.600 -0.122 0.000 1.048 359 K CA 1.565 57.755 56.287 -0.161 0.000 0.933 359 K CB -0.016 32.420 32.500 -0.107 0.000 0.721 359 K HN 0.765 nan 8.250 nan 0.000 0.447 360 E N 1.225 121.379 120.200 -0.077 0.000 2.031 360 E HA -0.211 4.130 4.350 -0.015 0.000 0.193 360 E C 1.665 178.237 176.600 -0.047 0.000 0.994 360 E CA 1.286 57.655 56.400 -0.051 0.000 0.800 360 E CB 0.102 29.784 29.700 -0.030 0.000 0.752 360 E HN 0.250 nan 8.360 nan 0.000 0.447 361 N N 0.125 118.811 118.700 -0.022 0.000 2.188 361 N HA -0.110 4.620 4.740 -0.015 0.000 0.184 361 N C 1.889 177.416 175.510 0.028 0.000 1.018 361 N CA 1.157 54.235 53.050 0.045 0.000 0.858 361 N CB -0.221 38.342 38.487 0.128 0.000 0.989 361 N HN 0.305 nan 8.380 nan 0.000 0.426 362 M N 0.675 120.174 119.600 -0.169 0.000 2.117 362 M HA -0.150 4.320 4.480 -0.015 0.000 0.262 362 M C 2.151 178.250 176.300 -0.334 0.000 1.065 362 M CA 1.362 56.360 55.300 -0.503 0.000 1.114 362 M CB -0.199 32.029 32.600 -0.620 0.000 1.361 362 M HN 0.169 nan 8.290 nan 0.000 0.408 363 E N 0.798 120.867 120.200 -0.218 0.000 2.047 363 E HA -0.181 4.160 4.350 -0.015 0.000 0.191 363 E C 1.791 178.289 176.600 -0.170 0.000 0.987 363 E CA 1.176 57.463 56.400 -0.188 0.000 0.799 363 E CB 0.117 29.753 29.700 -0.107 0.000 0.752 363 E HN 0.355 nan 8.360 nan 0.000 0.449 364 K N -0.153 120.189 120.400 -0.096 0.000 2.281 364 K HA -0.094 4.217 4.320 -0.015 0.000 0.203 364 K C 1.831 178.387 176.600 -0.074 0.000 1.046 364 K CA 0.761 57.011 56.287 -0.062 0.000 0.938 364 K CB -0.013 32.472 32.500 -0.025 0.000 0.737 364 K HN 0.158 nan 8.250 nan 0.000 0.458 365 A N 0.859 123.632 122.820 -0.077 0.000 2.119 365 A HA 0.028 4.339 4.320 -0.015 0.000 0.216 365 A C 0.798 178.276 177.584 -0.177 0.000 1.152 365 A CA 0.298 52.306 52.037 -0.048 0.000 0.708 365 A CB -0.143 18.934 19.000 0.129 0.000 0.805 365 A HN 0.126 nan 8.150 nan 0.000 0.460 366 L N 2.316 123.329 121.223 -0.350 0.000 2.385 366 L HA 0.235 4.566 4.340 -0.015 0.000 0.281 366 L C 0.403 177.034 176.870 -0.399 0.000 1.106 366 L CA -0.317 54.118 54.840 -0.675 0.000 0.856 366 L CB 0.530 41.706 42.059 -1.471 0.000 1.186 366 L HN 0.331 nan 8.230 nan 0.000 0.453 367 T N -0.226 114.266 114.554 -0.104 0.000 2.918 367 T HA 0.409 4.750 4.350 -0.015 0.000 0.286 367 T C -2.041 172.860 174.700 0.335 0.000 1.026 367 T CA -2.151 60.026 62.100 0.128 0.000 1.031 367 T CB 2.068 70.964 68.868 0.047 0.000 1.046 367 T HN 0.174 nan 8.240 nan 0.000 0.479 368 P HA -0.172 nan 4.420 nan 0.000 0.216 368 P C 1.564 178.962 177.300 0.164 0.000 1.150 368 P CA 1.211 64.432 63.100 0.201 0.000 0.843 368 P CB -0.004 31.731 31.700 0.058 0.000 0.787 369 E N -0.095 120.174 120.200 0.115 0.000 2.219 369 E HA -0.199 4.142 4.350 -0.015 0.000 0.198 369 E C 1.456 178.122 176.600 0.110 0.000 0.998 369 E CA 1.249 57.700 56.400 0.086 0.000 0.818 369 E CB -1.060 28.673 29.700 0.056 0.000 0.741 369 E HN 0.277 nan 8.360 nan 0.000 0.477 370 M N 0.520 120.209 119.600 0.148 0.000 2.659 370 M HA 0.107 4.578 4.480 -0.015 0.000 0.243 370 M C 1.220 177.632 176.300 0.186 0.000 1.111 370 M CA 0.590 55.980 55.300 0.151 0.000 1.070 370 M CB 0.213 32.898 32.600 0.142 0.000 1.525 370 M HN 0.105 nan 8.290 nan 0.000 0.517 371 L N -1.137 120.195 121.223 0.182 0.000 2.766 371 L HA 0.301 4.632 4.340 -0.015 0.000 0.242 371 L C 2.282 179.213 176.870 0.102 0.000 1.136 371 L CA -0.275 54.645 54.840 0.132 0.000 0.933 371 L CB -0.177 41.943 42.059 0.102 0.000 1.241 371 L HN 0.209 nan 8.230 nan 0.000 0.522 372 A N 0.030 122.917 122.820 0.111 0.000 1.972 372 A HA -0.158 4.152 4.320 -0.015 0.000 0.219 372 A C 2.292 179.918 177.584 0.070 0.000 1.169 372 A CA 2.207 54.295 52.037 0.086 0.000 0.635 372 A CB -0.523 18.512 19.000 0.057 0.000 0.810 372 A HN 0.299 nan 8.150 nan 0.000 0.446 373 T N 0.161 114.769 114.554 0.090 0.000 2.777 373 T HA -0.099 4.242 4.350 -0.015 0.000 0.266 373 T C 1.439 176.206 174.700 0.112 0.000 1.040 373 T CA 1.513 63.683 62.100 0.117 0.000 1.141 373 T CB -0.372 68.587 68.868 0.152 0.000 0.868 373 T HN 0.474 nan 8.240 nan 0.000 0.444 374 D N 0.980 121.430 120.400 0.082 0.000 2.178 374 D HA -0.031 4.599 4.640 -0.015 0.000 0.201 374 D C 1.951 178.273 176.300 0.035 0.000 0.980 374 D CA 0.428 54.453 54.000 0.041 0.000 0.842 374 D CB -0.415 40.375 40.800 -0.016 0.000 0.948 374 D HN 0.185 nan 8.370 nan 0.000 0.472 375 L N 0.863 122.097 121.223 0.018 0.000 2.046 375 L HA -0.072 4.259 4.340 -0.015 0.000 0.208 375 L C 2.098 179.097 176.870 0.216 0.000 1.077 375 L CA 1.652 56.529 54.840 0.062 0.000 0.747 375 L CB -0.751 41.351 42.059 0.072 0.000 0.896 375 L HN -0.014 nan 8.230 nan 0.000 0.432 376 A N -0.841 122.075 122.820 0.160 0.000 1.930 376 A HA -0.137 4.174 4.320 -0.015 0.000 0.217 376 A C 2.255 179.938 177.584 0.167 0.000 1.175 376 A CA 1.743 53.876 52.037 0.159 0.000 0.627 376 A CB -0.821 18.253 19.000 0.124 0.000 0.815 376 A HN 0.480 nan 8.150 nan 0.000 0.443 377 L N -1.919 119.395 121.223 0.152 0.000 2.141 377 L HA -0.180 4.150 4.340 -0.015 0.000 0.209 377 L C 2.521 179.448 176.870 0.095 0.000 1.094 377 L CA 1.530 56.437 54.840 0.111 0.000 0.763 377 L CB -0.555 41.545 42.059 0.068 0.000 0.908 377 L HN 0.650 nan 8.230 nan 0.000 0.437 378 Y N 0.636 120.943 120.300 0.013 0.000 2.181 378 Y HA -0.253 4.288 4.550 -0.016 0.000 0.288 378 Y C 2.234 178.136 175.900 0.003 0.000 1.146 378 Y CA 1.579 59.683 58.100 0.007 0.000 1.164 378 Y CB -0.071 38.410 38.460 0.035 0.000 0.982 378 Y HN 0.020 nan 8.280 nan 0.000 0.515 379 L N -1.267 120.019 121.223 0.105 0.000 2.109 379 L HA -0.162 4.169 4.340 -0.015 0.000 0.207 379 L C 2.390 179.205 176.870 -0.092 0.000 1.086 379 L CA 0.731 55.528 54.840 -0.071 0.000 0.760 379 L CB -0.679 41.339 42.059 -0.068 0.000 0.910 379 L HN 0.097 nan 8.230 nan 0.000 0.437 380 V N 0.193 120.099 119.914 -0.014 0.000 2.332 380 V HA -0.306 3.805 4.120 -0.015 0.000 0.248 380 V C 2.551 178.612 176.094 -0.055 0.000 1.055 380 V CA 1.818 64.120 62.300 0.003 0.000 1.038 380 V CB -0.628 31.235 31.823 0.066 0.000 0.651 380 V HN 0.436 nan 8.190 nan 0.000 0.450 381 R N -0.131 120.308 120.500 -0.101 0.000 2.237 381 R HA -0.078 4.253 4.340 -0.015 0.000 0.219 381 R C 1.886 178.090 176.300 -0.160 0.000 1.080 381 R CA 0.776 56.798 56.100 -0.129 0.000 0.995 381 R CB -0.171 30.038 30.300 -0.152 0.000 0.875 381 R HN 0.514 nan 8.270 nan 0.000 0.462 382 K N -0.792 119.487 120.400 -0.201 0.000 2.374 382 K HA 0.130 4.441 4.320 -0.015 0.000 0.196 382 K C 0.837 177.367 176.600 -0.118 0.000 1.023 382 K CA 0.531 56.706 56.287 -0.187 0.000 1.103 382 K CB 1.172 33.517 32.500 -0.259 0.000 0.848 382 K HN 0.320 nan 8.250 nan 0.000 0.528 383 G N 0.884 109.630 108.800 -0.090 0.000 2.211 383 G HA2 -0.211 3.740 3.960 -0.015 0.000 0.201 383 G HA3 -0.211 3.740 3.960 -0.015 0.000 0.201 383 G C 0.123 174.997 174.900 -0.043 0.000 0.997 383 G CA -0.375 44.691 45.100 -0.058 0.000 0.652 383 G HN 0.065 nan 8.290 nan 0.000 0.500 384 V N 2.980 122.861 119.914 -0.056 0.000 2.485 384 V HA 0.308 4.419 4.120 -0.015 0.000 0.287 384 V C -1.247 174.852 176.094 0.007 0.000 1.022 384 V CA -0.675 61.601 62.300 -0.039 0.000 1.067 384 V CB 0.872 32.653 31.823 -0.069 0.000 0.967 384 V HN 0.157 nan 8.190 nan 0.000 0.479 385 P HA -0.011 nan 4.420 nan 0.000 0.267 385 P C 0.639 178.012 177.300 0.121 0.000 1.200 385 P CA -0.121 63.020 63.100 0.068 0.000 0.772 385 P CB 0.339 32.067 31.700 0.047 0.000 0.855 386 F N 4.222 124.176 119.950 0.007 0.000 2.048 386 F HA -0.398 4.120 4.527 -0.015 0.000 0.296 386 F C 2.470 178.299 175.800 0.050 0.000 1.109 386 F CA 3.072 61.088 58.000 0.027 0.000 1.214 386 F CB -1.118 37.890 39.000 0.014 0.000 0.963 386 F HN 0.270 nan 8.300 nan 0.000 0.491 387 R N 0.329 120.712 120.500 -0.195 0.000 2.091 387 R HA -0.175 4.156 4.340 -0.015 0.000 0.238 387 R C 1.950 178.164 176.300 -0.143 0.000 1.136 387 R CA 1.916 57.833 56.100 -0.304 0.000 0.959 387 R CB -1.605 28.613 30.300 -0.137 0.000 0.856 387 R HN 0.592 nan 8.270 nan 0.000 0.437 388 Q N 0.104 119.868 119.800 -0.060 0.000 2.020 388 Q HA -0.015 4.315 4.340 -0.015 0.000 0.202 388 Q C 2.584 178.569 176.000 -0.025 0.000 0.982 388 Q CA 1.878 57.661 55.803 -0.034 0.000 0.838 388 Q CB -1.024 27.697 28.738 -0.028 0.000 0.899 388 Q HN 0.641 nan 8.270 nan 0.000 0.423 389 A N 0.752 123.564 122.820 -0.014 0.000 1.927 389 A HA -0.292 4.018 4.320 -0.015 0.000 0.220 389 A C 2.028 179.631 177.584 0.031 0.000 1.185 389 A CA 2.224 54.269 52.037 0.013 0.000 0.639 389 A CB -0.978 18.061 19.000 0.064 0.000 0.820 389 A HN 0.570 nan 8.150 nan 0.000 0.451 390 H N -0.829 118.165 119.070 -0.127 0.000 2.357 390 H HA -0.065 4.482 4.556 -0.016 0.000 0.301 390 H C 2.190 177.477 175.328 -0.068 0.000 1.082 390 H CA 2.204 58.172 56.048 -0.134 0.000 1.342 390 H CB -0.157 29.396 29.762 -0.348 0.000 1.389 390 H HN 0.394 nan 8.280 nan 0.000 0.511 391 T N 0.073 114.661 114.554 0.056 0.000 2.788 391 T HA -0.124 4.217 4.350 -0.015 0.000 0.268 391 T C 2.164 176.874 174.700 0.017 0.000 1.044 391 T CA 1.080 63.201 62.100 0.034 0.000 1.139 391 T CB -0.542 68.338 68.868 0.019 0.000 0.867 391 T HN 0.546 nan 8.240 nan 0.000 0.454 392 A N 0.809 123.646 122.820 0.028 0.000 1.898 392 A HA -0.053 4.257 4.320 -0.015 0.000 0.216 392 A C 2.556 180.226 177.584 0.143 0.000 1.181 392 A CA 1.936 54.024 52.037 0.085 0.000 0.620 392 A CB -0.974 18.053 19.000 0.046 0.000 0.819 392 A HN 0.438 nan 8.150 nan 0.000 0.442 393 S N -0.625 115.130 115.700 0.093 0.000 2.402 393 S HA -0.021 4.440 4.470 -0.015 0.000 0.229 393 S C 1.995 176.598 174.600 0.005 0.000 1.021 393 S CA 1.573 59.819 58.200 0.076 0.000 0.974 393 S CB -0.589 62.615 63.200 0.006 0.000 0.800 393 S HN 0.692 nan 8.310 nan 0.000 0.484 394 G N 1.040 109.804 108.800 -0.060 0.000 2.418 394 G HA2 -0.170 3.781 3.960 -0.015 0.000 0.217 394 G HA3 -0.170 3.781 3.960 -0.015 0.000 0.217 394 G C 1.530 176.455 174.900 0.041 0.000 1.158 394 G CA 0.666 45.742 45.100 -0.039 0.000 0.771 394 G HN 0.529 nan 8.290 nan 0.000 0.545 395 K N 0.523 120.957 120.400 0.056 0.000 2.148 395 K HA 0.118 4.429 4.320 -0.015 0.000 0.204 395 K C 2.906 179.570 176.600 0.106 0.000 1.050 395 K CA 0.817 57.158 56.287 0.089 0.000 0.942 395 K CB -0.138 32.409 32.500 0.079 0.000 0.724 395 K HN 0.271 nan 8.250 nan 0.000 0.446 396 A N 1.014 123.888 122.820 0.089 0.000 1.873 396 A HA -0.112 4.199 4.320 -0.015 0.000 0.215 396 A C 2.354 179.951 177.584 0.021 0.000 1.186 396 A CA 1.276 53.339 52.037 0.043 0.000 0.616 396 A CB -0.645 18.370 19.000 0.025 0.000 0.823 396 A HN 0.057 nan 8.150 nan 0.000 0.442 397 V N -0.196 119.741 119.914 0.038 0.000 2.343 397 V HA -0.279 3.832 4.120 -0.015 0.000 0.247 397 V C 2.532 178.644 176.094 0.030 0.000 1.051 397 V CA 2.210 64.525 62.300 0.025 0.000 1.036 397 V CB -0.946 30.897 31.823 0.033 0.000 0.654 397 V HN 0.781 nan 8.190 nan 0.000 0.451 398 H N -0.671 118.392 119.070 -0.010 0.000 2.389 398 H HA -0.110 4.436 4.556 -0.015 0.000 0.299 398 H C 2.205 177.524 175.328 -0.014 0.000 1.081 398 H CA 1.842 57.885 56.048 -0.009 0.000 1.345 398 H CB 0.224 29.985 29.762 -0.001 0.000 1.393 398 H HN 0.358 nan 8.280 nan 0.000 0.520 399 L N 1.181 122.413 121.223 0.015 0.000 2.027 399 L HA -0.042 4.289 4.340 -0.015 0.000 0.206 399 L C 2.698 179.511 176.870 -0.095 0.000 1.074 399 L CA 1.970 56.791 54.840 -0.032 0.000 0.745 399 L CB -1.152 40.913 42.059 0.010 0.000 0.898 399 L HN 0.255 nan 8.230 nan 0.000 0.433 400 A N -0.489 122.277 122.820 -0.091 0.000 1.883 400 A HA -0.285 4.026 4.320 -0.015 0.000 0.217 400 A C 2.206 179.719 177.584 -0.118 0.000 1.186 400 A CA 1.837 53.811 52.037 -0.106 0.000 0.624 400 A CB -0.837 18.100 19.000 -0.105 0.000 0.822 400 A HN 0.607 nan 8.150 nan 0.000 0.444 401 E N 0.438 120.552 120.200 -0.143 0.000 2.035 401 E HA -0.233 4.108 4.350 -0.015 0.000 0.204 401 E C 2.060 178.553 176.600 -0.178 0.000 1.025 401 E CA 3.133 59.433 56.400 -0.167 0.000 0.835 401 E CB -0.879 28.680 29.700 -0.235 0.000 0.764 401 E HN 0.641 nan 8.360 nan 0.000 0.457 402 T N -1.645 112.762 114.554 -0.245 0.000 2.803 402 T HA -0.139 4.202 4.350 -0.015 0.000 0.269 402 T C 1.702 176.339 174.700 -0.105 0.000 1.052 402 T CA 1.529 63.523 62.100 -0.177 0.000 1.136 402 T CB -0.287 68.477 68.868 -0.174 0.000 0.864 402 T HN 0.160 nan 8.240 nan 0.000 0.467 403 K N 0.745 121.086 120.400 -0.098 0.000 2.459 403 K HA 0.280 4.590 4.320 -0.015 0.000 0.193 403 K C 1.513 178.069 176.600 -0.072 0.000 1.030 403 K CA 0.362 56.604 56.287 -0.075 0.000 1.026 403 K CB -0.108 32.347 32.500 -0.075 0.000 0.809 403 K HN 0.573 nan 8.250 nan 0.000 0.504 404 G N 2.494 111.247 108.800 -0.079 0.000 2.160 404 G HA2 -0.258 3.693 3.960 -0.015 0.000 0.251 404 G HA3 -0.258 3.693 3.960 -0.015 0.000 0.251 404 G C 0.208 175.067 174.900 -0.069 0.000 1.008 404 G CA 0.801 45.860 45.100 -0.068 0.000 0.724 404 G HN 0.450 nan 8.290 nan 0.000 0.514 405 I N -3.373 117.148 120.570 -0.082 0.000 3.522 405 I HA 0.948 5.109 4.170 -0.015 0.000 0.292 405 I C 0.509 176.567 176.117 -0.097 0.000 1.147 405 I CA -0.647 60.600 61.300 -0.089 0.000 1.032 405 I CB 1.590 39.528 38.000 -0.103 0.000 1.337 405 I HN 0.183 nan 8.210 nan 0.000 0.496 406 T N -1.232 113.252 114.554 -0.116 0.000 2.952 406 T HA 0.447 4.788 4.350 -0.015 0.000 0.286 406 T C 1.205 175.788 174.700 -0.195 0.000 1.024 406 T CA -0.542 61.485 62.100 -0.121 0.000 1.029 406 T CB 1.753 70.564 68.868 -0.096 0.000 1.094 406 T HN 0.752 nan 8.240 nan 0.000 0.515 407 I N 0.094 120.548 120.570 -0.194 0.000 2.423 407 I HA -0.156 4.005 4.170 -0.015 0.000 0.254 407 I C 1.932 177.612 176.117 -0.728 0.000 1.151 407 I CA 1.468 62.593 61.300 -0.292 0.000 1.421 407 I CB -0.804 37.133 38.000 -0.104 0.000 1.079 407 I HN 0.667 nan 8.210 nan 0.000 0.431 408 N N 2.045 120.235 118.700 -0.849 0.000 2.550 408 N HA -0.171 4.559 4.740 -0.015 0.000 0.186 408 N C 1.268 176.306 175.510 -0.787 0.000 1.110 408 N CA 0.944 53.155 53.050 -1.397 0.000 0.912 408 N CB -0.315 37.770 38.487 -0.670 0.000 0.968 408 N HN 0.545 nan 8.380 nan 0.000 0.448 409 K N -0.096 120.008 120.400 -0.493 0.000 2.358 409 K HA 0.317 4.628 4.320 -0.015 0.000 0.200 409 K C 0.161 176.604 176.600 -0.261 0.000 1.030 409 K CA -0.289 55.812 56.287 -0.309 0.000 1.097 409 K CB 0.536 32.913 32.500 -0.205 0.000 0.862 409 K HN 0.076 nan 8.250 nan 0.000 0.534 410 L N 1.955 122.993 121.223 -0.308 0.000 2.461 410 L HA 0.023 4.354 4.340 -0.015 0.000 0.272 410 L C 0.791 177.544 176.870 -0.195 0.000 1.197 410 L CA -0.243 54.464 54.840 -0.221 0.000 0.836 410 L CB 0.707 42.630 42.059 -0.226 0.000 1.105 410 L HN 0.144 nan 8.230 nan 0.000 0.477 411 S N 1.808 117.429 115.700 -0.133 0.000 2.632 411 S HA 0.162 4.622 4.470 -0.015 0.000 0.267 411 S C 0.756 175.301 174.600 -0.093 0.000 1.276 411 S CA -0.784 57.355 58.200 -0.101 0.000 0.998 411 S CB 1.213 64.372 63.200 -0.068 0.000 0.953 411 S HN 0.552 nan 8.310 nan 0.000 0.547 412 L N 0.864 122.049 121.223 -0.063 0.000 2.127 412 L HA -0.028 4.302 4.340 -0.015 0.000 0.211 412 L C 2.486 179.349 176.870 -0.012 0.000 1.089 412 L CA 2.239 57.055 54.840 -0.039 0.000 0.757 412 L CB -1.088 40.966 42.059 -0.008 0.000 0.899 412 L HN 1.020 nan 8.230 nan 0.000 0.434 413 E N -1.073 119.119 120.200 -0.013 0.000 2.106 413 E HA -0.214 4.126 4.350 -0.015 0.000 0.192 413 E C 1.678 178.279 176.600 0.002 0.000 0.984 413 E CA 1.204 57.606 56.400 0.004 0.000 0.806 413 E CB -0.006 29.693 29.700 -0.002 0.000 0.750 413 E HN 0.517 nan 8.360 nan 0.000 0.458 414 D N 0.579 120.962 120.400 -0.028 0.000 2.097 414 D HA -0.169 4.462 4.640 -0.015 0.000 0.195 414 D C 2.123 178.412 176.300 -0.019 0.000 0.989 414 D CA 0.985 54.966 54.000 -0.032 0.000 0.827 414 D CB -0.183 40.576 40.800 -0.068 0.000 0.966 414 D HN 0.273 nan 8.370 nan 0.000 0.456 415 L N 0.570 121.752 121.223 -0.069 0.000 2.056 415 L HA -0.132 4.198 4.340 -0.015 0.000 0.207 415 L C 2.412 179.411 176.870 0.215 0.000 1.078 415 L CA 1.067 55.852 54.840 -0.090 0.000 0.749 415 L CB -0.240 41.536 42.059 -0.471 0.000 0.901 415 L HN -0.058 nan 8.230 nan 0.000 0.433 416 K N -0.113 120.387 120.400 0.167 0.000 2.209 416 K HA -0.157 4.154 4.320 -0.015 0.000 0.204 416 K C 2.277 178.962 176.600 0.142 0.000 1.048 416 K CA 1.540 57.942 56.287 0.192 0.000 0.940 416 K CB -0.164 32.408 32.500 0.119 0.000 0.729 416 K HN 0.360 nan 8.250 nan 0.000 0.451 417 S N 0.510 116.272 115.700 0.104 0.000 2.474 417 S HA -0.080 4.381 4.470 -0.015 0.000 0.235 417 S C 1.771 176.428 174.600 0.095 0.000 0.997 417 S CA 0.799 59.045 58.200 0.077 0.000 0.949 417 S CB -0.242 62.988 63.200 0.051 0.000 0.766 417 S HN 0.227 nan 8.310 nan 0.000 0.517 418 I N 0.120 120.782 120.570 0.153 0.000 2.810 418 I HA 0.209 4.370 4.170 -0.015 0.000 0.262 418 I C 0.939 177.141 176.117 0.141 0.000 1.131 418 I CA 0.362 61.761 61.300 0.166 0.000 1.453 418 I CB 0.417 38.566 38.000 0.248 0.000 1.161 418 I HN 0.344 nan 8.210 nan 0.000 0.444 419 S N -0.527 115.281 115.700 0.181 0.000 2.562 419 S HA 0.348 4.809 4.470 -0.015 0.000 0.274 419 S C -2.357 172.266 174.600 0.039 0.000 1.160 419 S CA -1.019 57.185 58.200 0.006 0.000 0.933 419 S CB 1.645 64.685 63.200 -0.267 0.000 1.100 419 S HN -0.233 nan 8.310 nan 0.000 0.468 420 P HA -0.028 nan 4.420 nan 0.000 0.223 420 P C 1.185 178.500 177.300 0.024 0.000 1.151 420 P CA 0.672 63.794 63.100 0.036 0.000 0.787 420 P CB 0.181 31.889 31.700 0.013 0.000 0.788 421 Q N -1.307 118.450 119.800 -0.071 0.000 2.364 421 Q HA -0.059 4.272 4.340 -0.015 0.000 0.209 421 Q C 0.290 176.312 176.000 0.037 0.000 0.977 421 Q CA 0.778 56.525 55.803 -0.093 0.000 0.885 421 Q CB -0.723 27.885 28.738 -0.218 0.000 0.941 421 Q HN 0.322 nan 8.270 nan 0.000 0.464 422 F N 1.010 121.062 119.950 0.169 0.000 2.471 422 F HA 0.119 4.637 4.527 -0.016 0.000 0.365 422 F C 0.815 176.700 175.800 0.142 0.000 1.095 422 F CA -0.335 57.782 58.000 0.196 0.000 1.174 422 F CB 0.555 39.599 39.000 0.073 0.000 1.105 422 F HN -0.294 nan 8.300 nan 0.000 0.535 423 S N 0.516 116.456 115.700 0.401 0.000 2.747 423 S HA 0.236 4.696 4.470 -0.015 0.000 0.300 423 S C 1.057 175.754 174.600 0.163 0.000 1.121 423 S CA -0.295 58.046 58.200 0.234 0.000 0.995 423 S CB 1.579 64.907 63.200 0.213 0.000 1.113 423 S HN 0.642 nan 8.310 nan 0.000 0.547 424 S N 1.132 116.893 115.700 0.102 0.000 2.440 424 S HA -0.182 4.278 4.470 -0.015 0.000 0.238 424 S C 1.196 175.825 174.600 0.049 0.000 1.010 424 S CA 1.572 59.806 58.200 0.056 0.000 0.972 424 S CB -0.730 62.495 63.200 0.042 0.000 0.774 424 S HN 0.826 nan 8.310 nan 0.000 0.501 425 D N 1.488 121.945 120.400 0.095 0.000 2.350 425 D HA -0.021 4.610 4.640 -0.015 0.000 0.216 425 D C 1.672 177.994 176.300 0.037 0.000 0.968 425 D CA 0.555 54.612 54.000 0.094 0.000 0.894 425 D CB -0.793 40.098 40.800 0.151 0.000 0.909 425 D HN 0.387 nan 8.370 nan 0.000 0.520 426 V N 1.311 121.164 119.914 -0.102 0.000 2.982 426 V HA -0.236 3.875 4.120 -0.015 0.000 0.265 426 V C 2.169 178.064 176.094 -0.331 0.000 1.122 426 V CA 2.138 64.106 62.300 -0.555 0.000 1.143 426 V CB -0.880 30.531 31.823 -0.687 0.000 0.726 426 V HN 0.442 nan 8.190 nan 0.000 0.507 427 S N -1.184 114.460 115.700 -0.093 0.000 2.447 427 S HA -0.227 4.233 4.470 -0.015 0.000 0.233 427 S C 1.742 176.323 174.600 -0.033 0.000 1.006 427 S CA 1.331 59.557 58.200 0.042 0.000 0.957 427 S CB -0.390 62.834 63.200 0.040 0.000 0.773 427 S HN 0.769 nan 8.310 nan 0.000 0.507 428 Q N 0.461 120.203 119.800 -0.096 0.000 2.369 428 Q HA 0.059 4.389 4.340 -0.015 0.000 0.206 428 Q C 2.046 177.925 176.000 -0.200 0.000 0.963 428 Q CA 0.949 56.696 55.803 -0.093 0.000 0.894 428 Q CB -0.290 28.429 28.738 -0.033 0.000 0.965 428 Q HN 0.516 nan 8.270 nan 0.000 0.475 429 V N 0.188 119.857 119.914 -0.409 0.000 2.343 429 V HA -0.198 3.912 4.120 -0.015 0.000 0.247 429 V C 0.890 176.574 176.094 -0.683 0.000 1.051 429 V CA 1.366 63.300 62.300 -0.610 0.000 1.036 429 V CB -0.356 30.863 31.823 -1.007 0.000 0.654 429 V HN 0.271 nan 8.190 nan 0.000 0.451 430 F N 2.062 121.890 119.950 -0.203 0.000 2.659 430 F HA 0.343 4.861 4.527 -0.015 0.000 0.360 430 F C 0.613 176.214 175.800 -0.331 0.000 1.218 430 F CA 0.123 57.956 58.000 -0.279 0.000 1.317 430 F CB -0.427 38.436 39.000 -0.228 0.000 1.697 430 F HN 0.147 nan 8.300 nan 0.000 0.637 431 N N 1.088 119.593 118.700 -0.324 0.000 2.600 431 N HA 0.079 4.809 4.740 -0.015 0.000 0.272 431 N C -0.086 175.235 175.510 -0.316 0.000 1.095 431 N CA -0.450 52.432 53.050 -0.281 0.000 0.993 431 N CB 0.618 39.036 38.487 -0.115 0.000 1.603 431 N HN 0.170 nan 8.380 nan 0.000 0.526 432 F N 1.543 121.514 119.950 0.034 0.000 2.407 432 F HA -0.027 4.491 4.527 -0.016 0.000 0.299 432 F C 2.199 178.020 175.800 0.034 0.000 1.097 432 F CA 0.518 58.536 58.000 0.031 0.000 1.422 432 F CB 0.355 39.367 39.000 0.021 0.000 1.067 432 F HN 0.313 nan 8.300 nan 0.000 0.539 433 V N 0.041 120.045 119.914 0.149 0.000 2.379 433 V HA -0.230 3.881 4.120 -0.015 0.000 0.245 433 V C 1.998 178.137 176.094 0.075 0.000 1.044 433 V CA 1.570 63.935 62.300 0.109 0.000 1.036 433 V CB -0.532 31.337 31.823 0.076 0.000 0.664 433 V HN 0.311 nan 8.190 nan 0.000 0.453 434 N N -0.053 118.664 118.700 0.029 0.000 2.223 434 N HA -0.138 4.593 4.740 -0.015 0.000 0.185 434 N C 2.111 177.632 175.510 0.018 0.000 1.016 434 N CA 1.611 54.664 53.050 0.004 0.000 0.863 434 N CB -0.367 38.097 38.487 -0.039 0.000 0.983 434 N HN 0.430 nan 8.380 nan 0.000 0.429 435 S N 0.658 116.386 115.700 0.047 0.000 2.354 435 S HA -0.114 4.347 4.470 -0.015 0.000 0.219 435 S C 2.122 176.844 174.600 0.202 0.000 1.035 435 S CA 1.853 60.118 58.200 0.108 0.000 1.037 435 S CB -0.430 62.876 63.200 0.176 0.000 0.956 435 S HN 0.218 nan 8.310 nan 0.000 0.428 436 V N 0.051 120.102 119.914 0.228 0.000 2.759 436 V HA 0.066 4.177 4.120 -0.015 0.000 0.256 436 V C 1.930 178.176 176.094 0.252 0.000 1.080 436 V CA 1.655 64.130 62.300 0.292 0.000 1.101 436 V CB -0.872 31.061 31.823 0.183 0.000 0.698 436 V HN 0.306 nan 8.190 nan 0.000 0.477 437 E N 0.863 121.141 120.200 0.130 0.000 2.478 437 E HA -0.112 4.229 4.350 -0.015 0.000 0.198 437 E C 2.161 178.762 176.600 0.000 0.000 1.046 437 E CA 0.853 57.295 56.400 0.070 0.000 0.870 437 E CB -0.146 29.579 29.700 0.041 0.000 0.818 437 E HN 0.828 nan 8.360 nan 0.000 0.527 438 Q N -0.673 119.074 119.800 -0.088 0.000 2.378 438 Q HA -0.067 4.263 4.340 -0.015 0.000 0.205 438 Q C 0.167 175.930 176.000 -0.395 0.000 0.954 438 Q CA 0.556 56.188 55.803 -0.286 0.000 0.901 438 Q CB -0.042 28.405 28.738 -0.484 0.000 0.981 438 Q HN 0.339 nan 8.270 nan 0.000 0.483 439 Y N 1.031 121.343 120.300 0.020 0.000 2.826 439 Y HA 0.066 4.606 4.550 -0.016 0.000 0.371 439 Y C 1.388 177.295 175.900 0.011 0.000 1.252 439 Y CA 0.024 58.133 58.100 0.016 0.000 1.813 439 Y CB -0.188 38.285 38.460 0.021 0.000 1.913 439 Y HN 0.115 nan 8.280 nan 0.000 0.447 440 T N -2.760 111.826 114.554 0.052 0.000 3.067 440 T HA 0.227 4.568 4.350 -0.015 0.000 0.257 440 T C 1.152 175.877 174.700 0.040 0.000 1.105 440 T CA 0.146 62.271 62.100 0.041 0.000 1.104 440 T CB -0.028 68.845 68.868 0.008 0.000 0.925 440 T HN 0.393 nan 8.240 nan 0.000 0.498 441 A N 2.000 124.847 122.820 0.044 0.000 2.531 441 A HA 0.457 4.768 4.320 -0.015 0.000 0.236 441 A C 0.519 178.131 177.584 0.045 0.000 1.062 441 A CA -0.487 51.572 52.037 0.037 0.000 0.760 441 A CB -0.412 18.613 19.000 0.042 0.000 0.995 441 A HN 0.620 nan 8.150 nan 0.000 0.501 442 L N 1.300 122.539 121.223 0.027 0.000 2.653 442 L HA 0.063 4.393 4.340 -0.015 0.000 0.288 442 L C 1.441 178.323 176.870 0.020 0.000 1.243 442 L CA 1.289 56.141 54.840 0.020 0.000 0.906 442 L CB -0.169 41.895 42.059 0.009 0.000 1.154 442 L HN 1.417 nan 8.230 nan 0.000 0.498 443 A N 1.976 124.804 122.820 0.014 0.000 3.528 443 A HA -0.129 4.182 4.320 -0.015 0.000 0.246 443 A C 0.882 178.471 177.584 0.009 0.000 1.115 443 A CA 0.560 52.598 52.037 0.001 0.000 1.486 443 A CB -2.295 nan 19.000 nan 0.000 1.018 443 A HN 0.930 nan 8.150 nan 0.000 0.877 444 G N -1.475 107.352 108.800 0.046 0.000 2.621 444 G HA2 0.435 4.385 3.960 -0.015 0.000 0.271 444 G HA3 0.435 4.385 3.960 -0.015 0.000 0.271 444 G C 0.730 175.665 174.900 0.058 0.000 1.236 444 G CA 0.904 46.051 45.100 0.078 0.000 0.958 444 G HN 0.954 nan 8.290 nan 0.000 0.512 445 T N -0.564 114.026 114.554 0.058 0.000 3.144 445 T HA 0.437 4.778 4.350 -0.015 0.000 0.249 445 T C 1.189 175.955 174.700 0.109 0.000 1.089 445 T CA 0.534 62.663 62.100 0.048 0.000 0.989 445 T CB -0.884 67.972 68.868 -0.020 0.000 0.992 445 T HN 0.796 nan 8.240 nan 0.000 0.540 446 A N 0.979 123.888 122.820 0.147 0.000 2.425 446 A HA 0.356 4.667 4.320 -0.015 0.000 0.242 446 A C 1.554 179.184 177.584 0.077 0.000 1.077 446 A CA -0.200 51.909 52.037 0.119 0.000 0.781 446 A CB 0.209 19.270 19.000 0.102 0.000 1.020 446 A HN 0.525 nan 8.150 nan 0.000 0.494 447 K N 0.874 121.313 120.400 0.066 0.000 2.044 447 K HA -0.206 4.104 4.320 -0.015 0.000 0.210 447 K C 2.185 178.808 176.600 0.040 0.000 1.049 447 K CA 2.286 58.604 56.287 0.051 0.000 0.927 447 K CB -0.218 32.311 32.500 0.048 0.000 0.713 447 K HN 0.881 nan 8.250 nan 0.000 0.443 448 S N -0.356 115.366 115.700 0.036 0.000 2.382 448 S HA -0.158 4.302 4.470 -0.015 0.000 0.228 448 S C 2.140 176.755 174.600 0.025 0.000 1.027 448 S CA 1.615 59.831 58.200 0.027 0.000 0.991 448 S CB -0.451 62.763 63.200 0.023 0.000 0.823 448 S HN 0.360 nan 8.310 nan 0.000 0.469 449 S N 0.793 116.512 115.700 0.033 0.000 2.368 449 S HA -0.029 4.432 4.470 -0.015 0.000 0.224 449 S C 1.839 176.450 174.600 0.019 0.000 1.029 449 S CA 1.198 59.415 58.200 0.029 0.000 0.988 449 S CB -0.637 62.590 63.200 0.045 0.000 0.838 449 S HN 0.420 nan 8.310 nan 0.000 0.462 450 V N 1.420 121.348 119.914 0.023 0.000 2.427 450 V HA -0.108 4.002 4.120 -0.015 0.000 0.248 450 V C 2.647 178.746 176.094 0.008 0.000 1.051 450 V CA 2.201 64.508 62.300 0.012 0.000 1.048 450 V CB -1.228 30.609 31.823 0.022 0.000 0.666 450 V HN 0.549 nan 8.190 nan 0.000 0.456 451 T N -0.643 113.920 114.554 0.015 0.000 2.821 451 T HA -0.179 4.161 4.350 -0.015 0.000 0.267 451 T C 1.967 176.671 174.700 0.006 0.000 1.046 451 T CA 2.015 64.122 62.100 0.013 0.000 1.139 451 T CB -0.311 68.567 68.868 0.017 0.000 0.871 451 T HN 0.510 nan 8.240 nan 0.000 0.454 452 T N 2.165 116.723 114.554 0.006 0.000 2.788 452 T HA -0.097 4.243 4.350 -0.015 0.000 0.268 452 T C 2.150 176.848 174.700 -0.004 0.000 1.044 452 T CA 1.089 63.190 62.100 0.002 0.000 1.139 452 T CB -0.218 68.652 68.868 0.004 0.000 0.867 452 T HN 0.481 nan 8.240 nan 0.000 0.454 453 Q N 0.218 120.013 119.800 -0.008 0.000 2.046 453 Q HA 0.005 4.335 4.340 -0.015 0.000 0.200 453 Q C 2.366 178.353 176.000 -0.020 0.000 0.975 453 Q CA 1.200 56.991 55.803 -0.019 0.000 0.836 453 Q CB -0.348 28.372 28.738 -0.029 0.000 0.896 453 Q HN 0.510 nan 8.270 nan 0.000 0.428 454 I N 0.915 121.476 120.570 -0.016 0.000 2.194 454 I HA -0.310 3.851 4.170 -0.015 0.000 0.246 454 I C 2.002 178.112 176.117 -0.010 0.000 1.093 454 I CA 1.422 62.714 61.300 -0.014 0.000 1.355 454 I CB -0.270 37.726 38.000 -0.006 0.000 1.046 454 I HN 0.253 nan 8.210 nan 0.000 0.413 455 E N 0.328 120.524 120.200 -0.006 0.000 2.072 455 E HA -0.239 4.102 4.350 -0.015 0.000 0.191 455 E C 2.250 178.846 176.600 -0.007 0.000 0.985 455 E CA 0.963 57.361 56.400 -0.004 0.000 0.801 455 E CB -0.092 29.607 29.700 -0.001 0.000 0.750 455 E HN 0.537 nan 8.360 nan 0.000 0.452 456 Q N 0.157 119.951 119.800 -0.010 0.000 2.084 456 Q HA -0.175 4.156 4.340 -0.015 0.000 0.202 456 Q C 2.095 178.086 176.000 -0.015 0.000 0.978 456 Q CA 0.924 56.719 55.803 -0.012 0.000 0.844 456 Q CB -0.001 28.728 28.738 -0.014 0.000 0.898 456 Q HN 0.156 nan 8.270 nan 0.000 0.426 457 L N 0.524 121.736 121.223 -0.019 0.000 2.056 457 L HA -0.151 4.180 4.340 -0.015 0.000 0.207 457 L C 2.189 179.050 176.870 -0.015 0.000 1.078 457 L CA 1.691 56.518 54.840 -0.021 0.000 0.749 457 L CB -0.617 41.424 42.059 -0.030 0.000 0.901 457 L HN 0.105 nan 8.230 nan 0.000 0.433 458 R N -0.714 119.779 120.500 -0.012 0.000 2.105 458 R HA -0.217 4.114 4.340 -0.015 0.000 0.239 458 R C 2.157 178.453 176.300 -0.007 0.000 1.135 458 R CA 1.359 57.454 56.100 -0.007 0.000 0.967 458 R CB -0.185 30.113 30.300 -0.004 0.000 0.861 458 R HN 0.293 nan 8.270 nan 0.000 0.442 459 E N 1.086 121.281 120.200 -0.007 0.000 2.047 459 E HA -0.125 4.216 4.350 -0.015 0.000 0.191 459 E C 1.823 178.418 176.600 -0.007 0.000 0.987 459 E CA 1.081 57.477 56.400 -0.006 0.000 0.799 459 E CB -0.233 29.464 29.700 -0.006 0.000 0.752 459 E HN 0.231 nan 8.360 nan 0.000 0.449 460 L N -0.220 120.997 121.223 -0.009 0.000 2.012 460 L HA -0.188 4.143 4.340 -0.015 0.000 0.210 460 L C 2.625 179.490 176.870 -0.008 0.000 1.073 460 L CA 1.513 56.348 54.840 -0.009 0.000 0.748 460 L CB -0.284 41.769 42.059 -0.011 0.000 0.891 460 L HN 0.329 nan 8.230 nan 0.000 0.431 461 M N -0.800 118.795 119.600 -0.008 0.000 2.117 461 M HA -0.280 4.190 4.480 -0.015 0.000 0.262 461 M C 2.322 178.617 176.300 -0.007 0.000 1.065 461 M CA 1.706 57.002 55.300 -0.006 0.000 1.114 461 M CB -0.367 32.230 32.600 -0.005 0.000 1.361 461 M HN 0.151 nan 8.290 nan 0.000 0.408 462 K N 0.910 121.306 120.400 -0.007 0.000 2.009 462 K HA -0.227 4.083 4.320 -0.015 0.000 0.210 462 K C 2.204 178.798 176.600 -0.010 0.000 1.049 462 K CA 1.481 57.764 56.287 -0.008 0.000 0.929 462 K CB -0.189 32.307 32.500 -0.007 0.000 0.714 462 K HN 0.041 nan 8.250 nan 0.000 0.440 463 K N 1.152 121.547 120.400 -0.009 0.000 2.103 463 K HA -0.211 4.100 4.320 -0.015 0.000 0.207 463 K C 1.736 178.329 176.600 -0.012 0.000 1.048 463 K CA 1.790 58.071 56.287 -0.010 0.000 0.930 463 K CB -0.069 32.426 32.500 -0.008 0.000 0.716 463 K HN 0.398 nan 8.250 nan 0.000 0.444 464 Q N -0.148 119.645 119.800 -0.011 0.000 2.187 464 Q HA -0.009 4.322 4.340 -0.015 0.000 0.199 464 Q C 2.076 178.065 176.000 -0.019 0.000 0.957 464 Q CA 0.659 56.453 55.803 -0.014 0.000 0.857 464 Q CB 0.144 28.876 28.738 -0.009 0.000 0.929 464 Q HN 0.123 nan 8.270 nan 0.000 0.453 465 K N 1.321 121.711 120.400 -0.017 0.000 2.057 465 K HA -0.141 4.169 4.320 -0.015 0.000 0.206 465 K C 1.637 178.223 176.600 -0.024 0.000 1.050 465 K CA 1.247 57.522 56.287 -0.021 0.000 0.935 465 K CB -0.013 32.477 32.500 -0.017 0.000 0.715 465 K HN 0.280 nan 8.250 nan 0.000 0.439 466 E N 0.894 121.082 120.200 -0.020 0.000 2.401 466 E HA -0.131 4.210 4.350 -0.015 0.000 0.199 466 E C -0.164 176.422 176.600 -0.024 0.000 1.023 466 E CA 0.216 56.604 56.400 -0.020 0.000 0.859 466 E CB 0.053 29.744 29.700 -0.016 0.000 0.780 466 E HN 0.260 nan 8.360 nan 0.000 0.523 467 Q N 0.000 119.785 119.800 -0.025 0.000 2.315 467 Q HA 0.000 4.331 4.340 -0.015 0.000 0.214 467 Q CA 0.000 55.785 55.803 -0.030 0.000 1.022 467 Q CB 0.000 28.716 28.738 -0.037 0.000 1.108 467 Q HN 0.000 nan 8.270 nan 0.000 0.481