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 1iok_1_D DATA FIRST_RESID 2 DATA SEQUENCE AAKEVKFNSD ARDRMLKGVN ILADAVKVTL GPKGRNVVID KSFGAPRITK DATA SEQUENCE DGVSVAKEIE LSDKFENMGA QMVREVASRT NDEAGDGTTT ATVLAQAIVR DATA SEQUENCE EGLKAVAAGM NPMDLKRGID VATAKVVEAI KSAARPVNDS SEVAQVGTIS DATA SEQUENCE ANGESFIGQQ IAEAMQRVGN EGVITVEENK GMETEVEVVE GMQFDRGYLS DATA SEQUENCE PYFVTNADKM IAELEDAYIL LHEKKLSSLQ PXXXXXXXXX XXQKPLLIVA DATA SEQUENCE EDVEXXXXXX XXXXXXXXXX XIAAVKAPGF GDRRKAMLQD IAILTGGXXX DATA SEQUENCE XXXXXXXXXX XXIDMLGRAK KVSINKDNTT IVDGAGEKAE IEARVSQIRQ DATA SEQUENCE QIEETTSDYD REKLQERVAK LAGGVAVIRV GGMTEIEVKE RKDRVDDALN DATA SEQUENCE ATRAAVQEGI VVGGGVALVQ GAKVLEGLSG ANSDQDAGIA IIRRALEAPM DATA SEQUENCE RQIAENAGVD GAVVAGKVRE SSDKAFGFNA QTEEYGDMFK FGVIDPAKVV DATA SEQUENCE RTALEDAASV AGLLITTEAM IAEKP 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.586 177.584 0.004 0.000 1.274 2 A CA 0.000 52.038 52.037 0.002 0.000 0.836 2 A CB 0.000 19.001 19.000 0.002 0.000 0.831 3 A N 0.218 123.043 122.820 0.008 0.000 2.624 3 A HA 0.416 4.736 4.320 -0.000 0.000 0.231 3 A C 0.171 177.763 177.584 0.013 0.000 1.034 3 A CA 1.068 53.114 52.037 0.014 0.000 0.754 3 A CB -0.434 18.576 19.000 0.017 0.000 0.953 3 A HN 0.638 nan 8.150 nan 0.000 0.509 4 K N 1.778 122.191 120.400 0.021 0.000 2.426 4 K HA 0.433 4.753 4.320 -0.000 0.000 0.251 4 K C -0.964 175.665 176.600 0.048 0.000 0.941 4 K CA -0.702 55.598 56.287 0.022 0.000 0.808 4 K CB 2.364 34.870 32.500 0.011 0.000 1.265 4 K HN 0.770 nan 8.250 nan 0.000 0.432 5 E N 2.102 122.352 120.200 0.083 0.000 2.113 5 E HA 0.248 4.598 4.350 -0.000 0.000 0.273 5 E C -1.123 175.585 176.600 0.179 0.000 0.924 5 E CA -0.627 55.859 56.400 0.145 0.000 0.764 5 E CB 1.921 31.769 29.700 0.246 0.000 1.104 5 E HN 0.201 nan 8.360 nan 0.000 0.406 6 V N 4.721 124.663 119.914 0.046 0.000 2.347 6 V HA 0.247 4.367 4.120 -0.000 0.000 0.280 6 V C 0.015 175.938 176.094 -0.285 0.000 1.021 6 V CA -0.578 61.649 62.300 -0.122 0.000 0.847 6 V CB 1.345 33.034 31.823 -0.223 0.000 0.990 6 V HN 0.480 nan 8.190 nan 0.000 0.444 7 K N 3.840 124.060 120.400 -0.300 0.000 2.159 7 K HA 0.689 5.009 4.320 -0.000 0.000 0.266 7 K C -1.057 175.272 176.600 -0.452 0.000 0.975 7 K CA -0.165 55.895 56.287 -0.379 0.000 0.865 7 K CB 1.263 33.422 32.500 -0.569 0.000 1.087 7 K HN 0.428 nan 8.250 nan 0.000 0.446 8 F N 1.405 121.329 119.950 -0.043 0.000 2.613 8 F HA 0.341 4.868 4.527 -0.000 0.000 0.342 8 F C 1.222 177.008 175.800 -0.024 0.000 1.066 8 F CA -0.711 57.280 58.000 -0.015 0.000 1.002 8 F CB 0.739 39.732 39.000 -0.011 0.000 1.319 8 F HN 0.663 nan 8.300 nan 0.000 0.495 9 N N 0.372 119.209 118.700 0.228 0.000 1.117 9 N HA -0.378 4.362 4.740 -0.000 0.000 0.114 9 N C 1.727 177.271 175.510 0.057 0.000 0.673 9 N CA 1.909 55.026 53.050 0.112 0.000 0.828 9 N CB -1.098 37.441 38.487 0.087 0.000 1.151 9 N HN 0.725 nan 8.380 nan 0.000 0.657 10 S N -0.638 115.084 115.700 0.036 0.000 2.374 10 S HA -0.222 4.248 4.470 -0.000 0.000 0.227 10 S C 1.631 176.228 174.600 -0.004 0.000 1.037 10 S CA 2.316 60.525 58.200 0.015 0.000 1.024 10 S CB -0.675 62.531 63.200 0.010 0.000 0.861 10 S HN 0.628 nan 8.310 nan 0.000 0.456 11 D N 1.697 122.089 120.400 -0.013 0.000 2.190 11 D HA -0.038 4.602 4.640 -0.000 0.000 0.200 11 D C 1.895 178.134 176.300 -0.101 0.000 0.992 11 D CA 1.475 55.440 54.000 -0.058 0.000 0.854 11 D CB -0.555 40.206 40.800 -0.066 0.000 0.936 11 D HN 0.595 nan 8.370 nan 0.000 0.462 12 A N -0.521 122.257 122.820 -0.070 0.000 2.030 12 A HA 0.067 4.387 4.320 -0.000 0.000 0.215 12 A C 2.229 179.815 177.584 0.004 0.000 1.164 12 A CA 0.400 52.400 52.037 -0.061 0.000 0.697 12 A CB -0.063 18.921 19.000 -0.028 0.000 0.827 12 A HN 0.094 nan 8.150 nan 0.000 0.457 13 R N -0.116 120.388 120.500 0.006 0.000 2.062 13 R HA -0.056 4.284 4.340 -0.000 0.000 0.226 13 R C 1.277 177.585 176.300 0.012 0.000 1.125 13 R CA 1.266 57.376 56.100 0.018 0.000 0.966 13 R CB -0.294 30.017 30.300 0.018 0.000 0.861 13 R HN 0.362 nan 8.270 nan 0.000 0.433 14 D N 0.388 120.788 120.400 -0.000 0.000 2.190 14 D HA -0.161 4.479 4.640 -0.000 0.000 0.200 14 D C 1.868 178.171 176.300 0.005 0.000 0.992 14 D CA 1.213 55.212 54.000 -0.001 0.000 0.854 14 D CB -0.065 40.728 40.800 -0.011 0.000 0.936 14 D HN 0.194 nan 8.370 nan 0.000 0.462 15 R N -0.505 119.998 120.500 0.005 0.000 2.093 15 R HA 0.101 4.441 4.340 -0.000 0.000 0.224 15 R C 2.370 178.706 176.300 0.060 0.000 1.101 15 R CA 0.526 56.646 56.100 0.033 0.000 0.979 15 R CB -0.181 30.140 30.300 0.036 0.000 0.877 15 R HN 0.205 nan 8.270 nan 0.000 0.441 16 M N 0.367 120.003 119.600 0.060 0.000 2.099 16 M HA -0.155 4.325 4.480 -0.000 0.000 0.262 16 M C 2.104 178.424 176.300 0.034 0.000 1.067 16 M CA 1.274 56.606 55.300 0.054 0.000 1.124 16 M CB -0.176 32.454 32.600 0.049 0.000 1.353 16 M HN 0.076 nan 8.290 nan 0.000 0.410 17 L N 0.408 121.646 121.223 0.026 0.000 2.127 17 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 17 L C 2.031 178.911 176.870 0.016 0.000 1.089 17 L CA 1.934 56.785 54.840 0.017 0.000 0.757 17 L CB -0.558 41.509 42.059 0.012 0.000 0.899 17 L HN 0.163 nan 8.230 nan 0.000 0.434 18 K N -1.131 119.281 120.400 0.020 0.000 2.025 18 K HA -0.054 4.266 4.320 -0.000 0.000 0.207 18 K C 1.949 178.561 176.600 0.019 0.000 1.049 18 K CA 1.209 57.507 56.287 0.018 0.000 0.933 18 K CB -0.623 31.890 32.500 0.022 0.000 0.714 18 K HN 0.496 nan 8.250 nan 0.000 0.438 19 G N -0.135 108.681 108.800 0.026 0.000 2.448 19 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.218 19 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.218 19 G C 1.421 176.329 174.900 0.014 0.000 1.135 19 G CA 0.427 45.540 45.100 0.022 0.000 0.784 19 G HN 0.108 nan 8.290 nan 0.000 0.543 20 V N 1.182 121.105 119.914 0.014 0.000 2.346 20 V HA -0.115 4.005 4.120 -0.000 0.000 0.244 20 V C 2.582 178.680 176.094 0.006 0.000 1.037 20 V CA 1.486 63.791 62.300 0.009 0.000 1.029 20 V CB -0.346 31.483 31.823 0.010 0.000 0.663 20 V HN 0.280 nan 8.190 nan 0.000 0.454 21 N N 0.195 118.899 118.700 0.007 0.000 2.205 21 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 21 N C 1.739 177.250 175.510 0.002 0.000 1.015 21 N CA 1.516 54.569 53.050 0.004 0.000 0.862 21 N CB -0.244 38.246 38.487 0.004 0.000 0.986 21 N HN 0.432 nan 8.380 nan 0.000 0.429 22 I N 0.349 120.922 120.570 0.004 0.000 2.202 22 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 22 I C 2.221 178.338 176.117 0.001 0.000 1.091 22 I CA 0.582 61.884 61.300 0.003 0.000 1.368 22 I CB -0.134 37.869 38.000 0.005 0.000 1.058 22 I HN 0.065 nan 8.210 nan 0.000 0.410 23 L N 1.117 122.341 121.223 0.002 0.000 2.046 23 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 23 L C 2.408 179.276 176.870 -0.002 0.000 1.077 23 L CA 2.247 57.087 54.840 -0.000 0.000 0.747 23 L CB -0.730 41.330 42.059 0.001 0.000 0.896 23 L HN 0.172 nan 8.230 nan 0.000 0.432 24 A N -1.213 121.606 122.820 -0.001 0.000 1.970 24 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 24 A C 1.907 179.488 177.584 -0.005 0.000 1.170 24 A CA 1.408 53.443 52.037 -0.003 0.000 0.645 24 A CB -0.613 18.386 19.000 -0.002 0.000 0.816 24 A HN 0.515 nan 8.150 nan 0.000 0.447 25 D N -0.030 120.367 120.400 -0.004 0.000 2.277 25 D HA 0.084 4.724 4.640 -0.000 0.000 0.208 25 D C 2.030 178.326 176.300 -0.007 0.000 0.962 25 D CA 1.188 55.184 54.000 -0.006 0.000 0.865 25 D CB -0.099 40.698 40.800 -0.005 0.000 0.939 25 D HN 0.427 nan 8.370 nan 0.000 0.510 26 A N 0.154 122.970 122.820 -0.006 0.000 1.935 26 A HA -0.005 4.314 4.320 -0.000 0.000 0.214 26 A C 2.366 179.945 177.584 -0.008 0.000 1.178 26 A CA 0.521 52.554 52.037 -0.007 0.000 0.640 26 A CB -0.305 18.691 19.000 -0.007 0.000 0.825 26 A HN 0.112 nan 8.150 nan 0.000 0.447 27 V N 1.232 121.142 119.914 -0.008 0.000 2.407 27 V HA -0.159 3.961 4.120 -0.000 0.000 0.245 27 V C 2.541 178.629 176.094 -0.010 0.000 1.041 27 V CA 1.978 64.273 62.300 -0.008 0.000 1.040 27 V CB -0.423 31.396 31.823 -0.007 0.000 0.671 27 V HN 0.756 nan 8.190 nan 0.000 0.455 28 K N 1.424 121.818 120.400 -0.010 0.000 2.442 28 K HA -0.101 4.219 4.320 -0.000 0.000 0.198 28 K C 1.750 178.342 176.600 -0.013 0.000 1.042 28 K CA 1.811 58.091 56.287 -0.011 0.000 0.958 28 K CB -0.351 32.142 32.500 -0.012 0.000 0.766 28 K HN 0.514 nan 8.250 nan 0.000 0.474 29 V N -0.228 119.679 119.914 -0.012 0.000 2.970 29 V HA -0.053 4.067 4.120 -0.000 0.000 0.260 29 V C 1.531 177.617 176.094 -0.013 0.000 1.100 29 V CA 1.409 63.702 62.300 -0.012 0.000 1.122 29 V CB -1.105 30.711 31.823 -0.011 0.000 0.721 29 V HN 0.445 nan 8.190 nan 0.000 0.483 30 T N -0.706 113.840 114.554 -0.013 0.000 3.218 30 T HA 0.610 4.960 4.350 -0.000 0.000 0.236 30 T C -0.587 174.105 174.700 -0.014 0.000 1.005 30 T CA -0.318 61.774 62.100 -0.013 0.000 1.055 30 T CB -0.040 68.821 68.868 -0.012 0.000 1.136 30 T HN 0.271 nan 8.240 nan 0.000 0.577 31 L N 1.582 122.795 121.223 -0.015 0.000 2.381 31 L HA 0.813 5.153 4.340 -0.000 0.000 0.274 31 L C 0.391 177.250 176.870 -0.019 0.000 0.988 31 L CA 0.916 55.746 54.840 -0.017 0.000 0.824 31 L CB 1.251 43.300 42.059 -0.018 0.000 1.263 31 L HN 0.782 nan 8.230 nan 0.000 0.410 32 G N 4.642 113.428 108.800 -0.022 0.000 2.685 32 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.387 32 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.387 32 G C -2.225 172.658 174.900 -0.029 0.000 1.324 32 G CA -0.252 44.832 45.100 -0.027 0.000 0.878 32 G HN 0.550 nan 8.290 nan 0.000 0.527 33 P HA 0.113 nan 4.420 nan 0.000 0.229 33 P C 0.670 177.952 177.300 -0.030 0.000 1.160 33 P CA 1.037 64.113 63.100 -0.040 0.000 0.777 33 P CB 0.168 31.831 31.700 -0.061 0.000 0.814 34 K N 0.639 121.025 120.400 -0.023 0.000 2.832 34 K HA 0.330 4.650 4.320 -0.000 0.000 0.211 34 K C 0.873 177.465 176.600 -0.014 0.000 1.112 34 K CA -0.381 55.896 56.287 -0.016 0.000 1.108 34 K CB 0.275 32.769 32.500 -0.010 0.000 0.899 34 K HN 0.024 nan 8.250 nan 0.000 0.464 35 G N 0.994 109.784 108.800 -0.016 0.000 2.554 35 G HA2 0.205 4.165 3.960 -0.000 0.000 0.238 35 G HA3 0.205 4.165 3.960 -0.000 0.000 0.238 35 G C -0.158 174.734 174.900 -0.013 0.000 1.259 35 G CA -0.273 44.819 45.100 -0.014 0.000 0.843 35 G HN 0.132 nan 8.290 nan 0.000 0.582 36 R N 0.073 120.565 120.500 -0.012 0.000 2.643 36 R HA 0.312 4.652 4.340 -0.000 0.000 0.272 36 R C 0.615 176.907 176.300 -0.012 0.000 0.995 36 R CA -0.727 55.366 56.100 -0.012 0.000 1.032 36 R CB 0.740 31.033 30.300 -0.011 0.000 1.126 36 R HN 0.617 nan 8.270 nan 0.000 0.505 37 N N -0.251 118.442 118.700 -0.012 0.000 2.445 37 N HA 0.289 5.029 4.740 -0.000 0.000 0.264 37 N C -0.913 174.589 175.510 -0.014 0.000 1.227 37 N CA -0.280 52.762 53.050 -0.013 0.000 0.963 37 N CB 1.248 39.727 38.487 -0.013 0.000 1.188 37 N HN 0.039 nan 8.380 nan 0.000 0.491 38 V N 1.651 121.556 119.914 -0.015 0.000 2.447 38 V HA 0.155 4.275 4.120 -0.000 0.000 0.292 38 V C -0.098 175.985 176.094 -0.020 0.000 1.021 38 V CA -0.783 61.508 62.300 -0.016 0.000 0.850 38 V CB 1.753 33.567 31.823 -0.015 0.000 1.005 38 V HN 0.330 nan 8.190 nan 0.000 0.426 39 V N 6.752 126.654 119.914 -0.021 0.000 2.488 39 V HA 0.410 4.530 4.120 -0.000 0.000 0.277 39 V C 0.030 176.106 176.094 -0.031 0.000 1.046 39 V CA -0.040 62.245 62.300 -0.026 0.000 0.986 39 V CB 1.254 33.062 31.823 -0.024 0.000 0.989 39 V HN 0.655 nan 8.190 nan 0.000 0.475 40 I N 3.483 124.029 120.570 -0.040 0.000 2.382 40 I HA 0.291 4.461 4.170 -0.000 0.000 0.286 40 I C -0.154 175.923 176.117 -0.067 0.000 1.002 40 I CA -0.615 60.657 61.300 -0.047 0.000 1.135 40 I CB 1.695 39.667 38.000 -0.047 0.000 1.288 40 I HN 0.526 nan 8.210 nan 0.000 0.448 41 D N 6.990 127.353 120.400 -0.063 0.000 2.472 41 D HA -0.005 4.635 4.640 -0.000 0.000 0.248 41 D C -0.284 175.940 176.300 -0.126 0.000 1.174 41 D CA 0.617 54.569 54.000 -0.080 0.000 0.883 41 D CB 0.754 41.520 40.800 -0.056 0.000 1.149 41 D HN 0.230 nan 8.370 nan 0.000 0.488 42 K N 2.684 122.970 120.400 -0.190 0.000 2.213 42 K HA 0.162 4.482 4.320 -0.000 0.000 0.270 42 K C 0.711 177.084 176.600 -0.380 0.000 1.002 42 K CA -0.420 55.649 56.287 -0.364 0.000 0.868 42 K CB 1.344 33.571 32.500 -0.455 0.000 1.093 42 K HN 0.345 nan 8.250 nan 0.000 0.454 43 S N 2.703 118.174 115.700 -0.381 0.000 2.528 43 S HA -0.100 4.370 4.470 -0.000 0.000 0.244 43 S C -0.066 174.594 174.600 0.101 0.000 0.982 43 S CA 0.864 59.024 58.200 -0.066 0.000 0.953 43 S CB -0.435 62.872 63.200 0.179 0.000 0.754 43 S HN 0.503 nan 8.310 nan 0.000 0.529 44 F N -2.027 117.923 119.950 -0.000 0.000 2.689 44 F HA 0.675 5.202 4.527 -0.000 0.000 0.332 44 F C 0.285 176.084 175.800 -0.001 0.000 1.209 44 F CA -0.591 57.409 58.000 -0.001 0.000 1.028 44 F CB 0.496 39.495 39.000 -0.001 0.000 1.291 44 F HN 0.077 nan 8.300 nan 0.000 0.500 45 G N 1.340 110.188 108.800 0.080 0.000 2.475 45 G HA2 0.349 4.308 3.960 -0.000 0.000 0.223 45 G HA3 0.349 4.308 3.960 -0.000 0.000 0.223 45 G C -0.662 174.224 174.900 -0.024 0.000 1.201 45 G CA -0.144 44.978 45.100 0.036 0.000 0.962 45 G HN 1.670 nan 8.290 nan 0.000 0.586 46 A N 1.751 124.552 122.820 -0.032 0.000 2.279 46 A HA 0.845 5.165 4.320 -0.000 0.000 0.303 46 A C -1.467 176.071 177.584 -0.076 0.000 1.108 46 A CA -0.347 51.665 52.037 -0.042 0.000 0.830 46 A CB 0.462 19.448 19.000 -0.025 0.000 1.106 46 A HN 0.865 nan 8.150 nan 0.000 0.493 47 P HA 0.164 nan 4.420 nan 0.000 0.272 47 P C -0.698 176.560 177.300 -0.071 0.000 1.230 47 P CA -0.309 62.743 63.100 -0.079 0.000 0.788 47 P CB 0.556 32.222 31.700 -0.057 0.000 0.949 48 R N 2.278 122.731 120.500 -0.078 0.000 2.234 48 R HA 0.383 4.723 4.340 -0.000 0.000 0.324 48 R C -0.176 176.099 176.300 -0.042 0.000 1.054 48 R CA -0.463 55.601 56.100 -0.060 0.000 0.912 48 R CB -0.063 30.196 30.300 -0.068 0.000 1.030 48 R HN 0.473 nan 8.270 nan 0.000 0.455 49 I N 3.913 124.464 120.570 -0.032 0.000 2.304 49 I HA 0.186 4.356 4.170 -0.000 0.000 0.291 49 I C 0.284 176.389 176.117 -0.021 0.000 1.018 49 I CA -0.164 61.121 61.300 -0.024 0.000 1.260 49 I CB 1.702 39.690 38.000 -0.020 0.000 1.390 49 I HN 0.597 nan 8.210 nan 0.000 0.475 50 T N 5.204 119.747 114.554 -0.019 0.000 2.883 50 T HA 0.401 4.751 4.350 -0.000 0.000 0.296 50 T C 0.255 174.947 174.700 -0.014 0.000 1.117 50 T CA -0.468 61.623 62.100 -0.016 0.000 1.006 50 T CB 2.091 70.950 68.868 -0.016 0.000 1.191 50 T HN 0.659 nan 8.240 nan 0.000 0.508 51 K N 0.617 121.010 120.400 -0.012 0.000 2.481 51 K HA 0.139 4.459 4.320 -0.000 0.000 0.210 51 K C -0.487 176.107 176.600 -0.011 0.000 1.161 51 K CA -0.211 56.069 56.287 -0.012 0.000 1.023 51 K CB 0.570 33.063 32.500 -0.012 0.000 0.971 51 K HN 0.529 nan 8.250 nan 0.000 0.577 52 D N 1.020 121.414 120.400 -0.010 0.000 2.348 52 D HA 0.030 4.670 4.640 -0.000 0.000 0.259 52 D C 1.094 177.389 176.300 -0.008 0.000 1.296 52 D CA 0.111 54.106 54.000 -0.008 0.000 0.931 52 D CB 0.920 41.716 40.800 -0.006 0.000 1.067 52 D HN 0.256 nan 8.370 nan 0.000 0.503 53 G N 2.589 111.384 108.800 -0.008 0.000 2.564 53 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.216 53 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.216 53 G C 1.354 176.250 174.900 -0.006 0.000 1.124 53 G CA 0.426 45.521 45.100 -0.008 0.000 0.764 53 G HN 0.486 nan 8.290 nan 0.000 0.550 54 V N 0.791 120.702 119.914 -0.004 0.000 2.725 54 V HA -0.078 4.042 4.120 -0.000 0.000 0.247 54 V C 2.800 178.892 176.094 -0.002 0.000 1.058 54 V CA 1.783 64.081 62.300 -0.002 0.000 1.080 54 V CB 0.193 32.016 31.823 -0.000 0.000 0.713 54 V HN 0.417 nan 8.190 nan 0.000 0.465 55 S N -0.033 115.665 115.700 -0.004 0.000 2.436 55 S HA -0.071 4.399 4.470 -0.000 0.000 0.228 55 S C 1.917 176.513 174.600 -0.008 0.000 1.014 55 S CA 0.893 59.090 58.200 -0.005 0.000 0.950 55 S CB 0.031 63.227 63.200 -0.007 0.000 0.784 55 S HN 0.352 nan 8.310 nan 0.000 0.504 56 V N 2.393 122.302 119.914 -0.008 0.000 2.283 56 V HA -0.089 4.031 4.120 -0.000 0.000 0.243 56 V C 2.902 178.992 176.094 -0.007 0.000 1.039 56 V CA 1.563 63.858 62.300 -0.009 0.000 1.016 56 V CB -1.344 30.473 31.823 -0.010 0.000 0.650 56 V HN 0.554 nan 8.190 nan 0.000 0.449 57 A N 0.027 122.843 122.820 -0.005 0.000 1.948 57 A HA -0.296 4.024 4.320 -0.000 0.000 0.220 57 A C 2.246 179.829 177.584 -0.002 0.000 1.177 57 A CA 2.247 54.282 52.037 -0.003 0.000 0.636 57 A CB -0.480 18.519 19.000 -0.002 0.000 0.815 57 A HN 0.597 nan 8.150 nan 0.000 0.449 58 K N -0.624 119.775 120.400 -0.002 0.000 2.097 58 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 58 K C 1.603 178.203 176.600 -0.001 0.000 1.050 58 K CA 1.144 57.430 56.287 -0.000 0.000 0.938 58 K CB -0.107 32.394 32.500 0.002 0.000 0.718 58 K HN 0.382 nan 8.250 nan 0.000 0.442 59 E N 0.701 120.898 120.200 -0.004 0.000 2.347 59 E HA -0.057 4.293 4.350 -0.000 0.000 0.196 59 E C 0.531 177.128 176.600 -0.005 0.000 1.008 59 E CA 0.486 56.882 56.400 -0.007 0.000 0.852 59 E CB 0.038 29.730 29.700 -0.013 0.000 0.783 59 E HN 0.197 nan 8.360 nan 0.000 0.505 60 I N 1.919 122.487 120.570 -0.004 0.000 2.436 60 I HA 0.098 4.268 4.170 -0.000 0.000 0.289 60 I C 0.354 176.470 176.117 -0.002 0.000 1.083 60 I CA 0.228 61.526 61.300 -0.003 0.000 1.372 60 I CB 0.043 38.041 38.000 -0.003 0.000 1.408 60 I HN -0.055 nan 8.210 nan 0.000 0.516 61 E N 7.472 127.671 120.200 -0.002 0.000 2.542 61 E HA 0.327 4.677 4.350 -0.000 0.000 0.298 61 E C -1.233 175.367 176.600 -0.000 0.000 0.980 61 E CA -0.457 55.942 56.400 -0.002 0.000 0.792 61 E CB 1.103 30.803 29.700 -0.001 0.000 1.463 61 E HN 0.464 nan 8.360 nan 0.000 0.389 62 L N 2.209 123.433 121.223 0.001 0.000 2.452 62 L HA 0.165 4.504 4.340 -0.000 0.000 0.267 62 L C 1.901 178.774 176.870 0.005 0.000 1.188 62 L CA -0.011 54.832 54.840 0.006 0.000 0.821 62 L CB 0.990 43.056 42.059 0.011 0.000 1.102 62 L HN 0.586 nan 8.230 nan 0.000 0.470 63 S N -0.265 115.441 115.700 0.010 0.000 2.377 63 S HA -0.133 4.337 4.470 -0.000 0.000 0.223 63 S C 0.765 175.375 174.600 0.015 0.000 1.030 63 S CA 0.299 58.504 58.200 0.010 0.000 0.970 63 S CB -0.153 63.054 63.200 0.013 0.000 0.830 63 S HN 0.785 nan 8.310 nan 0.000 0.473 64 D N 2.116 122.536 120.400 0.032 0.000 2.363 64 D HA 0.055 4.695 4.640 -0.000 0.000 0.263 64 D C 0.753 177.082 176.300 0.048 0.000 1.258 64 D CA 0.007 54.045 54.000 0.063 0.000 0.907 64 D CB 0.703 41.556 40.800 0.090 0.000 1.107 64 D HN 0.014 nan 8.370 nan 0.000 0.495 65 K N 3.555 123.954 120.400 -0.002 0.000 2.097 65 K HA -0.236 4.084 4.320 -0.000 0.000 0.214 65 K C 1.842 178.298 176.600 -0.239 0.000 1.052 65 K CA 1.502 57.694 56.287 -0.157 0.000 0.932 65 K CB -0.588 31.737 32.500 -0.291 0.000 0.716 65 K HN 0.524 nan 8.250 nan 0.000 0.455 66 F N 1.059 120.998 119.950 -0.019 0.000 2.098 66 F HA -0.076 4.451 4.527 -0.000 0.000 0.294 66 F C 2.546 178.336 175.800 -0.016 0.000 1.107 66 F CA 1.103 59.090 58.000 -0.022 0.000 1.234 66 F CB -0.511 38.473 39.000 -0.026 0.000 1.002 66 F HN 0.122 nan 8.300 nan 0.000 0.472 67 E N 0.168 120.471 120.200 0.171 0.000 2.130 67 E HA -0.274 4.076 4.350 -0.000 0.000 0.196 67 E C 2.041 178.667 176.600 0.044 0.000 0.998 67 E CA 1.218 57.672 56.400 0.089 0.000 0.806 67 E CB -0.362 29.378 29.700 0.068 0.000 0.738 67 E HN 0.379 nan 8.360 nan 0.000 0.459 68 N N 0.067 118.779 118.700 0.020 0.000 2.244 68 N HA -0.151 4.589 4.740 -0.000 0.000 0.183 68 N C 1.850 177.350 175.510 -0.018 0.000 1.016 68 N CA 0.750 53.797 53.050 -0.006 0.000 0.866 68 N CB 0.032 38.505 38.487 -0.024 0.000 0.980 68 N HN 0.175 nan 8.380 nan 0.000 0.430 69 M N 0.094 119.675 119.600 -0.031 0.000 2.132 69 M HA -0.056 4.424 4.480 -0.000 0.000 0.263 69 M C 2.181 178.478 176.300 -0.005 0.000 1.065 69 M CA 1.500 56.778 55.300 -0.036 0.000 1.122 69 M CB -0.296 32.265 32.600 -0.065 0.000 1.365 69 M HN 0.177 nan 8.290 nan 0.000 0.411 70 G N -0.394 108.416 108.800 0.017 0.000 2.446 70 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 70 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 70 G C 1.533 176.439 174.900 0.011 0.000 1.168 70 G CA 1.029 46.141 45.100 0.021 0.000 0.771 70 G HN 0.557 nan 8.290 nan 0.000 0.551 71 A N -0.291 122.534 122.820 0.008 0.000 1.873 71 A HA -0.039 4.281 4.320 -0.000 0.000 0.215 71 A C 2.394 179.978 177.584 -0.001 0.000 1.186 71 A CA 2.112 54.151 52.037 0.004 0.000 0.616 71 A CB -0.496 18.507 19.000 0.004 0.000 0.823 71 A HN 0.285 nan 8.150 nan 0.000 0.442 72 Q N -0.652 119.145 119.800 -0.005 0.000 2.152 72 Q HA -0.177 4.163 4.340 -0.000 0.000 0.206 72 Q C 2.075 178.071 176.000 -0.006 0.000 0.985 72 Q CA 1.817 57.615 55.803 -0.008 0.000 0.863 72 Q CB -0.510 28.219 28.738 -0.016 0.000 0.904 72 Q HN 0.766 nan 8.270 nan 0.000 0.422 73 M N -1.299 118.298 119.600 -0.005 0.000 2.101 73 M HA -0.181 4.299 4.480 -0.000 0.000 0.259 73 M C 2.108 178.408 176.300 -0.000 0.000 1.083 73 M CA 1.312 56.610 55.300 -0.003 0.000 1.114 73 M CB -0.478 32.122 32.600 -0.000 0.000 1.281 73 M HN 0.003 nan 8.290 nan 0.000 0.422 74 V N 0.799 120.714 119.914 0.002 0.000 2.250 74 V HA -0.364 3.756 4.120 -0.000 0.000 0.253 74 V C 2.359 178.454 176.094 0.001 0.000 1.065 74 V CA 2.561 64.863 62.300 0.002 0.000 1.039 74 V CB -1.011 30.814 31.823 0.003 0.000 0.647 74 V HN 0.547 nan 8.190 nan 0.000 0.446 75 R N 0.965 121.466 120.500 0.000 0.000 2.159 75 R HA -0.229 4.111 4.340 -0.000 0.000 0.237 75 R C 2.019 178.319 176.300 -0.000 0.000 1.131 75 R CA 2.358 58.458 56.100 -0.000 0.000 0.982 75 R CB -0.517 29.782 30.300 -0.001 0.000 0.868 75 R HN 0.683 nan 8.270 nan 0.000 0.453 76 E N -0.101 120.098 120.200 -0.001 0.000 2.028 76 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 76 E C 1.811 178.411 176.600 0.000 0.000 0.984 76 E CA 1.362 57.761 56.400 -0.000 0.000 0.800 76 E CB -0.216 29.483 29.700 -0.001 0.000 0.758 76 E HN 0.147 nan 8.360 nan 0.000 0.448 77 V N 1.212 121.126 119.914 0.000 0.000 2.220 77 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 77 V C 2.428 178.523 176.094 0.001 0.000 1.049 77 V CA 2.105 64.405 62.300 0.001 0.000 1.003 77 V CB -0.886 30.938 31.823 0.001 0.000 0.634 77 V HN 0.549 nan 8.190 nan 0.000 0.444 78 A N -0.176 122.644 122.820 0.001 0.000 2.139 78 A HA -0.242 4.078 4.320 -0.000 0.000 0.221 78 A C 2.460 180.044 177.584 0.001 0.000 1.159 78 A CA 2.271 54.308 52.037 0.000 0.000 0.662 78 A CB -0.660 18.340 19.000 -0.000 0.000 0.796 78 A HN 0.729 nan 8.150 nan 0.000 0.463 79 S N -0.792 114.908 115.700 0.001 0.000 2.470 79 S HA -0.046 4.424 4.470 -0.000 0.000 0.225 79 S C 1.855 176.457 174.600 0.002 0.000 1.006 79 S CA 0.782 58.983 58.200 0.002 0.000 0.934 79 S CB -0.243 62.958 63.200 0.003 0.000 0.778 79 S HN 0.589 nan 8.310 nan 0.000 0.517 80 R N 0.682 121.183 120.500 0.001 0.000 2.193 80 R HA 0.120 4.460 4.340 -0.000 0.000 0.213 80 R C 1.881 178.182 176.300 0.001 0.000 1.055 80 R CA 1.422 57.523 56.100 0.001 0.000 0.995 80 R CB -0.624 29.676 30.300 0.000 0.000 0.893 80 R HN 0.426 nan 8.270 nan 0.000 0.459 81 T N 0.256 114.811 114.554 0.001 0.000 3.098 81 T HA -0.059 4.290 4.350 -0.000 0.000 0.266 81 T C 0.956 175.657 174.700 0.002 0.000 1.145 81 T CA 0.922 63.023 62.100 0.002 0.000 1.092 81 T CB -0.197 68.671 68.868 0.001 0.000 0.908 81 T HN 0.161 nan 8.240 nan 0.000 0.526 82 N N 1.148 119.849 118.700 0.002 0.000 2.313 82 N HA 0.055 4.795 4.740 -0.000 0.000 0.207 82 N C 1.121 176.633 175.510 0.004 0.000 1.141 82 N CA -0.022 53.030 53.050 0.003 0.000 0.830 82 N CB 0.058 38.547 38.487 0.004 0.000 1.008 82 N HN 0.353 nan 8.380 nan 0.000 0.481 83 D N 0.232 120.634 120.400 0.003 0.000 2.219 83 D HA -0.137 4.503 4.640 -0.000 0.000 0.205 83 D C 0.948 177.250 176.300 0.003 0.000 0.970 83 D CA 1.145 55.146 54.000 0.002 0.000 0.851 83 D CB 0.220 41.020 40.800 0.000 0.000 0.943 83 D HN 0.331 nan 8.370 nan 0.000 0.488 84 E N 0.075 120.277 120.200 0.004 0.000 2.501 84 E HA 0.268 4.618 4.350 -0.000 0.000 0.200 84 E C 0.216 176.819 176.600 0.005 0.000 1.016 84 E CA 0.168 56.571 56.400 0.004 0.000 0.921 84 E CB -0.223 29.480 29.700 0.005 0.000 1.034 84 E HN 0.258 nan 8.360 nan 0.000 0.468 85 A N 0.368 123.191 122.820 0.005 0.000 1.658 85 A HA 0.077 4.397 4.320 -0.000 0.000 0.220 85 A C 0.500 178.086 177.584 0.004 0.000 1.266 85 A CA 0.951 52.992 52.037 0.005 0.000 0.697 85 A CB -1.482 17.522 19.000 0.007 0.000 1.180 85 A HN 0.723 nan 8.150 nan 0.000 0.226 86 G N 0.565 109.366 108.800 0.002 0.000 2.548 86 G HA2 0.552 4.512 3.960 -0.000 0.000 0.301 86 G HA3 0.552 4.512 3.960 -0.000 0.000 0.301 86 G C -0.329 174.570 174.900 -0.002 0.000 1.349 86 G CA 0.138 45.238 45.100 0.000 0.000 0.792 86 G HN 0.340 nan 8.290 nan 0.000 0.481 87 D N -0.086 120.311 120.400 -0.005 0.000 2.400 87 D HA 0.136 4.775 4.640 -0.000 0.000 0.242 87 D C 2.125 178.421 176.300 -0.007 0.000 1.077 87 D CA 1.272 55.267 54.000 -0.008 0.000 0.943 87 D CB 0.047 40.840 40.800 -0.012 0.000 0.882 87 D HN 0.478 nan 8.370 nan 0.000 0.529 88 G N -0.471 108.327 108.800 -0.004 0.000 2.421 88 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.216 88 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.216 88 G C 1.749 176.647 174.900 -0.003 0.000 1.171 88 G CA 0.968 46.066 45.100 -0.003 0.000 0.775 88 G HN 0.220 nan 8.290 nan 0.000 0.543 89 T N 1.080 115.633 114.554 -0.002 0.000 2.607 89 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 89 T C 2.646 177.344 174.700 -0.004 0.000 1.049 89 T CA 2.098 64.196 62.100 -0.002 0.000 1.162 89 T CB -0.662 68.206 68.868 -0.001 0.000 0.863 89 T HN 0.330 nan 8.240 nan 0.000 0.424 90 T N 1.424 115.975 114.554 -0.005 0.000 2.833 90 T HA -0.093 4.257 4.350 -0.000 0.000 0.269 90 T C 2.192 176.887 174.700 -0.008 0.000 1.054 90 T CA 1.588 63.684 62.100 -0.007 0.000 1.135 90 T CB -0.530 68.333 68.868 -0.009 0.000 0.869 90 T HN 0.427 nan 8.240 nan 0.000 0.466 91 T N 1.750 116.299 114.554 -0.008 0.000 2.896 91 T HA 0.139 4.489 4.350 -0.000 0.000 0.263 91 T C 2.478 177.174 174.700 -0.006 0.000 1.050 91 T CA 0.858 62.953 62.100 -0.009 0.000 1.140 91 T CB -0.462 68.400 68.868 -0.010 0.000 0.877 91 T HN 0.408 nan 8.240 nan 0.000 0.457 92 A N 1.617 124.434 122.820 -0.004 0.000 1.908 92 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 92 A C 2.525 180.107 177.584 -0.002 0.000 1.181 92 A CA 2.184 54.219 52.037 -0.002 0.000 0.627 92 A CB -1.329 17.671 19.000 -0.001 0.000 0.818 92 A HN 0.464 nan 8.150 nan 0.000 0.445 93 T N -0.327 114.226 114.554 -0.003 0.000 2.643 93 T HA -0.119 4.231 4.350 -0.000 0.000 0.264 93 T C 1.883 176.581 174.700 -0.004 0.000 1.045 93 T CA 1.654 63.752 62.100 -0.003 0.000 1.155 93 T CB -0.565 68.301 68.868 -0.003 0.000 0.863 93 T HN 0.148 nan 8.240 nan 0.000 0.420 94 V N 1.483 121.393 119.914 -0.006 0.000 2.469 94 V HA -0.135 3.985 4.120 -0.000 0.000 0.251 94 V C 2.426 178.516 176.094 -0.006 0.000 1.064 94 V CA 1.413 63.708 62.300 -0.007 0.000 1.066 94 V CB -0.712 31.105 31.823 -0.010 0.000 0.667 94 V HN 0.398 nan 8.190 nan 0.000 0.461 95 L N -0.330 120.890 121.223 -0.005 0.000 2.023 95 L HA -0.079 4.261 4.340 -0.000 0.000 0.205 95 L C 2.775 179.644 176.870 -0.001 0.000 1.073 95 L CA 1.449 56.287 54.840 -0.003 0.000 0.745 95 L CB -0.794 41.263 42.059 -0.002 0.000 0.900 95 L HN 0.334 nan 8.230 nan 0.000 0.435 96 A N -0.542 122.278 122.820 -0.000 0.000 1.903 96 A HA -0.341 3.979 4.320 -0.000 0.000 0.219 96 A C 2.231 179.816 177.584 0.002 0.000 1.191 96 A CA 2.207 54.245 52.037 0.001 0.000 0.638 96 A CB -0.804 18.198 19.000 0.002 0.000 0.823 96 A HN 0.531 nan 8.150 nan 0.000 0.451 97 Q N -0.705 119.095 119.800 0.001 0.000 2.096 97 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 97 Q C 2.234 178.234 176.000 0.000 0.000 0.982 97 Q CA 1.802 57.605 55.803 0.001 0.000 0.850 97 Q CB -0.322 28.415 28.738 -0.001 0.000 0.901 97 Q HN 0.646 nan 8.270 nan 0.000 0.422 98 A N 0.638 123.457 122.820 -0.001 0.000 1.855 98 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 98 A C 1.995 179.579 177.584 0.000 0.000 1.191 98 A CA 1.254 53.290 52.037 -0.002 0.000 0.613 98 A CB -0.625 18.373 19.000 -0.003 0.000 0.829 98 A HN 0.425 nan 8.150 nan 0.000 0.442 99 I N -0.400 120.171 120.570 0.002 0.000 2.142 99 I HA -0.230 3.940 4.170 -0.000 0.000 0.240 99 I C 2.393 178.513 176.117 0.004 0.000 1.078 99 I CA 1.293 62.594 61.300 0.003 0.000 1.343 99 I CB -0.457 37.545 38.000 0.004 0.000 1.046 99 I HN 0.151 nan 8.210 nan 0.000 0.405 100 V N 0.849 120.766 119.914 0.005 0.000 2.287 100 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 100 V C 2.655 178.753 176.094 0.006 0.000 1.053 100 V CA 2.154 64.458 62.300 0.007 0.000 1.027 100 V CB -0.850 30.977 31.823 0.008 0.000 0.646 100 V HN 0.429 nan 8.190 nan 0.000 0.447 101 R N -0.176 120.326 120.500 0.004 0.000 2.113 101 R HA -0.227 4.113 4.340 -0.000 0.000 0.244 101 R C 2.303 178.605 176.300 0.003 0.000 1.142 101 R CA 2.065 58.167 56.100 0.004 0.000 0.953 101 R CB -0.183 30.118 30.300 0.002 0.000 0.860 101 R HN 0.512 nan 8.270 nan 0.000 0.438 102 E N -0.768 119.434 120.200 0.003 0.000 2.076 102 E HA -0.053 4.297 4.350 -0.000 0.000 0.190 102 E C 1.898 178.501 176.600 0.004 0.000 0.979 102 E CA 1.121 57.523 56.400 0.003 0.000 0.807 102 E CB -0.500 29.201 29.700 0.003 0.000 0.761 102 E HN 0.565 nan 8.360 nan 0.000 0.454 103 G N 1.918 110.721 108.800 0.006 0.000 2.480 103 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 103 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 103 G C 1.740 176.645 174.900 0.008 0.000 1.200 103 G CA 0.966 46.070 45.100 0.007 0.000 0.782 103 G HN 0.193 nan 8.290 nan 0.000 0.554 104 L N 0.053 121.281 121.223 0.008 0.000 2.079 104 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 104 L C 2.913 179.787 176.870 0.007 0.000 1.081 104 L CA 1.347 56.193 54.840 0.009 0.000 0.752 104 L CB -0.459 41.606 42.059 0.010 0.000 0.896 104 L HN 0.167 nan 8.230 nan 0.000 0.433 105 K N 0.251 120.655 120.400 0.005 0.000 2.044 105 K HA -0.237 4.083 4.320 -0.000 0.000 0.210 105 K C 2.223 178.826 176.600 0.004 0.000 1.049 105 K CA 1.739 58.029 56.287 0.004 0.000 0.927 105 K CB -0.221 32.281 32.500 0.003 0.000 0.713 105 K HN 0.337 nan 8.250 nan 0.000 0.443 106 A N 0.821 123.644 122.820 0.005 0.000 1.845 106 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 106 A C 2.330 179.917 177.584 0.006 0.000 1.195 106 A CA 1.652 53.692 52.037 0.005 0.000 0.616 106 A CB -0.880 18.123 19.000 0.005 0.000 0.832 106 A HN 0.117 nan 8.150 nan 0.000 0.443 107 V N 0.084 120.003 119.914 0.007 0.000 2.277 107 V HA -0.382 3.738 4.120 -0.000 0.000 0.253 107 V C 3.072 179.171 176.094 0.008 0.000 1.067 107 V CA 2.388 64.693 62.300 0.009 0.000 1.047 107 V CB -1.319 30.511 31.823 0.011 0.000 0.649 107 V HN 0.665 nan 8.190 nan 0.000 0.447 108 A N -0.278 122.547 122.820 0.007 0.000 1.917 108 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 108 A C 2.248 179.834 177.584 0.004 0.000 1.182 108 A CA 2.158 54.198 52.037 0.006 0.000 0.633 108 A CB -0.754 18.249 19.000 0.005 0.000 0.819 108 A HN 0.719 nan 8.150 nan 0.000 0.448 109 A N -2.206 120.617 122.820 0.004 0.000 2.239 109 A HA 0.385 4.705 4.320 -0.000 0.000 0.209 109 A C 1.872 179.457 177.584 0.003 0.000 1.171 109 A CA 1.315 53.354 52.037 0.003 0.000 0.768 109 A CB -0.938 18.064 19.000 0.003 0.000 0.790 109 A HN 1.919 nan 8.150 nan 0.000 0.478 110 G N -1.919 106.883 108.800 0.004 0.000 2.259 110 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 110 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 110 G C 0.337 175.239 174.900 0.005 0.000 1.001 110 G CA 0.072 45.175 45.100 0.004 0.000 0.627 110 G HN 0.366 nan 8.290 nan 0.000 0.501 111 M N 1.532 121.134 119.600 0.005 0.000 2.245 111 M HA 0.112 4.592 4.480 -0.000 0.000 0.335 111 M C 0.829 177.133 176.300 0.007 0.000 1.155 111 M CA 0.060 55.363 55.300 0.005 0.000 1.055 111 M CB 0.215 32.818 32.600 0.005 0.000 1.670 111 M HN 0.356 nan 8.290 nan 0.000 0.447 112 N N 5.101 123.805 118.700 0.007 0.000 2.452 112 N HA 0.102 4.842 4.740 -0.000 0.000 0.266 112 N C -1.961 173.555 175.510 0.009 0.000 1.175 112 N CA -1.640 51.414 53.050 0.008 0.000 0.945 112 N CB 0.991 39.482 38.487 0.007 0.000 1.063 112 N HN 0.329 nan 8.380 nan 0.000 0.472 113 P HA -0.164 nan 4.420 nan 0.000 0.215 113 P C 1.596 178.903 177.300 0.011 0.000 1.157 113 P CA 1.312 64.419 63.100 0.012 0.000 0.868 113 P CB 0.179 31.888 31.700 0.015 0.000 0.788 114 M N -0.128 119.478 119.600 0.011 0.000 2.108 114 M HA -0.145 4.335 4.480 -0.000 0.000 0.261 114 M C 1.706 178.011 176.300 0.009 0.000 1.066 114 M CA 1.633 56.939 55.300 0.010 0.000 1.107 114 M CB -1.890 30.715 32.600 0.010 0.000 1.356 114 M HN -0.027 nan 8.290 nan 0.000 0.406 115 D N 0.626 121.031 120.400 0.008 0.000 2.084 115 D HA -0.054 4.586 4.640 -0.000 0.000 0.196 115 D C 2.357 178.662 176.300 0.007 0.000 0.985 115 D CA 1.031 55.035 54.000 0.007 0.000 0.826 115 D CB -0.296 40.507 40.800 0.006 0.000 0.978 115 D HN 0.311 nan 8.370 nan 0.000 0.456 116 L N 0.938 122.165 121.223 0.007 0.000 2.043 116 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 116 L C 2.528 179.402 176.870 0.008 0.000 1.075 116 L CA 1.190 56.035 54.840 0.007 0.000 0.752 116 L CB -0.447 41.616 42.059 0.008 0.000 0.891 116 L HN 0.001 nan 8.230 nan 0.000 0.432 117 K N 0.508 120.913 120.400 0.008 0.000 2.152 117 K HA -0.245 4.075 4.320 -0.000 0.000 0.206 117 K C 2.249 178.853 176.600 0.007 0.000 1.048 117 K CA 1.549 57.840 56.287 0.008 0.000 0.933 117 K CB 0.045 32.550 32.500 0.009 0.000 0.721 117 K HN 0.134 nan 8.250 nan 0.000 0.447 118 R N -0.015 120.489 120.500 0.007 0.000 2.055 118 R HA -0.023 4.317 4.340 -0.000 0.000 0.228 118 R C 2.314 178.618 176.300 0.007 0.000 1.143 118 R CA 2.046 58.150 56.100 0.007 0.000 0.945 118 R CB -1.225 29.079 30.300 0.006 0.000 0.841 118 R HN 0.213 nan 8.270 nan 0.000 0.429 119 G N 0.464 109.268 108.800 0.007 0.000 2.479 119 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.220 119 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.220 119 G C 1.471 176.375 174.900 0.007 0.000 1.115 119 G CA 1.056 46.160 45.100 0.007 0.000 0.757 119 G HN 0.368 nan 8.290 nan 0.000 0.560 120 I N 0.290 120.864 120.570 0.007 0.000 2.333 120 I HA -0.046 4.124 4.170 -0.000 0.000 0.246 120 I C 2.144 178.265 176.117 0.007 0.000 1.106 120 I CA 0.769 62.073 61.300 0.007 0.000 1.411 120 I CB -0.033 37.971 38.000 0.007 0.000 1.082 120 I HN 0.006 nan 8.210 nan 0.000 0.420 121 D N 0.380 120.784 120.400 0.007 0.000 2.117 121 D HA -0.124 4.516 4.640 -0.000 0.000 0.198 121 D C 2.320 178.624 176.300 0.007 0.000 0.982 121 D CA 1.038 55.042 54.000 0.007 0.000 0.828 121 D CB -0.178 40.626 40.800 0.006 0.000 0.967 121 D HN 0.079 nan 8.370 nan 0.000 0.464 122 V N 1.603 121.521 119.914 0.007 0.000 2.216 122 V HA -0.272 3.848 4.120 -0.000 0.000 0.243 122 V C 2.582 178.681 176.094 0.008 0.000 1.044 122 V CA 2.074 64.378 62.300 0.008 0.000 0.995 122 V CB -0.994 30.833 31.823 0.007 0.000 0.633 122 V HN 0.201 nan 8.190 nan 0.000 0.446 123 A N -0.718 122.107 122.820 0.008 0.000 1.971 123 A HA -0.337 3.983 4.320 -0.000 0.000 0.222 123 A C 2.322 179.912 177.584 0.010 0.000 1.182 123 A CA 2.964 55.007 52.037 0.009 0.000 0.649 123 A CB -1.163 17.843 19.000 0.009 0.000 0.818 123 A HN 0.575 nan 8.150 nan 0.000 0.458 124 T N -0.228 114.331 114.554 0.009 0.000 2.737 124 T HA 0.047 4.397 4.350 -0.000 0.000 0.265 124 T C 2.264 176.970 174.700 0.010 0.000 1.038 124 T CA 1.590 63.695 62.100 0.009 0.000 1.144 124 T CB -0.467 68.406 68.868 0.008 0.000 0.866 124 T HN 0.662 nan 8.240 nan 0.000 0.434 125 A N 1.933 124.759 122.820 0.009 0.000 1.908 125 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 125 A C 2.276 179.867 177.584 0.012 0.000 1.181 125 A CA 1.333 53.376 52.037 0.010 0.000 0.627 125 A CB -0.367 18.639 19.000 0.009 0.000 0.818 125 A HN 0.251 nan 8.150 nan 0.000 0.445 126 K N -0.338 120.069 120.400 0.012 0.000 2.152 126 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 126 K C 1.909 178.518 176.600 0.016 0.000 1.048 126 K CA 1.470 57.765 56.287 0.013 0.000 0.933 126 K CB -0.493 32.015 32.500 0.013 0.000 0.721 126 K HN 0.422 nan 8.250 nan 0.000 0.447 127 V N 0.497 120.420 119.914 0.015 0.000 2.500 127 V HA -0.102 4.018 4.120 -0.000 0.000 0.243 127 V C 2.304 178.408 176.094 0.017 0.000 1.039 127 V CA 0.745 63.056 62.300 0.017 0.000 1.053 127 V CB -0.144 31.688 31.823 0.015 0.000 0.695 127 V HN -0.083 nan 8.190 nan 0.000 0.463 128 V N 0.700 120.623 119.914 0.015 0.000 2.828 128 V HA -0.257 3.863 4.120 -0.000 0.000 0.260 128 V C 2.298 178.402 176.094 0.017 0.000 1.101 128 V CA 2.297 64.606 62.300 0.015 0.000 1.123 128 V CB -0.498 31.332 31.823 0.012 0.000 0.704 128 V HN 0.719 nan 8.190 nan 0.000 0.493 129 E N 0.458 120.669 120.200 0.018 0.000 2.079 129 E HA -0.019 4.331 4.350 -0.000 0.000 0.191 129 E C 2.209 178.823 176.600 0.023 0.000 0.961 129 E CA 0.802 57.214 56.400 0.019 0.000 0.823 129 E CB -0.192 29.518 29.700 0.017 0.000 0.789 129 E HN 0.449 nan 8.360 nan 0.000 0.459 130 A N 0.911 123.746 122.820 0.024 0.000 2.194 130 A HA -0.133 4.186 4.320 -0.000 0.000 0.220 130 A C 1.960 179.565 177.584 0.035 0.000 1.162 130 A CA 0.925 52.979 52.037 0.029 0.000 0.674 130 A CB -0.549 18.468 19.000 0.028 0.000 0.789 130 A HN 0.374 nan 8.150 nan 0.000 0.470 131 I N -0.858 119.732 120.570 0.033 0.000 2.270 131 I HA -0.144 4.026 4.170 -0.000 0.000 0.239 131 I C 2.241 178.384 176.117 0.044 0.000 1.080 131 I CA 0.851 62.174 61.300 0.038 0.000 1.383 131 I CB -0.125 37.892 38.000 0.029 0.000 1.097 131 I HN 0.150 nan 8.210 nan 0.000 0.420 132 K N 0.593 121.014 120.400 0.036 0.000 2.044 132 K HA -0.177 4.143 4.320 -0.000 0.000 0.210 132 K C 1.630 178.254 176.600 0.039 0.000 1.049 132 K CA 1.789 58.098 56.287 0.036 0.000 0.927 132 K CB -0.951 31.566 32.500 0.027 0.000 0.713 132 K HN 0.387 nan 8.250 nan 0.000 0.443 133 S N 0.129 115.850 115.700 0.035 0.000 3.305 133 S HA 0.313 4.783 4.470 -0.000 0.000 0.248 133 S C 0.650 175.276 174.600 0.044 0.000 1.288 133 S CA 0.273 58.493 58.200 0.034 0.000 1.249 133 S CB -0.209 63.008 63.200 0.028 0.000 1.116 133 S HN 0.317 nan 8.310 nan 0.000 0.465 134 A N -0.602 122.253 122.820 0.057 0.000 2.418 134 A HA 0.637 4.957 4.320 -0.000 0.000 0.204 134 A C 0.424 178.077 177.584 0.114 0.000 1.744 134 A CA 0.092 52.178 52.037 0.080 0.000 1.159 134 A CB -0.432 18.620 19.000 0.086 0.000 1.020 134 A HN 1.090 nan 8.150 nan 0.000 0.451 135 A N 1.177 124.054 122.820 0.095 0.000 2.260 135 A HA 0.648 4.968 4.320 -0.000 0.000 0.308 135 A C 0.265 177.899 177.584 0.082 0.000 1.254 135 A CA -0.470 51.640 52.037 0.122 0.000 0.874 135 A CB 0.096 19.151 19.000 0.092 0.000 1.153 135 A HN 0.426 nan 8.150 nan 0.000 0.527 136 R N 2.853 123.402 120.500 0.082 0.000 2.489 136 R HA 0.256 4.596 4.340 -0.000 0.000 0.287 136 R C -2.452 173.854 176.300 0.011 0.000 1.053 136 R CA -1.121 54.964 56.100 -0.025 0.000 1.036 136 R CB 0.103 30.291 30.300 -0.185 0.000 0.966 136 R HN 0.469 nan 8.270 nan 0.000 0.432 137 P HA 0.116 nan 4.420 nan 0.000 0.274 137 P C -0.786 176.515 177.300 0.001 0.000 1.246 137 P CA -0.396 62.706 63.100 0.004 0.000 0.795 137 P CB 0.744 32.443 31.700 -0.003 0.000 1.006 138 V N 2.237 122.156 119.914 0.008 0.000 2.439 138 V HA 0.242 4.362 4.120 -0.000 0.000 0.277 138 V C 0.596 176.691 176.094 0.002 0.000 1.008 138 V CA -0.193 62.111 62.300 0.007 0.000 0.846 138 V CB 0.415 32.249 31.823 0.018 0.000 1.031 138 V HN 0.693 nan 8.190 nan 0.000 0.441 139 N N 1.932 120.630 118.700 -0.004 0.000 2.594 139 N HA 0.089 4.829 4.740 -0.000 0.000 0.237 139 N C 0.416 175.921 175.510 -0.008 0.000 1.057 139 N CA -0.594 52.453 53.050 -0.005 0.000 0.883 139 N CB 0.390 38.873 38.487 -0.006 0.000 1.538 139 N HN 0.517 nan 8.380 nan 0.000 0.451 140 D N 1.349 121.743 120.400 -0.010 0.000 2.419 140 D HA 0.058 4.698 4.640 -0.000 0.000 0.236 140 D C 0.396 176.689 176.300 -0.012 0.000 1.165 140 D CA 0.356 54.349 54.000 -0.012 0.000 0.882 140 D CB 1.625 42.417 40.800 -0.014 0.000 1.201 140 D HN 0.011 nan 8.370 nan 0.000 0.443 141 S N 0.273 115.965 115.700 -0.013 0.000 2.522 141 S HA -0.084 4.386 4.470 -0.000 0.000 0.227 141 S C 1.797 176.388 174.600 -0.015 0.000 0.986 141 S CA 0.775 58.965 58.200 -0.016 0.000 0.929 141 S CB 0.095 63.284 63.200 -0.019 0.000 0.769 141 S HN 0.527 nan 8.310 nan 0.000 0.529 142 S N 1.128 116.820 115.700 -0.013 0.000 2.446 142 S HA 0.070 4.540 4.470 -0.000 0.000 0.225 142 S C 1.466 176.061 174.600 -0.007 0.000 1.016 142 S CA 0.236 58.429 58.200 -0.011 0.000 0.943 142 S CB -0.182 63.011 63.200 -0.012 0.000 0.786 142 S HN 0.543 nan 8.310 nan 0.000 0.508 143 E N 1.348 121.543 120.200 -0.007 0.000 2.042 143 E HA 0.081 4.431 4.350 -0.000 0.000 0.189 143 E C 1.908 178.510 176.600 0.003 0.000 0.974 143 E CA 0.701 57.101 56.400 -0.001 0.000 0.806 143 E CB -0.367 29.330 29.700 -0.005 0.000 0.769 143 E HN 0.217 nan 8.360 nan 0.000 0.451 144 V N 1.350 121.263 119.914 -0.002 0.000 2.828 144 V HA -0.230 3.890 4.120 -0.000 0.000 0.260 144 V C 1.928 178.018 176.094 -0.007 0.000 1.101 144 V CA 1.769 64.067 62.300 -0.003 0.000 1.123 144 V CB -0.489 31.329 31.823 -0.008 0.000 0.704 144 V HN 0.341 nan 8.190 nan 0.000 0.493 145 A N -0.981 121.834 122.820 -0.009 0.000 2.169 145 A HA 0.015 4.335 4.320 -0.000 0.000 0.210 145 A C 2.040 179.623 177.584 -0.002 0.000 1.168 145 A CA 0.850 52.879 52.037 -0.014 0.000 0.813 145 A CB -0.022 18.965 19.000 -0.022 0.000 0.861 145 A HN 0.513 nan 8.150 nan 0.000 0.481 146 Q N -0.571 119.233 119.800 0.007 0.000 2.250 146 Q HA 0.066 4.406 4.340 -0.000 0.000 0.200 146 Q C 1.398 177.415 176.000 0.028 0.000 0.941 146 Q CA 1.584 57.398 55.803 0.019 0.000 0.872 146 Q CB -0.062 28.690 28.738 0.022 0.000 0.965 146 Q HN 0.236 nan 8.270 nan 0.000 0.480 147 V N 0.022 119.952 119.914 0.027 0.000 2.951 147 V HA 0.047 4.167 4.120 -0.000 0.000 0.255 147 V C 1.899 178.006 176.094 0.021 0.000 1.088 147 V CA 1.477 63.796 62.300 0.033 0.000 1.109 147 V CB -0.090 31.754 31.823 0.035 0.000 0.724 147 V HN 0.565 nan 8.190 nan 0.000 0.471 148 G N -0.804 108.003 108.800 0.012 0.000 2.464 148 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.217 148 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.217 148 G C 1.660 176.566 174.900 0.010 0.000 1.138 148 G CA 1.224 46.326 45.100 0.005 0.000 0.793 148 G HN 0.437 nan 8.290 nan 0.000 0.539 149 T N 1.130 115.692 114.554 0.015 0.000 2.770 149 T HA 0.062 4.412 4.350 -0.000 0.000 0.258 149 T C 2.409 177.125 174.700 0.027 0.000 1.039 149 T CA 0.471 62.585 62.100 0.024 0.000 1.143 149 T CB -0.115 68.768 68.868 0.025 0.000 0.866 149 T HN 0.176 nan 8.240 nan 0.000 0.428 150 I N 1.195 121.782 120.570 0.028 0.000 2.151 150 I HA -0.185 3.985 4.170 -0.000 0.000 0.243 150 I C 2.404 178.533 176.117 0.021 0.000 1.080 150 I CA 1.038 62.354 61.300 0.028 0.000 1.339 150 I CB -0.330 37.691 38.000 0.035 0.000 1.039 150 I HN 0.151 nan 8.210 nan 0.000 0.409 151 S N 0.146 115.858 115.700 0.020 0.000 2.584 151 S HA 0.034 4.504 4.470 -0.000 0.000 0.240 151 S C 1.303 175.912 174.600 0.016 0.000 0.975 151 S CA 0.920 59.129 58.200 0.015 0.000 0.949 151 S CB -0.151 63.057 63.200 0.014 0.000 0.761 151 S HN 0.521 nan 8.310 nan 0.000 0.536 152 A N 0.816 123.649 122.820 0.021 0.000 2.631 152 A HA 0.436 4.756 4.320 -0.000 0.000 0.294 152 A C 0.519 178.118 177.584 0.026 0.000 1.156 152 A CA -0.471 51.581 52.037 0.026 0.000 0.963 152 A CB -0.406 18.616 19.000 0.037 0.000 1.202 152 A HN 0.495 nan 8.150 nan 0.000 0.523 153 N N -1.219 117.492 118.700 0.019 0.000 2.713 153 N HA -0.254 4.486 4.740 -0.000 0.000 0.251 153 N C 0.818 176.340 175.510 0.021 0.000 1.117 153 N CA 1.019 54.079 53.050 0.016 0.000 0.770 153 N CB -0.872 37.622 38.487 0.011 0.000 1.137 153 N HN 1.388 nan 8.380 nan 0.000 0.566 154 G N -0.583 108.233 108.800 0.028 0.000 2.192 154 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.193 154 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.193 154 G C -0.351 174.575 174.900 0.044 0.000 0.999 154 G CA -0.186 44.933 45.100 0.032 0.000 0.659 154 G HN 0.348 nan 8.290 nan 0.000 0.503 155 E N 1.973 122.205 120.200 0.054 0.000 1.774 155 E HA 0.245 4.595 4.350 -0.000 0.000 0.265 155 E C 1.619 178.279 176.600 0.100 0.000 1.207 155 E CA 0.528 56.979 56.400 0.086 0.000 1.054 155 E CB 0.137 29.896 29.700 0.099 0.000 1.074 155 E HN 0.519 nan 8.360 nan 0.000 0.433 156 S N 1.781 117.537 115.700 0.092 0.000 2.465 156 S HA -0.197 4.273 4.470 -0.000 0.000 0.241 156 S C 1.530 176.190 174.600 0.100 0.000 1.000 156 S CA 0.521 58.767 58.200 0.077 0.000 0.964 156 S CB -0.230 63.010 63.200 0.068 0.000 0.763 156 S HN 0.540 nan 8.310 nan 0.000 0.512 157 F N 2.120 122.071 119.950 0.003 0.000 2.163 157 F HA 0.157 4.684 4.527 -0.000 0.000 0.297 157 F C 1.734 177.535 175.800 0.002 0.000 1.094 157 F CA 0.872 58.873 58.000 0.002 0.000 1.290 157 F CB -0.193 38.807 39.000 0.001 0.000 1.017 157 F HN 0.100 nan 8.300 nan 0.000 0.483 158 I N -0.228 120.375 120.570 0.054 0.000 2.716 158 I HA -0.052 4.118 4.170 -0.000 0.000 0.259 158 I C 2.627 178.701 176.117 -0.072 0.000 1.172 158 I CA 0.921 62.200 61.300 -0.036 0.000 1.478 158 I CB -1.085 36.956 38.000 0.069 0.000 1.104 158 I HN 0.250 nan 8.210 nan 0.000 0.439 159 G N 0.035 108.812 108.800 -0.038 0.000 2.422 159 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 159 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 159 G C 1.640 176.498 174.900 -0.069 0.000 1.146 159 G CA 0.339 45.419 45.100 -0.035 0.000 0.769 159 G HN 0.263 nan 8.290 nan 0.000 0.547 160 Q N -0.629 119.102 119.800 -0.116 0.000 2.163 160 Q HA -0.013 4.327 4.340 -0.000 0.000 0.198 160 Q C 2.653 178.545 176.000 -0.179 0.000 0.954 160 Q CA 0.942 56.664 55.803 -0.134 0.000 0.851 160 Q CB -0.067 28.584 28.738 -0.144 0.000 0.928 160 Q HN 0.404 nan 8.270 nan 0.000 0.459 161 Q N 0.698 120.330 119.800 -0.279 0.000 2.077 161 Q HA -0.117 4.223 4.340 -0.000 0.000 0.206 161 Q C 1.930 177.844 176.000 -0.143 0.000 0.989 161 Q CA 1.554 57.194 55.803 -0.271 0.000 0.853 161 Q CB -0.266 28.262 28.738 -0.350 0.000 0.907 161 Q HN 0.398 nan 8.270 nan 0.000 0.418 162 I N -0.509 119.998 120.570 -0.106 0.000 2.286 162 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 162 I C 2.135 178.219 176.117 -0.055 0.000 1.104 162 I CA 0.909 62.171 61.300 -0.063 0.000 1.397 162 I CB -0.463 37.512 38.000 -0.041 0.000 1.072 162 I HN 0.195 nan 8.210 nan 0.000 0.417 163 A N 0.310 123.096 122.820 -0.058 0.000 1.948 163 A HA -0.305 4.015 4.320 -0.000 0.000 0.220 163 A C 2.210 179.766 177.584 -0.047 0.000 1.177 163 A CA 2.262 54.272 52.037 -0.046 0.000 0.636 163 A CB -0.672 18.301 19.000 -0.045 0.000 0.815 163 A HN 0.463 nan 8.150 nan 0.000 0.449 164 E N -0.291 119.871 120.200 -0.063 0.000 2.007 164 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 164 E C 2.211 178.784 176.600 -0.045 0.000 0.999 164 E CA 1.492 57.858 56.400 -0.057 0.000 0.811 164 E CB -0.411 29.244 29.700 -0.074 0.000 0.762 164 E HN 0.499 nan 8.360 nan 0.000 0.450 165 A N 0.272 123.063 122.820 -0.048 0.000 1.958 165 A HA -0.277 4.043 4.320 -0.000 0.000 0.221 165 A C 2.246 179.812 177.584 -0.030 0.000 1.178 165 A CA 2.097 54.112 52.037 -0.037 0.000 0.642 165 A CB -0.638 18.340 19.000 -0.037 0.000 0.816 165 A HN 0.433 nan 8.150 nan 0.000 0.453 166 M N -1.588 117.995 119.600 -0.029 0.000 2.156 166 M HA -0.098 4.382 4.480 -0.000 0.000 0.264 166 M C 2.094 178.382 176.300 -0.021 0.000 1.067 166 M CA 1.301 56.587 55.300 -0.023 0.000 1.131 166 M CB 0.023 32.611 32.600 -0.021 0.000 1.368 166 M HN 0.452 nan 8.290 nan 0.000 0.416 167 Q N -0.510 119.276 119.800 -0.024 0.000 2.431 167 Q HA -0.073 4.267 4.340 -0.000 0.000 0.210 167 Q C 1.082 177.070 176.000 -0.020 0.000 0.958 167 Q CA 0.523 56.314 55.803 -0.021 0.000 0.957 167 Q CB 0.262 28.986 28.738 -0.023 0.000 1.007 167 Q HN 0.295 nan 8.270 nan 0.000 0.511 168 R N -1.798 118.690 120.500 -0.021 0.000 2.435 168 R HA 0.116 4.456 4.340 -0.000 0.000 0.221 168 R C 0.578 176.867 176.300 -0.018 0.000 0.885 168 R CA 0.447 56.535 56.100 -0.019 0.000 1.018 168 R CB 1.236 31.523 30.300 -0.022 0.000 1.259 168 R HN 0.010 nan 8.270 nan 0.000 0.597 169 V N -0.002 119.901 119.914 -0.018 0.000 3.070 169 V HA 0.468 4.588 4.120 -0.000 0.000 0.355 169 V C 0.058 176.143 176.094 -0.015 0.000 1.400 169 V CA -0.186 62.104 62.300 -0.017 0.000 1.170 169 V CB 0.386 32.197 31.823 -0.020 0.000 1.169 169 V HN 0.399 nan 8.190 nan 0.000 0.554 170 G N 1.621 110.413 108.800 -0.013 0.000 2.757 170 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.686 170 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.686 170 G C 0.251 175.144 174.900 -0.011 0.000 1.452 170 G CA 0.016 45.110 45.100 -0.011 0.000 0.922 170 G HN 0.255 nan 8.290 nan 0.000 0.588 171 N N 0.689 119.384 118.700 -0.008 0.000 2.334 171 N HA -0.062 4.678 4.740 -0.000 0.000 0.187 171 N C 1.198 176.705 175.510 -0.006 0.000 1.016 171 N CA 1.779 54.825 53.050 -0.007 0.000 0.879 171 N CB 0.089 38.573 38.487 -0.004 0.000 0.965 171 N HN 0.754 nan 8.380 nan 0.000 0.438 172 E N -0.485 119.712 120.200 -0.005 0.000 3.582 172 E HA 0.286 4.636 4.350 -0.000 0.000 0.217 172 E C 0.590 177.185 176.600 -0.007 0.000 1.092 172 E CA -0.314 56.084 56.400 -0.004 0.000 1.365 172 E CB 0.491 30.191 29.700 -0.000 0.000 1.278 172 E HN 0.151 nan 8.360 nan 0.000 0.439 173 G N 0.462 109.255 108.800 -0.011 0.000 2.829 173 G HA2 0.309 4.269 3.960 -0.000 0.000 0.173 173 G HA3 0.309 4.269 3.960 -0.000 0.000 0.173 173 G C -0.317 174.570 174.900 -0.020 0.000 1.476 173 G CA -0.254 44.836 45.100 -0.016 0.000 1.072 173 G HN 0.163 nan 8.290 nan 0.000 0.577 174 V N 0.653 120.552 119.914 -0.026 0.000 2.538 174 V HA 0.505 4.625 4.120 -0.000 0.000 0.265 174 V C -0.734 175.342 176.094 -0.031 0.000 0.977 174 V CA -0.672 61.609 62.300 -0.032 0.000 0.852 174 V CB 0.043 31.839 31.823 -0.046 0.000 1.058 174 V HN 0.431 nan 8.190 nan 0.000 0.462 175 I N 4.391 124.946 120.570 -0.025 0.000 2.713 175 I HA 0.592 4.762 4.170 -0.000 0.000 0.300 175 I C 0.323 176.428 176.117 -0.021 0.000 1.009 175 I CA -0.073 61.213 61.300 -0.023 0.000 1.305 175 I CB 1.935 39.923 38.000 -0.020 0.000 1.430 175 I HN 0.489 nan 8.210 nan 0.000 0.546 176 T N 3.769 118.311 114.554 -0.019 0.000 3.223 176 T HA 0.131 4.481 4.350 -0.000 0.000 0.334 176 T C -0.545 174.150 174.700 -0.009 0.000 0.940 176 T CA -0.351 61.741 62.100 -0.015 0.000 1.272 176 T CB 0.791 69.647 68.868 -0.020 0.000 0.982 176 T HN 0.383 nan 8.240 nan 0.000 0.512 177 V N 2.776 122.688 119.914 -0.004 0.000 2.617 177 V HA 0.373 4.493 4.120 -0.000 0.000 0.304 177 V C -0.078 176.019 176.094 0.006 0.000 1.040 177 V CA 0.959 63.260 62.300 0.002 0.000 1.149 177 V CB 0.786 32.613 31.823 0.007 0.000 0.914 177 V HN 0.841 nan 8.190 nan 0.000 0.487 178 E N 3.441 123.646 120.200 0.008 0.000 2.408 178 E HA 0.446 4.796 4.350 -0.000 0.000 0.275 178 E C -1.138 175.470 176.600 0.014 0.000 0.935 178 E CA -0.820 55.585 56.400 0.009 0.000 0.775 178 E CB 2.030 31.732 29.700 0.004 0.000 1.277 178 E HN 0.834 nan 8.360 nan 0.000 0.455 179 E N 1.058 121.265 120.200 0.013 0.000 2.373 179 E HA 0.184 4.534 4.350 -0.000 0.000 0.263 179 E C -0.249 176.359 176.600 0.013 0.000 1.073 179 E CA -0.265 56.144 56.400 0.015 0.000 0.894 179 E CB 0.830 30.537 29.700 0.011 0.000 1.008 179 E HN 0.226 nan 8.360 nan 0.000 0.420 180 N N 0.188 118.897 118.700 0.016 0.000 3.223 180 N HA 0.232 4.972 4.740 -0.000 0.000 0.350 180 N C 0.143 175.658 175.510 0.009 0.000 1.425 180 N CA -0.344 52.714 53.050 0.014 0.000 0.668 180 N CB 0.788 39.287 38.487 0.020 0.000 1.435 180 N HN 0.212 nan 8.380 nan 0.000 0.569 181 K N -0.547 119.858 120.400 0.009 0.000 2.758 181 K HA 0.370 4.690 4.320 -0.000 0.000 0.247 181 K C 1.067 177.670 176.600 0.004 0.000 1.155 181 K CA -0.156 56.134 56.287 0.005 0.000 1.011 181 K CB -1.045 31.457 32.500 0.004 0.000 1.633 181 K HN 0.478 nan 8.250 nan 0.000 0.438 182 G N 1.572 110.375 108.800 0.004 0.000 2.553 182 G HA2 0.288 4.248 3.960 -0.000 0.000 0.278 182 G HA3 0.288 4.248 3.960 -0.000 0.000 0.278 182 G C -0.004 174.897 174.900 0.002 0.000 1.349 182 G CA -0.542 44.558 45.100 0.001 0.000 1.037 182 G HN 0.136 nan 8.290 nan 0.000 0.508 183 M N 1.625 121.222 119.600 -0.005 0.000 3.709 183 M HA 0.224 4.704 4.480 -0.000 0.000 0.197 183 M C -0.189 176.112 176.300 0.001 0.000 1.511 183 M CA 0.388 55.680 55.300 -0.013 0.000 1.688 183 M CB -0.414 32.167 32.600 -0.031 0.000 1.109 183 M HN 0.402 nan 8.290 nan 0.000 0.561 184 E N -0.227 119.986 120.200 0.022 0.000 2.241 184 E HA 0.441 4.791 4.350 -0.000 0.000 0.263 184 E C -1.364 175.281 176.600 0.074 0.000 0.882 184 E CA -0.582 55.846 56.400 0.046 0.000 0.769 184 E CB 1.206 30.926 29.700 0.033 0.000 1.185 184 E HN 0.155 nan 8.360 nan 0.000 0.415 185 T N 3.123 117.757 114.554 0.132 0.000 2.771 185 T HA 0.450 4.800 4.350 -0.000 0.000 0.281 185 T C -0.297 174.461 174.700 0.098 0.000 0.982 185 T CA -0.737 61.458 62.100 0.159 0.000 0.978 185 T CB 0.998 70.076 68.868 0.351 0.000 0.930 185 T HN 0.568 nan 8.240 nan 0.000 0.447 186 E N 0.624 120.854 120.200 0.050 0.000 2.408 186 E HA 0.639 4.989 4.350 -0.000 0.000 0.275 186 E C -1.522 175.078 176.600 -0.001 0.000 0.935 186 E CA -1.273 55.138 56.400 0.019 0.000 0.775 186 E CB 1.674 31.385 29.700 0.018 0.000 1.277 186 E HN 0.243 nan 8.360 nan 0.000 0.455 187 V N 1.547 121.452 119.914 -0.015 0.000 2.235 187 V HA 0.235 4.355 4.120 -0.000 0.000 0.266 187 V C -0.127 175.957 176.094 -0.017 0.000 1.055 187 V CA -0.596 61.690 62.300 -0.022 0.000 0.844 187 V CB 0.103 31.904 31.823 -0.038 0.000 1.097 187 V HN 0.639 nan 8.190 nan 0.000 0.453 188 E N 1.666 121.859 120.200 -0.012 0.000 2.369 188 E HA 0.463 4.813 4.350 -0.000 0.000 0.255 188 E C -0.666 175.925 176.600 -0.015 0.000 1.172 188 E CA -0.355 56.039 56.400 -0.011 0.000 0.932 188 E CB 1.945 31.640 29.700 -0.008 0.000 1.040 188 E HN 0.388 nan 8.360 nan 0.000 0.454 189 V N 2.822 122.727 119.914 -0.014 0.000 2.384 189 V HA 0.102 4.222 4.120 -0.000 0.000 0.257 189 V C 0.009 176.093 176.094 -0.016 0.000 0.969 189 V CA -0.487 61.803 62.300 -0.017 0.000 0.910 189 V CB 0.507 32.320 31.823 -0.016 0.000 1.150 189 V HN 0.389 nan 8.190 nan 0.000 0.481 190 V N 0.914 120.817 119.914 -0.018 0.000 3.681 190 V HA 0.181 4.301 4.120 -0.000 0.000 0.298 190 V C 0.669 176.750 176.094 -0.021 0.000 1.097 190 V CA -0.413 61.876 62.300 -0.018 0.000 1.125 190 V CB 0.547 32.359 31.823 -0.019 0.000 1.140 190 V HN 0.704 nan 8.190 nan 0.000 0.476 191 E N 1.601 121.789 120.200 -0.020 0.000 2.063 191 E HA 0.581 4.931 4.350 -0.000 0.000 0.265 191 E C 0.076 176.658 176.600 -0.031 0.000 0.919 191 E CA 0.043 56.429 56.400 -0.023 0.000 0.756 191 E CB 1.283 30.974 29.700 -0.015 0.000 1.120 191 E HN 0.855 nan 8.360 nan 0.000 0.414 192 G N 1.440 110.212 108.800 -0.045 0.000 2.866 192 G HA2 0.708 4.668 3.960 -0.000 0.000 0.289 192 G HA3 0.708 4.668 3.960 -0.000 0.000 0.289 192 G C -0.944 173.897 174.900 -0.099 0.000 1.396 192 G CA -0.580 44.479 45.100 -0.068 0.000 0.848 192 G HN 0.346 nan 8.290 nan 0.000 0.515 193 M N -0.756 118.745 119.600 -0.166 0.000 2.745 193 M HA 0.602 5.082 4.480 -0.000 0.000 0.290 193 M C -1.656 174.423 176.300 -0.369 0.000 1.262 193 M CA -0.806 54.349 55.300 -0.242 0.000 0.795 193 M CB 2.761 35.197 32.600 -0.272 0.000 1.758 193 M HN 0.483 nan 8.290 nan 0.000 0.461 194 Q N 2.137 121.683 119.800 -0.423 0.000 2.759 194 Q HA 0.265 4.605 4.340 -0.000 0.000 0.225 194 Q C -1.861 173.957 176.000 -0.304 0.000 0.823 194 Q CA -0.205 55.355 55.803 -0.404 0.000 0.828 194 Q CB 0.944 29.569 28.738 -0.188 0.000 1.425 194 Q HN 0.582 nan 8.270 nan 0.000 0.449 195 F N 1.215 121.149 119.950 -0.026 0.000 2.313 195 F HA 0.135 4.662 4.527 -0.000 0.000 0.288 195 F C 1.507 177.289 175.800 -0.029 0.000 1.274 195 F CA 0.064 58.042 58.000 -0.037 0.000 1.241 195 F CB 0.306 39.279 39.000 -0.045 0.000 1.409 195 F HN 0.391 nan 8.300 nan 0.000 0.511 196 D N -0.253 120.266 120.400 0.198 0.000 2.670 196 D HA 0.204 4.844 4.640 -0.000 0.000 0.255 196 D C -0.119 176.225 176.300 0.075 0.000 1.286 196 D CA 0.150 54.210 54.000 0.100 0.000 0.830 196 D CB 0.296 41.149 40.800 0.088 0.000 1.065 196 D HN 0.331 nan 8.370 nan 0.000 0.486 197 R N -0.944 119.610 120.500 0.091 0.000 2.854 197 R HA 0.616 4.956 4.340 -0.000 0.000 0.271 197 R C 0.379 176.679 176.300 0.000 0.000 0.994 197 R CA -0.641 55.472 56.100 0.022 0.000 0.945 197 R CB 2.230 32.523 30.300 -0.012 0.000 1.194 197 R HN 0.009 nan 8.270 nan 0.000 0.476 198 G N 0.317 109.059 108.800 -0.098 0.000 3.134 198 G HA2 0.284 4.244 3.960 -0.000 0.000 0.158 198 G HA3 0.284 4.244 3.960 -0.000 0.000 0.158 198 G C -0.984 173.829 174.900 -0.145 0.000 1.334 198 G CA -0.241 44.733 45.100 -0.210 0.000 1.001 198 G HN 0.500 nan 8.290 nan 0.000 0.600 199 Y N -1.686 118.614 120.300 0.001 0.000 2.518 199 Y HA 0.675 5.225 4.550 0.000 0.000 0.332 199 Y C 1.080 176.937 175.900 -0.071 0.000 1.276 199 Y CA -1.302 56.775 58.100 -0.038 0.000 1.418 199 Y CB 0.518 38.977 38.460 -0.001 0.000 1.527 199 Y HN 0.108 nan 8.280 nan 0.000 0.549 200 L N 0.299 121.608 121.223 0.143 0.000 2.425 200 L HA 0.221 4.561 4.340 -0.000 0.000 0.215 200 L C 0.401 177.339 176.870 0.115 0.000 1.065 200 L CA 0.993 55.859 54.840 0.044 0.000 0.842 200 L CB -0.395 41.603 42.059 -0.101 0.000 1.033 200 L HN 0.812 nan 8.230 nan 0.000 0.474 201 S N -0.569 115.202 115.700 0.117 0.000 2.547 201 S HA 0.478 4.948 4.470 -0.000 0.000 0.281 201 S C -2.123 172.430 174.600 -0.079 0.000 1.118 201 S CA -1.030 57.245 58.200 0.125 0.000 0.947 201 S CB 2.454 65.828 63.200 0.290 0.000 1.053 201 S HN -0.160 nan 8.310 nan 0.000 0.482 202 P HA -0.092 nan 4.420 nan 0.000 0.218 202 P C 0.732 177.777 177.300 -0.425 0.000 1.149 202 P CA 1.167 63.971 63.100 -0.494 0.000 0.817 202 P CB -0.325 31.100 31.700 -0.458 0.000 0.785 203 Y N -2.347 117.938 120.300 -0.025 0.000 2.639 203 Y HA 0.026 4.576 4.550 -0.000 0.000 0.297 203 Y C 2.069 177.952 175.900 -0.028 0.000 1.151 203 Y CA 0.341 58.432 58.100 -0.015 0.000 1.335 203 Y CB -1.473 37.001 38.460 0.023 0.000 0.994 203 Y HN -0.117 nan 8.280 nan 0.000 0.548 204 F N -0.678 119.220 119.950 -0.087 0.000 2.797 204 F HA 0.141 4.668 4.527 -0.000 0.000 0.302 204 F C 0.580 176.269 175.800 -0.185 0.000 1.130 204 F CA -0.341 57.599 58.000 -0.100 0.000 1.387 204 F CB 0.349 39.299 39.000 -0.083 0.000 1.107 204 F HN -0.296 nan 8.300 nan 0.000 0.577 205 V N 0.394 120.211 119.914 -0.160 0.000 2.567 205 V HA 0.091 4.211 4.120 -0.000 0.000 0.289 205 V C 0.777 176.817 176.094 -0.091 0.000 1.049 205 V CA -0.290 61.903 62.300 -0.180 0.000 0.969 205 V CB 1.268 32.913 31.823 -0.297 0.000 0.995 205 V HN 0.208 nan 8.190 nan 0.000 0.471 206 T N 0.902 115.425 114.554 -0.050 0.000 3.284 206 T HA 0.075 4.425 4.350 -0.000 0.000 0.249 206 T C 0.610 175.298 174.700 -0.019 0.000 0.944 206 T CA -0.511 61.568 62.100 -0.035 0.000 0.919 206 T CB -0.981 67.873 68.868 -0.023 0.000 1.089 206 T HN 0.587 nan 8.240 nan 0.000 0.576 207 N N 2.102 120.788 118.700 -0.023 0.000 1.923 207 N HA -0.073 4.667 4.740 -0.000 0.000 0.305 207 N C 0.896 176.407 175.510 0.002 0.000 1.339 207 N CA 0.473 53.520 53.050 -0.006 0.000 0.825 207 N CB 0.094 38.574 38.487 -0.012 0.000 1.095 207 N HN 0.519 nan 8.380 nan 0.000 0.498 208 A N 3.107 125.933 122.820 0.009 0.000 2.055 208 A HA 0.133 4.453 4.320 -0.000 0.000 0.205 208 A C 1.337 178.930 177.584 0.015 0.000 1.235 208 A CA 0.463 52.506 52.037 0.010 0.000 0.822 208 A CB 0.463 19.469 19.000 0.010 0.000 0.903 208 A HN 0.725 nan 8.150 nan 0.000 0.473 209 D N -2.026 118.385 120.400 0.017 0.000 2.017 209 D HA 0.182 4.822 4.640 -0.000 0.000 0.336 209 D C -0.278 176.035 176.300 0.022 0.000 1.104 209 D CA 0.458 54.469 54.000 0.019 0.000 0.965 209 D CB 0.905 41.716 40.800 0.018 0.000 1.864 209 D HN 0.181 nan 8.370 nan 0.000 0.538 210 K N 0.094 120.510 120.400 0.027 0.000 2.444 210 K HA 0.421 4.741 4.320 -0.000 0.000 0.252 210 K C -0.680 175.950 176.600 0.050 0.000 0.993 210 K CA -0.655 55.654 56.287 0.036 0.000 0.847 210 K CB 2.132 34.655 32.500 0.037 0.000 1.340 210 K HN -0.215 nan 8.250 nan 0.000 0.446 211 M N 2.819 122.462 119.600 0.071 0.000 3.447 211 M HA 0.208 4.688 4.480 -0.000 0.000 0.217 211 M C -1.247 175.166 176.300 0.188 0.000 1.597 211 M CA 0.635 56.002 55.300 0.112 0.000 1.695 211 M CB -1.030 31.673 32.600 0.171 0.000 1.196 211 M HN 0.282 nan 8.290 nan 0.000 0.538 212 I N 0.746 121.390 120.570 0.124 0.000 2.499 212 I HA 0.566 4.736 4.170 -0.000 0.000 0.288 212 I C -0.122 176.055 176.117 0.101 0.000 1.048 212 I CA -1.085 60.300 61.300 0.142 0.000 1.062 212 I CB 1.901 39.955 38.000 0.090 0.000 1.238 212 I HN 0.305 nan 8.210 nan 0.000 0.426 213 A N 6.084 128.985 122.820 0.135 0.000 2.269 213 A HA 0.495 4.815 4.320 -0.000 0.000 0.302 213 A C -0.081 177.550 177.584 0.080 0.000 1.266 213 A CA -0.470 51.623 52.037 0.094 0.000 0.894 213 A CB 0.175 19.256 19.000 0.134 0.000 1.147 213 A HN 0.668 nan 8.150 nan 0.000 0.537 214 E N 2.942 123.170 120.200 0.047 0.000 2.109 214 E HA 0.435 4.785 4.350 -0.000 0.000 0.278 214 E C -1.531 175.083 176.600 0.024 0.000 0.954 214 E CA -0.416 56.003 56.400 0.033 0.000 0.779 214 E CB 1.671 31.382 29.700 0.019 0.000 1.093 214 E HN 0.452 nan 8.360 nan 0.000 0.401 215 L N 3.779 125.017 121.223 0.025 0.000 2.342 215 L HA 0.127 4.467 4.340 -0.000 0.000 0.276 215 L C -0.003 176.862 176.870 -0.007 0.000 0.997 215 L CA -0.491 54.356 54.840 0.012 0.000 0.838 215 L CB 1.264 43.343 42.059 0.033 0.000 1.224 215 L HN 0.335 nan 8.230 nan 0.000 0.416 216 E N 3.298 123.484 120.200 -0.023 0.000 2.194 216 E HA 0.133 4.483 4.350 -0.000 0.000 0.284 216 E C -0.641 175.921 176.600 -0.063 0.000 1.035 216 E CA -0.488 55.892 56.400 -0.034 0.000 0.836 216 E CB 0.988 30.670 29.700 -0.030 0.000 1.070 216 E HN 0.493 nan 8.360 nan 0.000 0.401 217 D N 1.184 121.543 120.400 -0.068 0.000 2.927 217 D HA -0.172 4.468 4.640 -0.000 0.000 0.236 217 D C -0.484 175.700 176.300 -0.195 0.000 1.163 217 D CA 1.037 54.971 54.000 -0.110 0.000 0.801 217 D CB -0.553 40.181 40.800 -0.110 0.000 0.975 217 D HN 0.670 nan 8.370 nan 0.000 0.413 218 A N 0.999 123.730 122.820 -0.147 0.000 2.239 218 A HA 0.597 4.917 4.320 -0.000 0.000 0.303 218 A C -0.353 177.118 177.584 -0.188 0.000 1.114 218 A CA -0.392 51.541 52.037 -0.173 0.000 0.871 218 A CB 0.747 19.730 19.000 -0.029 0.000 1.201 218 A HN 0.308 nan 8.150 nan 0.000 0.506 219 Y N 0.776 121.096 120.300 0.034 0.000 2.504 219 Y HA 0.283 4.833 4.550 -0.000 0.000 0.339 219 Y C -0.081 175.835 175.900 0.027 0.000 0.974 219 Y CA -0.714 57.402 58.100 0.027 0.000 1.232 219 Y CB 0.817 39.291 38.460 0.024 0.000 1.108 219 Y HN 0.275 nan 8.280 nan 0.000 0.509 220 I N 6.752 127.436 120.570 0.190 0.000 2.347 220 I HA 0.128 4.298 4.170 -0.000 0.000 0.294 220 I C -0.149 176.013 176.117 0.075 0.000 1.090 220 I CA -0.304 61.066 61.300 0.116 0.000 1.314 220 I CB -0.642 37.420 38.000 0.104 0.000 1.423 220 I HN 0.477 nan 8.210 nan 0.000 0.503 221 L N 6.540 127.781 121.223 0.029 0.000 2.301 221 L HA 1.022 5.362 4.340 -0.000 0.000 0.264 221 L C -0.915 175.891 176.870 -0.106 0.000 1.016 221 L CA -0.993 53.828 54.840 -0.032 0.000 0.821 221 L CB 2.226 44.257 42.059 -0.047 0.000 1.346 221 L HN 0.444 nan 8.230 nan 0.000 0.429 222 L N -1.098 120.036 121.223 -0.147 0.000 2.703 222 L HA 0.656 4.996 4.340 -0.000 0.000 0.257 222 L C -1.078 175.710 176.870 -0.137 0.000 0.923 222 L CA -0.675 54.037 54.840 -0.213 0.000 0.936 222 L CB 1.467 43.451 42.059 -0.125 0.000 1.482 222 L HN 0.996 nan 8.230 nan 0.000 0.432 223 H N -0.536 118.517 119.070 -0.029 0.000 2.977 223 H HA 0.509 5.065 4.556 -0.000 0.000 0.350 223 H C -1.020 174.289 175.328 -0.031 0.000 1.238 223 H CA -0.816 55.217 56.048 -0.025 0.000 1.124 223 H CB 2.334 32.085 29.762 -0.018 0.000 1.866 223 H HN 0.679 nan 8.280 nan 0.000 0.550 224 E N 0.520 120.822 120.200 0.169 0.000 2.476 224 E HA 0.038 4.388 4.350 -0.000 0.000 0.191 224 E C -0.015 176.611 176.600 0.044 0.000 1.064 224 E CA 0.193 56.641 56.400 0.079 0.000 0.866 224 E CB 0.381 30.099 29.700 0.031 0.000 0.952 224 E HN 0.506 nan 8.360 nan 0.000 0.492 225 K N -0.148 120.250 120.400 -0.003 0.000 2.552 225 K HA 0.406 4.726 4.320 -0.000 0.000 0.288 225 K C 0.613 177.200 176.600 -0.021 0.000 0.976 225 K CA -0.520 55.681 56.287 -0.143 0.000 1.407 225 K CB 0.789 33.043 32.500 -0.410 0.000 1.832 225 K HN -0.269 nan 8.250 nan 0.000 0.806 226 K N -0.660 119.690 120.400 -0.082 0.000 2.137 226 K HA 0.407 4.727 4.320 -0.000 0.000 0.251 226 K C -0.771 175.900 176.600 0.118 0.000 1.048 226 K CA -0.848 55.480 56.287 0.069 0.000 0.873 226 K CB 0.640 33.151 32.500 0.018 0.000 1.442 226 K HN 0.080 nan 8.250 nan 0.000 0.467 227 L N 1.840 123.118 121.223 0.093 0.000 3.047 227 L HA 0.166 4.506 4.340 -0.000 0.000 0.242 227 L C 0.924 177.818 176.870 0.040 0.000 1.315 227 L CA -0.006 54.884 54.840 0.084 0.000 1.042 227 L CB 0.272 42.373 42.059 0.071 0.000 1.420 227 L HN 0.665 nan 8.230 nan 0.000 0.517 228 S N -1.672 114.038 115.700 0.017 0.000 2.436 228 S HA -0.084 4.385 4.470 -0.000 0.000 0.208 228 S C 1.103 175.710 174.600 0.012 0.000 1.063 228 S CA 0.729 58.933 58.200 0.007 0.000 1.120 228 S CB -0.428 62.767 63.200 -0.008 0.000 1.053 228 S HN 0.441 nan 8.310 nan 0.000 0.407 229 S N 0.795 116.499 115.700 0.006 0.000 2.474 229 S HA 0.334 4.804 4.470 -0.000 0.000 0.276 229 S C 0.293 174.905 174.600 0.020 0.000 1.227 229 S CA -0.790 57.416 58.200 0.010 0.000 1.050 229 S CB 0.798 63.999 63.200 0.002 0.000 0.939 229 S HN 0.480 nan 8.310 nan 0.000 0.490 230 L N 4.848 126.086 121.223 0.026 0.000 2.558 230 L HA 0.194 4.533 4.340 -0.000 0.000 0.225 230 L C 2.060 178.946 176.870 0.027 0.000 1.128 230 L CA 0.898 55.759 54.840 0.035 0.000 0.868 230 L CB -0.276 41.808 42.059 0.041 0.000 1.006 230 L HN 0.733 nan 8.230 nan 0.000 0.454 231 Q N 0.670 120.481 119.800 0.019 0.000 2.096 231 Q HA -0.122 4.218 4.340 -0.000 0.000 0.208 231 Q C -0.990 175.018 176.000 0.013 0.000 0.993 231 Q CA 1.652 57.463 55.803 0.013 0.000 0.862 231 Q CB -2.087 26.656 28.738 0.008 0.000 0.915 231 Q HN 0.517 nan 8.270 nan 0.000 0.416 245 K N 1.257 121.625 120.400 -0.053 0.000 2.578 245 K HA 0.456 4.776 4.320 -0.000 0.000 0.250 245 K C -2.705 173.695 176.600 -0.334 0.000 0.955 245 K CA -1.854 54.259 56.287 -0.289 0.000 0.825 245 K CB 1.915 34.061 32.500 -0.590 0.000 1.151 245 K HN -0.042 nan 8.250 nan 0.000 0.432 246 P HA -0.055 nan 4.420 nan 0.000 0.271 246 P C -1.020 176.234 177.300 -0.077 0.000 1.228 246 P CA -0.279 62.760 63.100 -0.102 0.000 0.797 246 P CB 0.488 32.142 31.700 -0.076 0.000 0.914 247 L N 0.752 122.029 121.223 0.089 0.000 2.333 247 L HA 0.743 5.083 4.340 -0.000 0.000 0.263 247 L C -1.295 175.671 176.870 0.159 0.000 1.014 247 L CA -0.796 54.167 54.840 0.206 0.000 0.820 247 L CB 1.863 44.074 42.059 0.253 0.000 1.352 247 L HN 0.210 nan 8.230 nan 0.000 0.421 248 L N 3.888 125.207 121.223 0.160 0.000 2.541 248 L HA 0.608 4.948 4.340 -0.000 0.000 0.266 248 L C -1.670 175.246 176.870 0.077 0.000 0.966 248 L CA -0.117 54.799 54.840 0.126 0.000 0.871 248 L CB 1.433 43.562 42.059 0.116 0.000 1.232 248 L HN 0.503 nan 8.230 nan 0.000 0.408 249 I N 5.451 126.047 120.570 0.044 0.000 2.359 249 I HA 0.478 4.648 4.170 -0.000 0.000 0.294 249 I C -0.581 175.484 176.117 -0.085 0.000 0.987 249 I CA -0.823 60.455 61.300 -0.037 0.000 1.225 249 I CB 1.851 39.831 38.000 -0.033 0.000 1.366 249 I HN 0.277 nan 8.210 nan 0.000 0.466 250 V N 5.214 125.038 119.914 -0.150 0.000 2.325 250 V HA 0.876 4.996 4.120 -0.000 0.000 0.280 250 V C 0.084 176.053 176.094 -0.208 0.000 1.016 250 V CA -0.305 61.888 62.300 -0.178 0.000 0.818 250 V CB 0.542 32.240 31.823 -0.209 0.000 1.019 250 V HN 0.905 nan 8.190 nan 0.000 0.434 251 A N 3.150 125.884 122.820 -0.142 0.000 2.701 251 A HA 0.811 5.131 4.320 -0.000 0.000 0.290 251 A C 0.604 178.178 177.584 -0.017 0.000 1.267 251 A CA -0.328 51.678 52.037 -0.051 0.000 0.709 251 A CB 0.930 19.964 19.000 0.057 0.000 1.352 251 A HN 0.533 nan 8.150 nan 0.000 0.519 252 E N -0.005 120.218 120.200 0.038 0.000 2.047 252 E HA 0.040 4.390 4.350 -0.000 0.000 0.191 252 E C -0.034 176.568 176.600 0.003 0.000 0.987 252 E CA 1.759 58.168 56.400 0.015 0.000 0.799 252 E CB 0.205 29.921 29.700 0.026 0.000 0.752 252 E HN 0.537 nan 8.360 nan 0.000 0.449 253 D N -2.296 118.113 120.400 0.015 0.000 2.913 253 D HA 0.082 4.722 4.640 -0.000 0.000 0.293 253 D C -1.632 174.675 176.300 0.011 0.000 1.238 253 D CA -0.385 53.615 54.000 0.001 0.000 0.738 253 D CB 1.325 42.126 40.800 0.001 0.000 1.254 253 D HN -0.197 nan 8.370 nan 0.000 0.429 254 V N 1.793 121.706 119.914 -0.001 0.000 2.384 254 V HA 0.423 4.543 4.120 -0.000 0.000 0.287 254 V C 0.107 176.209 176.094 0.013 0.000 1.020 254 V CA -0.558 61.747 62.300 0.008 0.000 0.850 254 V CB 1.368 33.186 31.823 -0.009 0.000 0.987 254 V HN 0.410 nan 8.190 nan 0.000 0.436 274 A N 5.643 128.679 122.820 0.360 0.000 2.355 274 A HA 1.019 5.339 4.320 -0.000 0.000 0.317 274 A C -1.039 176.677 177.584 0.220 0.000 1.094 274 A CA -0.016 52.239 52.037 0.362 0.000 0.764 274 A CB 1.572 20.695 19.000 0.205 0.000 1.230 274 A HN 1.665 nan 8.150 nan 0.000 0.448 275 A N 1.935 124.752 122.820 -0.004 0.000 2.375 275 A HA 0.674 4.994 4.320 -0.000 0.000 0.291 275 A C -0.522 176.978 177.584 -0.140 0.000 1.160 275 A CA -0.200 51.712 52.037 -0.208 0.000 0.747 275 A CB 0.626 19.253 19.000 -0.621 0.000 1.170 275 A HN 2.151 nan 8.150 nan 0.000 0.458 276 V N -0.298 119.571 119.914 -0.077 0.000 3.007 276 V HA 0.686 4.806 4.120 -0.000 0.000 0.311 276 V C -0.377 175.649 176.094 -0.113 0.000 1.120 276 V CA -1.172 61.090 62.300 -0.064 0.000 0.980 276 V CB 1.615 33.431 31.823 -0.010 0.000 1.033 276 V HN 0.879 nan 8.190 nan 0.000 0.429 277 K N 2.549 122.882 120.400 -0.112 0.000 2.270 277 K HA 0.708 5.028 4.320 -0.000 0.000 0.276 277 K C 0.456 176.930 176.600 -0.210 0.000 1.023 277 K CA 0.312 56.525 56.287 -0.123 0.000 0.955 277 K CB 1.180 33.632 32.500 -0.080 0.000 0.975 277 K HN 1.334 nan 8.250 nan 0.000 0.471 278 A N 5.302 127.999 122.820 -0.206 0.000 2.520 278 A HA 0.203 4.523 4.320 -0.000 0.000 0.235 278 A C -2.174 175.223 177.584 -0.312 0.000 1.065 278 A CA -0.814 51.052 52.037 -0.285 0.000 0.764 278 A CB -0.463 18.427 19.000 -0.184 0.000 1.002 278 A HN 0.655 nan 8.150 nan 0.000 0.502 279 P HA 0.554 nan 4.420 nan 0.000 0.282 279 P C 0.421 177.501 177.300 -0.366 0.000 1.259 279 P CA 1.098 63.986 63.100 -0.354 0.000 0.826 279 P CB 1.193 32.695 31.700 -0.330 0.000 1.064 280 G N 0.585 109.022 108.800 -0.605 0.000 2.698 280 G HA2 0.120 4.080 3.960 -0.000 0.000 0.225 280 G HA3 0.120 4.080 3.960 -0.000 0.000 0.225 280 G C -1.387 172.891 174.900 -1.036 0.000 1.345 280 G CA -0.488 44.021 45.100 -0.986 0.000 0.871 280 G HN 0.565 nan 8.290 nan 0.000 0.540 281 F N -2.203 117.741 119.950 -0.010 0.000 2.703 281 F HA 0.721 5.248 4.527 -0.000 0.000 0.308 281 F C 1.042 176.838 175.800 -0.007 0.000 1.126 281 F CA 0.073 58.066 58.000 -0.012 0.000 0.959 281 F CB 0.670 39.663 39.000 -0.012 0.000 1.297 281 F HN 2.347 nan 8.300 nan 0.000 0.441 282 G N 1.529 110.451 108.800 0.202 0.000 2.561 282 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.289 282 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.289 282 G C 0.562 175.507 174.900 0.075 0.000 1.169 282 G CA 0.591 45.762 45.100 0.119 0.000 0.980 282 G HN 1.073 nan 8.290 nan 0.000 0.550 283 D N 0.826 121.267 120.400 0.069 0.000 2.347 283 D HA -0.013 4.627 4.640 -0.000 0.000 0.215 283 D C 1.936 178.254 176.300 0.031 0.000 0.976 283 D CA 0.662 54.688 54.000 0.043 0.000 0.884 283 D CB -0.059 40.766 40.800 0.042 0.000 0.915 283 D HN 0.379 nan 8.370 nan 0.000 0.526 284 R N 0.629 121.152 120.500 0.038 0.000 2.310 284 R HA 0.190 4.530 4.340 -0.000 0.000 0.202 284 R C 1.969 178.224 176.300 -0.075 0.000 0.933 284 R CA -0.150 55.942 56.100 -0.013 0.000 1.054 284 R CB -0.075 30.217 30.300 -0.014 0.000 0.985 284 R HN 0.217 nan 8.270 nan 0.000 0.489 285 R N 1.152 121.624 120.500 -0.046 0.000 2.070 285 R HA -0.032 4.308 4.340 -0.000 0.000 0.227 285 R C 2.040 178.305 176.300 -0.059 0.000 1.147 285 R CA 1.375 57.435 56.100 -0.067 0.000 0.924 285 R CB 0.035 30.322 30.300 -0.021 0.000 0.827 285 R HN 0.003 nan 8.270 nan 0.000 0.431 286 K N 0.007 120.391 120.400 -0.028 0.000 2.097 286 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 286 K C 2.071 178.658 176.600 -0.021 0.000 1.049 286 K CA 1.204 57.479 56.287 -0.019 0.000 0.933 286 K CB -0.149 32.349 32.500 -0.005 0.000 0.717 286 K HN 0.195 nan 8.250 nan 0.000 0.442 287 A N 1.473 124.280 122.820 -0.021 0.000 1.865 287 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 287 A C 2.179 179.749 177.584 -0.023 0.000 1.191 287 A CA 1.701 53.728 52.037 -0.015 0.000 0.623 287 A CB -0.423 18.570 19.000 -0.011 0.000 0.826 287 A HN 0.128 nan 8.150 nan 0.000 0.444 288 M N -0.435 119.134 119.600 -0.051 0.000 2.080 288 M HA -0.077 4.403 4.480 -0.000 0.000 0.260 288 M C 2.010 178.290 176.300 -0.033 0.000 1.068 288 M CA 1.381 56.649 55.300 -0.054 0.000 1.109 288 M CB -0.967 31.555 32.600 -0.129 0.000 1.342 288 M HN 0.375 nan 8.290 nan 0.000 0.405 289 L N -0.792 120.395 121.223 -0.059 0.000 2.187 289 L HA -0.237 4.103 4.340 -0.000 0.000 0.213 289 L C 2.614 179.479 176.870 -0.009 0.000 1.100 289 L CA 1.299 56.109 54.840 -0.051 0.000 0.765 289 L CB -0.735 41.290 42.059 -0.058 0.000 0.904 289 L HN 0.456 nan 8.230 nan 0.000 0.437 290 Q N 0.109 119.907 119.800 -0.004 0.000 2.062 290 Q HA -0.180 4.160 4.340 -0.000 0.000 0.196 290 Q C 1.567 177.580 176.000 0.020 0.000 0.967 290 Q CA 1.490 57.298 55.803 0.008 0.000 0.832 290 Q CB 0.014 28.755 28.738 0.005 0.000 0.899 290 Q HN 0.485 nan 8.270 nan 0.000 0.442 291 D N 0.904 121.317 120.400 0.022 0.000 2.133 291 D HA -0.190 4.450 4.640 -0.000 0.000 0.195 291 D C 1.897 178.226 176.300 0.049 0.000 0.997 291 D CA 1.134 55.152 54.000 0.030 0.000 0.840 291 D CB -0.211 40.607 40.800 0.030 0.000 0.947 291 D HN 0.305 nan 8.370 nan 0.000 0.452 292 I N 0.453 121.071 120.570 0.079 0.000 2.716 292 I HA 0.004 4.174 4.170 -0.000 0.000 0.259 292 I C 2.089 178.254 176.117 0.081 0.000 1.172 292 I CA 0.465 61.836 61.300 0.119 0.000 1.478 292 I CB -0.141 38.018 38.000 0.264 0.000 1.104 292 I HN -0.097 nan 8.210 nan 0.000 0.439 293 A N 0.598 123.450 122.820 0.054 0.000 1.908 293 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 293 A C 2.125 179.730 177.584 0.035 0.000 1.181 293 A CA 2.206 54.266 52.037 0.038 0.000 0.627 293 A CB -0.923 18.090 19.000 0.023 0.000 0.818 293 A HN 0.424 nan 8.150 nan 0.000 0.445 294 I N -1.065 119.523 120.570 0.030 0.000 2.286 294 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 294 I C 2.266 178.398 176.117 0.025 0.000 1.104 294 I CA 0.829 62.143 61.300 0.024 0.000 1.397 294 I CB -0.457 37.554 38.000 0.019 0.000 1.072 294 I HN 0.324 nan 8.210 nan 0.000 0.417 295 L N 0.005 121.244 121.223 0.028 0.000 2.129 295 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 295 L C 2.454 179.339 176.870 0.024 0.000 1.087 295 L CA 2.338 57.191 54.840 0.021 0.000 0.757 295 L CB -0.562 41.508 42.059 0.019 0.000 0.896 295 L HN 0.523 nan 8.230 nan 0.000 0.434 296 T N -5.118 109.459 114.554 0.038 0.000 3.023 296 T HA 0.328 4.678 4.350 -0.000 0.000 0.249 296 T C 1.284 176.009 174.700 0.041 0.000 1.050 296 T CA 0.292 62.418 62.100 0.043 0.000 1.088 296 T CB 0.274 69.180 68.868 0.063 0.000 0.946 296 T HN 0.448 nan 8.240 nan 0.000 0.480 297 G N 0.929 109.751 108.800 0.037 0.000 2.255 297 G HA2 0.166 4.126 3.960 -0.000 0.000 0.239 297 G HA3 0.166 4.126 3.960 -0.000 0.000 0.239 297 G C 0.214 175.135 174.900 0.035 0.000 1.083 297 G CA -0.311 44.809 45.100 0.032 0.000 0.826 297 G HN 0.942 nan 8.290 nan 0.000 0.493 315 D N 3.507 123.900 120.400 -0.011 0.000 2.263 315 D HA -0.138 4.502 4.640 -0.000 0.000 0.208 315 D C 1.470 177.775 176.300 0.008 0.000 0.971 315 D CA 2.040 56.044 54.000 0.006 0.000 0.867 315 D CB -0.380 40.422 40.800 0.003 0.000 0.929 315 D HN 0.664 nan 8.370 nan 0.000 0.492 316 M N -0.148 119.451 119.600 -0.002 0.000 2.869 316 M HA 0.415 4.895 4.480 -0.000 0.000 0.338 316 M C -0.443 175.860 176.300 0.005 0.000 1.227 316 M CA -0.595 54.706 55.300 0.003 0.000 0.946 316 M CB 0.698 33.298 32.600 -0.001 0.000 1.299 316 M HN 0.076 nan 8.290 nan 0.000 0.518 317 L N -0.623 120.608 121.223 0.014 0.000 2.333 317 L HA 1.067 5.407 4.340 -0.000 0.000 0.263 317 L C -0.232 176.674 176.870 0.060 0.000 1.014 317 L CA -0.689 54.168 54.840 0.028 0.000 0.820 317 L CB 1.916 43.982 42.059 0.011 0.000 1.352 317 L HN 0.239 nan 8.230 nan 0.000 0.421 318 G N 1.724 110.566 108.800 0.070 0.000 2.448 318 G HA2 0.627 4.587 3.960 -0.000 0.000 0.285 318 G HA3 0.627 4.587 3.960 -0.000 0.000 0.285 318 G C -0.893 174.068 174.900 0.102 0.000 1.176 318 G CA -0.603 44.541 45.100 0.075 0.000 0.852 318 G HN 0.726 nan 8.290 nan 0.000 0.530 319 R N -0.552 119.993 120.500 0.076 0.000 2.867 319 R HA 0.764 5.104 4.340 -0.000 0.000 0.268 319 R C -0.874 175.446 176.300 0.033 0.000 1.014 319 R CA -0.602 55.535 56.100 0.062 0.000 0.946 319 R CB 2.508 32.842 30.300 0.056 0.000 1.208 319 R HN 0.794 nan 8.270 nan 0.000 0.477 320 A N 1.174 124.000 122.820 0.010 0.000 2.532 320 A HA 0.257 4.577 4.320 -0.000 0.000 0.296 320 A C -0.213 177.361 177.584 -0.017 0.000 1.058 320 A CA -0.693 51.344 52.037 -0.000 0.000 0.729 320 A CB 1.686 20.690 19.000 0.007 0.000 1.285 320 A HN 0.745 nan 8.150 nan 0.000 0.396 321 K N 0.909 121.299 120.400 -0.017 0.000 2.063 321 K HA -0.057 4.263 4.320 -0.000 0.000 0.208 321 K C 0.590 177.177 176.600 -0.023 0.000 1.048 321 K CA 1.934 58.209 56.287 -0.022 0.000 0.928 321 K CB 0.045 32.535 32.500 -0.017 0.000 0.713 321 K HN 0.501 nan 8.250 nan 0.000 0.442 322 K N -0.369 120.019 120.400 -0.019 0.000 2.527 322 K HA 0.349 4.669 4.320 -0.000 0.000 0.260 322 K C -1.849 174.744 176.600 -0.011 0.000 0.937 322 K CA -0.795 55.483 56.287 -0.015 0.000 0.826 322 K CB 2.400 34.892 32.500 -0.014 0.000 1.359 322 K HN -0.163 nan 8.250 nan 0.000 0.434 323 V N 1.604 121.519 119.914 0.002 0.000 2.577 323 V HA 0.259 4.379 4.120 -0.000 0.000 0.294 323 V C -0.445 175.669 176.094 0.033 0.000 1.052 323 V CA -0.777 61.532 62.300 0.015 0.000 0.891 323 V CB 1.716 33.564 31.823 0.041 0.000 1.017 323 V HN 0.761 nan 8.190 nan 0.000 0.436 324 S N 5.473 121.188 115.700 0.025 0.000 2.525 324 S HA 0.842 5.312 4.470 -0.000 0.000 0.290 324 S C -0.690 173.955 174.600 0.075 0.000 1.152 324 S CA -0.422 57.806 58.200 0.046 0.000 1.072 324 S CB 0.777 63.993 63.200 0.026 0.000 1.027 324 S HN 0.547 nan 8.310 nan 0.000 0.500 325 I N 3.997 124.640 120.570 0.121 0.000 2.545 325 I HA 0.473 4.642 4.170 -0.000 0.000 0.292 325 I C 0.024 176.265 176.117 0.207 0.000 1.040 325 I CA -0.854 60.549 61.300 0.171 0.000 1.068 325 I CB 2.233 40.383 38.000 0.250 0.000 1.251 325 I HN 0.550 nan 8.210 nan 0.000 0.424 326 N N 3.140 121.898 118.700 0.097 0.000 3.294 326 N HA 0.395 5.135 4.740 -0.000 0.000 0.355 326 N C 0.612 175.879 175.510 -0.406 0.000 1.497 326 N CA -0.615 52.449 53.050 0.024 0.000 0.707 326 N CB 1.379 39.866 38.487 0.001 0.000 1.732 326 N HN 0.441 nan 8.380 nan 0.000 0.640 327 K N 0.021 120.197 120.400 -0.373 0.000 2.001 327 K HA -0.034 4.286 4.320 -0.000 0.000 0.208 327 K C -0.270 176.096 176.600 -0.391 0.000 1.048 327 K CA 1.551 57.511 56.287 -0.544 0.000 0.932 327 K CB 0.067 32.438 32.500 -0.214 0.000 0.715 327 K HN 0.565 nan 8.250 nan 0.000 0.437 328 D N -0.848 119.433 120.400 -0.198 0.000 2.673 328 D HA 0.112 4.752 4.640 -0.000 0.000 0.278 328 D C -0.619 175.651 176.300 -0.051 0.000 1.393 328 D CA -0.228 53.704 54.000 -0.113 0.000 0.805 328 D CB 0.208 40.967 40.800 -0.069 0.000 1.110 328 D HN -0.024 nan 8.370 nan 0.000 0.476 329 N N 0.291 118.961 118.700 -0.050 0.000 2.521 329 N HA 0.188 4.928 4.740 -0.000 0.000 0.269 329 N C -1.631 173.894 175.510 0.024 0.000 1.079 329 N CA -0.075 52.978 53.050 0.003 0.000 0.980 329 N CB 2.556 41.040 38.487 -0.006 0.000 1.667 329 N HN -0.136 nan 8.380 nan 0.000 0.498 330 T N 1.218 115.816 114.554 0.073 0.000 2.848 330 T HA 0.513 4.863 4.350 -0.000 0.000 0.285 330 T C -0.501 174.149 174.700 -0.082 0.000 0.995 330 T CA -0.254 61.896 62.100 0.083 0.000 0.970 330 T CB 1.559 70.591 68.868 0.274 0.000 0.976 330 T HN 0.263 nan 8.240 nan 0.000 0.441 331 T N 3.490 117.991 114.554 -0.089 0.000 2.829 331 T HA 0.605 4.955 4.350 -0.000 0.000 0.280 331 T C -0.161 174.449 174.700 -0.152 0.000 0.999 331 T CA -0.573 61.425 62.100 -0.169 0.000 0.983 331 T CB 0.846 69.656 68.868 -0.097 0.000 0.968 331 T HN 0.446 nan 8.240 nan 0.000 0.446 332 I N 3.646 124.083 120.570 -0.222 0.000 2.428 332 I HA 0.290 4.460 4.170 -0.000 0.000 0.279 332 I C -0.069 175.986 176.117 -0.102 0.000 1.040 332 I CA -0.977 60.241 61.300 -0.137 0.000 1.171 332 I CB 1.099 39.007 38.000 -0.153 0.000 1.312 332 I HN 0.399 nan 8.210 nan 0.000 0.470 333 V N 2.360 122.236 119.914 -0.064 0.000 2.567 333 V HA 0.414 4.534 4.120 -0.000 0.000 0.289 333 V C 0.423 176.497 176.094 -0.034 0.000 1.049 333 V CA -0.674 61.597 62.300 -0.049 0.000 0.969 333 V CB 1.283 33.084 31.823 -0.037 0.000 0.995 333 V HN 0.805 nan 8.190 nan 0.000 0.471 334 D N 2.474 122.856 120.400 -0.029 0.000 3.508 334 D HA -0.127 4.513 4.640 -0.000 0.000 0.232 334 D C 0.969 177.260 176.300 -0.015 0.000 1.131 334 D CA 1.129 55.118 54.000 -0.020 0.000 1.040 334 D CB -0.519 40.271 40.800 -0.016 0.000 0.879 334 D HN 1.050 nan 8.370 nan 0.000 0.407 335 G N 1.676 110.468 108.800 -0.013 0.000 2.781 335 G HA2 0.390 4.350 3.960 -0.000 0.000 0.157 335 G HA3 0.390 4.350 3.960 -0.000 0.000 0.157 335 G C 0.897 175.801 174.900 0.005 0.000 1.823 335 G CA 2.088 47.187 45.100 -0.002 0.000 0.932 335 G HN 1.119 nan 8.290 nan 0.000 0.398 336 A N -2.487 120.339 122.820 0.011 0.000 2.249 336 A HA 0.521 4.841 4.320 -0.000 0.000 0.157 336 A C 1.352 178.946 177.584 0.015 0.000 1.879 336 A CA 0.980 53.026 52.037 0.015 0.000 1.424 336 A CB -0.694 18.321 19.000 0.025 0.000 1.616 336 A HN 1.449 nan 8.150 nan 0.000 0.377 337 G N 0.293 109.103 108.800 0.016 0.000 2.771 337 G HA2 0.392 4.352 3.960 -0.000 0.000 0.242 337 G HA3 0.392 4.352 3.960 -0.000 0.000 0.242 337 G C -0.328 174.578 174.900 0.010 0.000 1.233 337 G CA 0.232 45.341 45.100 0.014 0.000 0.858 337 G HN 0.209 nan 8.290 nan 0.000 0.591 338 E N -0.340 119.866 120.200 0.009 0.000 2.179 338 E HA 0.277 4.627 4.350 -0.000 0.000 0.275 338 E C 1.273 177.877 176.600 0.005 0.000 0.945 338 E CA -0.743 55.661 56.400 0.007 0.000 0.792 338 E CB 1.562 31.266 29.700 0.008 0.000 1.125 338 E HN 0.412 nan 8.360 nan 0.000 0.397 339 K N 1.728 122.130 120.400 0.003 0.000 2.163 339 K HA -0.317 4.003 4.320 -0.000 0.000 0.210 339 K C 1.543 178.145 176.600 0.003 0.000 1.048 339 K CA 1.729 58.018 56.287 0.002 0.000 0.928 339 K CB -0.355 32.146 32.500 0.001 0.000 0.716 339 K HN 0.505 nan 8.250 nan 0.000 0.459 340 A N 1.703 124.526 122.820 0.004 0.000 1.835 340 A HA -0.228 4.092 4.320 -0.000 0.000 0.215 340 A C 2.197 179.784 177.584 0.005 0.000 1.199 340 A CA 1.875 53.914 52.037 0.004 0.000 0.615 340 A CB -0.596 18.407 19.000 0.005 0.000 0.838 340 A HN 0.340 nan 8.150 nan 0.000 0.444 341 E N -0.222 119.982 120.200 0.007 0.000 2.209 341 E HA -0.136 4.214 4.350 -0.000 0.000 0.196 341 E C 1.595 178.200 176.600 0.008 0.000 0.993 341 E CA 1.248 57.653 56.400 0.008 0.000 0.819 341 E CB -0.320 29.386 29.700 0.010 0.000 0.745 341 E HN 0.680 nan 8.360 nan 0.000 0.477 342 I N -0.217 120.357 120.570 0.006 0.000 2.584 342 I HA -0.109 4.061 4.170 -0.000 0.000 0.255 342 I C 1.904 178.024 176.117 0.004 0.000 1.145 342 I CA 0.782 62.085 61.300 0.005 0.000 1.462 342 I CB -0.030 37.972 38.000 0.003 0.000 1.102 342 I HN 0.034 nan 8.210 nan 0.000 0.433 343 E N 0.821 121.023 120.200 0.003 0.000 2.274 343 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 343 E C 2.220 178.823 176.600 0.004 0.000 0.996 343 E CA 0.915 57.317 56.400 0.003 0.000 0.840 343 E CB 0.005 29.706 29.700 0.002 0.000 0.772 343 E HN 0.483 nan 8.360 nan 0.000 0.491 344 A N 1.325 124.148 122.820 0.005 0.000 1.854 344 A HA -0.145 4.174 4.320 -0.000 0.000 0.214 344 A C 1.956 179.544 177.584 0.006 0.000 1.192 344 A CA 0.917 52.958 52.037 0.005 0.000 0.611 344 A CB -0.180 18.824 19.000 0.006 0.000 0.832 344 A HN 0.030 nan 8.150 nan 0.000 0.442 345 R N -0.013 120.491 120.500 0.007 0.000 2.080 345 R HA -0.122 4.218 4.340 -0.000 0.000 0.236 345 R C 2.041 178.345 176.300 0.007 0.000 1.137 345 R CA 1.615 57.720 56.100 0.008 0.000 0.943 345 R CB -1.686 28.620 30.300 0.009 0.000 0.846 345 R HN 0.397 nan 8.270 nan 0.000 0.431 346 V N 1.928 121.846 119.914 0.006 0.000 2.469 346 V HA -0.243 3.877 4.120 -0.000 0.000 0.251 346 V C 2.765 178.862 176.094 0.005 0.000 1.064 346 V CA 2.085 64.388 62.300 0.005 0.000 1.066 346 V CB -0.813 31.012 31.823 0.003 0.000 0.667 346 V HN 0.484 nan 8.190 nan 0.000 0.461 347 S N -0.297 115.406 115.700 0.005 0.000 2.371 347 S HA -0.248 4.222 4.470 -0.000 0.000 0.224 347 S C 1.948 176.551 174.600 0.005 0.000 1.029 347 S CA 1.433 59.636 58.200 0.004 0.000 0.978 347 S CB -0.290 62.913 63.200 0.004 0.000 0.833 347 S HN 0.569 nan 8.310 nan 0.000 0.466 348 Q N 1.141 120.944 119.800 0.006 0.000 2.020 348 Q HA 0.116 4.456 4.340 -0.000 0.000 0.202 348 Q C 2.199 178.204 176.000 0.008 0.000 0.982 348 Q CA 2.052 57.859 55.803 0.007 0.000 0.838 348 Q CB -0.566 28.177 28.738 0.008 0.000 0.899 348 Q HN 0.682 nan 8.270 nan 0.000 0.423 349 I N 0.008 120.583 120.570 0.009 0.000 2.208 349 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 349 I C 2.328 178.451 176.117 0.009 0.000 1.097 349 I CA 1.230 62.536 61.300 0.010 0.000 1.363 349 I CB -0.252 37.755 38.000 0.010 0.000 1.051 349 I HN 0.107 nan 8.210 nan 0.000 0.413 350 R N 0.430 120.934 120.500 0.007 0.000 2.082 350 R HA -0.177 4.163 4.340 -0.000 0.000 0.234 350 R C 2.454 178.758 176.300 0.006 0.000 1.136 350 R CA 1.484 57.588 56.100 0.006 0.000 0.935 350 R CB -0.266 30.036 30.300 0.004 0.000 0.842 350 R HN 0.368 nan 8.270 nan 0.000 0.430 351 Q N 0.183 119.986 119.800 0.006 0.000 2.226 351 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 351 Q C 2.023 178.027 176.000 0.007 0.000 0.975 351 Q CA 1.371 57.177 55.803 0.005 0.000 0.866 351 Q CB -0.066 28.675 28.738 0.005 0.000 0.915 351 Q HN 0.400 nan 8.270 nan 0.000 0.440 352 Q N 0.502 120.307 119.800 0.009 0.000 1.993 352 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 352 Q C 2.054 178.060 176.000 0.012 0.000 0.984 352 Q CA 1.254 57.064 55.803 0.011 0.000 0.837 352 Q CB -0.074 28.672 28.738 0.013 0.000 0.902 352 Q HN 0.370 nan 8.270 nan 0.000 0.423 353 I N 0.273 120.849 120.570 0.011 0.000 2.614 353 I HA -0.202 3.968 4.170 -0.000 0.000 0.258 353 I C 1.833 177.954 176.117 0.006 0.000 1.189 353 I CA 0.892 62.198 61.300 0.011 0.000 1.462 353 I CB -0.207 37.799 38.000 0.011 0.000 1.092 353 I HN 0.245 nan 8.210 nan 0.000 0.442 354 E N 0.506 120.709 120.200 0.005 0.000 2.338 354 E HA -0.170 4.180 4.350 -0.000 0.000 0.197 354 E C 1.799 178.401 176.600 0.002 0.000 1.007 354 E CA 0.687 57.089 56.400 0.003 0.000 0.849 354 E CB 0.238 29.939 29.700 0.003 0.000 0.774 354 E HN 0.427 nan 8.360 nan 0.000 0.506 355 E N -0.260 119.943 120.200 0.004 0.000 2.372 355 E HA -0.013 4.337 4.350 -0.000 0.000 0.201 355 E C 0.476 177.079 176.600 0.005 0.000 0.938 355 E CA 0.325 56.728 56.400 0.004 0.000 0.944 355 E CB 0.506 30.210 29.700 0.006 0.000 0.937 355 E HN 0.178 nan 8.360 nan 0.000 0.495 356 T N 0.653 115.211 114.554 0.008 0.000 2.792 356 T HA 0.044 4.394 4.350 -0.000 0.000 0.286 356 T C 0.908 175.609 174.700 0.000 0.000 0.970 356 T CA 0.182 62.288 62.100 0.010 0.000 1.187 356 T CB 0.712 69.589 68.868 0.016 0.000 0.915 356 T HN -0.164 nan 8.240 nan 0.000 0.529 357 T N 1.783 116.337 114.554 -0.000 0.000 3.065 357 T HA 0.123 4.473 4.350 -0.000 0.000 0.252 357 T C 1.145 175.827 174.700 -0.029 0.000 1.099 357 T CA 0.091 62.183 62.100 -0.014 0.000 1.063 357 T CB 0.093 68.956 68.868 -0.008 0.000 0.948 357 T HN 0.760 nan 8.240 nan 0.000 0.506 358 S N 3.366 119.061 115.700 -0.009 0.000 2.515 358 S HA -0.022 4.448 4.470 -0.000 0.000 0.285 358 S C 1.204 175.748 174.600 -0.093 0.000 1.265 358 S CA -0.599 57.593 58.200 -0.013 0.000 1.079 358 S CB 0.200 63.442 63.200 0.070 0.000 0.877 358 S HN 0.477 nan 8.310 nan 0.000 0.493 359 D N 4.322 124.554 120.400 -0.279 0.000 2.349 359 D HA -0.060 4.580 4.640 -0.000 0.000 0.224 359 D C 0.580 176.656 176.300 -0.373 0.000 1.029 359 D CA 0.626 54.414 54.000 -0.354 0.000 0.879 359 D CB -0.128 40.390 40.800 -0.470 0.000 0.906 359 D HN 0.688 nan 8.370 nan 0.000 0.528 360 Y N 0.797 121.105 120.300 0.012 0.000 2.331 360 Y HA 0.120 4.670 4.550 -0.000 0.000 0.282 360 Y C 2.051 177.964 175.900 0.022 0.000 1.140 360 Y CA 0.070 58.179 58.100 0.015 0.000 1.198 360 Y CB -0.562 37.906 38.460 0.012 0.000 1.159 360 Y HN -0.081 nan 8.280 nan 0.000 0.512 361 D N 1.142 121.663 120.400 0.203 0.000 2.392 361 D HA -0.091 4.549 4.640 -0.000 0.000 0.228 361 D C 1.577 177.924 176.300 0.079 0.000 1.003 361 D CA 0.341 54.417 54.000 0.126 0.000 0.917 361 D CB 0.270 41.135 40.800 0.109 0.000 0.890 361 D HN 0.434 nan 8.370 nan 0.000 0.532 362 R N 0.632 121.166 120.500 0.056 0.000 2.120 362 R HA -0.072 4.268 4.340 -0.000 0.000 0.234 362 R C 2.002 178.323 176.300 0.034 0.000 1.123 362 R CA 1.021 57.137 56.100 0.027 0.000 0.975 362 R CB -0.407 29.891 30.300 -0.004 0.000 0.866 362 R HN 0.036 nan 8.270 nan 0.000 0.446 363 E N 1.640 121.869 120.200 0.049 0.000 2.216 363 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 363 E C 1.213 177.850 176.600 0.062 0.000 0.973 363 E CA 0.584 57.015 56.400 0.050 0.000 0.851 363 E CB 0.174 29.907 29.700 0.055 0.000 0.804 363 E HN 0.466 nan 8.360 nan 0.000 0.477 364 K N 0.183 120.632 120.400 0.081 0.000 2.360 364 K HA -0.106 4.214 4.320 -0.000 0.000 0.201 364 K C 1.817 178.457 176.600 0.067 0.000 1.046 364 K CA 0.595 56.939 56.287 0.094 0.000 0.945 364 K CB 0.224 32.796 32.500 0.121 0.000 0.750 364 K HN 0.066 nan 8.250 nan 0.000 0.464 365 L N 0.082 121.336 121.223 0.052 0.000 2.467 365 L HA 0.052 4.392 4.340 -0.000 0.000 0.213 365 L C 2.069 178.955 176.870 0.028 0.000 1.053 365 L CA 0.914 55.775 54.840 0.036 0.000 0.847 365 L CB 0.171 42.251 42.059 0.034 0.000 1.075 365 L HN 0.009 nan 8.230 nan 0.000 0.479 366 Q N -0.266 119.551 119.800 0.028 0.000 2.297 366 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 366 Q C 1.699 177.711 176.000 0.021 0.000 0.962 366 Q CA 1.539 57.355 55.803 0.021 0.000 0.879 366 Q CB 0.346 29.096 28.738 0.019 0.000 0.947 366 Q HN 0.667 nan 8.270 nan 0.000 0.462 367 E N 0.263 120.480 120.200 0.029 0.000 2.122 367 E HA -0.172 4.178 4.350 -0.000 0.000 0.190 367 E C 1.685 178.299 176.600 0.022 0.000 0.977 367 E CA 0.824 57.241 56.400 0.028 0.000 0.820 367 E CB -0.218 29.507 29.700 0.042 0.000 0.770 367 E HN 0.221 nan 8.360 nan 0.000 0.462 368 R N 0.769 121.283 120.500 0.023 0.000 2.189 368 R HA 0.071 4.411 4.340 -0.000 0.000 0.218 368 R C 2.101 178.408 176.300 0.012 0.000 1.074 368 R CA 0.971 57.080 56.100 0.016 0.000 0.991 368 R CB -0.712 29.595 30.300 0.011 0.000 0.883 368 R HN 0.153 nan 8.270 nan 0.000 0.457 369 V N 0.694 120.615 119.914 0.012 0.000 2.591 369 V HA 0.052 4.172 4.120 -0.000 0.000 0.249 369 V C 2.144 178.241 176.094 0.004 0.000 1.053 369 V CA 1.570 63.876 62.300 0.009 0.000 1.068 369 V CB -0.117 31.711 31.823 0.009 0.000 0.689 369 V HN 0.523 nan 8.190 nan 0.000 0.462 370 A N -0.557 122.266 122.820 0.004 0.000 2.067 370 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 370 A C 2.030 179.610 177.584 -0.007 0.000 1.158 370 A CA 1.577 53.614 52.037 -0.001 0.000 0.661 370 A CB -0.414 18.587 19.000 0.002 0.000 0.801 370 A HN 0.529 nan 8.150 nan 0.000 0.452 371 K N -0.811 119.585 120.400 -0.006 0.000 2.515 371 K HA 0.169 4.489 4.320 -0.000 0.000 0.196 371 K C 1.275 177.863 176.600 -0.020 0.000 1.038 371 K CA 0.595 56.872 56.287 -0.018 0.000 0.967 371 K CB -0.090 32.404 32.500 -0.009 0.000 0.780 371 K HN 0.525 nan 8.250 nan 0.000 0.483 372 L N -1.926 119.291 121.223 -0.010 0.000 2.586 372 L HA 0.230 4.570 4.340 -0.000 0.000 0.204 372 L C 1.070 177.934 176.870 -0.009 0.000 1.053 372 L CA 0.097 54.932 54.840 -0.009 0.000 0.856 372 L CB 0.213 42.272 42.059 -0.001 0.000 1.192 372 L HN -0.065 nan 8.230 nan 0.000 0.484 373 A N -0.268 122.548 122.820 -0.006 0.000 2.648 373 A HA 0.477 4.797 4.320 -0.000 0.000 0.269 373 A C 1.141 178.720 177.584 -0.009 0.000 1.392 373 A CA 0.641 52.674 52.037 -0.006 0.000 1.019 373 A CB -0.767 18.231 19.000 -0.003 0.000 1.009 373 A HN 0.414 nan 8.150 nan 0.000 0.565 374 G N -1.265 107.527 108.800 -0.013 0.000 2.735 374 G HA2 0.491 4.451 3.960 -0.000 0.000 0.204 374 G HA3 0.491 4.451 3.960 -0.000 0.000 0.204 374 G C 0.840 175.729 174.900 -0.020 0.000 1.218 374 G CA 0.584 45.675 45.100 -0.016 0.000 0.612 374 G HN 1.756 nan 8.290 nan 0.000 0.913 375 G N -1.247 107.539 108.800 -0.025 0.000 2.757 375 G HA2 0.176 4.136 3.960 -0.000 0.000 0.638 375 G HA3 0.176 4.136 3.960 -0.000 0.000 0.638 375 G C -0.793 174.087 174.900 -0.034 0.000 1.344 375 G CA -0.274 44.809 45.100 -0.027 0.000 0.855 375 G HN 1.174 nan 8.290 nan 0.000 0.537 376 V N 1.028 120.921 119.914 -0.035 0.000 2.439 376 V HA 0.680 4.800 4.120 -0.000 0.000 0.277 376 V C 0.947 177.023 176.094 -0.031 0.000 1.008 376 V CA 0.015 62.292 62.300 -0.038 0.000 0.846 376 V CB 0.537 32.330 31.823 -0.049 0.000 1.031 376 V HN 2.180 nan 8.190 nan 0.000 0.441 377 A N 3.298 126.101 122.820 -0.027 0.000 2.455 377 A HA 0.598 4.918 4.320 -0.000 0.000 0.244 377 A C 0.109 177.679 177.584 -0.023 0.000 1.099 377 A CA 0.323 52.346 52.037 -0.024 0.000 0.786 377 A CB 0.820 19.806 19.000 -0.025 0.000 1.051 377 A HN 1.781 nan 8.150 nan 0.000 0.508 378 V N 2.650 122.552 119.914 -0.020 0.000 2.848 378 V HA 0.342 4.462 4.120 -0.000 0.000 0.262 378 V C -0.743 175.343 176.094 -0.013 0.000 1.061 378 V CA -0.528 61.762 62.300 -0.016 0.000 0.930 378 V CB 0.352 32.166 31.823 -0.015 0.000 1.058 378 V HN 0.737 nan 8.190 nan 0.000 0.491 379 I N 5.179 125.741 120.570 -0.013 0.000 2.683 379 I HA 0.298 4.468 4.170 -0.000 0.000 0.286 379 I C 0.690 176.810 176.117 0.006 0.000 1.175 379 I CA 0.342 61.636 61.300 -0.010 0.000 1.429 379 I CB 0.388 38.379 38.000 -0.014 0.000 1.371 379 I HN 0.543 nan 8.210 nan 0.000 0.569 380 R N 6.229 126.738 120.500 0.015 0.000 2.278 380 R HA 0.314 4.654 4.340 -0.000 0.000 0.322 380 R C -0.951 175.378 176.300 0.049 0.000 1.058 380 R CA -0.549 55.566 56.100 0.025 0.000 0.991 380 R CB 0.576 30.888 30.300 0.021 0.000 1.140 380 R HN 0.535 nan 8.270 nan 0.000 0.518 381 V N 1.109 121.054 119.914 0.051 0.000 2.614 381 V HA 0.849 4.969 4.120 -0.000 0.000 0.291 381 V C 0.507 176.634 176.094 0.055 0.000 1.049 381 V CA -0.317 62.027 62.300 0.074 0.000 1.038 381 V CB 1.139 33.000 31.823 0.064 0.000 0.980 381 V HN 0.652 nan 8.190 nan 0.000 0.481 382 G N 1.958 110.794 108.800 0.061 0.000 2.706 382 G HA2 0.819 4.779 3.960 -0.000 0.000 0.297 382 G HA3 0.819 4.779 3.960 -0.000 0.000 0.297 382 G C -0.444 174.459 174.900 0.005 0.000 1.403 382 G CA -0.150 44.968 45.100 0.030 0.000 0.954 382 G HN 1.266 nan 8.290 nan 0.000 0.500 383 G N -0.265 108.530 108.800 -0.008 0.000 3.003 383 G HA2 0.469 4.429 3.960 -0.000 0.000 0.243 383 G HA3 0.469 4.429 3.960 -0.000 0.000 0.243 383 G C 0.657 175.543 174.900 -0.024 0.000 1.176 383 G CA -0.336 44.748 45.100 -0.028 0.000 0.812 383 G HN 0.410 nan 8.290 nan 0.000 0.584 384 M N 0.351 119.935 119.600 -0.026 0.000 2.257 384 M HA 0.221 4.701 4.480 -0.000 0.000 0.260 384 M C 1.483 177.775 176.300 -0.014 0.000 1.102 384 M CA 1.484 56.771 55.300 -0.021 0.000 1.169 384 M CB -1.564 31.022 32.600 -0.024 0.000 1.323 384 M HN 0.645 nan 8.290 nan 0.000 0.447 385 T N -2.664 111.883 114.554 -0.012 0.000 2.888 385 T HA 0.377 4.727 4.350 -0.000 0.000 0.288 385 T C 0.765 175.461 174.700 -0.005 0.000 1.063 385 T CA -0.704 61.392 62.100 -0.008 0.000 1.010 385 T CB 2.295 71.158 68.868 -0.008 0.000 1.214 385 T HN 0.213 nan 8.240 nan 0.000 0.533 386 E N -0.092 120.106 120.200 -0.003 0.000 2.267 386 E HA -0.075 4.274 4.350 -0.000 0.000 0.197 386 E C 1.500 178.100 176.600 -0.000 0.000 0.998 386 E CA 1.030 57.430 56.400 -0.001 0.000 0.830 386 E CB -0.396 29.304 29.700 -0.000 0.000 0.751 386 E HN 0.638 nan 8.360 nan 0.000 0.491 387 I N 0.058 120.626 120.570 -0.002 0.000 3.444 387 I HA -0.109 4.061 4.170 -0.000 0.000 0.287 387 I C 1.842 177.956 176.117 -0.004 0.000 1.302 387 I CA 0.651 61.950 61.300 -0.002 0.000 1.368 387 I CB 0.005 38.003 38.000 -0.003 0.000 1.048 387 I HN -0.014 nan 8.210 nan 0.000 0.487 388 E N 0.213 120.410 120.200 -0.005 0.000 2.290 388 E HA 0.031 4.381 4.350 -0.000 0.000 0.195 388 E C 2.167 178.766 176.600 -0.002 0.000 0.938 388 E CA 0.218 56.613 56.400 -0.008 0.000 1.018 388 E CB 0.207 29.897 29.700 -0.016 0.000 1.042 388 E HN 0.072 nan 8.360 nan 0.000 0.483 389 V N 2.304 122.219 119.914 0.001 0.000 2.282 389 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 389 V C 1.957 178.058 176.094 0.012 0.000 1.057 389 V CA 1.868 64.173 62.300 0.009 0.000 1.032 389 V CB -0.442 31.386 31.823 0.008 0.000 0.645 389 V HN 0.208 nan 8.190 nan 0.000 0.447 390 K N -0.437 119.968 120.400 0.008 0.000 2.362 390 K HA -0.153 4.166 4.320 -0.000 0.000 0.200 390 K C 2.136 178.743 176.600 0.011 0.000 1.046 390 K CA 0.909 57.202 56.287 0.010 0.000 0.952 390 K CB -0.046 32.458 32.500 0.007 0.000 0.753 390 K HN 0.544 nan 8.250 nan 0.000 0.466 391 E N 1.523 121.729 120.200 0.009 0.000 2.075 391 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 391 E C 1.824 178.433 176.600 0.015 0.000 0.969 391 E CA 0.577 56.983 56.400 0.009 0.000 0.815 391 E CB 0.214 29.917 29.700 0.004 0.000 0.776 391 E HN 0.153 nan 8.360 nan 0.000 0.457 392 R N 0.596 121.107 120.500 0.019 0.000 2.148 392 R HA -0.013 4.327 4.340 -0.000 0.000 0.223 392 R C 2.509 178.834 176.300 0.040 0.000 1.088 392 R CA 0.712 56.832 56.100 0.033 0.000 0.985 392 R CB -0.045 30.279 30.300 0.040 0.000 0.880 392 R HN 0.015 nan 8.270 nan 0.000 0.451 393 K N 0.813 121.232 120.400 0.032 0.000 2.211 393 K HA -0.148 4.172 4.320 -0.000 0.000 0.203 393 K C 0.705 177.320 176.600 0.024 0.000 1.050 393 K CA 1.334 57.638 56.287 0.029 0.000 0.945 393 K CB 0.176 32.689 32.500 0.022 0.000 0.732 393 K HN 0.122 nan 8.250 nan 0.000 0.451 394 D N -0.006 120.407 120.400 0.022 0.000 2.194 394 D HA -0.087 4.553 4.640 -0.000 0.000 0.204 394 D C 2.008 178.320 176.300 0.020 0.000 0.964 394 D CA 0.721 54.732 54.000 0.018 0.000 0.846 394 D CB 0.083 40.892 40.800 0.015 0.000 0.962 394 D HN 0.142 nan 8.370 nan 0.000 0.490 395 R N 0.515 121.030 120.500 0.025 0.000 2.073 395 R HA -0.039 4.301 4.340 -0.000 0.000 0.229 395 R C 2.211 178.530 176.300 0.030 0.000 1.120 395 R CA 0.660 56.776 56.100 0.028 0.000 0.967 395 R CB -0.233 30.088 30.300 0.034 0.000 0.862 395 R HN -0.066 nan 8.270 nan 0.000 0.436 396 V N 0.959 120.895 119.914 0.037 0.000 2.307 396 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 396 V C 1.822 177.927 176.094 0.019 0.000 1.045 396 V CA 2.084 64.403 62.300 0.032 0.000 1.024 396 V CB -0.468 31.379 31.823 0.040 0.000 0.651 396 V HN 0.391 nan 8.190 nan 0.000 0.449 397 D N -0.380 120.031 120.400 0.018 0.000 2.178 397 D HA -0.175 4.465 4.640 -0.000 0.000 0.201 397 D C 1.824 178.131 176.300 0.012 0.000 0.980 397 D CA 1.184 55.192 54.000 0.013 0.000 0.842 397 D CB -0.088 40.720 40.800 0.014 0.000 0.948 397 D HN 0.394 nan 8.370 nan 0.000 0.472 398 D N -0.971 119.438 120.400 0.014 0.000 2.194 398 D HA 0.071 4.711 4.640 -0.000 0.000 0.204 398 D C 1.741 178.048 176.300 0.011 0.000 0.964 398 D CA 0.933 54.940 54.000 0.012 0.000 0.846 398 D CB 0.048 40.856 40.800 0.012 0.000 0.962 398 D HN 0.157 nan 8.370 nan 0.000 0.490 399 A N 0.023 122.851 122.820 0.013 0.000 2.021 399 A HA 0.042 4.362 4.320 -0.000 0.000 0.216 399 A C 1.953 179.541 177.584 0.007 0.000 1.163 399 A CA 0.352 52.396 52.037 0.012 0.000 0.676 399 A CB -0.374 18.636 19.000 0.016 0.000 0.818 399 A HN 0.285 nan 8.150 nan 0.000 0.453 400 L N -0.610 120.616 121.223 0.005 0.000 2.478 400 L HA 0.092 4.432 4.340 -0.000 0.000 0.223 400 L C 1.457 178.328 176.870 0.002 0.000 1.140 400 L CA 1.305 56.145 54.840 0.000 0.000 0.842 400 L CB -0.345 41.712 42.059 -0.003 0.000 0.953 400 L HN 0.336 nan 8.230 nan 0.000 0.452 401 N N -0.597 118.106 118.700 0.004 0.000 2.409 401 N HA 0.062 4.802 4.740 -0.000 0.000 0.174 401 N C 1.664 177.178 175.510 0.006 0.000 1.037 401 N CA 0.864 53.917 53.050 0.005 0.000 0.898 401 N CB 0.359 38.849 38.487 0.006 0.000 1.010 401 N HN 0.506 nan 8.380 nan 0.000 0.445 402 A N 0.261 123.086 122.820 0.007 0.000 1.970 402 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 402 A C 2.198 179.789 177.584 0.011 0.000 1.170 402 A CA 1.298 53.341 52.037 0.009 0.000 0.645 402 A CB -0.565 18.441 19.000 0.010 0.000 0.816 402 A HN 0.196 nan 8.150 nan 0.000 0.447 403 T N -0.662 113.898 114.554 0.009 0.000 2.732 403 T HA -0.089 4.261 4.350 -0.000 0.000 0.261 403 T C 2.018 176.723 174.700 0.008 0.000 1.040 403 T CA 1.296 63.401 62.100 0.010 0.000 1.145 403 T CB -0.242 68.629 68.868 0.004 0.000 0.866 403 T HN 0.467 nan 8.240 nan 0.000 0.427 404 R N 0.967 121.469 120.500 0.004 0.000 2.211 404 R HA -0.057 4.283 4.340 -0.000 0.000 0.240 404 R C 2.100 178.403 176.300 0.006 0.000 1.144 404 R CA 1.257 57.358 56.100 0.003 0.000 0.992 404 R CB -0.234 30.066 30.300 0.000 0.000 0.869 404 R HN 0.423 nan 8.270 nan 0.000 0.462 405 A N -1.058 121.767 122.820 0.009 0.000 2.140 405 A HA 0.280 4.600 4.320 -0.000 0.000 0.209 405 A C 1.943 179.537 177.584 0.016 0.000 1.181 405 A CA 0.560 52.604 52.037 0.011 0.000 0.824 405 A CB 0.069 19.075 19.000 0.010 0.000 0.879 405 A HN 0.372 nan 8.150 nan 0.000 0.480 406 A N 0.205 123.037 122.820 0.018 0.000 1.970 406 A HA 0.092 4.412 4.320 -0.000 0.000 0.216 406 A C 2.127 179.726 177.584 0.025 0.000 1.170 406 A CA 1.652 53.705 52.037 0.027 0.000 0.645 406 A CB -0.886 18.133 19.000 0.031 0.000 0.816 406 A HN 1.084 nan 8.150 nan 0.000 0.447 407 V N -2.671 117.253 119.914 0.017 0.000 3.041 407 V HA -0.142 3.978 4.120 -0.000 0.000 0.260 407 V C 1.995 178.096 176.094 0.013 0.000 1.105 407 V CA 2.014 64.322 62.300 0.014 0.000 1.125 407 V CB -0.794 31.033 31.823 0.007 0.000 0.730 407 V HN 0.508 nan 8.190 nan 0.000 0.479 408 Q N 0.838 120.647 119.800 0.014 0.000 2.049 408 Q HA -0.029 4.311 4.340 -0.000 0.000 0.198 408 Q C 1.820 177.829 176.000 0.016 0.000 0.971 408 Q CA 2.194 58.005 55.803 0.013 0.000 0.833 408 Q CB 0.073 28.819 28.738 0.012 0.000 0.896 408 Q HN 0.833 nan 8.270 nan 0.000 0.434 409 E N -1.662 118.550 120.200 0.020 0.000 2.715 409 E HA 0.303 4.653 4.350 -0.000 0.000 0.224 409 E C 0.011 176.630 176.600 0.032 0.000 0.962 409 E CA 0.145 56.559 56.400 0.024 0.000 1.145 409 E CB 1.678 31.392 29.700 0.023 0.000 1.083 409 E HN 0.300 nan 8.360 nan 0.000 0.506 410 G N 2.152 110.973 108.800 0.035 0.000 2.631 410 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.504 410 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.504 410 G C -0.601 174.340 174.900 0.068 0.000 1.306 410 G CA -0.437 44.693 45.100 0.049 0.000 0.897 410 G HN 0.216 nan 8.290 nan 0.000 0.520 411 I N -2.837 117.797 120.570 0.107 0.000 2.740 411 I HA 0.945 5.115 4.170 -0.000 0.000 0.303 411 I C -0.040 176.213 176.117 0.227 0.000 1.044 411 I CA -1.478 59.908 61.300 0.144 0.000 1.064 411 I CB 2.128 40.232 38.000 0.172 0.000 1.249 411 I HN 1.261 nan 8.210 nan 0.000 0.433 412 V N 4.829 124.829 119.914 0.143 0.000 3.147 412 V HA 0.556 4.676 4.120 -0.000 0.000 0.306 412 V C -0.286 175.676 176.094 -0.220 0.000 1.209 412 V CA -0.741 61.611 62.300 0.087 0.000 1.023 412 V CB 2.500 34.364 31.823 0.068 0.000 1.059 412 V HN 0.959 nan 8.190 nan 0.000 0.435 413 V N 3.234 122.838 119.914 -0.518 0.000 2.726 413 V HA 0.462 4.582 4.120 -0.000 0.000 0.304 413 V C 0.891 176.827 176.094 -0.262 0.000 1.115 413 V CA 0.977 62.939 62.300 -0.562 0.000 1.264 413 V CB -0.612 30.957 31.823 -0.424 0.000 0.867 413 V HN 1.249 nan 8.190 nan 0.000 0.498 414 G N 2.439 111.104 108.800 -0.225 0.000 2.543 414 G HA2 0.604 4.564 3.960 -0.000 0.000 0.267 414 G HA3 0.604 4.564 3.960 -0.000 0.000 0.267 414 G C 0.943 175.769 174.900 -0.123 0.000 1.406 414 G CA -0.476 44.543 45.100 -0.135 0.000 1.048 414 G HN 2.297 nan 8.290 nan 0.000 0.548 415 G N -2.250 106.492 108.800 -0.097 0.000 2.148 415 G HA2 0.231 4.191 3.960 -0.000 0.000 0.254 415 G HA3 0.231 4.191 3.960 -0.000 0.000 0.254 415 G C 1.450 176.313 174.900 -0.063 0.000 0.981 415 G CA 1.077 46.125 45.100 -0.087 0.000 0.670 415 G HN 2.508 nan 8.290 nan 0.000 0.528 416 G N -2.463 106.303 108.800 -0.057 0.000 2.160 416 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.251 416 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.251 416 G C 1.107 175.984 174.900 -0.039 0.000 1.008 416 G CA 1.124 46.200 45.100 -0.041 0.000 0.724 416 G HN 1.552 nan 8.290 nan 0.000 0.514 417 V N -0.264 119.619 119.914 -0.052 0.000 2.725 417 V HA 0.221 4.341 4.120 -0.000 0.000 0.247 417 V C 3.061 179.141 176.094 -0.023 0.000 1.058 417 V CA 2.083 64.359 62.300 -0.040 0.000 1.080 417 V CB -0.638 31.146 31.823 -0.064 0.000 0.713 417 V HN 0.832 nan 8.190 nan 0.000 0.465 418 A N 0.786 123.585 122.820 -0.035 0.000 1.903 418 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 418 A C 2.144 179.730 177.584 0.003 0.000 1.191 418 A CA 2.021 54.050 52.037 -0.014 0.000 0.638 418 A CB -0.635 18.353 19.000 -0.020 0.000 0.823 418 A HN 0.381 nan 8.150 nan 0.000 0.451 419 L N -0.465 120.756 121.223 -0.003 0.000 2.017 419 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 419 L C 2.673 179.549 176.870 0.010 0.000 1.073 419 L CA 1.555 56.397 54.840 0.003 0.000 0.745 419 L CB -1.235 40.822 42.059 -0.003 0.000 0.894 419 L HN 0.232 nan 8.230 nan 0.000 0.432 420 V N -0.837 119.082 119.914 0.009 0.000 2.490 420 V HA -0.245 3.875 4.120 -0.000 0.000 0.250 420 V C 2.623 178.737 176.094 0.033 0.000 1.061 420 V CA 1.132 63.443 62.300 0.018 0.000 1.064 420 V CB -0.436 31.398 31.823 0.018 0.000 0.670 420 V HN 0.479 nan 8.190 nan 0.000 0.461 421 Q N 0.354 120.177 119.800 0.038 0.000 2.016 421 Q HA -0.091 4.249 4.340 -0.000 0.000 0.200 421 Q C 2.475 178.503 176.000 0.046 0.000 0.978 421 Q CA 1.913 57.748 55.803 0.054 0.000 0.833 421 Q CB -1.009 27.766 28.738 0.062 0.000 0.895 421 Q HN 0.638 nan 8.270 nan 0.000 0.427 422 G N 0.761 109.584 108.800 0.037 0.000 2.462 422 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.220 422 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.220 422 G C 1.474 176.391 174.900 0.028 0.000 1.121 422 G CA 1.024 46.144 45.100 0.033 0.000 0.758 422 G HN 0.435 nan 8.290 nan 0.000 0.559 423 A N 0.314 123.150 122.820 0.026 0.000 2.125 423 A HA 0.053 4.373 4.320 -0.000 0.000 0.219 423 A C 2.195 179.794 177.584 0.025 0.000 1.156 423 A CA 1.822 53.872 52.037 0.022 0.000 0.671 423 A CB -0.294 18.718 19.000 0.020 0.000 0.794 423 A HN 0.384 nan 8.150 nan 0.000 0.459 424 K N -0.605 119.813 120.400 0.031 0.000 2.147 424 K HA -0.048 4.272 4.320 -0.000 0.000 0.205 424 K C 1.647 178.263 176.600 0.026 0.000 1.049 424 K CA 1.175 57.481 56.287 0.032 0.000 0.936 424 K CB -0.212 32.312 32.500 0.040 0.000 0.722 424 K HN 0.300 nan 8.250 nan 0.000 0.446 425 V N 1.380 121.309 119.914 0.026 0.000 2.469 425 V HA -0.213 3.907 4.120 -0.000 0.000 0.251 425 V C 1.648 177.753 176.094 0.018 0.000 1.064 425 V CA 1.463 63.776 62.300 0.022 0.000 1.066 425 V CB -0.467 31.369 31.823 0.022 0.000 0.667 425 V HN 0.295 nan 8.190 nan 0.000 0.461 426 L N 0.034 121.267 121.223 0.017 0.000 2.675 426 L HA 0.001 4.341 4.340 -0.000 0.000 0.239 426 L C 2.238 179.116 176.870 0.013 0.000 1.151 426 L CA 0.199 55.048 54.840 0.014 0.000 0.905 426 L CB -0.562 41.505 42.059 0.013 0.000 1.057 426 L HN 0.251 nan 8.230 nan 0.000 0.435 427 E N 1.705 121.914 120.200 0.015 0.000 2.033 427 E HA -0.196 4.154 4.350 -0.000 0.000 0.199 427 E C 2.092 178.699 176.600 0.011 0.000 1.011 427 E CA 1.895 58.303 56.400 0.014 0.000 0.815 427 E CB -0.319 29.390 29.700 0.015 0.000 0.755 427 E HN 0.331 nan 8.360 nan 0.000 0.451 428 G N -0.568 108.239 108.800 0.011 0.000 3.020 428 G HA2 0.057 4.017 3.960 -0.000 0.000 0.217 428 G HA3 0.057 4.017 3.960 -0.000 0.000 0.217 428 G C 0.285 175.191 174.900 0.009 0.000 1.144 428 G CA -0.201 44.905 45.100 0.009 0.000 0.760 428 G HN 0.212 nan 8.290 nan 0.000 0.548 429 L N 1.767 122.995 121.223 0.009 0.000 2.554 429 L HA 0.384 4.724 4.340 -0.000 0.000 0.293 429 L C -0.153 176.721 176.870 0.008 0.000 1.252 429 L CA 0.303 55.149 54.840 0.009 0.000 0.862 429 L CB 0.905 42.969 42.059 0.010 0.000 1.113 429 L HN -0.034 nan 8.230 nan 0.000 0.510 430 S N 1.727 117.431 115.700 0.007 0.000 2.541 430 S HA 0.805 5.275 4.470 -0.000 0.000 0.271 430 S C -0.220 174.384 174.600 0.006 0.000 1.133 430 S CA -0.176 58.028 58.200 0.006 0.000 0.876 430 S CB 1.677 64.880 63.200 0.006 0.000 1.105 430 S HN 1.073 nan 8.310 nan 0.000 0.470 431 G N 0.367 109.170 108.800 0.006 0.000 2.601 431 G HA2 0.606 4.566 3.960 -0.000 0.000 0.317 431 G HA3 0.606 4.566 3.960 -0.000 0.000 0.317 431 G C 0.866 175.769 174.900 0.005 0.000 1.246 431 G CA -0.142 44.961 45.100 0.005 0.000 1.012 431 G HN 0.855 nan 8.290 nan 0.000 0.494 432 A N -0.258 122.564 122.820 0.005 0.000 2.178 432 A HA 0.136 4.456 4.320 -0.000 0.000 0.218 432 A C 0.970 178.557 177.584 0.004 0.000 1.157 432 A CA 1.560 53.599 52.037 0.004 0.000 0.689 432 A CB -0.708 18.294 19.000 0.004 0.000 0.787 432 A HN 0.927 nan 8.150 nan 0.000 0.465 433 N N -3.675 115.027 118.700 0.004 0.000 3.127 433 N HA 0.074 4.814 4.740 -0.000 0.000 0.239 433 N C 0.233 175.745 175.510 0.004 0.000 1.407 433 N CA 0.089 53.141 53.050 0.004 0.000 0.891 433 N CB 0.076 38.566 38.487 0.004 0.000 1.447 433 N HN -0.108 nan 8.380 nan 0.000 0.507 434 S N -0.043 115.660 115.700 0.004 0.000 2.380 434 S HA -0.226 4.244 4.470 -0.000 0.000 0.229 434 S C 0.793 175.396 174.600 0.004 0.000 1.043 434 S CA 1.891 60.093 58.200 0.004 0.000 1.038 434 S CB -0.434 62.768 63.200 0.003 0.000 0.872 434 S HN 0.660 nan 8.310 nan 0.000 0.456 435 D N 1.206 121.609 120.400 0.004 0.000 2.084 435 D HA -0.083 4.557 4.640 -0.000 0.000 0.194 435 D C 2.187 178.490 176.300 0.005 0.000 0.990 435 D CA 1.151 55.154 54.000 0.005 0.000 0.826 435 D CB -0.492 40.311 40.800 0.005 0.000 0.971 435 D HN 0.450 nan 8.370 nan 0.000 0.453 436 Q N -0.043 119.760 119.800 0.005 0.000 2.181 436 Q HA -0.152 4.188 4.340 -0.000 0.000 0.205 436 Q C 1.252 177.255 176.000 0.006 0.000 0.980 436 Q CA 1.148 56.954 55.803 0.006 0.000 0.862 436 Q CB 0.168 28.909 28.738 0.005 0.000 0.905 436 Q HN 0.227 nan 8.270 nan 0.000 0.429 437 D N -0.386 120.018 120.400 0.005 0.000 2.117 437 D HA -0.114 4.526 4.640 -0.000 0.000 0.198 437 D C 1.655 177.959 176.300 0.005 0.000 0.982 437 D CA 1.189 55.192 54.000 0.005 0.000 0.828 437 D CB -0.179 40.624 40.800 0.005 0.000 0.967 437 D HN 0.308 nan 8.370 nan 0.000 0.464 438 A N 0.871 123.694 122.820 0.005 0.000 1.883 438 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 438 A C 2.401 179.988 177.584 0.005 0.000 1.186 438 A CA 2.213 54.253 52.037 0.005 0.000 0.624 438 A CB -1.187 17.816 19.000 0.005 0.000 0.822 438 A HN 0.306 nan 8.150 nan 0.000 0.444 439 G N -0.148 108.655 108.800 0.006 0.000 2.442 439 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.219 439 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.219 439 G C 1.511 176.415 174.900 0.006 0.000 1.141 439 G CA 1.162 46.266 45.100 0.006 0.000 0.763 439 G HN 0.500 nan 8.290 nan 0.000 0.554 440 I N 1.085 121.659 120.570 0.006 0.000 2.252 440 I HA -0.120 4.050 4.170 -0.000 0.000 0.245 440 I C 3.222 179.343 176.117 0.007 0.000 1.102 440 I CA 0.909 62.213 61.300 0.007 0.000 1.385 440 I CB -0.126 37.878 38.000 0.007 0.000 1.064 440 I HN 0.248 nan 8.210 nan 0.000 0.414 441 A N 0.781 123.604 122.820 0.006 0.000 1.969 441 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 441 A C 2.274 179.861 177.584 0.005 0.000 1.169 441 A CA 1.108 53.149 52.037 0.006 0.000 0.635 441 A CB -0.664 18.339 19.000 0.005 0.000 0.810 441 A HN 0.346 nan 8.150 nan 0.000 0.445 442 I N -0.007 120.566 120.570 0.005 0.000 2.127 442 I HA -0.261 3.909 4.170 -0.000 0.000 0.241 442 I C 2.184 178.303 176.117 0.004 0.000 1.075 442 I CA 1.122 62.425 61.300 0.004 0.000 1.334 442 I CB -0.229 37.773 38.000 0.005 0.000 1.040 442 I HN 0.252 nan 8.210 nan 0.000 0.405 443 I N 0.410 120.984 120.570 0.005 0.000 2.286 443 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 443 I C 2.595 178.715 176.117 0.006 0.000 1.115 443 I CA 1.380 62.683 61.300 0.006 0.000 1.392 443 I CB -1.126 36.878 38.000 0.007 0.000 1.065 443 I HN 0.258 nan 8.210 nan 0.000 0.418 444 R N 0.731 121.235 120.500 0.007 0.000 2.159 444 R HA -0.160 4.180 4.340 -0.000 0.000 0.237 444 R C 2.236 178.541 176.300 0.007 0.000 1.131 444 R CA 1.461 57.566 56.100 0.008 0.000 0.982 444 R CB 0.024 30.329 30.300 0.009 0.000 0.868 444 R HN 0.248 nan 8.270 nan 0.000 0.453 445 R N -1.513 118.990 120.500 0.005 0.000 2.175 445 R HA 0.236 4.576 4.340 -0.000 0.000 0.202 445 R C 2.036 178.336 176.300 0.000 0.000 1.018 445 R CA 0.786 56.887 56.100 0.002 0.000 1.029 445 R CB 0.023 30.323 30.300 0.001 0.000 0.959 445 R HN 0.141 nan 8.270 nan 0.000 0.480 446 A N 1.169 123.989 122.820 0.001 0.000 1.972 446 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 446 A C 1.935 179.518 177.584 -0.002 0.000 1.169 446 A CA 1.135 53.171 52.037 -0.001 0.000 0.635 446 A CB -0.574 18.426 19.000 0.000 0.000 0.810 446 A HN 0.191 nan 8.150 nan 0.000 0.446 447 L N -0.672 120.551 121.223 0.000 0.000 2.353 447 L HA -0.148 4.192 4.340 -0.000 0.000 0.220 447 L C 1.972 178.840 176.870 -0.004 0.000 1.133 447 L CA 1.069 55.909 54.840 -0.000 0.000 0.798 447 L CB -0.429 41.633 42.059 0.005 0.000 0.922 447 L HN 0.449 nan 8.230 nan 0.000 0.445 448 E N -0.096 120.101 120.200 -0.005 0.000 2.489 448 E HA 0.015 4.365 4.350 -0.000 0.000 0.193 448 E C 2.113 178.703 176.600 -0.018 0.000 1.057 448 E CA 0.418 56.812 56.400 -0.010 0.000 0.866 448 E CB 0.177 29.872 29.700 -0.009 0.000 0.916 448 E HN 0.473 nan 8.360 nan 0.000 0.500 449 A N 2.497 125.309 122.820 -0.015 0.000 1.835 449 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 449 A C -0.296 177.275 177.584 -0.022 0.000 1.199 449 A CA 1.123 53.150 52.037 -0.017 0.000 0.615 449 A CB -1.534 17.458 19.000 -0.012 0.000 0.838 449 A HN 0.113 nan 8.150 nan 0.000 0.444 450 P HA -0.127 nan 4.420 nan 0.000 0.221 450 P C 1.619 178.902 177.300 -0.029 0.000 1.145 450 P CA 1.186 64.273 63.100 -0.022 0.000 0.795 450 P CB -0.087 31.602 31.700 -0.019 0.000 0.775 451 M N -1.264 118.316 119.600 -0.033 0.000 2.191 451 M HA -0.040 4.440 4.480 -0.000 0.000 0.262 451 M C 2.061 178.323 176.300 -0.063 0.000 1.083 451 M CA 1.461 56.735 55.300 -0.043 0.000 1.154 451 M CB 0.003 32.578 32.600 -0.041 0.000 1.344 451 M HN -0.271 nan 8.290 nan 0.000 0.431 452 R N -0.137 120.325 120.500 -0.063 0.000 2.105 452 R HA -0.223 4.117 4.340 -0.000 0.000 0.239 452 R C 2.159 178.418 176.300 -0.068 0.000 1.135 452 R CA 1.787 57.840 56.100 -0.078 0.000 0.967 452 R CB -0.462 29.803 30.300 -0.058 0.000 0.861 452 R HN 0.378 nan 8.270 nan 0.000 0.442 453 Q N 1.109 120.880 119.800 -0.047 0.000 1.993 453 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 453 Q C 1.886 177.864 176.000 -0.036 0.000 0.984 453 Q CA 1.715 57.496 55.803 -0.037 0.000 0.837 453 Q CB -0.295 28.427 28.738 -0.027 0.000 0.902 453 Q HN 0.340 nan 8.270 nan 0.000 0.423 454 I N 0.304 120.854 120.570 -0.033 0.000 2.300 454 I HA -0.352 3.818 4.170 -0.000 0.000 0.252 454 I C 2.091 178.200 176.117 -0.013 0.000 1.119 454 I CA 1.168 62.456 61.300 -0.020 0.000 1.384 454 I CB -0.426 37.564 38.000 -0.016 0.000 1.062 454 I HN 0.335 nan 8.210 nan 0.000 0.426 455 A N 0.090 122.877 122.820 -0.056 0.000 1.874 455 A HA -0.130 4.190 4.320 -0.000 0.000 0.214 455 A C 2.245 179.782 177.584 -0.079 0.000 1.189 455 A CA 1.038 53.009 52.037 -0.111 0.000 0.615 455 A CB -0.334 18.489 19.000 -0.294 0.000 0.830 455 A HN 0.304 nan 8.150 nan 0.000 0.443 456 E N 0.701 120.858 120.200 -0.071 0.000 2.058 456 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 456 E C 1.620 178.203 176.600 -0.028 0.000 0.997 456 E CA 1.241 57.612 56.400 -0.049 0.000 0.801 456 E CB -0.503 29.171 29.700 -0.043 0.000 0.746 456 E HN 0.518 nan 8.360 nan 0.000 0.450 457 N N 0.930 119.617 118.700 -0.022 0.000 2.205 457 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 457 N C 1.551 177.058 175.510 -0.006 0.000 1.015 457 N CA 1.326 54.368 53.050 -0.013 0.000 0.862 457 N CB -0.242 38.237 38.487 -0.013 0.000 0.986 457 N HN 0.171 nan 8.380 nan 0.000 0.429 458 A N -0.781 122.041 122.820 0.004 0.000 2.169 458 A HA 0.395 4.715 4.320 -0.000 0.000 0.212 458 A C 1.610 179.207 177.584 0.021 0.000 1.153 458 A CA 1.174 53.224 52.037 0.021 0.000 0.756 458 A CB -0.102 18.936 19.000 0.064 0.000 0.813 458 A HN 0.346 nan 8.150 nan 0.000 0.471 459 G N -2.053 106.750 108.800 0.004 0.000 2.201 459 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.212 459 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.212 459 G C 0.143 175.040 174.900 -0.006 0.000 0.994 459 G CA -0.022 45.079 45.100 0.002 0.000 0.644 459 G HN 0.832 nan 8.290 nan 0.000 0.508 460 V N 1.343 121.243 119.914 -0.023 0.000 2.644 460 V HA 0.503 4.623 4.120 -0.000 0.000 0.295 460 V C 0.465 176.490 176.094 -0.116 0.000 1.053 460 V CA -0.671 61.583 62.300 -0.075 0.000 0.987 460 V CB 1.807 33.524 31.823 -0.177 0.000 1.006 460 V HN 0.258 nan 8.190 nan 0.000 0.472 461 D N 3.233 123.574 120.400 -0.098 0.000 2.398 461 D HA 0.094 4.734 4.640 -0.000 0.000 0.250 461 D C 1.466 177.693 176.300 -0.122 0.000 1.287 461 D CA 0.620 54.569 54.000 -0.085 0.000 0.992 461 D CB 1.003 41.773 40.800 -0.049 0.000 1.071 461 D HN 0.728 nan 8.370 nan 0.000 0.514 462 G N 3.244 111.968 108.800 -0.127 0.000 2.581 462 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.223 462 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.223 462 G C 1.415 176.258 174.900 -0.095 0.000 1.094 462 G CA 0.963 45.981 45.100 -0.136 0.000 0.736 462 G HN 0.589 nan 8.290 nan 0.000 0.588 463 A N -0.356 122.424 122.820 -0.066 0.000 1.968 463 A HA 0.219 4.539 4.320 -0.000 0.000 0.217 463 A C 2.558 180.122 177.584 -0.034 0.000 1.169 463 A CA 1.601 53.614 52.037 -0.041 0.000 0.638 463 A CB -0.244 18.738 19.000 -0.029 0.000 0.812 463 A HN 0.258 nan 8.150 nan 0.000 0.446 464 V N -0.712 119.176 119.914 -0.044 0.000 2.302 464 V HA -0.158 3.962 4.120 -0.000 0.000 0.243 464 V C 2.532 178.622 176.094 -0.006 0.000 1.036 464 V CA 1.673 63.961 62.300 -0.021 0.000 1.020 464 V CB -0.597 31.218 31.823 -0.013 0.000 0.657 464 V HN 0.322 nan 8.190 nan 0.000 0.453 465 V N 0.631 120.498 119.914 -0.080 0.000 2.453 465 V HA -0.317 3.803 4.120 -0.000 0.000 0.252 465 V C 2.618 178.713 176.094 0.001 0.000 1.068 465 V CA 2.186 64.426 62.300 -0.099 0.000 1.070 465 V CB -1.102 30.407 31.823 -0.522 0.000 0.664 465 V HN 0.567 nan 8.190 nan 0.000 0.461 466 A N 0.209 123.012 122.820 -0.027 0.000 1.898 466 A HA 0.039 4.359 4.320 -0.000 0.000 0.214 466 A C 2.438 180.045 177.584 0.038 0.000 1.183 466 A CA 1.529 53.567 52.037 0.003 0.000 0.622 466 A CB -1.110 17.881 19.000 -0.016 0.000 0.824 466 A HN 0.504 nan 8.150 nan 0.000 0.444 467 G N -0.263 108.554 108.800 0.029 0.000 2.422 467 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 467 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 467 G C 1.689 176.626 174.900 0.062 0.000 1.146 467 G CA 1.219 46.340 45.100 0.035 0.000 0.769 467 G HN 0.547 nan 8.290 nan 0.000 0.547 468 K N -0.305 120.147 120.400 0.086 0.000 2.001 468 K HA 0.024 4.344 4.320 -0.000 0.000 0.208 468 K C 2.568 179.347 176.600 0.297 0.000 1.048 468 K CA 0.977 57.346 56.287 0.136 0.000 0.932 468 K CB -0.280 32.251 32.500 0.050 0.000 0.715 468 K HN 0.163 nan 8.250 nan 0.000 0.437 469 V N 1.253 121.334 119.914 0.278 0.000 2.594 469 V HA -0.210 3.910 4.120 -0.000 0.000 0.253 469 V C 2.218 178.437 176.094 0.209 0.000 1.069 469 V CA 1.497 63.965 62.300 0.280 0.000 1.082 469 V CB -0.467 31.433 31.823 0.127 0.000 0.680 469 V HN 0.270 nan 8.190 nan 0.000 0.469 470 R N 0.033 120.614 120.500 0.135 0.000 2.057 470 R HA -0.084 4.256 4.340 -0.000 0.000 0.229 470 R C 2.114 178.464 176.300 0.083 0.000 1.136 470 R CA 1.346 57.499 56.100 0.090 0.000 0.952 470 R CB -0.131 30.203 30.300 0.057 0.000 0.848 470 R HN 0.570 nan 8.270 nan 0.000 0.430 471 E N 0.582 120.827 120.200 0.075 0.000 2.516 471 E HA -0.031 4.319 4.350 -0.000 0.000 0.199 471 E C 0.452 177.071 176.600 0.031 0.000 1.069 471 E CA -0.162 56.262 56.400 0.040 0.000 0.876 471 E CB 0.226 29.936 29.700 0.016 0.000 0.843 471 E HN 0.078 nan 8.360 nan 0.000 0.530 472 S N -0.568 115.189 115.700 0.096 0.000 2.580 472 S HA 0.036 4.506 4.470 -0.000 0.000 0.261 472 S C 1.055 175.672 174.600 0.027 0.000 1.366 472 S CA -0.044 58.199 58.200 0.072 0.000 0.996 472 S CB 1.178 64.601 63.200 0.371 0.000 0.902 472 S HN 0.045 nan 8.310 nan 0.000 0.566 473 S N -0.011 115.678 115.700 -0.018 0.000 2.818 473 S HA 0.176 4.646 4.470 -0.000 0.000 0.251 473 S C -0.377 174.247 174.600 0.041 0.000 1.083 473 S CA -0.203 57.997 58.200 0.000 0.000 0.871 473 S CB 0.025 63.201 63.200 -0.040 0.000 0.831 473 S HN 0.871 nan 8.310 nan 0.000 0.470 474 D N 2.458 122.890 120.400 0.054 0.000 2.338 474 D HA 0.151 4.791 4.640 -0.000 0.000 0.255 474 D C 0.911 177.323 176.300 0.187 0.000 1.237 474 D CA 0.134 54.204 54.000 0.116 0.000 0.883 474 D CB 0.630 41.509 40.800 0.132 0.000 1.087 474 D HN -0.116 nan 8.370 nan 0.000 0.485 475 K N 2.771 123.261 120.400 0.151 0.000 2.520 475 K HA -0.128 4.192 4.320 -0.000 0.000 0.197 475 K C 0.740 177.457 176.600 0.194 0.000 1.044 475 K CA 0.805 57.186 56.287 0.157 0.000 0.938 475 K CB 0.024 32.602 32.500 0.129 0.000 0.767 475 K HN 0.477 nan 8.250 nan 0.000 0.481 476 A N 0.266 123.232 122.820 0.243 0.000 2.564 476 A HA 0.154 4.474 4.320 -0.000 0.000 0.279 476 A C -0.192 177.557 177.584 0.274 0.000 1.232 476 A CA -0.573 51.622 52.037 0.262 0.000 0.950 476 A CB 0.007 19.251 19.000 0.406 0.000 1.138 476 A HN 0.173 nan 8.150 nan 0.000 0.526 477 F N 0.615 120.646 119.950 0.135 0.000 2.410 477 F HA 0.640 5.167 4.527 0.000 0.000 0.349 477 F C 0.526 176.423 175.800 0.161 0.000 1.117 477 F CA 0.137 58.233 58.000 0.161 0.000 1.104 477 F CB 0.882 39.969 39.000 0.145 0.000 1.122 477 F HN 0.144 nan 8.300 nan 0.000 0.483 478 G N 4.532 112.964 108.800 -0.614 0.000 3.039 478 G HA2 0.425 4.385 3.960 -0.000 0.000 0.202 478 G HA3 0.425 4.385 3.960 -0.000 0.000 0.202 478 G C -2.101 172.503 174.900 -0.492 0.000 1.151 478 G CA -0.630 44.178 45.100 -0.487 0.000 0.836 478 G HN 0.606 nan 8.290 nan 0.000 0.598 479 F N 1.058 120.691 119.950 -0.529 0.000 2.561 479 F HA 0.649 5.176 4.527 -0.000 0.000 0.313 479 F C -1.086 174.354 175.800 -0.600 0.000 1.126 479 F CA -1.099 56.463 58.000 -0.730 0.000 0.918 479 F CB 2.283 40.829 39.000 -0.756 0.000 1.199 479 F HN 0.359 nan 8.300 nan 0.000 0.444 480 N N 4.655 122.553 118.700 -1.337 0.000 2.527 480 N HA 0.405 5.145 4.740 -0.000 0.000 0.236 480 N C 0.421 175.271 175.510 -1.101 0.000 0.999 480 N CA 0.251 52.664 53.050 -1.062 0.000 0.935 480 N CB 1.575 39.313 38.487 -1.248 0.000 1.132 480 N HN 0.751 nan 8.380 nan 0.000 0.511 481 A N 2.762 125.199 122.820 -0.638 0.000 2.070 481 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 481 A C 1.894 179.327 177.584 -0.251 0.000 1.159 481 A CA 1.231 53.094 52.037 -0.290 0.000 0.656 481 A CB -0.407 18.611 19.000 0.030 0.000 0.800 481 A HN 0.707 nan 8.150 nan 0.000 0.453 482 Q N 0.272 119.906 119.800 -0.277 0.000 2.079 482 Q HA -0.129 4.211 4.340 -0.000 0.000 0.200 482 Q C 2.008 177.898 176.000 -0.183 0.000 0.974 482 Q CA 2.779 58.471 55.803 -0.185 0.000 0.840 482 Q CB -0.474 28.167 28.738 -0.162 0.000 0.898 482 Q HN 0.675 nan 8.270 nan 0.000 0.430 483 T N -4.322 110.070 114.554 -0.270 0.000 2.971 483 T HA 0.238 4.588 4.350 -0.000 0.000 0.252 483 T C 0.184 174.727 174.700 -0.261 0.000 1.022 483 T CA 0.429 62.405 62.100 -0.207 0.000 0.980 483 T CB 0.084 68.858 68.868 -0.156 0.000 1.044 483 T HN 0.420 nan 8.240 nan 0.000 0.501 484 E N 1.385 121.293 120.200 -0.488 0.000 2.645 484 E HA -0.138 4.212 4.350 -0.000 0.000 0.282 484 E C -0.477 175.799 176.600 -0.540 0.000 1.013 484 E CA 0.610 56.670 56.400 -0.567 0.000 0.842 484 E CB -1.147 28.475 29.700 -0.130 0.000 1.396 484 E HN 0.947 nan 8.360 nan 0.000 0.404 485 E N -0.666 119.113 120.200 -0.702 0.000 2.312 485 E HA 0.491 4.841 4.350 -0.000 0.000 0.267 485 E C -0.726 175.595 176.600 -0.466 0.000 0.894 485 E CA -0.928 55.278 56.400 -0.323 0.000 0.773 485 E CB 1.086 30.771 29.700 -0.025 0.000 1.241 485 E HN 0.082 nan 8.360 nan 0.000 0.432 486 Y N 0.425 120.721 120.300 -0.007 0.000 2.354 486 Y HA 0.645 5.195 4.550 -0.000 0.000 0.322 486 Y C 1.121 177.228 175.900 0.345 0.000 1.253 486 Y CA 0.790 58.906 58.100 0.026 0.000 1.272 486 Y CB 1.978 40.569 38.460 0.218 0.000 1.255 486 Y HN 0.919 nan 8.280 nan 0.000 0.500 487 G N 0.242 109.353 108.800 0.518 0.000 2.455 487 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.223 487 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.223 487 G C -1.841 173.416 174.900 0.595 0.000 1.226 487 G CA -0.868 44.673 45.100 0.734 0.000 0.948 487 G HN 0.458 nan 8.290 nan 0.000 0.478 488 D N 0.927 121.545 120.400 0.364 0.000 2.441 488 D HA 0.326 4.966 4.640 -0.000 0.000 0.221 488 D C 1.568 178.096 176.300 0.379 0.000 1.156 488 D CA -0.580 53.589 54.000 0.282 0.000 0.896 488 D CB 1.231 42.111 40.800 0.134 0.000 1.028 488 D HN 0.238 nan 8.370 nan 0.000 0.509 489 M N 3.637 123.436 119.600 0.331 0.000 2.192 489 M HA -0.196 4.284 4.480 -0.000 0.000 0.259 489 M C 1.014 177.384 176.300 0.117 0.000 1.071 489 M CA 1.462 56.875 55.300 0.189 0.000 1.082 489 M CB -0.343 32.190 32.600 -0.111 0.000 1.373 489 M HN 0.394 nan 8.290 nan 0.000 0.408 490 F N -0.066 119.964 119.950 0.134 0.000 2.084 490 F HA -0.152 4.375 4.527 -0.000 0.000 0.296 490 F C 2.176 178.005 175.800 0.048 0.000 1.111 490 F CA 1.501 59.547 58.000 0.076 0.000 1.224 490 F CB -0.702 38.328 39.000 0.050 0.000 0.991 490 F HN 0.064 nan 8.300 nan 0.000 0.471 491 K N -0.695 119.822 120.400 0.195 0.000 2.152 491 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 491 K C 1.992 178.573 176.600 -0.031 0.000 1.048 491 K CA 1.323 57.615 56.287 0.010 0.000 0.933 491 K CB -0.656 31.765 32.500 -0.132 0.000 0.721 491 K HN 0.217 nan 8.250 nan 0.000 0.447 492 F N 0.502 120.476 119.950 0.041 0.000 2.293 492 F HA -0.047 4.480 4.527 -0.000 0.000 0.300 492 F C 1.767 177.560 175.800 -0.013 0.000 1.086 492 F CA 1.453 59.447 58.000 -0.010 0.000 1.375 492 F CB -0.265 38.700 39.000 -0.058 0.000 1.045 492 F HN 0.315 nan 8.300 nan 0.000 0.516 493 G N -0.382 108.531 108.800 0.189 0.000 2.144 493 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 493 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 493 G C -0.121 174.815 174.900 0.060 0.000 0.988 493 G CA 0.066 45.234 45.100 0.112 0.000 0.659 493 G HN 0.142 nan 8.290 nan 0.000 0.522 494 V N 2.392 122.327 119.914 0.036 0.000 2.258 494 V HA 0.581 4.701 4.120 -0.000 0.000 0.258 494 V C 0.699 176.723 176.094 -0.118 0.000 1.121 494 V CA 0.141 62.408 62.300 -0.054 0.000 0.942 494 V CB -0.048 31.709 31.823 -0.109 0.000 1.170 494 V HN 0.572 nan 8.190 nan 0.000 0.487 495 I N -0.100 120.422 120.570 -0.080 0.000 3.002 495 I HA 0.841 5.011 4.170 -0.000 0.000 0.310 495 I C -0.979 175.105 176.117 -0.055 0.000 1.087 495 I CA -0.719 60.519 61.300 -0.103 0.000 1.017 495 I CB 2.750 40.751 38.000 0.001 0.000 1.226 495 I HN 0.122 nan 8.210 nan 0.000 0.443 496 D N 2.484 122.856 120.400 -0.047 0.000 2.990 496 D HA 0.364 5.004 4.640 -0.000 0.000 0.227 496 D C -2.803 173.500 176.300 0.005 0.000 1.249 496 D CA -1.000 52.987 54.000 -0.021 0.000 0.891 496 D CB 2.868 43.646 40.800 -0.035 0.000 1.647 496 D HN 0.281 nan 8.370 nan 0.000 0.530 497 P HA 0.045 nan 4.420 nan 0.000 0.260 497 P C 0.413 177.725 177.300 0.022 0.000 1.185 497 P CA 0.053 63.168 63.100 0.024 0.000 0.763 497 P CB 0.578 32.289 31.700 0.018 0.000 0.776 498 A N 4.951 127.791 122.820 0.033 0.000 2.125 498 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 498 A C 2.001 179.598 177.584 0.022 0.000 1.156 498 A CA 1.243 53.298 52.037 0.031 0.000 0.671 498 A CB -0.842 18.184 19.000 0.044 0.000 0.794 498 A HN 0.490 nan 8.150 nan 0.000 0.459 499 K N -0.243 120.169 120.400 0.020 0.000 2.288 499 K HA -0.002 4.318 4.320 -0.000 0.000 0.201 499 K C 1.392 177.998 176.600 0.011 0.000 1.048 499 K CA 1.253 57.549 56.287 0.015 0.000 0.956 499 K CB -0.027 32.481 32.500 0.014 0.000 0.746 499 K HN 0.336 nan 8.250 nan 0.000 0.461 500 V N 0.279 120.198 119.914 0.009 0.000 2.825 500 V HA -0.095 4.025 4.120 -0.000 0.000 0.246 500 V C 1.995 178.090 176.094 0.002 0.000 1.068 500 V CA 0.653 62.956 62.300 0.004 0.000 1.088 500 V CB 0.633 32.457 31.823 0.002 0.000 0.733 500 V HN 0.011 nan 8.190 nan 0.000 0.468 501 V N 0.368 120.283 119.914 0.002 0.000 3.141 501 V HA -0.107 4.013 4.120 -0.000 0.000 0.265 501 V C 2.342 178.439 176.094 0.004 0.000 1.126 501 V CA 1.826 64.126 62.300 -0.000 0.000 1.141 501 V CB -0.710 31.111 31.823 -0.003 0.000 0.743 501 V HN 0.467 nan 8.190 nan 0.000 0.492 502 R N -0.463 120.042 120.500 0.008 0.000 2.123 502 R HA -0.035 4.305 4.340 -0.000 0.000 0.209 502 R C 2.316 178.620 176.300 0.007 0.000 1.078 502 R CA 1.249 57.354 56.100 0.009 0.000 1.028 502 R CB -0.103 30.205 30.300 0.013 0.000 0.939 502 R HN 0.434 nan 8.270 nan 0.000 0.463 503 T N 1.096 115.654 114.554 0.006 0.000 2.777 503 T HA -0.054 4.296 4.350 -0.000 0.000 0.266 503 T C 1.806 176.508 174.700 0.003 0.000 1.040 503 T CA 1.285 63.388 62.100 0.005 0.000 1.141 503 T CB -0.237 68.634 68.868 0.005 0.000 0.868 503 T HN 0.392 nan 8.240 nan 0.000 0.444 504 A N 1.589 124.410 122.820 0.002 0.000 1.873 504 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 504 A C 2.250 179.835 177.584 0.001 0.000 1.193 504 A CA 1.649 53.686 52.037 0.001 0.000 0.629 504 A CB -0.933 18.067 19.000 -0.002 0.000 0.826 504 A HN 0.434 nan 8.150 nan 0.000 0.447 505 L N -0.027 121.197 121.223 0.002 0.000 2.083 505 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 505 L C 2.149 179.022 176.870 0.004 0.000 1.083 505 L CA 2.380 57.222 54.840 0.003 0.000 0.752 505 L CB -0.558 41.504 42.059 0.005 0.000 0.899 505 L HN 0.534 nan 8.230 nan 0.000 0.433 506 E N -0.662 119.541 120.200 0.005 0.000 2.028 506 E HA -0.188 4.162 4.350 -0.000 0.000 0.190 506 E C 1.788 178.391 176.600 0.004 0.000 0.984 506 E CA 1.195 57.598 56.400 0.005 0.000 0.800 506 E CB -0.208 29.496 29.700 0.005 0.000 0.758 506 E HN 0.513 nan 8.360 nan 0.000 0.448 507 D N 0.816 121.218 120.400 0.003 0.000 2.123 507 D HA -0.152 4.488 4.640 -0.000 0.000 0.196 507 D C 1.867 178.169 176.300 0.003 0.000 0.992 507 D CA 1.336 55.337 54.000 0.003 0.000 0.833 507 D CB -0.241 40.560 40.800 0.002 0.000 0.954 507 D HN 0.150 nan 8.370 nan 0.000 0.455 508 A N 1.113 123.935 122.820 0.002 0.000 1.845 508 A HA -0.058 4.262 4.320 -0.000 0.000 0.215 508 A C 2.319 179.905 177.584 0.004 0.000 1.195 508 A CA 2.420 54.458 52.037 0.002 0.000 0.616 508 A CB -0.947 18.054 19.000 0.002 0.000 0.832 508 A HN 0.233 nan 8.150 nan 0.000 0.443 509 A N -0.719 122.104 122.820 0.004 0.000 2.125 509 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 509 A C 2.372 179.959 177.584 0.005 0.000 1.156 509 A CA 2.064 54.103 52.037 0.005 0.000 0.671 509 A CB -0.778 18.225 19.000 0.005 0.000 0.794 509 A HN 0.647 nan 8.150 nan 0.000 0.459 510 S N -0.186 115.517 115.700 0.005 0.000 2.355 510 S HA -0.141 4.329 4.470 -0.000 0.000 0.222 510 S C 2.000 176.603 174.600 0.005 0.000 1.031 510 S CA 2.090 60.293 58.200 0.005 0.000 0.993 510 S CB -0.678 62.524 63.200 0.004 0.000 0.859 510 S HN 0.910 nan 8.310 nan 0.000 0.453 511 V N 0.235 120.152 119.914 0.005 0.000 2.446 511 V HA 0.323 4.443 4.120 -0.000 0.000 0.244 511 V C 2.696 178.794 176.094 0.007 0.000 1.039 511 V CA 1.213 63.516 62.300 0.006 0.000 1.045 511 V CB -1.716 30.110 31.823 0.005 0.000 0.681 511 V HN 0.490 nan 8.190 nan 0.000 0.459 512 A N 1.513 124.337 122.820 0.006 0.000 2.042 512 A HA -0.072 4.248 4.320 -0.000 0.000 0.222 512 A C 2.292 179.881 177.584 0.009 0.000 1.167 512 A CA 2.276 54.318 52.037 0.007 0.000 0.649 512 A CB -1.395 17.609 19.000 0.006 0.000 0.809 512 A HN 0.738 nan 8.150 nan 0.000 0.457 513 G N -0.669 108.136 108.800 0.008 0.000 2.396 513 G HA2 0.001 3.961 3.960 -0.000 0.000 0.214 513 G HA3 0.001 3.961 3.960 -0.000 0.000 0.214 513 G C 1.528 176.434 174.900 0.011 0.000 1.166 513 G CA 0.737 45.843 45.100 0.009 0.000 0.793 513 G HN 0.420 nan 8.290 nan 0.000 0.533 514 L N 0.042 121.271 121.223 0.010 0.000 1.994 514 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 514 L C 2.939 179.818 176.870 0.014 0.000 1.071 514 L CA 0.721 55.567 54.840 0.011 0.000 0.745 514 L CB -0.545 41.520 42.059 0.009 0.000 0.892 514 L HN 0.168 nan 8.230 nan 0.000 0.431 515 L N -0.206 121.025 121.223 0.014 0.000 1.989 515 L HA -0.281 4.059 4.340 -0.000 0.000 0.211 515 L C 2.556 179.437 176.870 0.019 0.000 1.071 515 L CA 1.581 56.431 54.840 0.017 0.000 0.749 515 L CB -0.508 41.560 42.059 0.016 0.000 0.890 515 L HN 0.242 nan 8.230 nan 0.000 0.431 516 I N -0.064 120.515 120.570 0.016 0.000 2.399 516 I HA -0.249 3.921 4.170 -0.000 0.000 0.254 516 I C 1.713 177.841 176.117 0.019 0.000 1.146 516 I CA 1.771 63.081 61.300 0.016 0.000 1.412 516 I CB -0.378 37.630 38.000 0.013 0.000 1.076 516 I HN 0.445 nan 8.210 nan 0.000 0.432 517 T N -3.416 111.150 114.554 0.019 0.000 3.243 517 T HA 0.180 4.530 4.350 -0.000 0.000 0.264 517 T C 0.396 175.112 174.700 0.026 0.000 1.000 517 T CA -0.349 61.764 62.100 0.021 0.000 0.901 517 T CB -0.254 68.624 68.868 0.018 0.000 1.083 517 T HN -0.092 nan 8.240 nan 0.000 0.559 518 T N 2.159 116.730 114.554 0.029 0.000 2.767 518 T HA 0.341 4.690 4.350 -0.000 0.000 0.288 518 T C 0.565 175.292 174.700 0.045 0.000 0.963 518 T CA -0.554 61.567 62.100 0.034 0.000 1.019 518 T CB 1.612 70.498 68.868 0.031 0.000 0.923 518 T HN 0.119 nan 8.240 nan 0.000 0.468 519 E N 1.110 121.346 120.200 0.059 0.000 2.413 519 E HA 0.356 4.706 4.350 -0.000 0.000 0.203 519 E C 0.252 176.923 176.600 0.118 0.000 0.957 519 E CA 0.105 56.560 56.400 0.092 0.000 0.950 519 E CB 0.959 30.723 29.700 0.108 0.000 0.957 519 E HN 0.710 nan 8.360 nan 0.000 0.497 520 A N 0.662 123.517 122.820 0.057 0.000 2.574 520 A HA 0.736 5.056 4.320 -0.000 0.000 0.297 520 A C -0.973 176.575 177.584 -0.060 0.000 1.062 520 A CA -0.613 51.389 52.037 -0.058 0.000 0.686 520 A CB 1.224 20.174 19.000 -0.084 0.000 1.285 520 A HN 0.010 nan 8.150 nan 0.000 0.403 521 M N 1.709 121.263 119.600 -0.076 0.000 2.464 521 M HA 0.584 5.064 4.480 -0.000 0.000 0.308 521 M C -1.216 175.119 176.300 0.058 0.000 1.127 521 M CA -0.174 55.160 55.300 0.056 0.000 0.913 521 M CB 2.213 34.971 32.600 0.263 0.000 1.689 521 M HN 0.527 nan 8.290 nan 0.000 0.445 522 I N 2.061 122.620 120.570 -0.017 0.000 2.439 522 I HA 0.669 4.839 4.170 -0.000 0.000 0.283 522 I C -0.510 175.518 176.117 -0.148 0.000 1.023 522 I CA -0.448 60.826 61.300 -0.043 0.000 1.100 522 I CB 1.608 39.580 38.000 -0.047 0.000 1.238 522 I HN 0.798 nan 8.210 nan 0.000 0.445 523 A N 4.802 127.492 122.820 -0.217 0.000 2.384 523 A HA 0.701 5.021 4.320 -0.000 0.000 0.312 523 A C -0.555 176.938 177.584 -0.152 0.000 1.113 523 A CA -0.601 51.223 52.037 -0.354 0.000 0.779 523 A CB 1.366 19.832 19.000 -0.889 0.000 1.307 523 A HN 0.649 nan 8.150 nan 0.000 0.436 524 E N 0.894 121.018 120.200 -0.126 0.000 2.390 524 E HA 0.223 4.573 4.350 -0.000 0.000 0.261 524 E C -0.253 176.330 176.600 -0.027 0.000 1.076 524 E CA -0.071 56.294 56.400 -0.057 0.000 0.905 524 E CB 0.541 30.210 29.700 -0.051 0.000 0.984 524 E HN 0.374 nan 8.360 nan 0.000 0.427 525 K N 3.622 124.022 120.400 0.001 0.000 2.218 525 K HA 0.262 4.582 4.320 -0.000 0.000 0.276 525 K C -1.864 174.743 176.600 0.012 0.000 1.022 525 K CA -1.473 54.826 56.287 0.020 0.000 0.946 525 K CB 0.524 33.040 32.500 0.026 0.000 1.000 525 K HN 0.564 nan 8.250 nan 0.000 0.468 526 P HA 0.000 nan 4.420 nan 0.000 0.216 526 P CA 0.000 63.108 63.100 0.014 0.000 0.800 526 P CB 0.000 31.713 31.700 0.021 0.000 0.726