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 3hvt_1_B DATA FIRST_RESID 2 DATA SEQUENCE ISPIETVPVK LKPGMDGPKV KQWPLTEEKI KALVEICTEM EKEGKISKIG DATA SEQUENCE PENPYNTPVF AIKKKDSTKW RKLVDFRELN KRTQDFWEVQ LGIPHPAGLK DATA SEQUENCE KKKSVTVLDV GDAYFSVPLD EDFRKYTAFT IPSINNETPG IRYQYNVLPQ DATA SEQUENCE GWKGSPAIFQ SSMTKILEPF KKQNPDIVIY QYMDDLYVGS DLEIGQHRTK DATA SEQUENCE IEELRQHLLR WGLTTPDKKH QKEPXXXXXX XXXXXXXXXX XXXXXXXXDS DATA SEQUENCE WTVNDIQKLV GKLNWASQIY PGIKVRQLCK LLRGTKALTE VIPLTEEAEL DATA SEQUENCE ELAENREILK EPVHGVYYDP SKDLIAEIQK QGQGQWTYQI YQEPFKNLKT DATA SEQUENCE GKYARMRXXX XXDVKQLTEA VQKITTESIV IWGKTPKFKL PIQKETWETW DATA SEQUENCE WTEYWQATWI PEWEFVNTPP LVKLWYQ 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.146 176.117 0.048 0.000 1.063 2 I CA 0.000 61.324 61.300 0.041 0.000 1.566 2 I CB 0.000 38.021 38.000 0.034 0.000 1.214 3 S N 2.780 118.513 115.700 0.055 0.000 2.315 3 S HA 0.343 4.813 4.470 -0.000 0.000 0.211 3 S C -0.767 173.867 174.600 0.058 0.000 1.029 3 S CA 1.671 59.910 58.200 0.064 0.000 0.956 3 S CB -0.517 62.730 63.200 0.078 0.000 0.918 3 S HN 0.847 nan 8.310 nan 0.000 0.470 4 P HA 0.354 nan 4.420 nan 0.000 0.189 4 P C 0.003 177.341 177.300 0.063 0.000 1.123 4 P CA -0.142 62.991 63.100 0.055 0.000 0.859 4 P CB -0.166 31.561 31.700 0.045 0.000 0.717 5 I N 0.520 121.124 120.570 0.058 0.000 2.634 5 I HA 0.053 4.223 4.170 -0.000 0.000 0.284 5 I C 0.299 176.457 176.117 0.068 0.000 1.124 5 I CA 0.852 62.190 61.300 0.063 0.000 1.417 5 I CB 0.099 38.131 38.000 0.054 0.000 1.396 5 I HN 0.226 nan 8.210 nan 0.000 0.571 6 E N 3.194 123.442 120.200 0.080 0.000 3.086 6 E HA -0.010 4.340 4.350 -0.000 0.000 0.194 6 E C -0.416 176.245 176.600 0.102 0.000 1.026 6 E CA 0.002 56.453 56.400 0.085 0.000 1.394 6 E CB -0.072 29.681 29.700 0.088 0.000 1.066 6 E HN 0.817 nan 8.360 nan 0.000 0.377 7 T N -2.785 111.831 114.554 0.103 0.000 3.018 7 T HA 0.651 5.001 4.350 -0.000 0.000 0.338 7 T C 0.414 175.188 174.700 0.124 0.000 1.208 7 T CA -0.404 61.770 62.100 0.123 0.000 0.963 7 T CB 1.059 70.000 68.868 0.121 0.000 1.697 7 T HN -0.069 nan 8.240 nan 0.000 0.560 8 V N 1.717 121.721 119.914 0.149 0.000 2.823 8 V HA 0.361 4.481 4.120 -0.000 0.000 0.296 8 V C -2.593 173.639 176.094 0.230 0.000 1.250 8 V CA -1.590 60.819 62.300 0.181 0.000 0.939 8 V CB 1.996 33.947 31.823 0.213 0.000 1.062 8 V HN 0.909 nan 8.190 nan 0.000 0.433 9 P HA 0.065 nan 4.420 nan 0.000 0.245 9 P C -0.167 177.268 177.300 0.225 0.000 1.670 9 P CA 0.257 63.481 63.100 0.207 0.000 1.146 9 P CB 0.095 31.906 31.700 0.186 0.000 1.954 10 V N 3.730 123.544 119.914 -0.166 0.000 2.488 10 V HA 0.262 4.382 4.120 -0.000 0.000 0.277 10 V C 0.713 176.348 176.094 -0.765 0.000 1.046 10 V CA 0.237 61.886 62.300 -1.084 0.000 0.986 10 V CB 0.702 31.664 31.823 -1.434 0.000 0.989 10 V HN 0.315 nan 8.190 nan 0.000 0.475 11 K N 3.765 123.789 120.400 -0.626 0.000 2.509 11 K HA 0.640 4.960 4.320 -0.000 0.000 0.266 11 K C -0.997 175.543 176.600 -0.101 0.000 0.987 11 K CA -0.740 55.422 56.287 -0.209 0.000 0.868 11 K CB 2.594 35.102 32.500 0.013 0.000 1.421 11 K HN 0.535 nan 8.250 nan 0.000 0.444 12 L N 0.671 121.850 121.223 -0.074 0.000 2.357 12 L HA 0.480 4.820 4.340 -0.000 0.000 0.273 12 L C 0.872 177.567 176.870 -0.293 0.000 1.080 12 L CA -0.991 53.766 54.840 -0.138 0.000 0.803 12 L CB 0.583 42.506 42.059 -0.227 0.000 1.174 12 L HN 0.454 nan 8.230 nan 0.000 0.443 13 K N 2.021 122.020 120.400 -0.668 0.000 2.518 13 K HA 0.093 4.413 4.320 -0.000 0.000 0.276 13 K C -2.253 173.898 176.600 -0.748 0.000 0.974 13 K CA -1.005 54.322 56.287 -1.600 0.000 0.986 13 K CB 0.476 32.154 32.500 -1.369 0.000 0.901 13 K HN 0.308 nan 8.250 nan 0.000 0.497 14 P HA -0.017 nan 4.420 nan 0.000 0.264 14 P C -0.623 176.555 177.300 -0.203 0.000 1.183 14 P CA 0.861 63.812 63.100 -0.247 0.000 0.763 14 P CB 0.490 32.116 31.700 -0.123 0.000 0.807 15 G N 1.418 110.142 108.800 -0.127 0.000 2.417 15 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.291 15 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.291 15 G C -0.557 174.280 174.900 -0.104 0.000 1.094 15 G CA -0.313 44.733 45.100 -0.089 0.000 1.146 15 G HN 0.475 nan 8.290 nan 0.000 0.519 16 M N -0.300 119.237 119.600 -0.105 0.000 2.644 16 M HA 0.750 5.230 4.480 -0.000 0.000 0.273 16 M C -1.227 175.025 176.300 -0.080 0.000 1.253 16 M CA -0.907 54.327 55.300 -0.109 0.000 0.852 16 M CB 2.283 34.775 32.600 -0.179 0.000 1.708 16 M HN 0.277 nan 8.290 nan 0.000 0.471 17 D N -0.514 119.844 120.400 -0.071 0.000 2.583 17 D HA 0.701 5.341 4.640 -0.000 0.000 0.248 17 D C -0.553 175.682 176.300 -0.108 0.000 1.209 17 D CA -0.054 53.936 54.000 -0.017 0.000 0.848 17 D CB 1.907 42.785 40.800 0.130 0.000 1.431 17 D HN 0.811 nan 8.370 nan 0.000 0.436 18 G N 0.849 109.535 108.800 -0.191 0.000 2.614 18 G HA2 0.386 4.346 3.960 -0.000 0.000 0.239 18 G HA3 0.386 4.346 3.960 -0.000 0.000 0.239 18 G C -2.315 172.670 174.900 0.142 0.000 1.240 18 G CA -0.719 44.208 45.100 -0.288 0.000 0.842 18 G HN 0.331 nan 8.290 nan 0.000 0.584 19 P HA 0.179 nan 4.420 nan 0.000 0.269 19 P C -0.355 177.075 177.300 0.216 0.000 1.215 19 P CA 0.133 63.316 63.100 0.138 0.000 0.780 19 P CB 0.540 32.308 31.700 0.113 0.000 0.898 20 K N 1.121 121.602 120.400 0.136 0.000 3.301 20 K HA 0.229 4.549 4.320 -0.000 0.000 0.170 20 K C -0.053 176.585 176.600 0.062 0.000 1.061 20 K CA -0.269 56.074 56.287 0.092 0.000 0.807 20 K CB 0.486 33.025 32.500 0.064 0.000 0.889 20 K HN 0.130 nan 8.250 nan 0.000 0.564 21 V N 0.779 120.735 119.914 0.069 0.000 4.519 21 V HA 0.003 4.123 4.120 -0.000 0.000 0.264 21 V C 1.541 177.665 176.094 0.051 0.000 0.975 21 V CA 0.475 62.812 62.300 0.061 0.000 0.704 21 V CB 0.128 31.991 31.823 0.066 0.000 1.119 21 V HN 0.509 nan 8.190 nan 0.000 0.345 22 K N -1.651 118.785 120.400 0.059 0.000 2.469 22 K HA 0.417 4.737 4.320 -0.000 0.000 0.228 22 K C -0.250 176.366 176.600 0.026 0.000 1.266 22 K CA -0.154 56.162 56.287 0.049 0.000 0.775 22 K CB 0.283 32.834 32.500 0.086 0.000 1.582 22 K HN 0.281 nan 8.250 nan 0.000 0.415 23 Q N 0.090 119.921 119.800 0.051 0.000 1.911 23 Q HA -0.095 4.245 4.340 -0.000 0.000 0.264 23 Q C -1.975 174.070 176.000 0.074 0.000 0.635 23 Q CA 0.233 56.043 55.803 0.011 0.000 0.400 23 Q CB -1.243 27.476 28.738 -0.032 0.000 0.464 23 Q HN 0.478 nan 8.270 nan 0.000 0.319 24 W N 6.632 128.027 121.300 0.158 0.000 2.210 24 W HA 0.359 5.019 4.660 -0.000 0.000 0.330 24 W C -1.607 174.986 176.519 0.123 0.000 1.334 24 W CA -1.264 56.211 57.345 0.216 0.000 1.227 24 W CB 0.704 30.409 29.460 0.408 0.000 1.178 24 W HN 0.443 nan 8.180 nan 0.000 0.560 25 P HA -0.036 nan 4.420 nan 0.000 0.257 25 P C -0.634 176.578 177.300 -0.148 0.000 1.359 25 P CA 0.454 63.209 63.100 -0.575 0.000 1.239 25 P CB -0.337 30.817 31.700 -0.911 0.000 1.549 26 L N 1.448 122.740 121.223 0.115 0.000 2.506 26 L HA 0.029 4.369 4.340 -0.000 0.000 0.281 26 L C 1.357 178.284 176.870 0.096 0.000 1.228 26 L CA 0.394 55.354 54.840 0.199 0.000 0.850 26 L CB -0.366 41.752 42.059 0.097 0.000 1.110 26 L HN 0.197 nan 8.230 nan 0.000 0.496 27 T N 1.469 116.083 114.554 0.101 0.000 2.937 27 T HA -0.076 4.274 4.350 -0.000 0.000 0.316 27 T C 1.199 175.892 174.700 -0.012 0.000 1.079 27 T CA -0.126 62.000 62.100 0.043 0.000 1.131 27 T CB 0.761 69.651 68.868 0.036 0.000 1.000 27 T HN 0.770 nan 8.240 nan 0.000 0.549 28 E N 2.092 122.281 120.200 -0.017 0.000 2.012 28 E HA -0.240 4.110 4.350 -0.000 0.000 0.197 28 E C 1.988 178.546 176.600 -0.069 0.000 1.007 28 E CA 1.878 58.255 56.400 -0.039 0.000 0.816 28 E CB -0.140 29.545 29.700 -0.024 0.000 0.762 28 E HN 0.846 nan 8.360 nan 0.000 0.451 29 E N 0.529 120.699 120.200 -0.050 0.000 2.136 29 E HA -0.263 4.087 4.350 -0.000 0.000 0.202 29 E C 2.156 178.610 176.600 -0.243 0.000 1.019 29 E CA 1.721 58.077 56.400 -0.074 0.000 0.819 29 E CB -0.034 29.679 29.700 0.021 0.000 0.739 29 E HN 0.143 nan 8.360 nan 0.000 0.458 30 K N 0.208 120.449 120.400 -0.265 0.000 2.147 30 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 30 K C 2.295 178.672 176.600 -0.372 0.000 1.049 30 K CA 1.386 57.401 56.287 -0.453 0.000 0.936 30 K CB -0.195 32.173 32.500 -0.221 0.000 0.722 30 K HN 0.420 nan 8.250 nan 0.000 0.446 31 I N -1.058 119.385 120.570 -0.212 0.000 2.585 31 I HA -0.164 4.006 4.170 -0.000 0.000 0.254 31 I C 1.578 177.599 176.117 -0.161 0.000 1.129 31 I CA 0.951 62.158 61.300 -0.154 0.000 1.455 31 I CB -0.024 37.926 38.000 -0.083 0.000 1.111 31 I HN -0.013 nan 8.210 nan 0.000 0.433 32 K N 1.621 121.925 120.400 -0.159 0.000 2.059 32 K HA -0.209 4.111 4.320 -0.000 0.000 0.212 32 K C 2.243 178.750 176.600 -0.156 0.000 1.050 32 K CA 2.051 58.265 56.287 -0.122 0.000 0.927 32 K CB -0.329 32.115 32.500 -0.093 0.000 0.714 32 K HN 0.564 nan 8.250 nan 0.000 0.447 33 A N 1.224 123.866 122.820 -0.297 0.000 1.872 33 A HA -0.130 4.190 4.320 -0.000 0.000 0.214 33 A C 2.103 179.554 177.584 -0.222 0.000 1.187 33 A CA 0.959 52.804 52.037 -0.321 0.000 0.614 33 A CB -0.565 17.947 19.000 -0.813 0.000 0.826 33 A HN 0.223 nan 8.150 nan 0.000 0.442 34 L N 0.094 121.162 121.223 -0.260 0.000 2.129 34 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 34 L C 2.259 179.072 176.870 -0.096 0.000 1.087 34 L CA 1.681 56.423 54.840 -0.162 0.000 0.757 34 L CB -0.236 41.732 42.059 -0.152 0.000 0.896 34 L HN 0.187 nan 8.230 nan 0.000 0.434 35 V N -1.231 118.637 119.914 -0.077 0.000 2.809 35 V HA -0.196 3.924 4.120 -0.000 0.000 0.256 35 V C 2.382 178.458 176.094 -0.030 0.000 1.080 35 V CA 1.588 63.875 62.300 -0.020 0.000 1.102 35 V CB -0.415 31.403 31.823 -0.009 0.000 0.705 35 V HN 0.504 nan 8.190 nan 0.000 0.475 36 E N -0.054 120.117 120.200 -0.049 0.000 2.060 36 E HA -0.123 4.227 4.350 -0.000 0.000 0.189 36 E C 2.183 178.760 176.600 -0.038 0.000 0.974 36 E CA 0.696 57.078 56.400 -0.029 0.000 0.808 36 E CB 0.011 29.705 29.700 -0.011 0.000 0.768 36 E HN 0.407 nan 8.360 nan 0.000 0.453 37 I N 1.046 121.590 120.570 -0.044 0.000 2.194 37 I HA -0.350 3.820 4.170 -0.000 0.000 0.246 37 I C 2.299 178.352 176.117 -0.107 0.000 1.093 37 I CA 1.105 62.380 61.300 -0.042 0.000 1.355 37 I CB -0.533 37.451 38.000 -0.027 0.000 1.046 37 I HN 0.312 nan 8.210 nan 0.000 0.413 38 C N -1.125 118.077 119.300 -0.165 0.000 2.446 38 C HA -0.088 4.372 4.460 -0.000 0.000 0.279 38 C C 2.949 177.750 174.990 -0.315 0.000 1.366 38 C CA 1.302 60.114 59.018 -0.343 0.000 1.763 38 C CB -1.230 26.194 27.740 -0.526 0.000 1.929 38 C HN 0.574 nan 8.230 nan 0.000 0.509 39 T N 0.134 114.609 114.554 -0.133 0.000 2.896 39 T HA -0.077 4.273 4.350 -0.000 0.000 0.263 39 T C 1.615 176.282 174.700 -0.056 0.000 1.050 39 T CA 1.492 63.560 62.100 -0.054 0.000 1.140 39 T CB -0.097 68.771 68.868 0.000 0.000 0.877 39 T HN 0.450 nan 8.240 nan 0.000 0.457 40 E N 0.902 121.068 120.200 -0.055 0.000 2.077 40 E HA 0.011 4.361 4.350 -0.000 0.000 0.193 40 E C 2.199 178.757 176.600 -0.069 0.000 0.989 40 E CA 1.145 57.520 56.400 -0.041 0.000 0.800 40 E CB -0.292 29.395 29.700 -0.022 0.000 0.746 40 E HN 0.496 nan 8.360 nan 0.000 0.452 41 M N 0.040 119.569 119.600 -0.119 0.000 2.082 41 M HA -0.238 4.242 4.480 -0.000 0.000 0.258 41 M C 2.377 178.584 176.300 -0.155 0.000 1.069 41 M CA 1.667 56.864 55.300 -0.170 0.000 1.102 41 M CB -0.327 32.118 32.600 -0.258 0.000 1.336 41 M HN 0.165 nan 8.290 nan 0.000 0.404 42 E N 1.075 121.184 120.200 -0.151 0.000 2.077 42 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 42 E C 1.775 178.354 176.600 -0.035 0.000 0.989 42 E CA 1.547 57.901 56.400 -0.076 0.000 0.800 42 E CB 0.065 29.770 29.700 0.008 0.000 0.746 42 E HN 0.589 nan 8.360 nan 0.000 0.452 43 K N -0.065 120.317 120.400 -0.030 0.000 2.296 43 K HA -0.046 4.274 4.320 -0.000 0.000 0.200 43 K C 1.597 178.188 176.600 -0.016 0.000 1.048 43 K CA 0.966 57.245 56.287 -0.014 0.000 0.966 43 K CB 0.072 32.569 32.500 -0.006 0.000 0.754 43 K HN -0.070 nan 8.250 nan 0.000 0.466 44 E N 1.432 121.614 120.200 -0.030 0.000 2.505 44 E HA 0.073 4.423 4.350 -0.000 0.000 0.197 44 E C 0.162 176.750 176.600 -0.020 0.000 1.111 44 E CA 0.537 56.924 56.400 -0.023 0.000 0.887 44 E CB -0.256 29.422 29.700 -0.037 0.000 0.913 44 E HN 0.490 nan 8.360 nan 0.000 0.517 45 G N 0.659 109.447 108.800 -0.021 0.000 2.955 45 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.604 45 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.604 45 G C 0.272 175.165 174.900 -0.011 0.000 1.572 45 G CA -0.006 45.089 45.100 -0.009 0.000 1.016 45 G HN 0.280 nan 8.290 nan 0.000 0.569 46 K N -1.160 119.245 120.400 0.008 0.000 10.790 46 K HA -0.354 3.966 4.320 -0.000 0.000 0.525 46 K C 1.683 178.287 176.600 0.007 0.000 0.422 46 K CA 2.574 58.879 56.287 0.031 0.000 1.890 46 K CB -1.417 31.124 32.500 0.069 0.000 0.821 46 K HN 1.570 nan 8.250 nan 0.000 1.212 47 I N 1.615 122.167 120.570 -0.031 0.000 2.996 47 I HA 0.011 4.181 4.170 -0.000 0.000 0.285 47 I C -0.337 175.650 176.117 -0.216 0.000 1.173 47 I CA 0.247 61.473 61.300 -0.124 0.000 1.396 47 I CB -0.544 37.278 38.000 -0.297 0.000 1.470 47 I HN 0.368 nan 8.210 nan 0.000 0.586 48 S N 3.181 118.725 115.700 -0.261 0.000 3.235 48 S HA -0.040 4.430 4.470 -0.000 0.000 0.853 48 S C -0.461 174.091 174.600 -0.080 0.000 1.080 48 S CA -0.006 58.029 58.200 -0.274 0.000 1.163 48 S CB -0.205 62.741 63.200 -0.423 0.000 0.812 48 S HN 1.027 nan 8.310 nan 0.000 0.260 49 K N 1.097 121.494 120.400 -0.004 0.000 2.600 49 K HA 0.502 4.822 4.320 -0.000 0.000 0.262 49 K C -0.961 175.627 176.600 -0.020 0.000 0.935 49 K CA -0.523 55.783 56.287 0.031 0.000 0.866 49 K CB 0.653 33.145 32.500 -0.013 0.000 1.354 49 K HN 0.584 nan 8.250 nan 0.000 0.419 50 I N 3.090 123.606 120.570 -0.091 0.000 2.752 50 I HA 0.251 4.421 4.170 -0.000 0.000 0.287 50 I C 1.121 177.118 176.117 -0.200 0.000 1.188 50 I CA 0.455 61.597 61.300 -0.263 0.000 1.427 50 I CB 0.513 38.304 38.000 -0.348 0.000 1.365 50 I HN 0.722 nan 8.210 nan 0.000 0.585 51 G N 4.812 113.474 108.800 -0.230 0.000 2.820 51 G HA2 0.845 4.805 3.960 -0.000 0.000 0.291 51 G HA3 0.845 4.805 3.960 -0.000 0.000 0.291 51 G C -2.419 172.376 174.900 -0.174 0.000 1.323 51 G CA -0.860 44.133 45.100 -0.178 0.000 1.055 51 G HN 0.581 nan 8.290 nan 0.000 0.520 52 P HA 0.105 nan 4.420 nan 0.000 0.535 52 P C -0.304 176.923 177.300 -0.121 0.000 0.961 52 P CA 0.130 63.150 63.100 -0.134 0.000 2.508 52 P CB 1.013 32.641 31.700 -0.121 0.000 1.142 53 E N 0.931 121.057 120.200 -0.123 0.000 3.067 53 E HA 0.155 4.505 4.350 -0.000 0.000 0.188 53 E C -0.700 175.813 176.600 -0.146 0.000 0.964 53 E CA -0.242 56.087 56.400 -0.119 0.000 1.286 53 E CB -0.464 29.179 29.700 -0.094 0.000 1.051 53 E HN 0.361 nan 8.360 nan 0.000 0.465 54 N N 1.245 119.836 118.700 -0.180 0.000 2.295 54 N HA 0.274 5.014 4.740 -0.000 0.000 0.293 54 N C -1.984 173.324 175.510 -0.337 0.000 1.040 54 N CA -1.347 51.548 53.050 -0.259 0.000 0.840 54 N CB 2.871 41.264 38.487 -0.157 0.000 1.468 54 N HN -0.260 nan 8.380 nan 0.000 0.478 55 P HA 0.013 nan 4.420 nan 0.000 0.224 55 P C -0.179 176.861 177.300 -0.433 0.000 1.157 55 P CA 0.506 63.318 63.100 -0.481 0.000 0.799 55 P CB 0.075 31.453 31.700 -0.537 0.000 0.809 56 Y N 1.200 121.475 120.300 -0.042 0.000 2.597 56 Y HA 0.246 4.796 4.550 -0.000 0.000 0.336 56 Y C 1.266 177.162 175.900 -0.007 0.000 1.216 56 Y CA 0.054 58.152 58.100 -0.004 0.000 1.463 56 Y CB -0.291 38.184 38.460 0.025 0.000 1.303 56 Y HN 0.011 nan 8.280 nan 0.000 0.576 57 N N -0.140 118.650 118.700 0.149 0.000 2.494 57 N HA 0.472 5.212 4.740 -0.000 0.000 0.270 57 N C -1.797 173.786 175.510 0.122 0.000 1.285 57 N CA -0.469 52.645 53.050 0.107 0.000 0.812 57 N CB 2.356 40.871 38.487 0.046 0.000 1.557 57 N HN 0.619 nan 8.380 nan 0.000 0.487 58 T N 2.001 116.621 114.554 0.109 0.000 2.971 58 T HA 0.433 4.783 4.350 -0.000 0.000 0.304 58 T C -2.810 171.844 174.700 -0.077 0.000 1.038 58 T CA -0.765 61.349 62.100 0.022 0.000 1.007 58 T CB 2.186 71.045 68.868 -0.015 0.000 1.055 58 T HN 0.305 nan 8.240 nan 0.000 0.451 59 P HA 0.215 nan 4.420 nan 0.000 0.266 59 P C -1.074 175.924 177.300 -0.503 0.000 1.186 59 P CA -0.195 62.758 63.100 -0.244 0.000 0.767 59 P CB 0.469 32.107 31.700 -0.103 0.000 0.820 60 V N 3.814 123.287 119.914 -0.735 0.000 2.808 60 V HA 0.513 4.633 4.120 -0.000 0.000 0.308 60 V C -0.660 174.890 176.094 -0.907 0.000 1.099 60 V CA -0.313 61.546 62.300 -0.735 0.000 0.920 60 V CB 1.511 33.009 31.823 -0.542 0.000 1.014 60 V HN 0.323 nan 8.190 nan 0.000 0.425 61 F N 1.776 121.691 119.950 -0.058 0.000 2.588 61 F HA 0.888 5.415 4.527 -0.000 0.000 0.314 61 F C 0.332 176.082 175.800 -0.083 0.000 1.069 61 F CA -0.916 57.046 58.000 -0.065 0.000 0.931 61 F CB 2.072 41.004 39.000 -0.112 0.000 1.260 61 F HN 0.566 nan 8.300 nan 0.000 0.465 62 A N 2.823 125.696 122.820 0.089 0.000 2.330 62 A HA 0.952 5.271 4.320 -0.000 0.000 0.327 62 A C -0.616 177.078 177.584 0.183 0.000 1.155 62 A CA -0.499 51.553 52.037 0.026 0.000 0.803 62 A CB 0.823 19.688 19.000 -0.225 0.000 1.208 62 A HN 0.837 nan 8.150 nan 0.000 0.477 63 I N -1.787 119.026 120.570 0.406 0.000 3.493 63 I HA 0.706 4.876 4.170 -0.000 0.000 0.315 63 I C -1.137 175.257 176.117 0.460 0.000 1.202 63 I CA -1.326 60.277 61.300 0.504 0.000 0.943 63 I CB 1.935 40.035 38.000 0.168 0.000 1.349 63 I HN 0.515 nan 8.210 nan 0.000 0.480 64 K N 0.581 121.009 120.400 0.047 0.000 2.444 64 K HA 0.671 4.991 4.320 -0.000 0.000 0.252 64 K C -1.430 175.107 176.600 -0.105 0.000 0.993 64 K CA -1.079 55.111 56.287 -0.161 0.000 0.847 64 K CB 2.750 34.959 32.500 -0.484 0.000 1.340 64 K HN 0.429 nan 8.250 nan 0.000 0.446 65 K N 1.499 121.837 120.400 -0.103 0.000 2.498 65 K HA 0.326 4.646 4.320 -0.000 0.000 0.254 65 K C -0.923 175.635 176.600 -0.070 0.000 0.933 65 K CA -0.725 55.502 56.287 -0.099 0.000 0.806 65 K CB 1.968 34.422 32.500 -0.077 0.000 1.301 65 K HN 0.577 nan 8.250 nan 0.000 0.432 66 K N 0.010 120.381 120.400 -0.048 0.000 7.373 66 K HA -0.194 4.126 4.320 -0.000 0.000 0.189 66 K C 0.198 176.818 176.600 0.033 0.000 1.521 66 K CA 1.561 57.846 56.287 -0.005 0.000 0.857 66 K CB -1.121 31.360 32.500 -0.032 0.000 0.469 66 K HN 0.769 nan 8.250 nan 0.000 0.476 67 D N 1.440 121.833 120.400 -0.012 0.000 2.349 67 D HA 0.114 4.754 4.640 -0.000 0.000 0.214 67 D C -0.999 175.267 176.300 -0.057 0.000 1.063 67 D CA 1.316 55.301 54.000 -0.025 0.000 0.847 67 D CB -0.003 40.775 40.800 -0.036 0.000 0.933 67 D HN 0.583 nan 8.370 nan 0.000 0.513 68 S N -1.325 114.328 115.700 -0.077 0.000 3.336 68 S HA -0.179 4.291 4.470 -0.000 0.000 0.857 68 S C 0.590 175.101 174.600 -0.148 0.000 1.137 68 S CA 0.921 59.036 58.200 -0.142 0.000 1.047 68 S CB -1.437 61.648 63.200 -0.192 0.000 0.728 68 S HN 0.295 nan 8.310 nan 0.000 0.266 69 T N 0.384 114.833 114.554 -0.175 0.000 3.719 69 T HA 0.334 4.684 4.350 -0.000 0.000 0.285 69 T C 0.521 175.124 174.700 -0.163 0.000 0.963 69 T CA 0.211 62.229 62.100 -0.136 0.000 1.154 69 T CB 0.133 68.955 68.868 -0.077 0.000 1.123 69 T HN 0.808 nan 8.240 nan 0.000 0.448 70 K N -0.198 120.116 120.400 -0.143 0.000 2.502 70 K HA 0.627 4.947 4.320 -0.000 0.000 0.256 70 K C -1.211 175.271 176.600 -0.197 0.000 1.053 70 K CA -0.829 55.410 56.287 -0.079 0.000 1.002 70 K CB 1.420 33.935 32.500 0.025 0.000 1.384 70 K HN 0.160 nan 8.250 nan 0.000 0.537 71 W N -0.005 121.301 121.300 0.009 0.000 3.307 71 W HA 0.458 5.118 4.660 -0.000 0.000 0.325 71 W C -0.455 176.072 176.519 0.014 0.000 1.255 71 W CA -0.411 56.939 57.345 0.008 0.000 1.006 71 W CB 0.910 30.375 29.460 0.007 0.000 1.608 71 W HN 0.489 nan 8.180 nan 0.000 0.620 72 R N 0.797 121.514 120.500 0.361 0.000 2.664 72 R HA 0.425 4.765 4.340 -0.000 0.000 0.260 72 R C -1.752 174.655 176.300 0.179 0.000 1.062 72 R CA -1.075 55.150 56.100 0.208 0.000 0.902 72 R CB 1.344 31.734 30.300 0.150 0.000 1.258 72 R HN 0.372 nan 8.270 nan 0.000 0.465 73 K N 2.347 122.819 120.400 0.120 0.000 2.174 73 K HA 0.415 4.735 4.320 -0.000 0.000 0.275 73 K C -1.127 175.534 176.600 0.101 0.000 1.015 73 K CA -0.657 55.666 56.287 0.060 0.000 0.933 73 K CB 1.090 33.588 32.500 -0.004 0.000 1.025 73 K HN 0.625 nan 8.250 nan 0.000 0.463 74 L N 5.685 126.972 121.223 0.107 0.000 2.377 74 L HA 0.396 4.736 4.340 -0.000 0.000 0.270 74 L C -1.437 175.501 176.870 0.113 0.000 0.991 74 L CA -0.863 54.081 54.840 0.172 0.000 0.851 74 L CB 1.606 43.816 42.059 0.252 0.000 1.218 74 L HN 0.478 nan 8.230 nan 0.000 0.420 75 V N 4.340 124.260 119.914 0.011 0.000 2.394 75 V HA 0.272 4.392 4.120 -0.000 0.000 0.282 75 V C -0.270 175.733 176.094 -0.153 0.000 1.031 75 V CA -0.312 61.847 62.300 -0.234 0.000 0.881 75 V CB 1.797 33.346 31.823 -0.455 0.000 0.982 75 V HN 0.801 nan 8.190 nan 0.000 0.451 76 D N 5.538 125.854 120.400 -0.141 0.000 2.551 76 D HA 0.167 4.807 4.640 -0.000 0.000 0.223 76 D C 0.283 176.568 176.300 -0.024 0.000 1.144 76 D CA -0.008 54.025 54.000 0.055 0.000 1.025 76 D CB -0.239 40.691 40.800 0.216 0.000 1.085 76 D HN 0.484 nan 8.370 nan 0.000 0.506 77 F N 1.435 121.464 119.950 0.132 0.000 2.703 77 F HA 0.209 4.736 4.527 -0.000 0.000 0.299 77 F C 2.016 177.881 175.800 0.109 0.000 1.229 77 F CA -0.074 57.993 58.000 0.113 0.000 1.430 77 F CB -0.195 38.901 39.000 0.161 0.000 1.053 77 F HN 0.246 nan 8.300 nan 0.000 0.513 78 R N 0.203 120.834 120.500 0.218 0.000 2.103 78 R HA -0.165 4.175 4.340 -0.000 0.000 0.242 78 R C 2.011 178.378 176.300 0.112 0.000 1.142 78 R CA 1.503 57.684 56.100 0.134 0.000 0.960 78 R CB -0.046 30.265 30.300 0.019 0.000 0.858 78 R HN 0.144 nan 8.270 nan 0.000 0.439 79 E N -0.159 120.106 120.200 0.108 0.000 2.250 79 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 79 E C 1.751 178.401 176.600 0.085 0.000 0.986 79 E CA 0.379 56.824 56.400 0.076 0.000 0.849 79 E CB -0.069 29.664 29.700 0.056 0.000 0.797 79 E HN 0.173 nan 8.360 nan 0.000 0.482 80 L N 1.768 123.074 121.223 0.139 0.000 2.201 80 L HA -0.095 4.245 4.340 -0.000 0.000 0.212 80 L C 1.461 178.411 176.870 0.134 0.000 1.105 80 L CA 1.319 56.209 54.840 0.082 0.000 0.775 80 L CB -0.434 41.670 42.059 0.076 0.000 0.913 80 L HN -0.045 nan 8.230 nan 0.000 0.440 81 N N 0.178 118.991 118.700 0.188 0.000 2.047 81 N HA -0.195 4.545 4.740 -0.000 0.000 0.193 81 N C 1.826 177.419 175.510 0.138 0.000 1.055 81 N CA 1.483 54.649 53.050 0.194 0.000 0.847 81 N CB -0.332 38.265 38.487 0.182 0.000 1.038 81 N HN 0.240 nan 8.380 nan 0.000 0.427 82 K N 0.853 121.312 120.400 0.098 0.000 2.077 82 K HA -0.099 4.221 4.320 -0.000 0.000 0.213 82 K C 2.100 178.740 176.600 0.066 0.000 1.051 82 K CA 1.485 57.814 56.287 0.070 0.000 0.929 82 K CB 0.004 32.527 32.500 0.037 0.000 0.715 82 K HN 0.141 nan 8.250 nan 0.000 0.451 83 R N -0.826 119.698 120.500 0.039 0.000 2.115 83 R HA -0.084 4.256 4.340 -0.000 0.000 0.230 83 R C 2.201 178.505 176.300 0.006 0.000 1.111 83 R CA 1.802 57.892 56.100 -0.016 0.000 0.976 83 R CB -0.097 30.154 30.300 -0.083 0.000 0.870 83 R HN 0.485 nan 8.270 nan 0.000 0.445 84 T N -2.918 111.690 114.554 0.089 0.000 3.397 84 T HA -0.040 4.310 4.350 -0.000 0.000 0.233 84 T C 1.778 176.612 174.700 0.223 0.000 0.969 84 T CA -0.320 61.854 62.100 0.123 0.000 1.316 84 T CB -0.454 68.495 68.868 0.135 0.000 1.175 84 T HN -0.095 nan 8.240 nan 0.000 0.381 85 Q N 1.733 121.674 119.800 0.235 0.000 1.991 85 Q HA -0.326 4.014 4.340 -0.000 0.000 0.213 85 Q C 1.966 178.098 176.000 0.221 0.000 1.022 85 Q CA 2.648 58.590 55.803 0.231 0.000 0.877 85 Q CB -1.152 27.682 28.738 0.160 0.000 0.970 85 Q HN 0.637 nan 8.270 nan 0.000 0.414 86 D N -1.121 119.389 120.400 0.183 0.000 2.170 86 D HA -0.189 4.451 4.640 -0.000 0.000 0.193 86 D C 1.840 178.265 176.300 0.209 0.000 1.004 86 D CA 1.367 55.462 54.000 0.159 0.000 0.860 86 D CB -0.214 40.666 40.800 0.132 0.000 0.931 86 D HN 0.254 nan 8.370 nan 0.000 0.448 87 F N 0.538 120.547 119.950 0.097 0.000 2.074 87 F HA -0.079 4.448 4.527 -0.000 0.000 0.293 87 F C 1.444 177.352 175.800 0.179 0.000 1.116 87 F CA 0.808 58.872 58.000 0.107 0.000 1.212 87 F CB -0.416 38.636 39.000 0.086 0.000 0.998 87 F HN 0.044 nan 8.300 nan 0.000 0.471 88 W N 3.014 124.356 121.300 0.070 0.000 1.992 88 W HA 0.143 4.803 4.660 -0.000 0.000 0.449 88 W C 0.834 177.308 176.519 -0.075 0.000 0.617 88 W CA 0.230 57.547 57.345 -0.045 0.000 2.341 88 W CB -0.592 28.880 29.460 0.019 0.000 1.156 88 W HN 0.384 nan 8.180 nan 0.000 0.538 89 E N 0.652 120.898 120.200 0.077 0.000 2.514 89 E HA 0.050 4.400 4.350 -0.000 0.000 0.215 89 E C -0.535 176.022 176.600 -0.072 0.000 0.946 89 E CA 0.289 56.697 56.400 0.013 0.000 1.038 89 E CB 0.636 30.361 29.700 0.043 0.000 1.069 89 E HN -0.031 nan 8.360 nan 0.000 0.503 90 V N 3.378 123.209 119.914 -0.138 0.000 2.318 90 V HA 0.212 4.332 4.120 -0.000 0.000 0.271 90 V C -0.492 175.472 176.094 -0.218 0.000 1.030 90 V CA -0.474 61.722 62.300 -0.173 0.000 0.844 90 V CB 0.864 32.553 31.823 -0.222 0.000 1.015 90 V HN 0.277 nan 8.190 nan 0.000 0.460 91 Q N 4.079 123.760 119.800 -0.198 0.000 3.177 91 Q HA -0.157 4.183 4.340 -0.000 0.000 0.038 91 Q C 0.269 176.047 176.000 -0.370 0.000 1.678 91 Q CA 0.926 56.584 55.803 -0.240 0.000 0.268 91 Q CB -0.530 28.067 28.738 -0.234 0.000 0.584 91 Q HN 0.885 nan 8.270 nan 0.000 0.322 92 L N -0.830 120.195 121.223 -0.331 0.000 1.988 92 L HA -0.197 4.143 4.340 -0.000 0.000 0.490 92 L C 1.072 177.809 176.870 -0.222 0.000 0.728 92 L CA 0.889 55.501 54.840 -0.380 0.000 3.008 92 L CB -1.543 40.086 42.059 -0.718 0.000 0.828 92 L HN 0.869 nan 8.230 nan 0.000 0.711 93 G N 1.532 110.225 108.800 -0.179 0.000 2.257 93 G HA2 0.269 4.229 3.960 -0.000 0.000 0.235 93 G HA3 0.269 4.229 3.960 -0.000 0.000 0.235 93 G C -0.487 174.402 174.900 -0.019 0.000 1.225 93 G CA 0.064 45.119 45.100 -0.074 0.000 0.878 93 G HN 0.107 nan 8.290 nan 0.000 0.505 94 I N 4.378 124.979 120.570 0.051 0.000 2.307 94 I HA 0.273 4.443 4.170 -0.000 0.000 0.289 94 I C -1.588 174.652 176.117 0.205 0.000 1.021 94 I CA -1.608 59.765 61.300 0.123 0.000 1.224 94 I CB 1.536 39.631 38.000 0.158 0.000 1.376 94 I HN 0.316 nan 8.210 nan 0.000 0.470 95 P HA 0.095 nan 4.420 nan 0.000 0.271 95 P C -0.749 176.622 177.300 0.117 0.000 1.244 95 P CA -0.219 62.948 63.100 0.112 0.000 0.793 95 P CB 0.363 32.087 31.700 0.041 0.000 0.984 96 H N 2.042 121.038 119.070 -0.124 0.000 2.511 96 H HA 0.261 4.817 4.556 -0.000 0.000 0.328 96 H C -2.228 172.892 175.328 -0.347 0.000 1.044 96 H CA -2.035 53.759 56.048 -0.423 0.000 1.212 96 H CB 1.113 30.653 29.762 -0.370 0.000 1.428 96 H HN 0.271 nan 8.280 nan 0.000 0.483 97 P HA 0.125 nan 4.420 nan 0.000 0.275 97 P C -0.007 176.859 177.300 -0.724 0.000 1.276 97 P CA -0.397 62.331 63.100 -0.619 0.000 0.782 97 P CB 0.756 32.211 31.700 -0.409 0.000 0.851 98 A N 3.040 125.622 122.820 -0.396 0.000 2.324 98 A HA 0.334 4.654 4.320 -0.000 0.000 0.240 98 A C 1.526 179.014 177.584 -0.160 0.000 1.347 98 A CA 0.650 52.553 52.037 -0.223 0.000 1.036 98 A CB -0.921 18.029 19.000 -0.082 0.000 0.917 98 A HN 0.660 nan 8.150 nan 0.000 0.519 99 G N -1.432 107.255 108.800 -0.189 0.000 2.663 99 G HA2 0.179 4.139 3.960 -0.000 0.000 0.200 99 G HA3 0.179 4.139 3.960 -0.000 0.000 0.200 99 G C 1.044 175.886 174.900 -0.098 0.000 1.114 99 G CA 0.564 45.597 45.100 -0.112 0.000 0.861 99 G HN 0.376 nan 8.290 nan 0.000 0.702 100 L N 2.118 123.258 121.223 -0.138 0.000 2.151 100 L HA -0.147 4.193 4.340 -0.000 0.000 0.215 100 L C 2.613 179.457 176.870 -0.043 0.000 1.084 100 L CA 2.800 57.599 54.840 -0.070 0.000 0.764 100 L CB -0.386 41.616 42.059 -0.096 0.000 0.891 100 L HN 0.476 nan 8.230 nan 0.000 0.435 101 K N -1.452 118.898 120.400 -0.084 0.000 2.098 101 K HA -0.056 4.264 4.320 -0.000 0.000 0.203 101 K C 1.867 178.438 176.600 -0.048 0.000 1.051 101 K CA 0.879 57.120 56.287 -0.077 0.000 0.957 101 K CB -0.475 31.948 32.500 -0.127 0.000 0.738 101 K HN 0.189 nan 8.250 nan 0.000 0.447 102 K N 1.101 121.472 120.400 -0.050 0.000 2.209 102 K HA -0.022 4.298 4.320 -0.000 0.000 0.204 102 K C 0.481 177.072 176.600 -0.014 0.000 1.048 102 K CA 0.750 57.018 56.287 -0.032 0.000 0.940 102 K CB 0.001 32.480 32.500 -0.036 0.000 0.729 102 K HN 0.036 nan 8.250 nan 0.000 0.451 103 K N 2.193 122.590 120.400 -0.005 0.000 2.737 103 K HA 0.061 4.381 4.320 -0.000 0.000 0.251 103 K C -0.133 176.485 176.600 0.031 0.000 1.280 103 K CA -0.007 56.294 56.287 0.023 0.000 1.219 103 K CB 0.171 32.698 32.500 0.046 0.000 1.587 103 K HN -0.098 nan 8.250 nan 0.000 0.279 104 K N 1.487 121.892 120.400 0.008 0.000 2.191 104 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 104 K C -0.224 176.356 176.600 -0.033 0.000 1.084 104 K CA 0.403 56.686 56.287 -0.006 0.000 1.270 104 K CB -0.753 31.741 32.500 -0.010 0.000 1.067 104 K HN 0.257 nan 8.250 nan 0.000 0.232 105 S N -0.085 115.588 115.700 -0.044 0.000 2.574 105 S HA 0.186 4.656 4.470 -0.000 0.000 0.331 105 S C -1.555 173.003 174.600 -0.070 0.000 0.901 105 S CA -0.819 57.271 58.200 -0.183 0.000 0.834 105 S CB 0.531 63.478 63.200 -0.422 0.000 1.102 105 S HN -0.017 nan 8.310 nan 0.000 0.473 106 V N 4.394 124.324 119.914 0.026 0.000 2.569 106 V HA 0.598 4.718 4.120 -0.000 0.000 0.301 106 V C -0.065 176.207 176.094 0.297 0.000 1.044 106 V CA -0.590 61.858 62.300 0.245 0.000 0.874 106 V CB 1.954 33.903 31.823 0.210 0.000 1.002 106 V HN 0.832 nan 8.190 nan 0.000 0.424 107 T N 4.191 119.000 114.554 0.426 0.000 2.824 107 T HA 0.638 4.988 4.350 -0.000 0.000 0.280 107 T C -0.275 174.528 174.700 0.172 0.000 0.995 107 T CA -0.466 61.801 62.100 0.278 0.000 1.009 107 T CB 1.815 70.852 68.868 0.282 0.000 0.955 107 T HN 0.805 nan 8.240 nan 0.000 0.452 108 V N 3.096 123.076 119.914 0.109 0.000 2.555 108 V HA 0.756 4.876 4.120 -0.000 0.000 0.302 108 V C -1.128 174.874 176.094 -0.152 0.000 1.038 108 V CA -0.968 61.303 62.300 -0.048 0.000 0.887 108 V CB 1.131 32.941 31.823 -0.022 0.000 0.991 108 V HN 0.790 nan 8.190 nan 0.000 0.434 109 L N 3.694 124.760 121.223 -0.262 0.000 2.322 109 L HA 0.525 4.865 4.340 -0.000 0.000 0.281 109 L C -0.235 176.374 176.870 -0.435 0.000 1.014 109 L CA -0.542 54.079 54.840 -0.364 0.000 0.815 109 L CB 1.691 43.603 42.059 -0.245 0.000 1.247 109 L HN 0.764 nan 8.230 nan 0.000 0.421 110 D N 2.285 122.310 120.400 -0.624 0.000 2.671 110 D HA 0.108 4.748 4.640 -0.000 0.000 0.228 110 D C -0.208 175.891 176.300 -0.334 0.000 1.102 110 D CA -0.115 53.630 54.000 -0.425 0.000 1.044 110 D CB 0.270 40.842 40.800 -0.381 0.000 1.113 110 D HN 0.162 nan 8.370 nan 0.000 0.480 111 V N 2.495 122.222 119.914 -0.311 0.000 2.229 111 V HA 0.388 4.508 4.120 -0.000 0.000 0.245 111 V C 1.402 177.213 176.094 -0.471 0.000 1.243 111 V CA 0.270 62.381 62.300 -0.315 0.000 1.176 111 V CB 0.656 32.330 31.823 -0.249 0.000 1.323 111 V HN 0.604 nan 8.190 nan 0.000 0.499 112 G N 2.036 110.532 108.800 -0.507 0.000 2.797 112 G HA2 -0.006 3.953 3.960 -0.000 0.000 0.209 112 G HA3 -0.006 3.953 3.960 -0.000 0.000 0.209 112 G C 0.955 175.394 174.900 -0.768 0.000 1.080 112 G CA 0.458 45.124 45.100 -0.723 0.000 0.897 112 G HN 0.645 nan 8.290 nan 0.000 0.641 113 D N 1.995 122.080 120.400 -0.525 0.000 2.265 113 D HA -0.075 4.565 4.640 -0.000 0.000 0.208 113 D C 2.270 178.305 176.300 -0.441 0.000 0.977 113 D CA 1.018 54.761 54.000 -0.428 0.000 0.871 113 D CB -0.146 40.554 40.800 -0.167 0.000 0.925 113 D HN 0.261 nan 8.370 nan 0.000 0.485 114 A N 1.164 123.625 122.820 -0.599 0.000 1.865 114 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 114 A C 1.985 179.157 177.584 -0.687 0.000 1.191 114 A CA 1.381 53.040 52.037 -0.630 0.000 0.623 114 A CB -1.379 17.096 19.000 -0.876 0.000 0.826 114 A HN 0.217 nan 8.150 nan 0.000 0.444 115 Y N -0.724 119.112 120.300 -0.773 0.000 2.271 115 Y HA -0.210 4.340 4.550 -0.000 0.000 0.284 115 Y C 1.441 177.256 175.900 -0.142 0.000 1.189 115 Y CA 0.090 57.844 58.100 -0.576 0.000 1.229 115 Y CB -1.217 36.947 38.460 -0.493 0.000 0.973 115 Y HN 0.242 nan 8.280 nan 0.000 0.537 116 F N -0.198 119.778 119.950 0.043 0.000 1.952 116 F HA -0.050 4.477 4.527 -0.000 0.000 0.223 116 F C 2.269 178.132 175.800 0.105 0.000 0.960 116 F CA 0.055 58.118 58.000 0.106 0.000 1.199 116 F CB -1.083 37.979 39.000 0.104 0.000 1.957 116 F HN -0.282 nan 8.300 nan 0.000 0.534 117 S N -0.170 115.733 115.700 0.339 0.000 2.471 117 S HA -0.261 4.209 4.470 -0.000 0.000 0.260 117 S C 2.182 176.900 174.600 0.197 0.000 1.116 117 S CA 1.425 59.753 58.200 0.214 0.000 1.069 117 S CB -0.936 62.357 63.200 0.156 0.000 0.897 117 S HN 0.372 nan 8.310 nan 0.000 0.471 118 V N 2.433 122.464 119.914 0.196 0.000 2.222 118 V HA -0.151 3.969 4.120 -0.000 0.000 0.252 118 V C -0.755 175.485 176.094 0.243 0.000 1.060 118 V CA 1.955 64.385 62.300 0.217 0.000 1.027 118 V CB -1.713 30.265 31.823 0.259 0.000 0.644 118 V HN 0.499 nan 8.190 nan 0.000 0.448 119 P HA 0.618 nan 4.420 nan 0.000 0.332 119 P C -1.581 175.864 177.300 0.242 0.000 1.233 119 P CA -0.308 62.950 63.100 0.263 0.000 0.836 119 P CB 2.668 34.570 31.700 0.337 0.000 1.369 120 L N -3.254 118.105 121.223 0.227 0.000 2.999 120 L HA 0.556 4.896 4.340 -0.000 0.000 0.274 120 L C -1.657 175.345 176.870 0.220 0.000 1.044 120 L CA -0.838 54.138 54.840 0.227 0.000 0.943 120 L CB 0.267 42.443 42.059 0.195 0.000 1.522 120 L HN 0.172 nan 8.230 nan 0.000 0.400 121 D N 0.346 120.886 120.400 0.233 0.000 2.229 121 D HA 0.621 5.261 4.640 -0.000 0.000 0.249 121 D C -0.573 175.839 176.300 0.187 0.000 1.027 121 D CA 0.157 54.296 54.000 0.233 0.000 0.923 121 D CB 1.755 42.741 40.800 0.310 0.000 1.174 121 D HN 0.630 nan 8.370 nan 0.000 0.443 122 E N 0.768 121.071 120.200 0.172 0.000 2.278 122 E HA 0.367 4.717 4.350 -0.000 0.000 0.272 122 E C -0.779 175.908 176.600 0.144 0.000 0.890 122 E CA -0.489 55.993 56.400 0.137 0.000 0.770 122 E CB 1.022 30.790 29.700 0.114 0.000 1.212 122 E HN 0.305 nan 8.360 nan 0.000 0.415 123 D N 2.582 123.053 120.400 0.119 0.000 2.653 123 D HA -0.262 4.378 4.640 -0.000 0.000 0.184 123 D C 0.059 176.445 176.300 0.143 0.000 0.993 123 D CA 1.756 55.819 54.000 0.106 0.000 1.027 123 D CB -1.190 39.674 40.800 0.107 0.000 1.089 123 D HN 0.468 nan 8.370 nan 0.000 0.447 124 F N 0.104 120.056 119.950 0.003 0.000 2.706 124 F HA 0.339 4.866 4.527 -0.000 0.000 0.313 124 F C 1.585 177.374 175.800 -0.018 0.000 1.096 124 F CA -0.008 58.006 58.000 0.023 0.000 1.219 124 F CB 0.228 39.252 39.000 0.040 0.000 1.051 124 F HN -0.177 nan 8.300 nan 0.000 0.568 125 R N 1.394 121.947 120.500 0.089 0.000 2.139 125 R HA -0.215 4.125 4.340 -0.000 0.000 0.243 125 R C 2.000 178.217 176.300 -0.137 0.000 1.145 125 R CA 1.848 57.965 56.100 0.028 0.000 0.976 125 R CB -1.038 29.302 30.300 0.067 0.000 0.866 125 R HN 0.425 nan 8.270 nan 0.000 0.449 126 K N -0.291 119.957 120.400 -0.253 0.000 2.360 126 K HA -0.176 4.144 4.320 -0.000 0.000 0.201 126 K C 0.871 177.239 176.600 -0.387 0.000 1.046 126 K CA 1.475 57.574 56.287 -0.315 0.000 0.940 126 K CB -0.272 32.015 32.500 -0.356 0.000 0.748 126 K HN 0.249 nan 8.250 nan 0.000 0.465 127 Y N 1.726 121.720 120.300 -0.511 0.000 2.523 127 Y HA 0.034 4.584 4.550 -0.000 0.000 0.279 127 Y C 1.599 177.313 175.900 -0.310 0.000 1.139 127 Y CA 0.913 58.660 58.100 -0.589 0.000 1.296 127 Y CB 0.203 37.980 38.460 -1.139 0.000 1.045 127 Y HN 0.221 nan 8.280 nan 0.000 0.538 128 T N -1.729 112.784 114.554 -0.068 0.000 3.235 128 T HA 0.510 4.860 4.350 -0.000 0.000 0.251 128 T C 0.964 175.899 174.700 0.391 0.000 1.060 128 T CA 0.071 62.334 62.100 0.271 0.000 0.949 128 T CB -0.645 68.388 68.868 0.275 0.000 1.020 128 T HN 0.200 nan 8.240 nan 0.000 0.564 129 A N 1.843 124.757 122.820 0.157 0.000 2.433 129 A HA 0.614 4.934 4.320 -0.000 0.000 0.250 129 A C 0.118 177.773 177.584 0.119 0.000 1.113 129 A CA -0.255 51.777 52.037 -0.007 0.000 0.794 129 A CB -0.248 18.738 19.000 -0.024 0.000 1.067 129 A HN 0.992 nan 8.150 nan 0.000 0.510 130 F N -4.329 115.637 119.950 0.027 0.000 3.069 130 F HA 0.562 5.089 4.527 -0.000 0.000 0.333 130 F C -0.898 174.897 175.800 -0.008 0.000 1.111 130 F CA -0.548 57.444 58.000 -0.012 0.000 0.868 130 F CB 0.406 39.378 39.000 -0.046 0.000 1.409 130 F HN 0.551 nan 8.300 nan 0.000 0.450 131 T N 2.046 116.785 114.554 0.309 0.000 2.900 131 T HA 0.739 5.089 4.350 -0.000 0.000 0.295 131 T C -0.968 173.855 174.700 0.206 0.000 1.044 131 T CA -0.596 61.607 62.100 0.172 0.000 0.995 131 T CB 1.835 70.724 68.868 0.035 0.000 1.072 131 T HN 0.644 nan 8.240 nan 0.000 0.473 132 I N 4.032 124.703 120.570 0.168 0.000 2.355 132 I HA 0.322 4.492 4.170 -0.000 0.000 0.288 132 I C -2.123 174.013 176.117 0.032 0.000 0.999 132 I CA -2.405 58.960 61.300 0.109 0.000 1.163 132 I CB 1.861 39.955 38.000 0.155 0.000 1.316 132 I HN 0.356 nan 8.210 nan 0.000 0.454 133 P HA 0.052 nan 4.420 nan 0.000 0.293 133 P C -0.822 176.455 177.300 -0.039 0.000 1.285 133 P CA -0.161 62.919 63.100 -0.034 0.000 0.775 133 P CB 0.425 32.094 31.700 -0.050 0.000 1.351 134 S N -1.912 113.757 115.700 -0.051 0.000 2.592 134 S HA 0.425 4.895 4.470 -0.000 0.000 0.275 134 S C -0.733 173.832 174.600 -0.057 0.000 1.169 134 S CA -0.816 57.354 58.200 -0.050 0.000 0.958 134 S CB -0.286 62.885 63.200 -0.049 0.000 1.095 134 S HN 0.103 nan 8.310 nan 0.000 0.471 135 I N 3.679 124.218 120.570 -0.052 0.000 2.906 135 I HA 0.099 4.269 4.170 -0.000 0.000 0.301 135 I C 1.491 177.574 176.117 -0.057 0.000 1.221 135 I CA 0.914 62.181 61.300 -0.054 0.000 1.435 135 I CB -0.517 37.459 38.000 -0.041 0.000 1.345 135 I HN 0.937 nan 8.210 nan 0.000 0.558 136 N N 4.720 123.379 118.700 -0.069 0.000 2.708 136 N HA -0.296 4.444 4.740 -0.000 0.000 0.251 136 N C -0.061 175.412 175.510 -0.062 0.000 1.123 136 N CA 1.164 54.175 53.050 -0.065 0.000 0.739 136 N CB -1.204 37.253 38.487 -0.050 0.000 1.113 136 N HN 0.917 nan 8.380 nan 0.000 0.561 137 N N -0.733 117.927 118.700 -0.067 0.000 2.727 137 N HA -0.230 4.510 4.740 -0.000 0.000 0.249 137 N C 0.407 175.885 175.510 -0.053 0.000 1.048 137 N CA 1.155 54.168 53.050 -0.063 0.000 0.714 137 N CB -0.846 37.601 38.487 -0.067 0.000 0.959 137 N HN 0.630 nan 8.380 nan 0.000 0.544 138 E N -0.705 119.466 120.200 -0.048 0.000 2.216 138 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 138 E C 0.867 177.441 176.600 -0.043 0.000 0.988 138 E CA 1.408 57.783 56.400 -0.042 0.000 0.834 138 E CB 0.160 29.837 29.700 -0.037 0.000 0.772 138 E HN 0.658 nan 8.360 nan 0.000 0.479 139 T N -1.143 113.383 114.554 -0.047 0.000 2.893 139 T HA 0.287 4.637 4.350 -0.000 0.000 0.291 139 T C -2.561 172.105 174.700 -0.057 0.000 1.028 139 T CA -2.201 59.868 62.100 -0.050 0.000 0.995 139 T CB 2.316 71.155 68.868 -0.048 0.000 1.051 139 T HN -0.249 nan 8.240 nan 0.000 0.470 140 P HA 0.166 nan 4.420 nan 0.000 0.269 140 P C 0.921 178.174 177.300 -0.079 0.000 1.601 140 P CA -0.158 62.899 63.100 -0.071 0.000 0.831 140 P CB -0.994 30.661 31.700 -0.075 0.000 1.688 141 G N 1.643 110.402 108.800 -0.069 0.000 2.844 141 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.338 141 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.338 141 G C 0.222 175.071 174.900 -0.085 0.000 0.196 141 G CA -0.236 44.825 45.100 -0.065 0.000 1.215 141 G HN 0.242 nan 8.290 nan 0.000 0.383 142 I N 1.723 122.215 120.570 -0.129 0.000 2.892 142 I HA 0.152 4.322 4.170 -0.000 0.000 0.287 142 I C 1.403 177.354 176.117 -0.276 0.000 1.205 142 I CA 0.132 61.308 61.300 -0.207 0.000 1.409 142 I CB 0.533 38.387 38.000 -0.244 0.000 1.367 142 I HN 0.624 nan 8.210 nan 0.000 0.597 143 R N 4.921 125.238 120.500 -0.305 0.000 2.428 143 R HA 0.480 4.820 4.340 -0.000 0.000 0.294 143 R C -1.387 174.614 176.300 -0.499 0.000 1.000 143 R CA -0.605 55.301 56.100 -0.322 0.000 0.960 143 R CB 0.548 30.711 30.300 -0.229 0.000 1.076 143 R HN 0.414 nan 8.270 nan 0.000 0.475 144 Y N 0.217 120.180 120.300 -0.561 0.000 2.545 144 Y HA 0.331 4.881 4.550 -0.000 0.000 0.324 144 Y C 0.356 175.826 175.900 -0.716 0.000 1.220 144 Y CA -0.694 57.032 58.100 -0.623 0.000 1.290 144 Y CB 1.655 39.707 38.460 -0.679 0.000 1.355 144 Y HN 0.565 nan 8.280 nan 0.000 0.516 145 Q N 0.114 119.732 119.800 -0.304 0.000 2.359 145 Q HA 0.353 4.693 4.340 -0.000 0.000 0.274 145 Q C -2.079 173.846 176.000 -0.125 0.000 1.074 145 Q CA -0.843 54.840 55.803 -0.201 0.000 0.810 145 Q CB 1.712 30.379 28.738 -0.118 0.000 1.342 145 Q HN 0.686 nan 8.270 nan 0.000 0.427 146 Y N 2.011 122.325 120.300 0.025 0.000 2.299 146 Y HA 0.262 4.812 4.550 -0.000 0.000 0.326 146 Y C 0.637 176.584 175.900 0.078 0.000 1.164 146 Y CA 0.471 58.634 58.100 0.104 0.000 1.234 146 Y CB 1.141 39.728 38.460 0.212 0.000 1.219 146 Y HN 0.676 nan 8.280 nan 0.000 0.497 147 N N 1.649 120.505 118.700 0.260 0.000 2.170 147 N HA 0.185 4.925 4.740 -0.000 0.000 0.222 147 N C -1.053 174.598 175.510 0.236 0.000 1.218 147 N CA 0.129 53.294 53.050 0.193 0.000 0.889 147 N CB 1.176 39.728 38.487 0.107 0.000 1.083 147 N HN 0.312 nan 8.380 nan 0.000 0.520 148 V N -2.346 117.768 119.914 0.335 0.000 3.156 148 V HA 0.519 4.639 4.120 -0.000 0.000 0.310 148 V C -0.459 175.865 176.094 0.383 0.000 1.234 148 V CA -1.159 61.340 62.300 0.332 0.000 1.065 148 V CB 1.424 33.449 31.823 0.337 0.000 1.088 148 V HN -0.210 nan 8.190 nan 0.000 0.451 149 L N 2.617 124.066 121.223 0.377 0.000 2.534 149 L HA 0.379 4.719 4.340 -0.000 0.000 0.271 149 L C -2.283 174.811 176.870 0.373 0.000 1.178 149 L CA -0.731 54.322 54.840 0.355 0.000 0.907 149 L CB -0.134 42.064 42.059 0.232 0.000 1.164 149 L HN 0.547 nan 8.230 nan 0.000 0.482 150 P HA 0.028 nan 4.420 nan 0.000 0.271 150 P C -0.897 176.541 177.300 0.229 0.000 1.233 150 P CA -0.337 62.724 63.100 -0.066 0.000 0.764 150 P CB 0.358 31.886 31.700 -0.286 0.000 0.825 151 Q N 3.133 123.133 119.800 0.333 0.000 2.580 151 Q HA 0.289 4.629 4.340 -0.000 0.000 0.232 151 Q C 0.618 176.772 176.000 0.257 0.000 1.326 151 Q CA 0.536 56.402 55.803 0.106 0.000 0.887 151 Q CB -0.946 27.709 28.738 -0.139 0.000 1.617 151 Q HN 0.730 nan 8.270 nan 0.000 0.554 152 G N 3.230 112.197 108.800 0.278 0.000 4.359 152 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.184 152 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.184 152 G C -0.864 174.276 174.900 0.399 0.000 1.095 152 G CA -0.061 45.299 45.100 0.434 0.000 0.970 152 G HN 0.597 nan 8.290 nan 0.000 0.317 153 W N 3.267 124.544 121.300 -0.038 0.000 2.170 153 W HA 0.554 5.214 4.660 -0.000 0.000 0.336 153 W C 0.534 176.955 176.519 -0.164 0.000 1.283 153 W CA -0.743 56.499 57.345 -0.172 0.000 1.224 153 W CB 0.366 29.513 29.460 -0.522 0.000 1.132 153 W HN 0.186 nan 8.180 nan 0.000 0.571 154 K N 2.070 122.360 120.400 -0.184 0.000 2.362 154 K HA -0.064 4.256 4.320 -0.000 0.000 0.200 154 K C 2.094 178.350 176.600 -0.573 0.000 1.046 154 K CA 1.276 57.387 56.287 -0.293 0.000 0.952 154 K CB -0.632 31.827 32.500 -0.069 0.000 0.753 154 K HN 0.787 nan 8.250 nan 0.000 0.466 155 G N 1.259 109.397 108.800 -1.104 0.000 2.470 155 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.220 155 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.220 155 G C 1.508 175.572 174.900 -1.394 0.000 1.121 155 G CA 0.545 44.688 45.100 -1.594 0.000 0.766 155 G HN 0.193 nan 8.290 nan 0.000 0.553 156 S N 1.425 116.215 115.700 -1.516 0.000 2.329 156 S HA -0.035 4.435 4.470 -0.000 0.000 0.215 156 S C 0.296 174.536 174.600 -0.602 0.000 1.031 156 S CA 1.329 58.999 58.200 -0.883 0.000 0.985 156 S CB -0.782 61.835 63.200 -0.972 0.000 0.917 156 S HN 0.371 nan 8.310 nan 0.000 0.441 157 P HA -0.069 nan 4.420 nan 0.000 0.219 157 P C 1.161 178.405 177.300 -0.094 0.000 1.146 157 P CA 1.476 64.435 63.100 -0.236 0.000 0.808 157 P CB -0.106 31.484 31.700 -0.183 0.000 0.779 158 A N 0.096 122.804 122.820 -0.187 0.000 1.940 158 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 158 A C 2.406 179.918 177.584 -0.120 0.000 1.176 158 A CA 1.257 53.202 52.037 -0.154 0.000 0.631 158 A CB -1.389 17.506 19.000 -0.175 0.000 0.814 158 A HN 0.145 nan 8.150 nan 0.000 0.446 159 I N -2.514 118.026 120.570 -0.051 0.000 2.277 159 I HA -0.105 4.065 4.170 -0.000 0.000 0.243 159 I C 1.760 177.933 176.117 0.093 0.000 1.094 159 I CA 1.051 62.375 61.300 0.041 0.000 1.393 159 I CB -0.167 37.907 38.000 0.123 0.000 1.078 159 I HN 0.367 nan 8.210 nan 0.000 0.417 160 F N 2.260 122.203 119.950 -0.011 0.000 2.695 160 F HA -0.044 4.483 4.527 -0.000 0.000 0.301 160 F C 2.201 178.029 175.800 0.045 0.000 1.182 160 F CA 0.255 58.300 58.000 0.075 0.000 1.412 160 F CB -0.343 38.817 39.000 0.265 0.000 1.056 160 F HN 0.189 nan 8.300 nan 0.000 0.522 161 Q N -1.553 118.221 119.800 -0.043 0.000 2.389 161 Q HA -0.048 4.292 4.340 -0.000 0.000 0.204 161 Q C 1.774 177.677 176.000 -0.162 0.000 0.944 161 Q CA 1.210 56.966 55.803 -0.078 0.000 0.908 161 Q CB -0.374 28.336 28.738 -0.048 0.000 1.002 161 Q HN 0.390 nan 8.270 nan 0.000 0.493 162 S N 0.851 116.427 115.700 -0.208 0.000 2.371 162 S HA -0.000 4.470 4.470 -0.000 0.000 0.221 162 S C 2.108 176.546 174.600 -0.272 0.000 1.036 162 S CA 0.739 58.824 58.200 -0.192 0.000 0.965 162 S CB -0.202 62.910 63.200 -0.146 0.000 0.845 162 S HN 0.316 nan 8.310 nan 0.000 0.475 163 S N 2.400 117.827 115.700 -0.455 0.000 2.355 163 S HA -0.030 4.440 4.470 -0.000 0.000 0.222 163 S C 1.925 176.196 174.600 -0.549 0.000 1.031 163 S CA 1.532 59.395 58.200 -0.563 0.000 0.993 163 S CB -0.535 62.104 63.200 -0.936 0.000 0.859 163 S HN 0.471 nan 8.310 nan 0.000 0.453 164 M N 2.197 121.383 119.600 -0.691 0.000 2.159 164 M HA -0.080 4.400 4.480 -0.000 0.000 0.263 164 M C 1.991 178.184 176.300 -0.177 0.000 1.063 164 M CA 1.635 56.763 55.300 -0.287 0.000 1.110 164 M CB -1.368 31.197 32.600 -0.059 0.000 1.374 164 M HN 0.168 nan 8.290 nan 0.000 0.411 165 T N 0.287 114.736 114.554 -0.176 0.000 2.643 165 T HA -0.162 4.188 4.350 -0.000 0.000 0.264 165 T C 1.739 176.346 174.700 -0.155 0.000 1.045 165 T CA 1.947 63.971 62.100 -0.126 0.000 1.155 165 T CB -0.278 68.528 68.868 -0.103 0.000 0.863 165 T HN 0.308 nan 8.240 nan 0.000 0.420 166 K N 1.346 121.635 120.400 -0.185 0.000 2.044 166 K HA -0.001 4.319 4.320 -0.000 0.000 0.210 166 K C 2.061 178.446 176.600 -0.358 0.000 1.049 166 K CA 1.418 57.571 56.287 -0.223 0.000 0.927 166 K CB -0.859 31.531 32.500 -0.183 0.000 0.713 166 K HN 0.402 nan 8.250 nan 0.000 0.443 167 I N 0.098 120.472 120.570 -0.327 0.000 2.208 167 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 167 I C 1.987 177.959 176.117 -0.242 0.000 1.097 167 I CA 1.227 62.307 61.300 -0.366 0.000 1.363 167 I CB -0.239 37.657 38.000 -0.173 0.000 1.051 167 I HN 0.109 nan 8.210 nan 0.000 0.413 168 L N 0.374 121.507 121.223 -0.150 0.000 2.554 168 L HA -0.088 4.252 4.340 -0.000 0.000 0.226 168 L C 2.313 179.131 176.870 -0.087 0.000 1.137 168 L CA 0.259 55.053 54.840 -0.077 0.000 0.863 168 L CB -0.251 41.778 42.059 -0.050 0.000 0.985 168 L HN 0.151 nan 8.230 nan 0.000 0.451 169 E N 1.300 121.407 120.200 -0.155 0.000 2.038 169 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 169 E C -0.566 175.951 176.600 -0.138 0.000 1.000 169 E CA 1.756 58.075 56.400 -0.134 0.000 0.803 169 E CB -1.227 28.384 29.700 -0.148 0.000 0.750 169 E HN 0.194 nan 8.360 nan 0.000 0.448 170 P HA -0.115 nan 4.420 nan 0.000 0.220 170 P C 1.011 178.177 177.300 -0.223 0.000 1.144 170 P CA 1.134 64.145 63.100 -0.148 0.000 0.800 170 P CB -0.162 31.502 31.700 -0.060 0.000 0.772 171 F N 0.082 119.752 119.950 -0.468 0.000 2.317 171 F HA 0.140 4.667 4.527 -0.000 0.000 0.290 171 F C 2.005 177.686 175.800 -0.199 0.000 1.075 171 F CA 0.774 58.546 58.000 -0.380 0.000 1.380 171 F CB -0.127 38.623 39.000 -0.416 0.000 1.093 171 F HN -0.368 nan 8.300 nan 0.000 0.524 172 K N 0.418 120.821 120.400 0.005 0.000 2.362 172 K HA -0.224 4.096 4.320 -0.000 0.000 0.202 172 K C 2.033 178.546 176.600 -0.145 0.000 1.045 172 K CA 1.068 57.330 56.287 -0.042 0.000 0.936 172 K CB 0.014 32.515 32.500 0.001 0.000 0.747 172 K HN 0.145 nan 8.250 nan 0.000 0.467 173 K N 0.433 120.729 120.400 -0.174 0.000 2.216 173 K HA -0.050 4.270 4.320 -0.000 0.000 0.207 173 K C 1.823 178.302 176.600 -0.201 0.000 1.041 173 K CA 0.762 56.957 56.287 -0.152 0.000 0.966 173 K CB -0.147 32.295 32.500 -0.097 0.000 0.955 173 K HN 0.073 nan 8.250 nan 0.000 0.468 174 Q N 0.643 120.304 119.800 -0.231 0.000 2.268 174 Q HA -0.152 4.188 4.340 -0.000 0.000 0.210 174 Q C -0.408 175.397 176.000 -0.325 0.000 0.988 174 Q CA 1.425 57.092 55.803 -0.227 0.000 0.883 174 Q CB 0.047 28.660 28.738 -0.209 0.000 0.911 174 Q HN 0.216 nan 8.270 nan 0.000 0.430 175 N N 0.998 119.383 118.700 -0.526 0.000 2.727 175 N HA 0.264 5.004 4.740 -0.000 0.000 0.252 175 N C -2.720 172.531 175.510 -0.432 0.000 1.283 175 N CA -1.316 51.390 53.050 -0.573 0.000 0.782 175 N CB 1.850 39.703 38.487 -1.056 0.000 1.199 175 N HN 0.152 nan 8.380 nan 0.000 0.520 176 P HA -0.040 nan 4.420 nan 0.000 0.273 176 P C -0.429 176.804 177.300 -0.113 0.000 1.258 176 P CA 0.005 63.018 63.100 -0.146 0.000 0.802 176 P CB 0.577 32.214 31.700 -0.105 0.000 1.040 177 D N -0.187 120.174 120.400 -0.065 0.000 7.612 177 D HA -0.135 4.505 4.640 -0.000 0.000 0.171 177 D C -0.249 176.042 176.300 -0.014 0.000 1.375 177 D CA 1.182 55.163 54.000 -0.033 0.000 0.857 177 D CB -1.029 39.757 40.800 -0.024 0.000 1.630 177 D HN 0.211 nan 8.370 nan 0.000 0.943 178 I N 2.744 123.320 120.570 0.009 0.000 2.499 178 I HA 0.149 4.319 4.170 -0.000 0.000 0.288 178 I C -0.479 175.679 176.117 0.069 0.000 1.048 178 I CA -1.058 60.273 61.300 0.053 0.000 1.062 178 I CB 1.818 39.875 38.000 0.095 0.000 1.238 178 I HN -0.162 nan 8.210 nan 0.000 0.426 179 V N 8.063 128.021 119.914 0.072 0.000 2.427 179 V HA 0.279 4.399 4.120 -0.000 0.000 0.268 179 V C 0.304 176.466 176.094 0.114 0.000 1.046 179 V CA -0.009 62.333 62.300 0.070 0.000 0.970 179 V CB 0.835 32.683 31.823 0.043 0.000 1.001 179 V HN 0.429 nan 8.190 nan 0.000 0.476 180 I N 5.762 126.403 120.570 0.119 0.000 2.354 180 I HA 0.379 4.549 4.170 -0.000 0.000 0.292 180 I C -1.032 175.215 176.117 0.217 0.000 0.989 180 I CA -0.654 60.732 61.300 0.143 0.000 1.188 180 I CB 1.487 39.548 38.000 0.101 0.000 1.342 180 I HN 0.581 nan 8.210 nan 0.000 0.457 181 Y N 6.866 127.234 120.300 0.114 0.000 2.338 181 Y HA 0.336 4.886 4.550 -0.000 0.000 0.333 181 Y C -0.534 175.489 175.900 0.204 0.000 0.968 181 Y CA -0.967 57.231 58.100 0.162 0.000 1.123 181 Y CB 1.352 39.942 38.460 0.218 0.000 1.165 181 Y HN 0.527 nan 8.280 nan 0.000 0.452 182 Q N 4.922 124.637 119.800 -0.141 0.000 2.257 182 Q HA 0.184 4.524 4.340 -0.000 0.000 0.255 182 Q C -1.027 174.652 176.000 -0.534 0.000 0.920 182 Q CA -0.275 55.384 55.803 -0.240 0.000 0.927 182 Q CB 1.025 29.730 28.738 -0.055 0.000 1.229 182 Q HN 0.887 nan 8.270 nan 0.000 0.433 183 Y N 4.611 124.631 120.300 -0.467 0.000 2.678 183 Y HA 0.363 4.913 4.550 -0.000 0.000 0.274 183 Y C -0.347 175.522 175.900 -0.053 0.000 1.114 183 Y CA 0.065 57.958 58.100 -0.346 0.000 1.274 183 Y CB 0.990 39.416 38.460 -0.057 0.000 1.438 183 Y HN 0.631 nan 8.280 nan 0.000 0.493 184 M N 1.470 120.815 119.600 -0.424 0.000 2.616 184 M HA 0.189 4.669 4.480 -0.000 0.000 0.146 184 M C -1.525 174.719 176.300 -0.094 0.000 0.928 184 M CA 0.248 55.333 55.300 -0.360 0.000 0.771 184 M CB 0.272 32.472 32.600 -0.666 0.000 3.026 184 M HN 0.280 nan 8.290 nan 0.000 0.354 185 D N -0.048 120.406 120.400 0.090 0.000 2.946 185 D HA -0.161 4.479 4.640 -0.000 0.000 0.202 185 D C -0.920 175.336 176.300 -0.074 0.000 1.068 185 D CA 2.136 56.240 54.000 0.172 0.000 1.011 185 D CB -0.678 40.202 40.800 0.133 0.000 1.105 185 D HN 0.761 nan 8.370 nan 0.000 0.425 186 D N -0.220 120.115 120.400 -0.109 0.000 2.619 186 D HA 0.548 5.188 4.640 -0.000 0.000 0.241 186 D C -0.493 175.574 176.300 -0.388 0.000 1.087 186 D CA -0.577 53.277 54.000 -0.243 0.000 0.851 186 D CB 2.043 42.742 40.800 -0.168 0.000 1.474 186 D HN -0.127 nan 8.370 nan 0.000 0.478 187 L N 1.813 122.770 121.223 -0.443 0.000 2.325 187 L HA 0.262 4.602 4.340 -0.000 0.000 0.281 187 L C -0.976 175.629 176.870 -0.441 0.000 1.004 187 L CA -0.567 54.046 54.840 -0.378 0.000 0.823 187 L CB 1.112 43.048 42.059 -0.206 0.000 1.236 187 L HN 0.306 nan 8.230 nan 0.000 0.415 188 Y N 3.597 123.948 120.300 0.084 0.000 2.821 188 Y HA 0.298 4.848 4.550 -0.000 0.000 0.331 188 Y C 0.244 176.221 175.900 0.128 0.000 1.251 188 Y CA -1.113 57.071 58.100 0.140 0.000 1.494 188 Y CB 0.108 38.701 38.460 0.222 0.000 1.493 188 Y HN 0.276 nan 8.280 nan 0.000 0.496 189 V N 0.596 120.583 119.914 0.121 0.000 2.397 189 V HA 0.682 4.802 4.120 -0.000 0.000 0.262 189 V C 0.702 176.889 176.094 0.155 0.000 1.047 189 V CA -0.499 61.857 62.300 0.093 0.000 1.003 189 V CB 0.104 31.911 31.823 -0.025 0.000 1.037 189 V HN 0.650 nan 8.190 nan 0.000 0.480 190 G N 3.424 112.344 108.800 0.200 0.000 2.454 190 G HA2 0.782 4.742 3.960 -0.000 0.000 0.329 190 G HA3 0.782 4.742 3.960 -0.000 0.000 0.329 190 G C -0.476 174.585 174.900 0.269 0.000 1.177 190 G CA -0.073 45.199 45.100 0.285 0.000 0.951 190 G HN 1.367 nan 8.290 nan 0.000 0.485 191 S N -0.213 115.727 115.700 0.400 0.000 2.588 191 S HA 0.501 4.971 4.470 -0.000 0.000 0.269 191 S C -0.923 173.781 174.600 0.174 0.000 1.157 191 S CA -0.681 57.672 58.200 0.254 0.000 0.824 191 S CB 1.917 65.266 63.200 0.248 0.000 1.126 191 S HN 0.923 nan 8.310 nan 0.000 0.464 192 D N 1.020 121.485 120.400 0.108 0.000 2.362 192 D HA -0.002 4.638 4.640 -0.000 0.000 0.238 192 D C 0.470 176.807 176.300 0.062 0.000 1.212 192 D CA -0.414 53.622 54.000 0.061 0.000 0.902 192 D CB 0.319 41.144 40.800 0.041 0.000 1.180 192 D HN 0.464 nan 8.370 nan 0.000 0.445 193 L N 1.546 122.785 121.223 0.026 0.000 3.160 193 L HA 0.008 4.348 4.340 -0.000 0.000 0.258 193 L C 0.626 177.514 176.870 0.030 0.000 1.463 193 L CA 0.775 55.622 54.840 0.011 0.000 1.153 193 L CB -2.417 39.643 42.059 0.002 0.000 1.417 193 L HN 0.297 nan 8.230 nan 0.000 0.448 194 E N 2.100 122.337 120.200 0.061 0.000 2.081 194 E HA 0.044 4.394 4.350 -0.000 0.000 0.270 194 E C 0.696 177.329 176.600 0.055 0.000 1.180 194 E CA -0.570 55.871 56.400 0.069 0.000 0.926 194 E CB 0.553 30.320 29.700 0.112 0.000 1.035 194 E HN 0.341 nan 8.360 nan 0.000 0.418 195 I N 1.388 121.980 120.570 0.036 0.000 3.290 195 I HA -0.252 3.918 4.170 -0.000 0.000 0.203 195 I C 1.428 177.564 176.117 0.032 0.000 0.966 195 I CA 1.204 62.520 61.300 0.027 0.000 2.588 195 I CB -1.860 36.154 38.000 0.022 0.000 1.096 195 I HN 0.715 nan 8.210 nan 0.000 0.619 196 G N 1.433 110.250 108.800 0.028 0.000 2.328 196 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.256 196 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.256 196 G C 0.401 175.338 174.900 0.062 0.000 1.014 196 G CA 0.133 45.251 45.100 0.030 0.000 0.620 196 G HN 0.599 nan 8.290 nan 0.000 0.530 197 Q N -0.131 119.717 119.800 0.079 0.000 2.304 197 Q HA 0.596 4.936 4.340 -0.000 0.000 0.260 197 Q C 0.842 176.974 176.000 0.221 0.000 0.965 197 Q CA 0.582 56.455 55.803 0.117 0.000 0.898 197 Q CB 1.004 29.794 28.738 0.085 0.000 1.196 197 Q HN 0.742 nan 8.270 nan 0.000 0.402 198 H N 1.037 120.138 119.070 0.053 0.000 1.797 198 H HA -0.095 4.460 4.556 -0.000 0.000 0.115 198 H C 1.495 176.861 175.328 0.062 0.000 0.908 198 H CA 0.920 57.007 56.048 0.065 0.000 0.413 198 H CB 0.154 29.951 29.762 0.059 0.000 0.314 198 H HN 0.488 nan 8.280 nan 0.000 0.208 199 R N 1.316 121.929 120.500 0.189 0.000 2.096 199 R HA -0.116 4.224 4.340 -0.000 0.000 0.240 199 R C 2.193 178.543 176.300 0.083 0.000 1.139 199 R CA 2.797 58.968 56.100 0.117 0.000 0.952 199 R CB -1.891 28.462 30.300 0.087 0.000 0.854 199 R HN 0.446 nan 8.270 nan 0.000 0.436 200 T N -0.111 114.492 114.554 0.082 0.000 2.523 200 T HA -0.172 4.178 4.350 -0.000 0.000 0.253 200 T C 1.954 176.699 174.700 0.075 0.000 1.139 200 T CA 2.003 64.145 62.100 0.070 0.000 1.230 200 T CB -0.353 68.555 68.868 0.066 0.000 0.871 200 T HN 0.418 nan 8.240 nan 0.000 0.396 201 K N 0.909 121.360 120.400 0.086 0.000 2.163 201 K HA -0.087 4.233 4.320 -0.000 0.000 0.210 201 K C 2.087 178.741 176.600 0.090 0.000 1.048 201 K CA 1.358 57.728 56.287 0.139 0.000 0.928 201 K CB -0.799 31.785 32.500 0.140 0.000 0.716 201 K HN 0.436 nan 8.250 nan 0.000 0.459 202 I N 0.256 120.823 120.570 -0.006 0.000 2.133 202 I HA -0.194 3.976 4.170 -0.000 0.000 0.238 202 I C 2.170 178.268 176.117 -0.031 0.000 1.074 202 I CA 1.314 62.578 61.300 -0.059 0.000 1.342 202 I CB -1.196 36.784 38.000 -0.034 0.000 1.053 202 I HN 0.204 nan 8.210 nan 0.000 0.404 203 E N 1.262 121.471 120.200 0.015 0.000 2.209 203 E HA -0.269 4.081 4.350 -0.000 0.000 0.196 203 E C 2.067 178.684 176.600 0.029 0.000 0.993 203 E CA 1.450 57.862 56.400 0.021 0.000 0.819 203 E CB -0.216 29.503 29.700 0.032 0.000 0.745 203 E HN 0.459 nan 8.360 nan 0.000 0.477 204 E N -0.965 119.270 120.200 0.058 0.000 2.110 204 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 204 E C 1.788 178.437 176.600 0.081 0.000 0.988 204 E CA 1.102 57.574 56.400 0.121 0.000 0.804 204 E CB -0.101 29.731 29.700 0.221 0.000 0.745 204 E HN 0.315 nan 8.360 nan 0.000 0.458 205 L N 0.778 121.931 121.223 -0.117 0.000 2.162 205 L HA 0.023 4.363 4.340 -0.000 0.000 0.205 205 L C 2.200 178.964 176.870 -0.178 0.000 1.086 205 L CA 1.341 55.940 54.840 -0.402 0.000 0.778 205 L CB -0.364 41.169 42.059 -0.876 0.000 0.928 205 L HN -0.034 nan 8.230 nan 0.000 0.446 206 R N -0.679 119.759 120.500 -0.104 0.000 2.127 206 R HA -0.195 4.145 4.340 -0.000 0.000 0.238 206 R C 2.103 178.392 176.300 -0.018 0.000 1.134 206 R CA 1.645 57.716 56.100 -0.048 0.000 0.975 206 R CB 0.042 30.338 30.300 -0.007 0.000 0.865 206 R HN 0.447 nan 8.270 nan 0.000 0.447 207 Q N -1.043 118.761 119.800 0.007 0.000 2.089 207 Q HA -0.088 4.252 4.340 -0.000 0.000 0.195 207 Q C 1.980 178.010 176.000 0.050 0.000 0.963 207 Q CA 1.252 57.076 55.803 0.034 0.000 0.834 207 Q CB -0.349 28.423 28.738 0.057 0.000 0.906 207 Q HN 0.413 nan 8.270 nan 0.000 0.452 208 H N 0.014 119.092 119.070 0.015 0.000 2.426 208 H HA -0.136 4.420 4.556 -0.000 0.000 0.298 208 H C 1.689 177.048 175.328 0.052 0.000 1.107 208 H CA 1.519 57.605 56.048 0.063 0.000 1.298 208 H CB 0.098 29.899 29.762 0.065 0.000 1.377 208 H HN 0.247 nan 8.280 nan 0.000 0.519 209 L N 0.193 121.385 121.223 -0.052 0.000 2.005 209 L HA -0.196 4.144 4.340 -0.000 0.000 0.207 209 L C 3.003 179.837 176.870 -0.060 0.000 1.072 209 L CA 0.794 55.590 54.840 -0.072 0.000 0.744 209 L CB -0.485 41.539 42.059 -0.057 0.000 0.895 209 L HN 0.261 nan 8.230 nan 0.000 0.433 210 L N -0.508 120.694 121.223 -0.036 0.000 2.083 210 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 210 L C 2.906 179.771 176.870 -0.009 0.000 1.083 210 L CA 1.183 56.015 54.840 -0.014 0.000 0.752 210 L CB -0.235 41.821 42.059 -0.004 0.000 0.899 210 L HN 0.289 nan 8.230 nan 0.000 0.433 211 R N -1.084 119.399 120.500 -0.028 0.000 2.127 211 R HA -0.222 4.118 4.340 -0.000 0.000 0.219 211 R C 1.588 177.900 176.300 0.020 0.000 1.133 211 R CA 1.730 57.821 56.100 -0.016 0.000 0.890 211 R CB -0.939 29.353 30.300 -0.012 0.000 0.804 211 R HN 0.303 nan 8.270 nan 0.000 0.443 212 W N 1.585 122.720 121.300 -0.274 0.000 3.228 212 W HA -0.013 4.647 4.660 -0.000 0.000 0.257 212 W C 0.418 176.857 176.519 -0.132 0.000 1.338 212 W CA 0.461 57.672 57.345 -0.223 0.000 1.472 212 W CB -0.096 29.131 29.460 -0.388 0.000 1.080 212 W HN 0.427 nan 8.180 nan 0.000 0.730 213 G N -1.405 107.500 108.800 0.174 0.000 2.324 213 G HA2 0.079 4.039 3.960 -0.000 0.000 0.293 213 G HA3 0.079 4.039 3.960 -0.000 0.000 0.293 213 G C -1.398 173.544 174.900 0.070 0.000 1.297 213 G CA -0.849 44.337 45.100 0.142 0.000 0.853 213 G HN -0.078 nan 8.290 nan 0.000 0.535 214 L N 1.133 122.394 121.223 0.065 0.000 2.766 214 L HA 0.363 4.703 4.340 -0.000 0.000 0.242 214 L C 1.864 178.737 176.870 0.006 0.000 1.136 214 L CA 0.935 55.796 54.840 0.035 0.000 0.933 214 L CB 0.129 42.214 42.059 0.043 0.000 1.241 214 L HN 0.934 nan 8.230 nan 0.000 0.522 215 T N -0.470 114.088 114.554 0.006 0.000 2.822 215 T HA 0.110 4.459 4.350 -0.000 0.000 0.288 215 T C 0.223 174.887 174.700 -0.060 0.000 0.991 215 T CA 0.258 62.328 62.100 -0.050 0.000 1.176 215 T CB -0.223 68.632 68.868 -0.021 0.000 0.951 215 T HN 0.381 nan 8.240 nan 0.000 0.526 216 T N 5.300 119.803 114.554 -0.085 0.000 2.892 216 T HA 0.468 4.818 4.350 -0.000 0.000 0.311 216 T C -2.675 171.995 174.700 -0.051 0.000 1.033 216 T CA -1.469 60.600 62.100 -0.052 0.000 0.991 216 T CB 1.780 70.634 68.868 -0.022 0.000 0.981 216 T HN 0.524 nan 8.240 nan 0.000 0.457 217 P HA 0.218 nan 4.420 nan 0.000 0.209 217 P C -0.405 177.032 177.300 0.228 0.000 1.843 217 P CA -0.440 62.666 63.100 0.010 0.000 0.985 217 P CB -0.001 31.669 31.700 -0.050 0.000 1.904 218 D N 3.308 123.808 120.400 0.166 0.000 5.290 218 D HA -0.164 4.476 4.640 -0.000 0.000 0.213 218 D C 0.655 176.932 176.300 -0.038 0.000 1.366 218 D CA 1.729 55.781 54.000 0.087 0.000 0.836 218 D CB 0.034 40.872 40.800 0.064 0.000 1.333 218 D HN 0.382 nan 8.370 nan 0.000 0.758 219 K N 1.737 122.092 120.400 -0.074 0.000 8.238 219 K HA -0.195 4.125 4.320 -0.000 0.000 0.897 219 K C 0.833 177.379 176.600 -0.091 0.000 2.567 219 K CA 0.319 56.505 56.287 -0.169 0.000 1.539 219 K CB -0.188 32.114 32.500 -0.330 0.000 2.089 219 K HN 0.351 nan 8.250 nan 0.000 0.344 220 K N 1.773 122.136 120.400 -0.062 0.000 2.281 220 K HA -0.154 4.166 4.320 -0.000 0.000 0.203 220 K C 0.174 176.833 176.600 0.098 0.000 1.046 220 K CA 1.921 58.219 56.287 0.020 0.000 0.938 220 K CB -0.368 32.141 32.500 0.015 0.000 0.737 220 K HN 0.725 nan 8.250 nan 0.000 0.458 221 H N 0.921 119.984 119.070 -0.011 0.000 2.692 221 H HA -0.124 4.432 4.556 -0.000 0.000 0.316 221 H C -0.686 174.652 175.328 0.017 0.000 1.176 221 H CA 0.355 56.397 56.048 -0.010 0.000 1.142 221 H CB -1.804 27.939 29.762 -0.031 0.000 1.475 221 H HN 0.351 nan 8.280 nan 0.000 0.423 222 Q N 1.338 121.199 119.800 0.102 0.000 3.026 222 Q HA 0.064 4.404 4.340 -0.000 0.000 0.258 222 Q C 0.141 176.198 176.000 0.095 0.000 1.388 222 Q CA -0.103 55.762 55.803 0.104 0.000 1.000 222 Q CB 0.364 29.154 28.738 0.088 0.000 1.634 222 Q HN 0.284 nan 8.270 nan 0.000 0.571 223 K N 2.032 122.500 120.400 0.113 0.000 2.243 223 K HA -0.014 4.306 4.320 -0.000 0.000 0.232 223 K C -0.357 176.300 176.600 0.094 0.000 1.237 223 K CA 0.059 56.406 56.287 0.101 0.000 1.161 223 K CB 0.044 32.616 32.500 0.119 0.000 1.505 223 K HN 0.451 nan 8.250 nan 0.000 0.271 224 E N 3.298 123.540 120.200 0.069 0.000 1.936 224 E HA 0.149 4.499 4.350 -0.000 0.000 0.267 224 E C -1.981 174.620 176.600 0.001 0.000 1.076 224 E CA -1.688 54.730 56.400 0.029 0.000 0.870 224 E CB 0.501 30.225 29.700 0.040 0.000 1.093 224 E HN 0.209 nan 8.360 nan 0.000 0.411 251 S N 1.178 116.936 115.700 0.097 0.000 3.452 251 S HA -0.125 4.345 4.470 -0.000 0.000 0.410 251 S C -0.063 174.711 174.600 0.290 0.000 1.076 251 S CA 0.293 58.580 58.200 0.145 0.000 1.538 251 S CB -1.019 62.242 63.200 0.102 0.000 1.006 251 S HN 0.299 nan 8.310 nan 0.000 0.576 252 W N 6.127 127.422 121.300 -0.008 0.000 1.864 252 W HA 0.158 4.817 4.660 -0.000 0.000 0.296 252 W C 0.187 176.699 176.519 -0.011 0.000 0.794 252 W CA -1.016 56.323 57.345 -0.010 0.000 2.180 252 W CB 0.261 29.715 29.460 -0.011 0.000 2.332 252 W HN 0.469 nan 8.180 nan 0.000 0.417 253 T N 0.973 115.543 114.554 0.027 0.000 2.939 253 T HA -0.172 4.178 4.350 -0.000 0.000 0.319 253 T C 1.382 175.963 174.700 -0.198 0.000 1.082 253 T CA 0.466 62.525 62.100 -0.068 0.000 1.133 253 T CB 1.817 70.660 68.868 -0.041 0.000 1.019 253 T HN 0.298 nan 8.240 nan 0.000 0.548 254 V N 3.995 123.823 119.914 -0.143 0.000 2.255 254 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 254 V C 2.383 178.365 176.094 -0.187 0.000 1.051 254 V CA 2.627 64.829 62.300 -0.163 0.000 1.018 254 V CB -0.773 30.990 31.823 -0.100 0.000 0.641 254 V HN 1.011 nan 8.190 nan 0.000 0.445 255 N N -0.380 118.235 118.700 -0.142 0.000 2.205 255 N HA -0.260 4.480 4.740 -0.000 0.000 0.186 255 N C 1.472 176.872 175.510 -0.183 0.000 1.015 255 N CA 2.022 54.992 53.050 -0.133 0.000 0.862 255 N CB -0.517 37.916 38.487 -0.090 0.000 0.986 255 N HN 0.586 nan 8.380 nan 0.000 0.429 256 D N 0.802 121.059 120.400 -0.240 0.000 2.228 256 D HA -0.099 4.541 4.640 -0.000 0.000 0.203 256 D C 1.838 177.866 176.300 -0.452 0.000 0.988 256 D CA 0.645 54.441 54.000 -0.340 0.000 0.864 256 D CB -0.067 40.464 40.800 -0.448 0.000 0.928 256 D HN 0.505 nan 8.370 nan 0.000 0.469 257 I N -0.117 120.191 120.570 -0.437 0.000 3.030 257 I HA -0.149 4.021 4.170 -0.000 0.000 0.270 257 I C 2.056 178.036 176.117 -0.227 0.000 1.211 257 I CA 0.241 61.321 61.300 -0.367 0.000 1.479 257 I CB 0.167 37.957 38.000 -0.350 0.000 1.105 257 I HN -0.145 nan 8.210 nan 0.000 0.447 258 Q N 1.144 120.827 119.800 -0.196 0.000 2.096 258 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 258 Q C 2.042 177.946 176.000 -0.160 0.000 0.982 258 Q CA 1.811 57.518 55.803 -0.160 0.000 0.850 258 Q CB -0.053 28.605 28.738 -0.135 0.000 0.901 258 Q HN 0.305 nan 8.270 nan 0.000 0.422 259 K N -0.646 119.661 120.400 -0.154 0.000 1.979 259 K HA -0.125 4.195 4.320 -0.000 0.000 0.213 259 K C 1.877 178.411 176.600 -0.111 0.000 1.036 259 K CA 0.935 57.151 56.287 -0.119 0.000 0.954 259 K CB -0.529 31.908 32.500 -0.105 0.000 0.743 259 K HN 0.155 nan 8.250 nan 0.000 0.443 260 L N 1.374 122.513 121.223 -0.139 0.000 2.017 260 L HA -0.310 4.030 4.340 -0.000 0.000 0.234 260 L C 2.125 178.962 176.870 -0.055 0.000 1.097 260 L CA 1.916 56.704 54.840 -0.086 0.000 0.816 260 L CB -0.927 41.030 42.059 -0.170 0.000 0.914 260 L HN 0.174 nan 8.230 nan 0.000 0.444 261 V N 0.076 119.934 119.914 -0.095 0.000 2.215 261 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 261 V C 2.604 178.647 176.094 -0.084 0.000 1.047 261 V CA 2.292 64.549 62.300 -0.072 0.000 0.999 261 V CB -1.662 30.103 31.823 -0.097 0.000 0.635 261 V HN 0.764 nan 8.190 nan 0.000 0.450 262 G N -0.151 108.554 108.800 -0.157 0.000 2.740 262 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.224 262 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.224 262 G C 1.649 176.422 174.900 -0.211 0.000 1.156 262 G CA 1.616 46.552 45.100 -0.273 0.000 0.766 262 G HN 0.389 nan 8.290 nan 0.000 0.623 263 K N -0.406 119.975 120.400 -0.032 0.000 2.098 263 K HA 0.162 4.482 4.320 -0.000 0.000 0.203 263 K C 2.430 179.148 176.600 0.197 0.000 1.051 263 K CA 0.426 56.808 56.287 0.158 0.000 0.957 263 K CB -0.844 31.744 32.500 0.148 0.000 0.738 263 K HN 0.317 nan 8.250 nan 0.000 0.447 264 L N 3.267 124.556 121.223 0.110 0.000 1.971 264 L HA -0.229 4.111 4.340 -0.000 0.000 0.215 264 L C 1.992 178.958 176.870 0.160 0.000 1.072 264 L CA 1.986 56.899 54.840 0.122 0.000 0.758 264 L CB -1.254 40.851 42.059 0.077 0.000 0.889 264 L HN 0.352 nan 8.230 nan 0.000 0.433 265 N N -1.213 117.559 118.700 0.121 0.000 2.132 265 N HA -0.300 4.440 4.740 -0.000 0.000 0.191 265 N C 1.766 177.465 175.510 0.315 0.000 1.015 265 N CA 2.075 55.214 53.050 0.149 0.000 0.864 265 N CB -0.451 38.062 38.487 0.043 0.000 1.006 265 N HN 0.508 nan 8.380 nan 0.000 0.430 266 W N 0.932 122.268 121.300 0.060 0.000 2.576 266 W HA 0.356 5.016 4.660 -0.000 0.000 0.270 266 W C 2.592 179.170 176.519 0.098 0.000 1.255 266 W CA 0.450 57.836 57.345 0.069 0.000 1.314 266 W CB -0.980 28.519 29.460 0.064 0.000 1.101 266 W HN 0.179 nan 8.180 nan 0.000 0.595 267 A N -0.205 122.808 122.820 0.321 0.000 1.832 267 A HA -0.142 4.178 4.320 -0.000 0.000 0.214 267 A C 1.560 179.252 177.584 0.181 0.000 1.200 267 A CA 1.405 53.580 52.037 0.230 0.000 0.610 267 A CB -1.341 17.803 19.000 0.239 0.000 0.842 267 A HN -0.037 nan 8.150 nan 0.000 0.444 268 S N -0.039 115.841 115.700 0.301 0.000 2.898 268 S HA 0.199 4.669 4.470 -0.000 0.000 0.324 268 S C 0.616 175.319 174.600 0.172 0.000 1.171 268 S CA 0.562 58.975 58.200 0.355 0.000 1.288 268 S CB -0.236 63.150 63.200 0.310 0.000 1.490 268 S HN 0.612 nan 8.310 nan 0.000 0.570 269 Q N 3.479 123.304 119.800 0.041 0.000 2.038 269 Q HA 0.233 4.573 4.340 -0.000 0.000 0.202 269 Q C -0.179 175.756 176.000 -0.110 0.000 0.690 269 Q CA -0.005 55.787 55.803 -0.019 0.000 0.834 269 Q CB 0.243 28.939 28.738 -0.069 0.000 1.250 269 Q HN 0.669 nan 8.270 nan 0.000 0.430 270 I N 2.729 123.149 120.570 -0.251 0.000 2.541 270 I HA 0.319 4.489 4.170 -0.000 0.000 0.295 270 I C -1.343 174.244 176.117 -0.883 0.000 1.137 270 I CA -0.026 61.021 61.300 -0.422 0.000 1.256 270 I CB -0.018 37.731 38.000 -0.418 0.000 1.648 270 I HN 0.134 nan 8.210 nan 0.000 0.570 271 Y N 0.887 121.189 120.300 0.003 0.000 3.069 271 Y HA 0.203 4.753 4.550 -0.000 0.000 0.401 271 Y C -2.615 173.290 175.900 0.008 0.000 1.245 271 Y CA -1.639 56.464 58.100 0.005 0.000 1.142 271 Y CB -0.018 38.448 38.460 0.011 0.000 1.904 271 Y HN -0.020 nan 8.280 nan 0.000 0.431 272 P HA 0.397 nan 4.420 nan 0.000 0.287 272 P C -0.105 177.261 177.300 0.109 0.000 1.296 272 P CA -0.419 62.749 63.100 0.114 0.000 0.811 272 P CB 1.080 32.828 31.700 0.080 0.000 1.211 273 G N 0.636 109.480 108.800 0.074 0.000 2.726 273 G HA2 0.233 4.193 3.960 -0.000 0.000 0.283 273 G HA3 0.233 4.193 3.960 -0.000 0.000 0.283 273 G C -0.071 174.863 174.900 0.056 0.000 0.689 273 G CA 0.058 45.198 45.100 0.067 0.000 2.087 273 G HN 0.304 nan 8.290 nan 0.000 0.546 274 I N 0.914 121.524 120.570 0.065 0.000 2.365 274 I HA 0.229 4.399 4.170 -0.000 0.000 0.291 274 I C 0.731 176.871 176.117 0.039 0.000 1.004 274 I CA -0.947 60.375 61.300 0.036 0.000 1.311 274 I CB 1.095 39.097 38.000 0.003 0.000 1.401 274 I HN 0.299 nan 8.210 nan 0.000 0.491 275 K N 4.392 124.807 120.400 0.025 0.000 2.586 275 K HA 0.013 4.333 4.320 -0.000 0.000 0.280 275 K C 0.439 177.058 176.600 0.031 0.000 0.972 275 K CA 0.625 56.927 56.287 0.025 0.000 1.040 275 K CB 0.562 33.071 32.500 0.015 0.000 0.870 275 K HN 0.541 nan 8.250 nan 0.000 0.497 276 V N 2.263 122.198 119.914 0.034 0.000 3.041 276 V HA -0.009 4.111 4.120 -0.000 0.000 0.243 276 V C 1.710 177.819 176.094 0.026 0.000 1.684 276 V CA 0.158 62.480 62.300 0.036 0.000 1.063 276 V CB -0.009 31.841 31.823 0.044 0.000 0.978 276 V HN 0.786 nan 8.190 nan 0.000 0.413 277 R N 0.353 120.866 120.500 0.021 0.000 2.103 277 R HA -0.222 4.118 4.340 -0.000 0.000 0.234 277 R C 2.135 178.441 176.300 0.011 0.000 1.132 277 R CA 2.761 58.869 56.100 0.012 0.000 0.925 277 R CB -0.343 29.965 30.300 0.014 0.000 0.842 277 R HN 0.498 nan 8.270 nan 0.000 0.430 278 Q N 0.017 119.825 119.800 0.014 0.000 2.561 278 Q HA -0.065 4.275 4.340 -0.000 0.000 0.217 278 Q C 1.608 177.620 176.000 0.020 0.000 0.980 278 Q CA 0.731 56.543 55.803 0.014 0.000 0.927 278 Q CB 0.076 28.823 28.738 0.014 0.000 0.980 278 Q HN 0.391 nan 8.270 nan 0.000 0.525 279 L N -1.684 119.553 121.223 0.025 0.000 2.221 279 L HA 0.005 4.345 4.340 -0.000 0.000 0.202 279 L C 2.143 179.019 176.870 0.010 0.000 1.074 279 L CA 0.857 55.719 54.840 0.037 0.000 0.795 279 L CB -0.646 41.446 42.059 0.055 0.000 0.960 279 L HN 0.386 nan 8.230 nan 0.000 0.458 280 C N 1.100 120.400 119.300 -0.001 0.000 2.647 280 C HA -0.285 4.175 4.460 -0.000 0.000 0.287 280 C C 2.740 177.713 174.990 -0.029 0.000 1.191 280 C CA 1.974 60.978 59.018 -0.022 0.000 1.792 280 C CB -1.265 26.465 27.740 -0.016 0.000 1.976 280 C HN 0.731 nan 8.230 nan 0.000 0.424 281 K N 0.017 120.406 120.400 -0.019 0.000 2.296 281 K HA -0.285 4.035 4.320 -0.000 0.000 0.206 281 K C 1.871 178.457 176.600 -0.022 0.000 1.042 281 K CA 2.091 58.367 56.287 -0.018 0.000 0.934 281 K CB -0.540 31.954 32.500 -0.009 0.000 0.727 281 K HN 0.639 nan 8.250 nan 0.000 0.480 282 L N 1.310 122.521 121.223 -0.020 0.000 2.054 282 L HA -0.207 4.133 4.340 -0.000 0.000 0.220 282 L C 0.714 177.563 176.870 -0.034 0.000 1.081 282 L CA 1.757 56.585 54.840 -0.020 0.000 0.780 282 L CB -0.648 41.398 42.059 -0.021 0.000 0.893 282 L HN 0.197 nan 8.230 nan 0.000 0.438 283 L N 2.460 123.651 121.223 -0.053 0.000 2.401 283 L HA 0.195 4.535 4.340 -0.000 0.000 0.283 283 L C 0.341 177.185 176.870 -0.044 0.000 1.151 283 L CA -0.409 54.395 54.840 -0.059 0.000 0.942 283 L CB -0.518 41.492 42.059 -0.081 0.000 1.283 283 L HN 0.245 nan 8.230 nan 0.000 0.442 284 R N 1.797 122.278 120.500 -0.033 0.000 2.902 284 R HA 0.823 5.163 4.340 -0.000 0.000 0.258 284 R C 0.540 176.825 176.300 -0.025 0.000 1.071 284 R CA 0.010 56.095 56.100 -0.026 0.000 1.024 284 R CB 0.375 30.664 30.300 -0.018 0.000 1.184 284 R HN 0.466 nan 8.270 nan 0.000 0.492 285 G N 0.218 109.005 108.800 -0.021 0.000 2.889 285 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.308 285 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.308 285 G C -0.318 174.569 174.900 -0.023 0.000 1.248 285 G CA 0.954 46.042 45.100 -0.019 0.000 0.982 285 G HN 0.962 nan 8.290 nan 0.000 0.571 286 T N -0.682 113.857 114.554 -0.024 0.000 2.660 286 T HA 0.552 4.902 4.350 -0.000 0.000 0.299 286 T C -1.539 173.145 174.700 -0.028 0.000 1.763 286 T CA 0.014 62.097 62.100 -0.027 0.000 0.959 286 T CB 1.218 70.073 68.868 -0.022 0.000 1.935 286 T HN 1.492 nan 8.240 nan 0.000 0.470 287 K N -0.111 120.272 120.400 -0.028 0.000 3.493 287 K HA 0.036 4.356 4.320 -0.000 0.000 0.735 287 K C -0.682 175.899 176.600 -0.033 0.000 1.091 287 K CA 0.487 56.758 56.287 -0.026 0.000 1.154 287 K CB -1.529 30.958 32.500 -0.021 0.000 2.332 287 K HN 0.772 nan 8.250 nan 0.000 0.339 288 A N 2.434 125.233 122.820 -0.035 0.000 3.260 288 A HA 0.497 4.817 4.320 -0.000 0.000 0.268 288 A C 0.852 178.413 177.584 -0.039 0.000 1.491 288 A CA -0.217 51.794 52.037 -0.043 0.000 1.181 288 A CB -0.681 18.288 19.000 -0.052 0.000 1.137 288 A HN 0.567 nan 8.150 nan 0.000 0.642 289 L N -4.132 117.072 121.223 -0.032 0.000 4.114 289 L HA 0.299 4.639 4.340 -0.000 0.000 0.398 289 L C 0.207 177.067 176.870 -0.016 0.000 1.159 289 L CA -0.295 54.531 54.840 -0.023 0.000 1.399 289 L CB -0.402 41.648 42.059 -0.016 0.000 1.605 289 L HN -0.040 nan 8.230 nan 0.000 0.629 290 T N 1.464 116.007 114.554 -0.020 0.000 2.899 290 T HA 0.430 4.780 4.350 -0.000 0.000 0.284 290 T C -0.024 174.669 174.700 -0.011 0.000 1.004 290 T CA -0.367 61.727 62.100 -0.011 0.000 1.043 290 T CB 1.273 70.133 68.868 -0.013 0.000 1.013 290 T HN 0.129 nan 8.240 nan 0.000 0.518 291 E N 0.978 121.184 120.200 0.009 0.000 2.248 291 E HA 0.495 4.845 4.350 -0.000 0.000 0.272 291 E C -0.696 175.918 176.600 0.024 0.000 1.008 291 E CA -0.744 55.673 56.400 0.027 0.000 0.856 291 E CB 1.314 31.055 29.700 0.069 0.000 1.120 291 E HN 0.195 nan 8.360 nan 0.000 0.397 292 V N 3.985 123.914 119.914 0.025 0.000 2.532 292 V HA 0.137 4.257 4.120 -0.000 0.000 0.295 292 V C 1.277 177.447 176.094 0.128 0.000 1.041 292 V CA -0.536 61.781 62.300 0.029 0.000 0.926 292 V CB 0.761 32.554 31.823 -0.050 0.000 0.992 292 V HN 0.636 nan 8.190 nan 0.000 0.457 293 I N 2.502 123.135 120.570 0.104 0.000 4.905 293 I HA -0.203 3.967 4.170 -0.000 0.000 0.038 293 I C -1.398 174.791 176.117 0.121 0.000 0.635 293 I CA 1.142 62.512 61.300 0.115 0.000 0.220 293 I CB -2.589 35.495 38.000 0.140 0.000 0.327 293 I HN 0.623 nan 8.210 nan 0.000 0.151 294 P HA 0.589 nan 4.420 nan 0.000 0.273 294 P C -1.208 176.104 177.300 0.020 0.000 1.531 294 P CA -0.059 63.124 63.100 0.139 0.000 1.027 294 P CB 0.385 32.111 31.700 0.044 0.000 1.387 295 L N 0.148 121.398 121.223 0.045 0.000 4.467 295 L HA 0.431 4.771 4.340 -0.000 0.000 0.251 295 L C -1.049 175.839 176.870 0.030 0.000 1.070 295 L CA -0.330 54.515 54.840 0.008 0.000 1.338 295 L CB 0.003 42.059 42.059 -0.006 0.000 1.985 295 L HN 0.162 nan 8.230 nan 0.000 0.676 296 T N -0.519 114.054 114.554 0.031 0.000 2.802 296 T HA 0.600 4.950 4.350 -0.000 0.000 0.311 296 T C -0.818 173.897 174.700 0.025 0.000 1.405 296 T CA -0.803 61.317 62.100 0.034 0.000 1.016 296 T CB 2.152 71.052 68.868 0.052 0.000 1.352 296 T HN 0.505 nan 8.240 nan 0.000 0.498 297 E N 1.930 122.142 120.200 0.020 0.000 2.289 297 E HA 0.457 4.807 4.350 -0.000 0.000 0.278 297 E C 0.064 176.676 176.600 0.020 0.000 1.032 297 E CA -0.050 56.359 56.400 0.014 0.000 0.854 297 E CB 0.338 30.044 29.700 0.010 0.000 1.046 297 E HN 0.581 nan 8.360 nan 0.000 0.409 298 E N 0.167 120.379 120.200 0.019 0.000 3.628 298 E HA -0.291 4.059 4.350 -0.000 0.000 0.309 298 E C -0.059 176.563 176.600 0.036 0.000 0.839 298 E CA 1.215 57.628 56.400 0.022 0.000 1.123 298 E CB -1.690 28.021 29.700 0.018 0.000 1.568 298 E HN 0.492 nan 8.360 nan 0.000 0.440 299 A N 0.091 122.938 122.820 0.045 0.000 2.185 299 A HA 0.259 4.579 4.320 -0.000 0.000 0.208 299 A C 1.552 179.174 177.584 0.064 0.000 2.237 299 A CA 0.256 52.339 52.037 0.078 0.000 1.587 299 A CB -0.098 18.959 19.000 0.096 0.000 1.091 299 A HN -0.006 nan 8.150 nan 0.000 0.449 300 E N 0.358 120.582 120.200 0.041 0.000 2.187 300 E HA -0.143 4.207 4.350 -0.000 0.000 0.199 300 E C 0.744 177.343 176.600 -0.001 0.000 1.004 300 E CA 0.696 57.097 56.400 0.001 0.000 0.813 300 E CB -0.210 29.473 29.700 -0.029 0.000 0.736 300 E HN 0.397 nan 8.360 nan 0.000 0.468 301 L N 0.670 121.897 121.223 0.006 0.000 2.865 301 L HA 0.136 4.476 4.340 -0.000 0.000 0.233 301 L C 0.502 177.377 176.870 0.008 0.000 1.320 301 L CA 0.819 55.660 54.840 0.001 0.000 1.225 301 L CB -0.268 41.791 42.059 -0.000 0.000 1.542 301 L HN 0.100 nan 8.230 nan 0.000 0.432 302 E N -0.774 119.434 120.200 0.014 0.000 1.338 302 E HA -0.122 4.228 4.350 -0.000 0.000 0.206 302 E C 1.245 177.863 176.600 0.031 0.000 0.983 302 E CA 0.246 56.657 56.400 0.019 0.000 1.002 302 E CB -0.268 29.448 29.700 0.027 0.000 4.624 302 E HN 0.460 nan 8.360 nan 0.000 0.692 303 L N 1.014 122.265 121.223 0.045 0.000 2.023 303 L HA 0.198 4.538 4.340 -0.000 0.000 0.205 303 L C 2.316 179.201 176.870 0.025 0.000 1.073 303 L CA 2.137 57.017 54.840 0.067 0.000 0.745 303 L CB -0.220 41.894 42.059 0.092 0.000 0.900 303 L HN 0.204 nan 8.230 nan 0.000 0.435 304 A N -0.333 122.487 122.820 0.000 0.000 1.873 304 A HA -0.253 4.067 4.320 -0.000 0.000 0.215 304 A C 2.185 179.758 177.584 -0.019 0.000 1.186 304 A CA 1.654 53.680 52.037 -0.018 0.000 0.616 304 A CB -0.848 18.135 19.000 -0.030 0.000 0.823 304 A HN 0.614 nan 8.150 nan 0.000 0.442 305 E N -0.077 120.114 120.200 -0.015 0.000 2.136 305 E HA -0.251 4.099 4.350 -0.000 0.000 0.202 305 E C 1.940 178.521 176.600 -0.033 0.000 1.019 305 E CA 1.688 58.075 56.400 -0.022 0.000 0.819 305 E CB -0.118 29.573 29.700 -0.014 0.000 0.739 305 E HN 0.638 nan 8.360 nan 0.000 0.458 306 N N -0.093 118.594 118.700 -0.021 0.000 2.173 306 N HA -0.135 4.604 4.740 -0.000 0.000 0.184 306 N C 1.912 177.401 175.510 -0.035 0.000 1.025 306 N CA 0.714 53.746 53.050 -0.030 0.000 0.852 306 N CB -0.199 38.291 38.487 0.006 0.000 0.998 306 N HN 0.148 nan 8.380 nan 0.000 0.427 307 R N 1.523 122.013 120.500 -0.018 0.000 2.133 307 R HA -0.170 4.170 4.340 -0.000 0.000 0.245 307 R C 1.358 177.637 176.300 -0.035 0.000 1.137 307 R CA 1.680 57.767 56.100 -0.020 0.000 0.947 307 R CB -0.018 30.269 30.300 -0.021 0.000 0.865 307 R HN 0.204 nan 8.270 nan 0.000 0.437 308 E N 0.447 120.622 120.200 -0.041 0.000 2.204 308 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 308 E C 2.000 178.560 176.600 -0.067 0.000 0.989 308 E CA 0.552 56.925 56.400 -0.046 0.000 0.824 308 E CB -0.160 29.515 29.700 -0.042 0.000 0.756 308 E HN 0.419 nan 8.360 nan 0.000 0.477 309 I N 0.884 121.400 120.570 -0.091 0.000 2.614 309 I HA -0.126 4.044 4.170 -0.000 0.000 0.258 309 I C 1.231 177.245 176.117 -0.172 0.000 1.189 309 I CA 0.613 61.818 61.300 -0.158 0.000 1.462 309 I CB -0.708 37.163 38.000 -0.215 0.000 1.092 309 I HN 0.007 nan 8.210 nan 0.000 0.442 310 L N 3.477 124.644 121.223 -0.093 0.000 2.358 310 L HA 0.216 4.556 4.340 -0.000 0.000 0.274 310 L C 0.026 176.882 176.870 -0.024 0.000 1.136 310 L CA -0.138 54.677 54.840 -0.042 0.000 0.970 310 L CB -0.371 41.685 42.059 -0.005 0.000 1.314 310 L HN 0.197 nan 8.230 nan 0.000 0.427 311 K N 1.216 121.604 120.400 -0.020 0.000 2.695 311 K HA 0.245 4.565 4.320 -0.000 0.000 0.255 311 K C 0.104 176.708 176.600 0.006 0.000 1.016 311 K CA -0.721 55.560 56.287 -0.011 0.000 0.928 311 K CB 2.071 34.559 32.500 -0.019 0.000 1.235 311 K HN 0.107 nan 8.250 nan 0.000 0.467 312 E N 2.875 123.082 120.200 0.010 0.000 2.598 312 E HA -0.268 4.082 4.350 -0.000 0.000 0.250 312 E C -0.779 175.842 176.600 0.035 0.000 1.037 312 E CA 3.419 59.831 56.400 0.020 0.000 1.274 312 E CB -0.787 28.919 29.700 0.010 0.000 1.177 312 E HN 0.740 nan 8.360 nan 0.000 0.490 313 P HA -0.094 nan 4.420 nan 0.000 0.229 313 P C 1.084 178.402 177.300 0.029 0.000 1.150 313 P CA 0.930 64.046 63.100 0.027 0.000 0.765 313 P CB 0.057 31.767 31.700 0.016 0.000 0.783 314 V N -0.724 119.206 119.914 0.026 0.000 2.720 314 V HA -0.269 3.851 4.120 -0.000 0.000 0.256 314 V C 2.574 178.699 176.094 0.052 0.000 1.082 314 V CA 1.919 64.228 62.300 0.014 0.000 1.101 314 V CB -2.499 29.299 31.823 -0.041 0.000 0.693 314 V HN 0.374 nan 8.190 nan 0.000 0.479 315 H N -0.089 119.038 119.070 0.095 0.000 1.466 315 H HA 0.002 4.558 4.556 -0.000 0.000 0.091 315 H C 1.554 176.938 175.328 0.094 0.000 0.940 315 H CA 2.074 58.189 56.048 0.112 0.000 1.899 315 H CB -1.198 28.610 29.762 0.077 0.000 2.257 315 H HN 1.154 nan 8.280 nan 0.000 0.962 316 G N -4.271 104.566 108.800 0.062 0.000 2.491 316 G HA2 0.495 4.455 3.960 -0.000 0.000 0.183 316 G HA3 0.495 4.455 3.960 -0.000 0.000 0.183 316 G C 1.112 176.032 174.900 0.035 0.000 1.221 316 G CA 1.508 46.637 45.100 0.047 0.000 0.996 316 G HN 1.925 nan 8.290 nan 0.000 0.474 317 V N 0.570 120.500 119.914 0.027 0.000 3.394 317 V HA 0.485 4.605 4.120 -0.000 0.000 0.340 317 V C 1.152 177.255 176.094 0.015 0.000 1.174 317 V CA 1.336 63.647 62.300 0.018 0.000 1.368 317 V CB -2.027 29.803 31.823 0.012 0.000 1.111 317 V HN 1.925 nan 8.190 nan 0.000 0.420 318 Y N -0.324 119.990 120.300 0.023 0.000 2.486 318 Y HA 0.584 5.134 4.550 -0.000 0.000 0.348 318 Y C -0.097 175.815 175.900 0.021 0.000 1.000 318 Y CA -0.463 57.650 58.100 0.021 0.000 1.253 318 Y CB -0.682 37.799 38.460 0.035 0.000 1.140 318 Y HN 1.412 nan 8.280 nan 0.000 0.526 319 Y N -0.047 120.255 120.300 0.003 0.000 2.562 319 Y HA 0.673 5.223 4.550 -0.000 0.000 0.345 319 Y C -0.304 175.572 175.900 -0.040 0.000 1.045 319 Y CA -1.737 56.362 58.100 -0.002 0.000 1.028 319 Y CB 0.509 38.969 38.460 -0.001 0.000 1.297 319 Y HN 1.332 nan 8.280 nan 0.000 0.463 320 D N 0.562 120.933 120.400 -0.049 0.000 2.255 320 D HA 0.723 5.363 4.640 -0.000 0.000 0.249 320 D C -1.924 174.325 176.300 -0.085 0.000 1.078 320 D CA -0.755 53.170 54.000 -0.125 0.000 0.896 320 D CB 1.166 41.870 40.800 -0.159 0.000 1.194 320 D HN 1.487 nan 8.370 nan 0.000 0.429 321 P HA 0.769 nan 4.420 nan 0.000 0.244 321 P C -0.017 177.231 177.300 -0.086 0.000 1.619 321 P CA 0.466 63.522 63.100 -0.072 0.000 1.275 321 P CB 0.615 32.279 31.700 -0.061 0.000 1.297 322 S N 1.295 116.952 115.700 -0.071 0.000 3.399 322 S HA 0.453 4.923 4.470 -0.000 0.000 0.267 322 S C 1.198 175.763 174.600 -0.058 0.000 1.088 322 S CA 1.333 59.490 58.200 -0.071 0.000 1.306 322 S CB -0.939 62.236 63.200 -0.041 0.000 1.601 322 S HN 1.078 nan 8.310 nan 0.000 0.558 323 K N -1.014 119.344 120.400 -0.069 0.000 1.636 323 K HA 0.457 4.777 4.320 -0.000 0.000 0.111 323 K C -0.027 176.537 176.600 -0.060 0.000 2.185 323 K CA 0.780 57.036 56.287 -0.053 0.000 1.003 323 K CB -1.168 31.308 32.500 -0.040 0.000 2.340 323 K HN 1.233 nan 8.250 nan 0.000 0.365 324 D N 0.054 120.405 120.400 -0.082 0.000 2.505 324 D HA 0.829 5.469 4.640 -0.000 0.000 0.249 324 D C 0.430 176.656 176.300 -0.123 0.000 1.082 324 D CA 0.021 53.970 54.000 -0.085 0.000 0.839 324 D CB 0.872 41.628 40.800 -0.073 0.000 1.317 324 D HN 1.410 nan 8.370 nan 0.000 0.497 325 L N 0.145 121.297 121.223 -0.118 0.000 2.573 325 L HA 0.532 4.872 4.340 -0.000 0.000 0.290 325 L C 1.394 178.134 176.870 -0.217 0.000 1.247 325 L CA 0.411 55.157 54.840 -0.155 0.000 0.876 325 L CB -0.957 41.022 42.059 -0.133 0.000 1.123 325 L HN 1.454 nan 8.230 nan 0.000 0.505 326 I N 3.024 123.426 120.570 -0.281 0.000 2.278 326 I HA 0.740 4.910 4.170 -0.000 0.000 0.296 326 I C 0.899 176.765 176.117 -0.418 0.000 1.121 326 I CA -0.422 60.651 61.300 -0.378 0.000 1.267 326 I CB -0.587 37.144 38.000 -0.448 0.000 1.447 326 I HN 1.822 nan 8.210 nan 0.000 0.509 327 A N 4.299 126.833 122.820 -0.477 0.000 2.371 327 A HA 0.843 5.163 4.320 -0.000 0.000 0.257 327 A C 0.393 177.505 177.584 -0.786 0.000 1.089 327 A CA 0.436 52.125 52.037 -0.580 0.000 0.794 327 A CB 0.106 18.792 19.000 -0.524 0.000 1.029 327 A HN 2.004 nan 8.150 nan 0.000 0.488 328 E N -1.087 118.773 120.200 -0.567 0.000 2.340 328 E HA 0.684 5.034 4.350 -0.000 0.000 0.273 328 E C -0.899 175.702 176.600 0.001 0.000 0.891 328 E CA -0.090 56.113 56.400 -0.329 0.000 0.757 328 E CB 1.417 30.908 29.700 -0.348 0.000 1.231 328 E HN 2.369 nan 8.360 nan 0.000 0.439 329 I N 0.526 121.219 120.570 0.205 0.000 2.517 329 I HA 0.876 5.046 4.170 -0.000 0.000 0.280 329 I C 0.144 176.466 176.117 0.342 0.000 1.061 329 I CA -0.192 61.271 61.300 0.273 0.000 1.091 329 I CB 0.569 38.740 38.000 0.285 0.000 1.205 329 I HN 1.198 nan 8.210 nan 0.000 0.459 330 Q N 3.153 123.164 119.800 0.351 0.000 2.279 330 Q HA 0.744 5.084 4.340 -0.000 0.000 0.256 330 Q C 0.062 176.287 176.000 0.375 0.000 0.937 330 Q CA -0.252 55.795 55.803 0.407 0.000 0.933 330 Q CB 0.557 29.486 28.738 0.318 0.000 1.189 330 Q HN 2.074 nan 8.270 nan 0.000 0.417 331 K N 1.599 122.219 120.400 0.368 0.000 2.316 331 K HA 0.696 5.016 4.320 -0.000 0.000 0.267 331 K C 0.339 176.952 176.600 0.021 0.000 1.025 331 K CA -0.091 56.310 56.287 0.190 0.000 0.896 331 K CB 0.334 32.889 32.500 0.092 0.000 1.124 331 K HN 1.504 nan 8.250 nan 0.000 0.451 332 Q N 0.946 120.617 119.800 -0.215 0.000 2.262 332 Q HA 0.339 4.679 4.340 -0.000 0.000 0.298 332 Q C 1.388 176.884 176.000 -0.839 0.000 1.083 332 Q CA 0.760 55.821 55.803 -1.237 0.000 0.962 332 Q CB 0.147 28.451 28.738 -0.724 0.000 1.104 332 Q HN 1.248 nan 8.270 nan 0.000 0.376 333 G N -0.251 108.012 108.800 -0.894 0.000 2.545 333 G HA2 0.384 4.344 3.960 -0.000 0.000 0.212 333 G HA3 0.384 4.344 3.960 -0.000 0.000 0.212 333 G C 0.907 175.572 174.900 -0.392 0.000 1.144 333 G CA 2.049 46.870 45.100 -0.466 0.000 0.813 333 G HN 1.670 nan 8.290 nan 0.000 0.531 334 Q N -2.361 117.184 119.800 -0.426 0.000 7.937 334 Q HA 0.184 4.524 4.340 -0.000 0.000 0.369 334 Q C 1.974 177.882 176.000 -0.154 0.000 0.942 334 Q CA 1.010 56.667 55.803 -0.243 0.000 0.542 334 Q CB -1.032 27.612 28.738 -0.156 0.000 0.166 334 Q HN 0.910 nan 8.270 nan 0.000 0.897 335 G N -0.055 108.709 108.800 -0.060 0.000 2.709 335 G HA2 0.487 4.447 3.960 -0.000 0.000 0.208 335 G HA3 0.487 4.447 3.960 -0.000 0.000 0.208 335 G C 0.949 175.918 174.900 0.115 0.000 1.129 335 G CA 2.048 47.180 45.100 0.053 0.000 0.793 335 G HN 1.440 nan 8.290 nan 0.000 0.524 336 Q N -0.589 119.219 119.800 0.013 0.000 2.205 336 Q HA 0.656 4.996 4.340 -0.000 0.000 0.249 336 Q C -1.311 174.761 176.000 0.121 0.000 0.948 336 Q CA -0.877 54.953 55.803 0.043 0.000 0.895 336 Q CB 1.137 29.849 28.738 -0.045 0.000 1.249 336 Q HN 0.368 nan 8.270 nan 0.000 0.458 337 W N 0.811 122.169 121.300 0.097 0.000 2.756 337 W HA 0.585 5.245 4.660 -0.000 0.000 0.333 337 W C -0.401 176.272 176.519 0.257 0.000 1.025 337 W CA -0.138 57.350 57.345 0.239 0.000 1.246 337 W CB 1.484 31.222 29.460 0.464 0.000 1.358 337 W HN 1.170 nan 8.180 nan 0.000 0.444 338 T N 3.382 118.150 114.554 0.357 0.000 2.845 338 T HA 0.514 4.864 4.350 -0.000 0.000 0.288 338 T C -0.925 174.048 174.700 0.454 0.000 0.980 338 T CA -0.017 62.272 62.100 0.314 0.000 1.071 338 T CB 0.783 69.804 68.868 0.256 0.000 0.941 338 T HN 0.321 nan 8.240 nan 0.000 0.487 339 Y N -1.042 119.474 120.300 0.361 0.000 2.602 339 Y HA 0.807 5.357 4.550 -0.000 0.000 0.342 339 Y C -0.305 175.803 175.900 0.347 0.000 1.029 339 Y CA -1.394 56.919 58.100 0.355 0.000 1.080 339 Y CB 1.004 39.666 38.460 0.337 0.000 1.284 339 Y HN 0.732 nan 8.280 nan 0.000 0.485 340 Q N 1.239 121.404 119.800 0.610 0.000 2.709 340 Q HA 0.680 5.020 4.340 -0.000 0.000 0.232 340 Q C -1.484 174.766 176.000 0.417 0.000 0.856 340 Q CA -0.071 56.023 55.803 0.484 0.000 0.788 340 Q CB 0.299 29.357 28.738 0.535 0.000 1.386 340 Q HN 1.719 nan 8.270 nan 0.000 0.453 341 I N 1.903 122.690 120.570 0.362 0.000 2.396 341 I HA 0.853 5.023 4.170 -0.000 0.000 0.289 341 I C -0.097 176.066 176.117 0.077 0.000 1.056 341 I CA -0.807 60.562 61.300 0.116 0.000 1.365 341 I CB -0.739 37.362 38.000 0.169 0.000 1.407 341 I HN 1.163 nan 8.210 nan 0.000 0.509 342 Y N 2.555 122.837 120.300 -0.030 0.000 2.524 342 Y HA 0.675 5.225 4.550 -0.000 0.000 0.347 342 Y C 0.701 176.519 175.900 -0.137 0.000 1.005 342 Y CA -0.685 57.374 58.100 -0.068 0.000 1.025 342 Y CB 1.148 39.604 38.460 -0.007 0.000 1.275 342 Y HN 0.712 nan 8.280 nan 0.000 0.460 343 Q N 1.354 121.167 119.800 0.020 0.000 2.163 343 Q HA 0.480 4.820 4.340 -0.000 0.000 0.198 343 Q C 0.404 176.446 176.000 0.070 0.000 0.954 343 Q CA 1.715 57.476 55.803 -0.069 0.000 0.851 343 Q CB -0.297 28.354 28.738 -0.145 0.000 0.928 343 Q HN 1.303 nan 8.270 nan 0.000 0.459 344 E N -1.698 118.604 120.200 0.170 0.000 2.415 344 E HA 0.560 4.910 4.350 -0.000 0.000 0.302 344 E C -1.494 175.121 176.600 0.026 0.000 0.907 344 E CA -0.357 56.111 56.400 0.113 0.000 0.798 344 E CB -0.183 29.531 29.700 0.024 0.000 1.315 344 E HN 1.230 nan 8.360 nan 0.000 0.396 345 P HA 0.247 nan 4.420 nan 0.000 0.299 345 P C 0.831 177.951 177.300 -0.299 0.000 1.967 345 P CA 1.810 64.759 63.100 -0.251 0.000 1.761 345 P CB -0.796 30.819 31.700 -0.141 0.000 0.243 346 F N -1.152 118.619 119.950 -0.300 0.000 2.021 346 F HA 0.339 4.866 4.527 -0.000 0.000 0.171 346 F C 1.303 177.007 175.800 -0.160 0.000 1.167 346 F CA 2.242 60.111 58.000 -0.219 0.000 0.764 346 F CB -2.029 36.868 39.000 -0.172 0.000 0.808 346 F HN 1.482 nan 8.300 nan 0.000 0.698 347 K N 0.171 120.491 120.400 -0.133 0.000 3.088 347 K HA 0.581 4.901 4.320 -0.000 0.000 0.193 347 K C -0.373 176.238 176.600 0.019 0.000 1.176 347 K CA 0.176 56.429 56.287 -0.057 0.000 0.907 347 K CB -0.948 31.530 32.500 -0.037 0.000 1.139 347 K HN 2.073 nan 8.250 nan 0.000 0.597 348 N N -0.156 118.566 118.700 0.036 0.000 2.458 348 N HA 0.540 5.280 4.740 -0.000 0.000 0.258 348 N C 1.236 176.812 175.510 0.109 0.000 1.219 348 N CA 0.421 53.552 53.050 0.134 0.000 0.902 348 N CB 0.814 39.373 38.487 0.121 0.000 1.076 348 N HN 1.444 nan 8.380 nan 0.000 0.455 349 L N -1.733 119.571 121.223 0.135 0.000 2.640 349 L HA 0.781 5.121 4.340 -0.000 0.000 0.230 349 L C 1.188 178.204 176.870 0.244 0.000 1.123 349 L CA 1.351 56.273 54.840 0.136 0.000 0.900 349 L CB -1.849 40.230 42.059 0.033 0.000 1.146 349 L HN 1.498 nan 8.230 nan 0.000 0.484 350 K N -0.878 119.664 120.400 0.235 0.000 2.619 350 K HA 0.643 4.963 4.320 -0.000 0.000 0.279 350 K C -0.299 176.428 176.600 0.212 0.000 1.071 350 K CA 0.440 56.875 56.287 0.247 0.000 1.039 350 K CB -0.677 32.055 32.500 0.386 0.000 1.392 350 K HN 1.620 nan 8.250 nan 0.000 0.427 351 T N 0.834 115.439 114.554 0.085 0.000 3.418 351 T HA 0.678 5.028 4.350 -0.000 0.000 0.315 351 T C 0.528 175.124 174.700 -0.175 0.000 1.447 351 T CA 0.246 62.346 62.100 -0.000 0.000 1.641 351 T CB 0.186 69.056 68.868 0.003 0.000 0.904 351 T HN 1.595 nan 8.240 nan 0.000 0.640 352 G N 0.189 108.715 108.800 -0.457 0.000 2.601 352 G HA2 0.844 4.804 3.960 -0.000 0.000 0.317 352 G HA3 0.844 4.804 3.960 -0.000 0.000 0.317 352 G C -0.468 173.997 174.900 -0.725 0.000 1.246 352 G CA -0.285 44.513 45.100 -0.504 0.000 1.012 352 G HN 0.810 nan 8.290 nan 0.000 0.494 353 K N -0.564 119.685 120.400 -0.252 0.000 2.450 353 K HA 0.592 4.912 4.320 -0.000 0.000 0.257 353 K C -0.728 175.999 176.600 0.211 0.000 0.953 353 K CA -0.928 55.370 56.287 0.018 0.000 0.844 353 K CB 0.984 33.513 32.500 0.049 0.000 1.103 353 K HN 0.896 nan 8.250 nan 0.000 0.429 354 Y N 1.299 121.829 120.300 0.382 0.000 2.281 354 Y HA 0.663 5.213 4.550 -0.000 0.000 0.337 354 Y C 0.155 176.213 175.900 0.264 0.000 1.304 354 Y CA -0.533 57.758 58.100 0.318 0.000 1.465 354 Y CB 1.310 39.952 38.460 0.303 0.000 1.350 354 Y HN 0.996 nan 8.280 nan 0.000 0.575 355 A N 2.175 124.188 122.820 -1.344 0.000 2.458 355 A HA 0.670 4.990 4.320 -0.000 0.000 0.304 355 A C -1.221 176.002 177.584 -0.600 0.000 1.026 355 A CA -0.233 51.300 52.037 -0.840 0.000 1.021 355 A CB -0.363 18.483 19.000 -0.257 0.000 1.479 355 A HN 1.458 nan 8.150 nan 0.000 0.385 356 R N 1.313 121.588 120.500 -0.376 0.000 2.468 356 R HA 0.888 5.228 4.340 -0.000 0.000 0.302 356 R C 0.176 176.523 176.300 0.078 0.000 1.041 356 R CA 0.194 56.270 56.100 -0.040 0.000 0.899 356 R CB 0.401 30.766 30.300 0.107 0.000 1.167 356 R HN 2.469 nan 8.270 nan 0.000 0.483 357 M N 1.557 121.180 119.600 0.039 0.000 2.408 357 M HA 0.577 5.057 4.480 -0.000 0.000 0.363 357 M C 1.325 177.658 176.300 0.056 0.000 1.636 357 M CA 0.984 56.315 55.300 0.051 0.000 1.029 357 M CB -1.745 30.868 32.600 0.021 0.000 2.068 357 M HN 2.749 nan 8.290 nan 0.000 0.466 365 V N 1.509 121.378 119.914 -0.075 0.000 2.358 365 V HA -0.114 4.006 4.120 -0.000 0.000 0.246 365 V C 1.991 178.008 176.094 -0.129 0.000 1.047 365 V CA 1.639 63.885 62.300 -0.089 0.000 1.035 365 V CB -0.449 31.228 31.823 -0.243 0.000 0.658 365 V HN 0.187 nan 8.190 nan 0.000 0.452 366 K N -0.081 120.220 120.400 -0.165 0.000 2.616 366 K HA -0.109 4.211 4.320 -0.000 0.000 0.192 366 K C 1.715 178.243 176.600 -0.120 0.000 1.031 366 K CA 0.636 56.851 56.287 -0.120 0.000 1.004 366 K CB 0.036 32.474 32.500 -0.104 0.000 0.810 366 K HN 0.539 nan 8.250 nan 0.000 0.497 367 Q N 0.070 119.745 119.800 -0.209 0.000 2.274 367 Q HA 0.035 4.375 4.340 -0.000 0.000 0.198 367 Q C 1.877 177.476 176.000 -0.669 0.000 0.955 367 Q CA 0.092 55.690 55.803 -0.342 0.000 0.859 367 Q CB 0.088 28.629 28.738 -0.329 0.000 0.956 367 Q HN 0.090 nan 8.270 nan 0.000 0.516 368 L N 0.722 121.519 121.223 -0.711 0.000 2.013 368 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 368 L C 2.237 178.947 176.870 -0.266 0.000 1.073 368 L CA 2.268 56.750 54.840 -0.597 0.000 0.753 368 L CB -1.148 40.824 42.059 -0.145 0.000 0.890 368 L HN 0.289 nan 8.230 nan 0.000 0.432 369 T N -0.675 113.842 114.554 -0.062 0.000 2.649 369 T HA -0.277 4.073 4.350 -0.000 0.000 0.268 369 T C 1.675 176.288 174.700 -0.144 0.000 1.036 369 T CA 2.128 64.234 62.100 0.010 0.000 1.157 369 T CB -0.150 68.694 68.868 -0.040 0.000 0.861 369 T HN 0.544 nan 8.240 nan 0.000 0.445 370 E N -0.010 120.028 120.200 -0.271 0.000 2.216 370 E HA 0.104 4.454 4.350 -0.000 0.000 0.192 370 E C 2.392 178.692 176.600 -0.500 0.000 0.988 370 E CA 0.671 56.884 56.400 -0.312 0.000 0.834 370 E CB -0.073 29.518 29.700 -0.181 0.000 0.772 370 E HN 0.514 nan 8.360 nan 0.000 0.479 371 A N 1.117 123.480 122.820 -0.761 0.000 1.874 371 A HA -0.068 4.252 4.320 -0.000 0.000 0.214 371 A C 2.353 179.706 177.584 -0.386 0.000 1.189 371 A CA 0.767 52.395 52.037 -0.682 0.000 0.615 371 A CB -0.729 17.821 19.000 -0.749 0.000 0.830 371 A HN 0.195 nan 8.150 nan 0.000 0.443 372 V N 0.129 119.819 119.914 -0.373 0.000 2.688 372 V HA -0.304 3.816 4.120 -0.000 0.000 0.256 372 V C 2.109 178.125 176.094 -0.129 0.000 1.084 372 V CA 2.733 64.759 62.300 -0.458 0.000 1.103 372 V CB -0.634 31.013 31.823 -0.294 0.000 0.688 372 V HN 0.708 nan 8.190 nan 0.000 0.480 373 Q N -0.267 119.450 119.800 -0.140 0.000 2.134 373 Q HA -0.100 4.240 4.340 -0.000 0.000 0.195 373 Q C 2.303 178.317 176.000 0.023 0.000 0.958 373 Q CA 1.365 57.119 55.803 -0.082 0.000 0.840 373 Q CB -0.262 28.257 28.738 -0.365 0.000 0.918 373 Q HN 0.674 nan 8.270 nan 0.000 0.467 374 K N 1.318 121.683 120.400 -0.058 0.000 2.089 374 K HA -0.217 4.103 4.320 -0.000 0.000 0.210 374 K C 1.874 178.467 176.600 -0.012 0.000 1.048 374 K CA 1.492 57.781 56.287 0.003 0.000 0.926 374 K CB -0.174 32.345 32.500 0.032 0.000 0.714 374 K HN 0.124 nan 8.250 nan 0.000 0.448 375 I N 0.535 121.039 120.570 -0.109 0.000 2.142 375 I HA -0.270 3.900 4.170 -0.000 0.000 0.240 375 I C 2.758 178.927 176.117 0.086 0.000 1.078 375 I CA 1.788 63.010 61.300 -0.130 0.000 1.343 375 I CB -0.595 37.323 38.000 -0.137 0.000 1.046 375 I HN 0.416 nan 8.210 nan 0.000 0.405 376 T N -0.892 113.796 114.554 0.224 0.000 2.746 376 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 376 T C 1.901 176.602 174.700 0.003 0.000 1.039 376 T CA 2.287 64.478 62.100 0.151 0.000 1.142 376 T CB -0.379 68.650 68.868 0.267 0.000 0.866 376 T HN 0.246 nan 8.240 nan 0.000 0.444 377 T N 1.072 115.731 114.554 0.174 0.000 3.025 377 T HA -0.008 4.342 4.350 -0.000 0.000 0.270 377 T C 1.577 176.277 174.700 -0.001 0.000 1.126 377 T CA 1.289 63.513 62.100 0.206 0.000 1.105 377 T CB -0.216 68.889 68.868 0.394 0.000 0.884 377 T HN 0.635 nan 8.240 nan 0.000 0.522 378 E N 0.044 120.230 120.200 -0.023 0.000 2.290 378 E HA 0.021 4.371 4.350 -0.000 0.000 0.197 378 E C 2.418 178.910 176.600 -0.179 0.000 0.948 378 E CA 0.580 56.933 56.400 -0.079 0.000 0.895 378 E CB 0.094 29.796 29.700 0.003 0.000 0.865 378 E HN 0.457 nan 8.360 nan 0.000 0.486 379 S N 1.230 116.880 115.700 -0.082 0.000 2.368 379 S HA -0.187 4.283 4.470 -0.000 0.000 0.225 379 S C 2.033 176.523 174.600 -0.184 0.000 1.030 379 S CA 0.805 59.023 58.200 0.030 0.000 0.999 379 S CB -0.385 62.917 63.200 0.170 0.000 0.844 379 S HN 0.087 nan 8.310 nan 0.000 0.459 380 I N 1.512 121.896 120.570 -0.310 0.000 2.058 380 I HA -0.163 4.007 4.170 -0.000 0.000 0.235 380 I C 2.651 178.518 176.117 -0.417 0.000 1.053 380 I CA 1.443 62.454 61.300 -0.482 0.000 1.313 380 I CB -0.820 36.778 38.000 -0.670 0.000 1.039 380 I HN 0.171 nan 8.210 nan 0.000 0.396 381 V N 0.986 120.635 119.914 -0.443 0.000 2.357 381 V HA -0.336 3.784 4.120 -0.000 0.000 0.257 381 V C 2.145 178.105 176.094 -0.225 0.000 1.082 381 V CA 2.399 64.511 62.300 -0.313 0.000 1.078 381 V CB -0.516 31.150 31.823 -0.262 0.000 0.663 381 V HN 0.373 nan 8.190 nan 0.000 0.455 382 I N -2.576 117.710 120.570 -0.474 0.000 2.703 382 I HA -0.080 4.089 4.170 -0.000 0.000 0.259 382 I C 1.503 177.005 176.117 -1.025 0.000 1.151 382 I CA 0.956 61.774 61.300 -0.804 0.000 1.470 382 I CB -0.138 36.985 38.000 -1.461 0.000 1.112 382 I HN 0.388 nan 8.210 nan 0.000 0.437 383 W N 0.564 121.562 121.300 -0.504 0.000 2.036 383 W HA 0.389 5.049 4.660 -0.000 0.000 0.298 383 W C 1.285 177.283 176.519 -0.868 0.000 0.885 383 W CA 0.150 57.074 57.345 -0.702 0.000 1.488 383 W CB -0.319 28.922 29.460 -0.366 0.000 1.079 383 W HN 0.252 nan 8.180 nan 0.000 0.506 384 G N 2.737 111.042 108.800 -0.824 0.000 2.180 384 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.263 384 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.263 384 G C 0.228 174.909 174.900 -0.364 0.000 0.989 384 G CA 1.318 46.159 45.100 -0.431 0.000 0.692 384 G HN 0.359 nan 8.290 nan 0.000 0.526 385 K N -0.927 119.264 120.400 -0.348 0.000 2.557 385 K HA 0.581 4.901 4.320 -0.000 0.000 0.257 385 K C -0.090 176.382 176.600 -0.213 0.000 0.933 385 K CA -0.421 55.716 56.287 -0.250 0.000 0.820 385 K CB 0.813 33.239 32.500 -0.124 0.000 1.330 385 K HN 0.360 nan 8.250 nan 0.000 0.432 386 T N 0.263 114.698 114.554 -0.198 0.000 2.856 386 T HA 0.372 4.722 4.350 -0.000 0.000 0.306 386 T C -1.866 172.725 174.700 -0.180 0.000 1.062 386 T CA -0.882 61.115 62.100 -0.171 0.000 1.083 386 T CB 0.360 69.162 68.868 -0.109 0.000 0.984 386 T HN 0.524 nan 8.240 nan 0.000 0.542 387 P HA 0.425 nan 4.420 nan 0.000 0.283 387 P C -1.100 175.876 177.300 -0.539 0.000 1.278 387 P CA -0.996 61.841 63.100 -0.439 0.000 0.834 387 P CB 1.111 32.478 31.700 -0.555 0.000 1.150 388 K N 1.021 121.129 120.400 -0.487 0.000 2.268 388 K HA 0.332 4.652 4.320 -0.000 0.000 0.276 388 K C -0.497 175.871 176.600 -0.387 0.000 1.080 388 K CA -0.494 55.582 56.287 -0.351 0.000 0.910 388 K CB -0.164 32.191 32.500 -0.242 0.000 1.163 388 K HN 0.274 nan 8.250 nan 0.000 0.465 389 F N 2.566 122.489 119.950 -0.045 0.000 2.484 389 F HA 0.080 4.607 4.527 -0.000 0.000 0.360 389 F C 0.967 176.714 175.800 -0.088 0.000 1.101 389 F CA 0.108 58.088 58.000 -0.033 0.000 1.251 389 F CB 0.649 39.680 39.000 0.051 0.000 1.132 389 F HN 0.156 nan 8.300 nan 0.000 0.570 390 K N 5.873 126.378 120.400 0.174 0.000 2.499 390 K HA 0.349 4.669 4.320 -0.000 0.000 0.215 390 K C -1.013 175.640 176.600 0.088 0.000 1.041 390 K CA -0.322 56.006 56.287 0.068 0.000 1.031 390 K CB 0.768 33.308 32.500 0.067 0.000 1.479 390 K HN 0.495 nan 8.250 nan 0.000 0.518 391 L N 4.004 125.224 121.223 -0.005 0.000 2.349 391 L HA 0.246 4.586 4.340 -0.000 0.000 0.275 391 L C -1.706 175.206 176.870 0.069 0.000 1.115 391 L CA -1.800 53.019 54.840 -0.036 0.000 0.820 391 L CB 0.505 42.379 42.059 -0.307 0.000 1.135 391 L HN 0.238 nan 8.230 nan 0.000 0.445 392 P HA 0.309 nan 4.420 nan 0.000 0.225 392 P C -0.602 176.762 177.300 0.105 0.000 1.830 392 P CA 0.228 63.396 63.100 0.114 0.000 1.051 392 P CB 0.586 32.381 31.700 0.158 0.000 1.929 393 I N -0.101 120.506 120.570 0.061 0.000 2.918 393 I HA 0.211 4.381 4.170 -0.000 0.000 0.301 393 I C -0.417 175.635 176.117 -0.109 0.000 1.312 393 I CA -1.148 60.150 61.300 -0.003 0.000 1.007 393 I CB 3.506 41.485 38.000 -0.036 0.000 1.281 393 I HN -0.008 nan 8.210 nan 0.000 0.440 394 Q N 5.885 125.613 119.800 -0.120 0.000 2.313 394 Q HA 0.084 4.424 4.340 -0.000 0.000 0.266 394 Q C -0.399 175.351 176.000 -0.417 0.000 0.989 394 Q CA -0.146 55.562 55.803 -0.158 0.000 0.890 394 Q CB 0.851 29.552 28.738 -0.062 0.000 1.200 394 Q HN 0.404 nan 8.270 nan 0.000 0.396 395 K N 4.026 124.172 120.400 -0.423 0.000 2.419 395 K HA -0.114 4.206 4.320 -0.000 0.000 0.282 395 K C -0.442 175.964 176.600 -0.323 0.000 1.056 395 K CA 0.923 56.813 56.287 -0.661 0.000 1.035 395 K CB 0.192 32.668 32.500 -0.040 0.000 0.921 395 K HN 0.940 nan 8.250 nan 0.000 0.472 396 E N 1.226 121.211 120.200 -0.359 0.000 3.890 396 E HA -0.133 4.217 4.350 -0.000 0.000 0.396 396 E C 0.252 176.784 176.600 -0.113 0.000 0.496 396 E CA 1.110 57.427 56.400 -0.137 0.000 1.740 396 E CB -0.980 28.710 29.700 -0.016 0.000 1.945 396 E HN 0.719 nan 8.360 nan 0.000 0.457 397 T N 0.162 114.686 114.554 -0.051 0.000 3.148 397 T HA -0.011 4.339 4.350 -0.000 0.000 0.253 397 T C 0.570 175.464 174.700 0.324 0.000 1.134 397 T CA 0.796 63.015 62.100 0.199 0.000 1.051 397 T CB -0.038 68.947 68.868 0.195 0.000 0.959 397 T HN 0.326 nan 8.240 nan 0.000 0.525 398 W N 1.477 122.673 121.300 -0.174 0.000 2.922 398 W HA 0.145 4.805 4.660 -0.000 0.000 0.260 398 W C 1.296 177.737 176.519 -0.131 0.000 1.088 398 W CA 0.091 57.335 57.345 -0.168 0.000 1.694 398 W CB 0.176 29.357 29.460 -0.465 0.000 1.064 398 W HN 0.188 nan 8.180 nan 0.000 0.611 399 E N 0.230 120.365 120.200 -0.109 0.000 2.333 399 E HA -0.194 4.156 4.350 -0.000 0.000 0.200 399 E C 1.752 177.887 176.600 -0.776 0.000 1.010 399 E CA 1.777 58.000 56.400 -0.294 0.000 0.841 399 E CB -0.007 29.548 29.700 -0.242 0.000 0.757 399 E HN 0.120 nan 8.360 nan 0.000 0.508 400 T N -0.565 113.542 114.554 -0.745 0.000 3.035 400 T HA -0.041 4.309 4.350 -0.000 0.000 0.259 400 T C 0.172 174.366 174.700 -0.843 0.000 1.078 400 T CA 0.859 62.273 62.100 -1.143 0.000 1.132 400 T CB 0.073 68.176 68.868 -1.275 0.000 0.900 400 T HN 0.405 nan 8.240 nan 0.000 0.480 401 W N -0.543 120.505 121.300 -0.419 0.000 0.946 401 W HA 0.415 5.075 4.660 -0.000 0.000 0.183 401 W C 0.810 177.002 176.519 -0.546 0.000 0.724 401 W CA -2.049 55.037 57.345 -0.431 0.000 1.066 401 W CB -1.541 27.761 29.460 -0.263 0.000 0.789 401 W HN 0.185 nan 8.180 nan 0.000 0.380 402 W N 1.456 122.360 121.300 -0.660 0.000 2.342 402 W HA -0.085 4.575 4.660 -0.000 0.000 0.297 402 W C 1.050 177.238 176.519 -0.551 0.000 1.213 402 W CA 1.930 58.613 57.345 -1.104 0.000 1.251 402 W CB -2.115 26.224 29.460 -1.868 0.000 1.136 402 W HN 0.041 nan 8.180 nan 0.000 0.526 403 T N -1.135 112.532 114.554 -1.478 0.000 3.541 403 T HA -0.026 4.324 4.350 -0.000 0.000 0.255 403 T C 1.101 175.544 174.700 -0.428 0.000 1.158 403 T CA 0.725 62.113 62.100 -1.187 0.000 1.000 403 T CB -0.015 67.993 68.868 -1.434 0.000 1.008 403 T HN 0.079 nan 8.240 nan 0.000 0.568 404 E N 1.119 121.180 120.200 -0.232 0.000 2.275 404 E HA 0.129 4.479 4.350 -0.000 0.000 0.239 404 E C -0.008 176.602 176.600 0.016 0.000 0.897 404 E CA 0.127 56.504 56.400 -0.039 0.000 1.044 404 E CB -0.252 29.460 29.700 0.020 0.000 1.416 404 E HN 0.491 nan 8.360 nan 0.000 0.513 405 Y N 1.706 121.950 120.300 -0.095 0.000 2.930 405 Y HA 0.062 4.612 4.550 -0.000 0.000 0.386 405 Y C -0.719 175.147 175.900 -0.056 0.000 1.185 405 Y CA -0.417 57.630 58.100 -0.089 0.000 1.922 405 Y CB -0.281 38.113 38.460 -0.110 0.000 2.006 405 Y HN 0.117 nan 8.280 nan 0.000 0.431 406 W N 5.153 126.194 121.300 -0.433 0.000 2.299 406 W HA 0.248 4.908 4.660 -0.000 0.000 0.319 406 W C -0.419 175.867 176.519 -0.388 0.000 1.008 406 W CA -0.452 56.663 57.345 -0.383 0.000 1.384 406 W CB 1.036 30.316 29.460 -0.301 0.000 1.220 406 W HN 0.473 nan 8.180 nan 0.000 0.402 407 Q N 4.006 123.337 119.800 -0.781 0.000 2.178 407 Q HA 0.134 4.474 4.340 -0.000 0.000 0.195 407 Q C 1.484 177.196 176.000 -0.481 0.000 0.960 407 Q CA 0.607 56.089 55.803 -0.534 0.000 0.843 407 Q CB -0.079 28.344 28.738 -0.525 0.000 0.927 407 Q HN 0.497 nan 8.270 nan 0.000 0.487 408 A N 1.147 123.537 122.820 -0.717 0.000 2.632 408 A HA -0.096 4.224 4.320 -0.000 0.000 0.229 408 A C 1.145 178.477 177.584 -0.420 0.000 1.047 408 A CA 1.000 52.602 52.037 -0.726 0.000 0.754 408 A CB 0.022 18.401 19.000 -1.034 0.000 0.969 408 A HN 0.505 nan 8.150 nan 0.000 0.509 409 T N -1.062 113.210 114.554 -0.470 0.000 3.067 409 T HA 0.128 4.478 4.350 -0.000 0.000 0.261 409 T C 0.438 175.199 174.700 0.101 0.000 1.110 409 T CA 0.784 62.817 62.100 -0.112 0.000 1.113 409 T CB -0.378 68.447 68.868 -0.071 0.000 0.917 409 T HN 0.813 nan 8.240 nan 0.000 0.499 410 W N 0.799 122.287 121.300 0.314 0.000 2.260 410 W HA 0.752 5.412 4.660 -0.000 0.000 0.366 410 W C -0.719 176.099 176.519 0.498 0.000 1.315 410 W CA -2.412 55.131 57.345 0.330 0.000 1.458 410 W CB 0.284 29.917 29.460 0.289 0.000 1.255 410 W HN -0.136 nan 8.180 nan 0.000 0.671 411 I N 3.301 124.331 120.570 0.765 0.000 2.542 411 I HA 0.160 4.330 4.170 -0.000 0.000 0.278 411 I C -1.962 174.409 176.117 0.424 0.000 1.069 411 I CA -2.125 59.546 61.300 0.617 0.000 1.100 411 I CB 1.321 39.521 38.000 0.334 0.000 1.204 411 I HN 0.116 nan 8.210 nan 0.000 0.470 412 P HA -0.033 nan 4.420 nan 0.000 0.265 412 P C -0.464 176.866 177.300 0.049 0.000 1.187 412 P CA 0.130 63.475 63.100 0.408 0.000 0.766 412 P CB 0.987 33.164 31.700 0.794 0.000 0.820 413 E N 3.871 123.998 120.200 -0.121 0.000 2.152 413 E HA 0.153 4.503 4.350 -0.000 0.000 0.285 413 E C -0.265 176.173 176.600 -0.270 0.000 1.043 413 E CA -0.599 55.549 56.400 -0.420 0.000 0.839 413 E CB 0.338 29.878 29.700 -0.268 0.000 1.069 413 E HN 0.393 nan 8.360 nan 0.000 0.399 414 W N 3.366 124.602 121.300 -0.108 0.000 2.578 414 W HA 0.553 5.213 4.660 -0.000 0.000 0.364 414 W C -0.257 175.982 176.519 -0.467 0.000 1.144 414 W CA -1.062 56.141 57.345 -0.236 0.000 1.242 414 W CB 0.333 29.574 29.460 -0.364 0.000 1.382 414 W HN 0.498 nan 8.180 nan 0.000 0.625 415 E N 0.260 120.304 120.200 -0.260 0.000 2.343 415 E HA 0.461 4.811 4.350 -0.000 0.000 0.278 415 E C -2.182 174.107 176.600 -0.519 0.000 0.910 415 E CA -0.783 55.380 56.400 -0.395 0.000 0.757 415 E CB 1.778 31.383 29.700 -0.158 0.000 1.218 415 E HN 0.177 nan 8.360 nan 0.000 0.435 416 F N 2.491 122.447 119.950 0.009 0.000 2.350 416 F HA 0.348 4.875 4.527 -0.000 0.000 0.365 416 F C -0.045 175.749 175.800 -0.009 0.000 1.122 416 F CA -0.935 57.037 58.000 -0.046 0.000 1.139 416 F CB 1.552 40.514 39.000 -0.063 0.000 1.220 416 F HN 0.301 nan 8.300 nan 0.000 0.499 417 V N 6.469 126.458 119.914 0.125 0.000 2.347 417 V HA 0.578 4.698 4.120 -0.000 0.000 0.280 417 V C -0.936 175.208 176.094 0.084 0.000 1.021 417 V CA -0.233 62.117 62.300 0.083 0.000 0.847 417 V CB 0.602 32.458 31.823 0.056 0.000 0.990 417 V HN 0.874 nan 8.190 nan 0.000 0.444 418 N N 2.508 121.252 118.700 0.072 0.000 3.102 418 N HA 0.502 5.242 4.740 -0.000 0.000 0.299 418 N C -0.318 175.216 175.510 0.040 0.000 1.482 418 N CA -0.268 52.817 53.050 0.058 0.000 0.785 418 N CB 0.899 39.423 38.487 0.063 0.000 1.680 418 N HN 0.412 nan 8.380 nan 0.000 0.594 419 T N -0.180 114.394 114.554 0.032 0.000 3.704 419 T HA -0.049 4.301 4.350 -0.000 0.000 0.388 419 T C -2.534 172.175 174.700 0.016 0.000 0.763 419 T CA 1.011 63.126 62.100 0.024 0.000 2.005 419 T CB -2.056 66.828 68.868 0.026 0.000 1.752 419 T HN 0.927 nan 8.240 nan 0.000 0.747 420 P HA 0.707 nan 4.420 nan 0.000 0.293 420 P C -3.079 174.212 177.300 -0.014 0.000 0.995 420 P CA -0.919 62.184 63.100 0.006 0.000 1.200 420 P CB 0.586 32.291 31.700 0.007 0.000 1.476 421 P HA 0.720 nan 4.420 nan 0.000 0.309 421 P C -1.412 175.844 177.300 -0.073 0.000 1.302 421 P CA -0.611 62.446 63.100 -0.071 0.000 0.835 421 P CB 0.628 32.282 31.700 -0.077 0.000 1.324 422 L N 0.398 121.542 121.223 -0.132 0.000 2.442 422 L HA 0.261 4.601 4.340 -0.000 0.000 0.261 422 L C -0.029 176.800 176.870 -0.068 0.000 1.000 422 L CA -0.210 54.593 54.840 -0.062 0.000 0.882 422 L CB 0.808 42.871 42.059 0.006 0.000 1.207 422 L HN 0.173 nan 8.230 nan 0.000 0.443 423 V N 1.726 121.645 119.914 0.008 0.000 3.793 423 V HA 0.337 4.457 4.120 -0.000 0.000 0.191 423 V C 1.165 177.382 176.094 0.205 0.000 1.187 423 V CA -0.333 62.031 62.300 0.107 0.000 1.444 423 V CB -0.521 31.363 31.823 0.103 0.000 1.591 423 V HN 0.655 nan 8.190 nan 0.000 0.465 424 K N -0.640 119.889 120.400 0.215 0.000 3.048 424 K HA -0.203 4.117 4.320 -0.000 0.000 0.274 424 K C -0.472 176.257 176.600 0.215 0.000 1.098 424 K CA 1.356 57.763 56.287 0.199 0.000 0.807 424 K CB -1.122 31.448 32.500 0.116 0.000 1.217 424 K HN 0.547 nan 8.250 nan 0.000 0.477 425 L N -4.357 117.074 121.223 0.346 0.000 2.450 425 L HA -0.011 4.329 4.340 -0.000 0.000 0.321 425 L C -0.159 176.994 176.870 0.473 0.000 0.652 425 L CA -0.184 54.727 54.840 0.119 0.000 1.176 425 L CB -0.305 41.775 42.059 0.033 0.000 1.750 425 L HN 0.306 nan 8.230 nan 0.000 0.336 426 W N -1.290 120.069 121.300 0.099 0.000 0.335 426 W HA -0.382 4.278 4.660 -0.000 0.000 0.214 426 W C 0.843 177.449 176.519 0.145 0.000 0.915 426 W CA 1.751 59.186 57.345 0.151 0.000 0.326 426 W CB -1.228 28.352 29.460 0.201 0.000 1.908 426 W HN 0.731 nan 8.180 nan 0.000 1.104 427 Y N 2.762 123.193 120.300 0.218 0.000 2.277 427 Y HA 0.343 4.893 4.550 -0.000 0.000 0.258 427 Y C 1.265 177.197 175.900 0.052 0.000 1.056 427 Y CA 2.343 60.484 58.100 0.068 0.000 1.057 427 Y CB -1.391 37.123 38.460 0.090 0.000 1.018 427 Y HN 0.187 nan 8.280 nan 0.000 0.471 428 Q N 0.000 119.302 119.800 -0.830 0.000 2.315 428 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 428 Q CA 0.000 55.533 55.803 -0.449 0.000 1.022 428 Q CB 0.000 28.657 28.738 -0.134 0.000 1.108 428 Q HN 0.000 nan 8.270 nan 0.000 0.481