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 2amf_1_B DATA FIRST_RESID 0 DATA SEQUENCE AMKIGIIGVG KMASAIIKGL KQTPHELIIS GSSLERSKEI AEQLALPYAM DATA SEQUENCE SHQDLIDQVD LVILGIKPQL FETVLKPLHF KQPIISMAAG ISLQRLATFV DATA SEQUENCE GQDLPLLRIM PNMNAQILQS STALTGNALV SQELQARVRD LTDSFGSTFD DATA SEQUENCE ISEKDFDTFT ALAGSSPAYI YLFIEALAKA GVKNGIPKAK ALEIVTQTVL DATA SEQUENCE ASASNLKTSS QSPHDFIDAI CSPGGTTIAG LMELERLGLT ATVSSAIDKT DATA SEQUENCE IDKAKSL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.726 177.584 0.236 0.000 1.274 0 A CA 0.000 52.158 52.037 0.201 0.000 0.836 0 A CB 0.000 19.030 19.000 0.051 0.000 0.831 1 M N 0.679 120.486 119.600 0.345 0.000 2.513 1 M HA 0.680 5.160 4.480 -0.000 0.000 0.291 1 M C -0.369 175.987 176.300 0.093 0.000 1.190 1 M CA -0.457 54.907 55.300 0.106 0.000 0.960 1 M CB 1.136 33.720 32.600 -0.028 0.000 1.517 1 M HN 0.398 nan 8.290 nan 0.000 0.499 2 K N 1.669 122.094 120.400 0.042 0.000 2.240 2 K HA 0.587 4.907 4.320 -0.000 0.000 0.271 2 K C -1.409 175.201 176.600 0.018 0.000 1.018 2 K CA -0.362 55.950 56.287 0.041 0.000 0.874 2 K CB 1.149 33.669 32.500 0.034 0.000 1.098 2 K HN 0.621 nan 8.250 nan 0.000 0.458 3 I N 2.170 122.755 120.570 0.026 0.000 2.339 3 I HA 0.264 4.434 4.170 -0.000 0.000 0.290 3 I C 0.578 176.716 176.117 0.036 0.000 0.994 3 I CA -0.664 60.646 61.300 0.016 0.000 1.191 3 I CB 1.884 39.888 38.000 0.008 0.000 1.343 3 I HN 0.575 nan 8.210 nan 0.000 0.458 4 G N 6.904 115.727 108.800 0.038 0.000 2.356 4 G HA2 0.728 4.688 3.960 -0.000 0.000 0.322 4 G HA3 0.728 4.688 3.960 -0.000 0.000 0.322 4 G C -0.671 174.255 174.900 0.043 0.000 1.125 4 G CA -0.449 44.679 45.100 0.047 0.000 0.885 4 G HN 0.519 nan 8.290 nan 0.000 0.467 5 I N 2.457 123.052 120.570 0.042 0.000 2.382 5 I HA 0.280 4.450 4.170 -0.000 0.000 0.285 5 I C -0.304 175.821 176.117 0.014 0.000 1.007 5 I CA -0.469 60.847 61.300 0.027 0.000 1.142 5 I CB 1.833 39.851 38.000 0.029 0.000 1.289 5 I HN 0.234 nan 8.210 nan 0.000 0.453 6 I N 6.328 126.877 120.570 -0.035 0.000 2.291 6 I HA 0.468 4.638 4.170 -0.000 0.000 0.292 6 I C 0.678 176.732 176.117 -0.106 0.000 1.064 6 I CA -0.067 61.152 61.300 -0.135 0.000 1.269 6 I CB 0.701 38.516 38.000 -0.309 0.000 1.418 6 I HN 0.838 nan 8.210 nan 0.000 0.485 7 G N 4.457 113.242 108.800 -0.025 0.000 3.402 7 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.686 7 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.686 7 G C -0.975 173.936 174.900 0.018 0.000 0.983 7 G CA -1.078 44.029 45.100 0.012 0.000 0.821 7 G HN 0.430 nan 8.290 nan 0.000 0.500 8 V N 3.873 123.803 119.914 0.027 0.000 2.305 8 V HA 0.760 4.880 4.120 -0.000 0.000 0.275 8 V C 1.135 177.237 176.094 0.014 0.000 1.020 8 V CA 0.381 62.692 62.300 0.018 0.000 0.811 8 V CB 0.796 32.632 31.823 0.021 0.000 1.031 8 V HN 1.408 nan 8.190 nan 0.000 0.439 9 G N 2.820 111.627 108.800 0.012 0.000 2.736 9 G HA2 0.360 4.320 3.960 -0.000 0.000 0.229 9 G HA3 0.360 4.320 3.960 -0.000 0.000 0.229 9 G C 0.723 175.623 174.900 -0.001 0.000 1.380 9 G CA -0.382 44.724 45.100 0.010 0.000 1.040 9 G HN 0.419 nan 8.290 nan 0.000 0.568 10 K N -1.148 119.251 120.400 -0.001 0.000 2.032 10 K HA -0.115 4.205 4.320 -0.000 0.000 0.209 10 K C 2.425 179.012 176.600 -0.021 0.000 1.048 10 K CA 1.338 57.620 56.287 -0.008 0.000 0.927 10 K CB -0.367 32.131 32.500 -0.004 0.000 0.712 10 K HN 0.314 nan 8.250 nan 0.000 0.441 11 M N 0.978 120.566 119.600 -0.020 0.000 2.099 11 M HA -0.045 4.435 4.480 -0.000 0.000 0.262 11 M C 2.081 178.334 176.300 -0.079 0.000 1.067 11 M CA 1.549 56.824 55.300 -0.043 0.000 1.124 11 M CB -0.525 32.063 32.600 -0.020 0.000 1.353 11 M HN 0.155 nan 8.290 nan 0.000 0.410 12 A N -1.289 121.501 122.820 -0.050 0.000 1.933 12 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 12 A C 2.237 179.782 177.584 -0.065 0.000 1.175 12 A CA 2.168 54.170 52.037 -0.059 0.000 0.628 12 A CB -1.086 17.902 19.000 -0.020 0.000 0.814 12 A HN 0.559 nan 8.150 nan 0.000 0.444 13 S N 0.138 115.813 115.700 -0.043 0.000 2.368 13 S HA -0.080 4.390 4.470 -0.000 0.000 0.225 13 S C 2.327 176.894 174.600 -0.054 0.000 1.030 13 S CA 1.229 59.409 58.200 -0.034 0.000 0.999 13 S CB -0.562 62.628 63.200 -0.018 0.000 0.844 13 S HN 0.821 nan 8.310 nan 0.000 0.459 14 A N 2.094 124.869 122.820 -0.075 0.000 1.892 14 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 14 A C 2.198 179.683 177.584 -0.164 0.000 1.188 14 A CA 1.785 53.766 52.037 -0.092 0.000 0.631 14 A CB -0.901 18.046 19.000 -0.087 0.000 0.822 14 A HN 0.695 nan 8.150 nan 0.000 0.447 15 I N -3.158 117.230 120.570 -0.303 0.000 2.928 15 I HA -0.028 4.142 4.170 -0.000 0.000 0.266 15 I C 1.981 177.993 176.117 -0.174 0.000 1.234 15 I CA 0.992 61.973 61.300 -0.532 0.000 1.483 15 I CB -0.194 37.213 38.000 -0.988 0.000 1.097 15 I HN 0.216 nan 8.210 nan 0.000 0.455 16 I N 1.659 122.179 120.570 -0.084 0.000 2.286 16 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 16 I C 2.692 178.830 176.117 0.035 0.000 1.115 16 I CA 1.539 62.837 61.300 -0.002 0.000 1.392 16 I CB -0.321 37.679 38.000 0.002 0.000 1.065 16 I HN 0.289 nan 8.210 nan 0.000 0.418 17 K N 0.801 121.216 120.400 0.025 0.000 2.074 17 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 17 K C 2.055 178.706 176.600 0.086 0.000 1.048 17 K CA 1.796 58.112 56.287 0.048 0.000 0.926 17 K CB -0.405 32.119 32.500 0.039 0.000 0.713 17 K HN 0.420 nan 8.250 nan 0.000 0.444 18 G N 0.975 109.857 108.800 0.136 0.000 2.394 18 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.215 18 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.215 18 G C 1.484 176.499 174.900 0.192 0.000 1.165 18 G CA 0.579 45.806 45.100 0.211 0.000 0.784 18 G HN 0.217 nan 8.290 nan 0.000 0.535 19 L N 0.011 121.352 121.223 0.196 0.000 2.131 19 L HA -0.036 4.304 4.340 -0.000 0.000 0.210 19 L C 2.815 179.760 176.870 0.124 0.000 1.092 19 L CA 1.048 55.994 54.840 0.176 0.000 0.759 19 L CB -0.291 41.864 42.059 0.160 0.000 0.903 19 L HN 0.167 nan 8.230 nan 0.000 0.435 20 K N -0.065 120.390 120.400 0.092 0.000 2.281 20 K HA -0.194 4.126 4.320 -0.000 0.000 0.203 20 K C 1.852 178.483 176.600 0.052 0.000 1.046 20 K CA 1.059 57.386 56.287 0.065 0.000 0.938 20 K CB -0.066 32.465 32.500 0.052 0.000 0.737 20 K HN 0.447 nan 8.250 nan 0.000 0.458 21 Q N 0.394 120.230 119.800 0.060 0.000 2.403 21 Q HA -0.012 4.328 4.340 -0.000 0.000 0.203 21 Q C 0.447 176.458 176.000 0.020 0.000 0.932 21 Q CA 0.379 56.205 55.803 0.039 0.000 0.945 21 Q CB 0.556 29.322 28.738 0.047 0.000 1.045 21 Q HN 0.310 nan 8.270 nan 0.000 0.511 22 T N -2.189 112.382 114.554 0.029 0.000 2.902 22 T HA 0.242 4.592 4.350 -0.000 0.000 0.280 22 T C -1.815 172.808 174.700 -0.128 0.000 0.992 22 T CA -1.818 60.261 62.100 -0.035 0.000 1.015 22 T CB 1.196 70.111 68.868 0.078 0.000 1.044 22 T HN -0.142 nan 8.240 nan 0.000 0.520 23 P HA 0.016 nan 4.420 nan 0.000 0.234 23 P C 0.181 177.339 177.300 -0.236 0.000 1.167 23 P CA 0.501 63.441 63.100 -0.266 0.000 0.763 23 P CB -0.132 31.396 31.700 -0.286 0.000 0.835 24 H N 0.426 119.512 119.070 0.026 0.000 2.603 24 H HA 0.279 4.835 4.556 -0.000 0.000 0.370 24 H C 0.230 175.574 175.328 0.027 0.000 1.225 24 H CA -0.050 56.014 56.048 0.027 0.000 1.410 24 H CB 1.102 30.884 29.762 0.033 0.000 1.495 24 H HN 0.105 nan 8.280 nan 0.000 0.602 25 E N 1.331 121.628 120.200 0.163 0.000 2.216 25 E HA 0.359 4.709 4.350 -0.000 0.000 0.279 25 E C -0.969 175.683 176.600 0.086 0.000 0.997 25 E CA -0.613 55.843 56.400 0.093 0.000 0.817 25 E CB 0.770 30.508 29.700 0.063 0.000 1.096 25 E HN 0.337 nan 8.360 nan 0.000 0.393 26 L N 5.251 126.515 121.223 0.068 0.000 2.356 26 L HA 0.538 4.878 4.340 -0.000 0.000 0.277 26 L C -0.816 176.085 176.870 0.052 0.000 0.996 26 L CA -0.851 54.027 54.840 0.063 0.000 0.822 26 L CB 1.307 43.408 42.059 0.069 0.000 1.256 26 L HN 0.478 nan 8.230 nan 0.000 0.413 27 I N 3.632 124.233 120.570 0.051 0.000 2.608 27 I HA 0.529 4.699 4.170 -0.000 0.000 0.295 27 I C -0.349 175.811 176.117 0.071 0.000 1.049 27 I CA -0.467 60.866 61.300 0.055 0.000 1.063 27 I CB 2.226 40.249 38.000 0.039 0.000 1.248 27 I HN 0.441 nan 8.210 nan 0.000 0.424 28 I N 1.146 121.774 120.570 0.097 0.000 2.797 28 I HA 0.902 5.072 4.170 -0.000 0.000 0.307 28 I C -0.278 175.924 176.117 0.142 0.000 1.033 28 I CA -0.486 60.877 61.300 0.104 0.000 1.071 28 I CB 2.209 40.265 38.000 0.093 0.000 1.255 28 I HN 0.469 nan 8.210 nan 0.000 0.445 29 S N 2.003 117.787 115.700 0.140 0.000 2.614 29 S HA 0.830 5.300 4.470 -0.000 0.000 0.275 29 S C -0.404 174.316 174.600 0.201 0.000 1.161 29 S CA -0.129 58.187 58.200 0.193 0.000 0.969 29 S CB 0.853 64.237 63.200 0.308 0.000 1.059 29 S HN 1.269 nan 8.310 nan 0.000 0.482 30 G N 1.408 110.294 108.800 0.144 0.000 2.642 30 G HA2 0.446 4.406 3.960 -0.000 0.000 0.291 30 G HA3 0.446 4.406 3.960 -0.000 0.000 0.291 30 G C 1.119 176.100 174.900 0.135 0.000 1.345 30 G CA 0.023 45.194 45.100 0.119 0.000 1.043 30 G HN 1.133 nan 8.290 nan 0.000 0.528 31 S N -1.460 114.287 115.700 0.079 0.000 2.447 31 S HA 0.068 4.537 4.470 -0.000 0.000 0.233 31 S C 1.094 175.684 174.600 -0.016 0.000 1.006 31 S CA 1.158 59.392 58.200 0.056 0.000 0.957 31 S CB -0.481 62.743 63.200 0.040 0.000 0.773 31 S HN 1.322 nan 8.310 nan 0.000 0.507 32 S N -0.535 115.142 115.700 -0.038 0.000 2.651 32 S HA 0.624 5.094 4.470 -0.000 0.000 0.279 32 S C 0.147 174.694 174.600 -0.087 0.000 1.148 32 S CA -0.668 57.490 58.200 -0.070 0.000 0.837 32 S CB 1.099 64.266 63.200 -0.055 0.000 1.138 32 S HN 0.117 nan 8.310 nan 0.000 0.478 33 L N 1.222 122.387 121.223 -0.096 0.000 2.083 33 L HA 0.097 4.437 4.340 -0.000 0.000 0.209 33 L C 2.412 179.185 176.870 -0.162 0.000 1.083 33 L CA 2.222 56.992 54.840 -0.117 0.000 0.752 33 L CB -0.893 41.117 42.059 -0.081 0.000 0.899 33 L HN 1.007 nan 8.230 nan 0.000 0.433 34 E N -0.835 119.296 120.200 -0.116 0.000 2.023 34 E HA -0.250 4.100 4.350 -0.000 0.000 0.196 34 E C 2.228 178.755 176.600 -0.122 0.000 1.003 34 E CA 1.053 57.386 56.400 -0.112 0.000 0.809 34 E CB -0.038 29.619 29.700 -0.071 0.000 0.755 34 E HN 0.334 nan 8.360 nan 0.000 0.449 35 R N 0.403 120.849 120.500 -0.089 0.000 2.103 35 R HA -0.098 4.242 4.340 -0.000 0.000 0.242 35 R C 2.573 178.815 176.300 -0.096 0.000 1.142 35 R CA 1.191 57.249 56.100 -0.071 0.000 0.960 35 R CB -0.995 29.282 30.300 -0.037 0.000 0.858 35 R HN 0.163 nan 8.270 nan 0.000 0.439 36 S N 0.989 116.612 115.700 -0.129 0.000 2.374 36 S HA -0.163 4.307 4.470 -0.000 0.000 0.227 36 S C 1.811 176.219 174.600 -0.320 0.000 1.037 36 S CA 1.603 59.701 58.200 -0.170 0.000 1.024 36 S CB -0.037 63.056 63.200 -0.178 0.000 0.861 36 S HN 0.366 nan 8.310 nan 0.000 0.456 37 K N 0.702 120.824 120.400 -0.464 0.000 2.103 37 K HA -0.027 4.293 4.320 -0.000 0.000 0.204 37 K C 2.187 178.676 176.600 -0.184 0.000 1.052 37 K CA 1.087 57.087 56.287 -0.478 0.000 0.945 37 K CB -0.095 32.148 32.500 -0.428 0.000 0.722 37 K HN 0.434 nan 8.250 nan 0.000 0.443 38 E N 0.868 120.990 120.200 -0.130 0.000 2.051 38 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 38 E C 2.064 178.642 176.600 -0.037 0.000 0.991 38 E CA 1.166 57.527 56.400 -0.064 0.000 0.799 38 E CB -0.189 29.479 29.700 -0.052 0.000 0.748 38 E HN 0.282 nan 8.360 nan 0.000 0.449 39 I N 1.333 121.881 120.570 -0.037 0.000 2.252 39 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 39 I C 2.616 178.745 176.117 0.020 0.000 1.102 39 I CA 0.912 62.209 61.300 -0.005 0.000 1.385 39 I CB -0.323 37.679 38.000 0.003 0.000 1.064 39 I HN 0.057 nan 8.210 nan 0.000 0.414 40 A N 0.256 123.096 122.820 0.034 0.000 1.933 40 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 40 A C 2.372 180.004 177.584 0.080 0.000 1.175 40 A CA 1.960 54.059 52.037 0.103 0.000 0.628 40 A CB -0.616 18.534 19.000 0.250 0.000 0.814 40 A HN 0.519 nan 8.150 nan 0.000 0.444 41 E N -0.176 120.053 120.200 0.049 0.000 2.047 41 E HA -0.247 4.103 4.350 -0.000 0.000 0.191 41 E C 2.135 178.751 176.600 0.026 0.000 0.987 41 E CA 1.385 57.807 56.400 0.038 0.000 0.799 41 E CB -0.262 29.449 29.700 0.019 0.000 0.752 41 E HN 0.760 nan 8.360 nan 0.000 0.449 42 Q N -0.311 119.499 119.800 0.017 0.000 2.112 42 Q HA -0.175 4.165 4.340 -0.000 0.000 0.206 42 Q C 1.991 178.003 176.000 0.019 0.000 0.987 42 Q CA 1.258 57.069 55.803 0.013 0.000 0.858 42 Q CB 0.022 28.764 28.738 0.007 0.000 0.905 42 Q HN 0.241 nan 8.270 nan 0.000 0.420 43 L N -1.095 120.144 121.223 0.027 0.000 2.567 43 L HA 0.248 4.588 4.340 -0.000 0.000 0.225 43 L C 0.558 177.450 176.870 0.036 0.000 1.119 43 L CA 0.585 55.443 54.840 0.030 0.000 0.871 43 L CB -0.495 41.584 42.059 0.033 0.000 1.036 43 L HN 0.178 nan 8.230 nan 0.000 0.459 44 A N -0.002 122.843 122.820 0.040 0.000 2.610 44 A HA -0.215 4.105 4.320 -0.000 0.000 0.299 44 A C 0.039 177.651 177.584 0.047 0.000 1.487 44 A CA 0.758 52.820 52.037 0.042 0.000 0.743 44 A CB -2.181 16.838 19.000 0.032 0.000 1.070 44 A HN 0.265 nan 8.150 nan 0.000 0.439 45 L N -0.882 120.378 121.223 0.062 0.000 2.371 45 L HA 0.621 4.961 4.340 -0.000 0.000 0.262 45 L C -2.263 174.656 176.870 0.081 0.000 1.006 45 L CA -2.694 52.183 54.840 0.062 0.000 0.818 45 L CB 2.164 44.261 42.059 0.063 0.000 1.354 45 L HN 0.091 nan 8.230 nan 0.000 0.415 46 P HA 0.093 nan 4.420 nan 0.000 0.269 46 P C -1.630 175.710 177.300 0.067 0.000 1.209 46 P CA 0.134 63.234 63.100 0.001 0.000 0.776 46 P CB 0.208 31.884 31.700 -0.039 0.000 0.876 47 Y N 0.259 120.569 120.300 0.017 0.000 2.587 47 Y HA 0.840 5.389 4.550 -0.000 0.000 0.337 47 Y C -0.619 175.291 175.900 0.017 0.000 1.065 47 Y CA -1.869 56.242 58.100 0.019 0.000 1.126 47 Y CB 0.814 39.283 38.460 0.016 0.000 1.279 47 Y HN 0.473 nan 8.280 nan 0.000 0.489 48 A N 2.915 125.860 122.820 0.207 0.000 2.311 48 A HA 0.544 4.864 4.320 -0.000 0.000 0.334 48 A C 0.587 178.300 177.584 0.215 0.000 1.139 48 A CA -1.061 51.046 52.037 0.118 0.000 0.830 48 A CB 0.897 19.947 19.000 0.082 0.000 1.234 48 A HN 0.916 nan 8.150 nan 0.000 0.483 49 M N 0.643 120.315 119.600 0.119 0.000 2.319 49 M HA 0.021 4.501 4.480 -0.000 0.000 0.265 49 M C 0.827 177.146 176.300 0.032 0.000 1.068 49 M CA 1.386 56.750 55.300 0.107 0.000 1.118 49 M CB -1.486 31.147 32.600 0.055 0.000 1.395 49 M HN 0.995 nan 8.290 nan 0.000 0.435 50 S N -2.370 113.334 115.700 0.007 0.000 2.587 50 S HA 0.390 4.860 4.470 -0.000 0.000 0.269 50 S C 0.443 175.038 174.600 -0.008 0.000 1.154 50 S CA -0.844 57.309 58.200 -0.079 0.000 0.824 50 S CB 0.936 64.087 63.200 -0.081 0.000 1.118 50 S HN 0.225 nan 8.310 nan 0.000 0.462 51 H N 0.875 119.922 119.070 -0.039 0.000 2.319 51 H HA -0.072 4.484 4.556 -0.000 0.000 0.297 51 H C 2.100 177.357 175.328 -0.119 0.000 1.097 51 H CA 2.500 58.507 56.048 -0.070 0.000 1.285 51 H CB -0.558 29.150 29.762 -0.090 0.000 1.368 51 H HN 0.710 nan 8.280 nan 0.000 0.495 52 Q N 0.956 120.748 119.800 -0.014 0.000 2.061 52 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 52 Q C 1.986 177.962 176.000 -0.041 0.000 0.984 52 Q CA 1.930 57.688 55.803 -0.075 0.000 0.846 52 Q CB -0.298 28.403 28.738 -0.062 0.000 0.902 52 Q HN 0.694 nan 8.270 nan 0.000 0.421 53 D N -0.589 119.802 120.400 -0.015 0.000 2.178 53 D HA -0.181 4.459 4.640 -0.000 0.000 0.202 53 D C 1.908 178.210 176.300 0.003 0.000 0.974 53 D CA 0.950 54.947 54.000 -0.006 0.000 0.841 53 D CB -0.348 40.451 40.800 -0.002 0.000 0.953 53 D HN 0.367 nan 8.370 nan 0.000 0.478 54 L N 1.002 122.238 121.223 0.021 0.000 1.989 54 L HA -0.124 4.216 4.340 -0.000 0.000 0.211 54 L C 2.562 179.440 176.870 0.014 0.000 1.071 54 L CA 1.514 56.373 54.840 0.033 0.000 0.749 54 L CB -0.717 41.386 42.059 0.073 0.000 0.890 54 L HN -0.015 nan 8.230 nan 0.000 0.431 55 I N 0.006 120.563 120.570 -0.021 0.000 2.194 55 I HA -0.348 3.822 4.170 -0.000 0.000 0.246 55 I C 1.853 177.961 176.117 -0.014 0.000 1.093 55 I CA 1.606 62.880 61.300 -0.043 0.000 1.355 55 I CB -0.612 37.267 38.000 -0.201 0.000 1.046 55 I HN 0.352 nan 8.210 nan 0.000 0.413 56 D N 0.191 120.579 120.400 -0.019 0.000 2.264 56 D HA -0.157 4.483 4.640 -0.000 0.000 0.208 56 D C 2.076 178.377 176.300 0.002 0.000 0.966 56 D CA 1.026 55.022 54.000 -0.007 0.000 0.864 56 D CB -0.112 40.682 40.800 -0.009 0.000 0.933 56 D HN 0.540 nan 8.370 nan 0.000 0.499 57 Q N -0.088 119.715 119.800 0.006 0.000 2.392 57 Q HA 0.102 4.442 4.340 -0.000 0.000 0.219 57 Q C 0.743 176.753 176.000 0.016 0.000 0.895 57 Q CA 0.060 55.868 55.803 0.008 0.000 0.929 57 Q CB 1.252 29.994 28.738 0.005 0.000 1.077 57 Q HN 0.188 nan 8.270 nan 0.000 0.532 58 V N -2.070 117.858 119.914 0.024 0.000 2.850 58 V HA 0.311 4.431 4.120 -0.000 0.000 0.315 58 V C 0.104 176.216 176.094 0.030 0.000 1.064 58 V CA -0.734 61.583 62.300 0.029 0.000 0.979 58 V CB 1.802 33.647 31.823 0.037 0.000 1.039 58 V HN -0.063 nan 8.190 nan 0.000 0.452 59 D N 0.895 121.307 120.400 0.021 0.000 2.301 59 D HA 0.229 4.869 4.640 -0.000 0.000 0.206 59 D C 0.063 176.370 176.300 0.011 0.000 0.979 59 D CA 1.035 55.043 54.000 0.014 0.000 0.874 59 D CB 1.006 41.807 40.800 0.002 0.000 0.968 59 D HN 0.443 nan 8.370 nan 0.000 0.510 60 L N 0.424 121.652 121.223 0.007 0.000 2.445 60 L HA 0.387 4.727 4.340 -0.000 0.000 0.262 60 L C -1.552 175.333 176.870 0.026 0.000 0.974 60 L CA -0.811 54.031 54.840 0.004 0.000 0.822 60 L CB 2.534 44.572 42.059 -0.035 0.000 1.339 60 L HN -0.353 nan 8.230 nan 0.000 0.409 61 V N 5.281 125.216 119.914 0.035 0.000 2.495 61 V HA 0.547 4.667 4.120 -0.000 0.000 0.298 61 V C -0.201 175.898 176.094 0.009 0.000 1.031 61 V CA -0.423 61.906 62.300 0.049 0.000 0.871 61 V CB 1.732 33.631 31.823 0.126 0.000 0.988 61 V HN 0.591 nan 8.190 nan 0.000 0.432 62 I N 5.412 125.990 120.570 0.014 0.000 2.378 62 I HA 0.427 4.596 4.170 -0.000 0.000 0.291 62 I C -0.550 175.559 176.117 -0.012 0.000 0.992 62 I CA -0.485 60.821 61.300 0.009 0.000 1.154 62 I CB 1.645 39.662 38.000 0.029 0.000 1.315 62 I HN 0.345 nan 8.210 nan 0.000 0.448 63 L N 5.651 126.856 121.223 -0.030 0.000 2.265 63 L HA 0.419 4.759 4.340 -0.000 0.000 0.288 63 L C 1.142 178.023 176.870 0.017 0.000 1.058 63 L CA -0.093 54.708 54.840 -0.065 0.000 0.809 63 L CB 1.171 43.116 42.059 -0.189 0.000 1.179 63 L HN 0.820 nan 8.230 nan 0.000 0.429 64 G N 3.952 112.755 108.800 0.006 0.000 3.277 64 G HA2 0.230 4.190 3.960 -0.000 0.000 0.243 64 G HA3 0.230 4.190 3.960 -0.000 0.000 0.243 64 G C 0.503 175.442 174.900 0.066 0.000 1.107 64 G CA -0.219 44.904 45.100 0.038 0.000 0.771 64 G HN 0.585 nan 8.290 nan 0.000 0.544 65 I N -1.204 119.413 120.570 0.078 0.000 2.823 65 I HA 0.465 4.635 4.170 -0.000 0.000 0.290 65 I C 0.526 176.785 176.117 0.236 0.000 1.091 65 I CA -1.157 60.215 61.300 0.119 0.000 1.365 65 I CB 0.889 38.927 38.000 0.064 0.000 1.427 65 I HN -0.031 nan 8.210 nan 0.000 0.583 66 K N 4.367 124.869 120.400 0.171 0.000 2.258 66 K HA 0.320 4.640 4.320 -0.000 0.000 0.264 66 K C -2.013 174.677 176.600 0.151 0.000 1.007 66 K CA -1.151 55.215 56.287 0.132 0.000 0.941 66 K CB 0.746 33.289 32.500 0.071 0.000 0.966 66 K HN 0.384 nan 8.250 nan 0.000 0.480 67 P HA -0.224 nan 4.420 nan 0.000 0.216 67 P C 0.773 178.018 177.300 -0.091 0.000 1.153 67 P CA 1.572 64.489 63.100 -0.305 0.000 0.858 67 P CB 0.105 31.644 31.700 -0.268 0.000 0.789 68 Q N -1.077 118.720 119.800 -0.005 0.000 2.297 68 Q HA -0.098 4.242 4.340 -0.000 0.000 0.208 68 Q C 1.840 177.873 176.000 0.056 0.000 0.981 68 Q CA 1.007 56.823 55.803 0.022 0.000 0.876 68 Q CB -0.742 28.007 28.738 0.020 0.000 0.921 68 Q HN 0.185 nan 8.270 nan 0.000 0.446 69 L N -1.178 120.116 121.223 0.118 0.000 2.567 69 L HA 0.091 4.431 4.340 -0.000 0.000 0.225 69 L C 0.996 177.943 176.870 0.128 0.000 1.119 69 L CA 0.652 55.557 54.840 0.107 0.000 0.871 69 L CB -0.310 41.809 42.059 0.100 0.000 1.036 69 L HN 0.126 nan 8.230 nan 0.000 0.459 70 F N 0.808 120.693 119.950 -0.108 0.000 2.043 70 F HA -0.299 4.228 4.527 -0.000 0.000 0.297 70 F C 2.594 178.129 175.800 -0.442 0.000 1.121 70 F CA 1.991 59.885 58.000 -0.177 0.000 1.199 70 F CB -0.666 38.307 39.000 -0.045 0.000 0.968 70 F HN 0.233 nan 8.300 nan 0.000 0.478 71 E N -0.322 119.572 120.200 -0.511 0.000 2.033 71 E HA -0.283 4.067 4.350 -0.000 0.000 0.199 71 E C 2.201 178.601 176.600 -0.334 0.000 1.011 71 E CA 2.592 58.532 56.400 -0.766 0.000 0.815 71 E CB -0.280 29.100 29.700 -0.533 0.000 0.755 71 E HN 0.469 nan 8.360 nan 0.000 0.451 72 T N -1.966 112.484 114.554 -0.174 0.000 2.867 72 T HA -0.069 4.281 4.350 -0.000 0.000 0.268 72 T C 1.925 176.584 174.700 -0.068 0.000 1.057 72 T CA 1.236 63.281 62.100 -0.092 0.000 1.136 72 T CB -0.275 68.564 68.868 -0.047 0.000 0.874 72 T HN 0.058 nan 8.240 nan 0.000 0.466 73 V N 0.995 120.868 119.914 -0.069 0.000 2.488 73 V HA 0.146 4.266 4.120 -0.000 0.000 0.246 73 V C 2.603 178.680 176.094 -0.029 0.000 1.046 73 V CA 1.229 63.512 62.300 -0.029 0.000 1.053 73 V CB -0.424 31.378 31.823 -0.035 0.000 0.679 73 V HN 0.461 nan 8.190 nan 0.000 0.458 74 L N -1.129 120.051 121.223 -0.071 0.000 2.354 74 L HA 0.052 4.392 4.340 -0.000 0.000 0.212 74 L C 2.375 179.290 176.870 0.075 0.000 1.091 74 L CA 0.737 55.603 54.840 0.043 0.000 0.828 74 L CB -0.396 41.655 42.059 -0.014 0.000 0.973 74 L HN 0.178 nan 8.230 nan 0.000 0.461 75 K N 0.603 121.000 120.400 -0.006 0.000 2.026 75 K HA -0.103 4.217 4.320 -0.000 0.000 0.208 75 K C -0.496 176.083 176.600 -0.034 0.000 1.048 75 K CA 1.353 57.652 56.287 0.020 0.000 0.929 75 K CB -0.910 31.594 32.500 0.008 0.000 0.713 75 K HN 0.242 nan 8.250 nan 0.000 0.439 76 P HA -0.101 nan 4.420 nan 0.000 0.231 76 P C -0.158 176.919 177.300 -0.372 0.000 1.158 76 P CA 0.874 63.881 63.100 -0.155 0.000 0.763 76 P CB 0.055 31.699 31.700 -0.094 0.000 0.805 77 L N -0.249 120.772 121.223 -0.336 0.000 2.399 77 L HA 0.296 4.636 4.340 -0.000 0.000 0.265 77 L C 0.262 176.751 176.870 -0.635 0.000 1.089 77 L CA -0.806 53.728 54.840 -0.511 0.000 0.802 77 L CB 0.460 42.230 42.059 -0.482 0.000 1.180 77 L HN -0.059 nan 8.230 nan 0.000 0.454 78 H N 1.289 120.202 119.070 -0.262 0.000 2.697 78 H HA 0.341 4.897 4.556 -0.000 0.000 0.270 78 H C -0.929 174.285 175.328 -0.190 0.000 1.188 78 H CA -0.438 55.529 56.048 -0.135 0.000 1.322 78 H CB 0.396 30.117 29.762 -0.070 0.000 1.405 78 H HN 0.238 nan 8.280 nan 0.000 0.502 79 F N 1.633 121.631 119.950 0.079 0.000 2.418 79 F HA 0.229 4.756 4.527 -0.000 0.000 0.341 79 F C 1.178 177.005 175.800 0.044 0.000 1.120 79 F CA -0.033 57.991 58.000 0.040 0.000 1.232 79 F CB 1.027 40.033 39.000 0.010 0.000 1.175 79 F HN 0.411 nan 8.300 nan 0.000 0.569 80 K N 0.991 121.525 120.400 0.223 0.000 2.586 80 K HA 0.133 4.453 4.320 -0.000 0.000 0.198 80 K C -0.738 175.922 176.600 0.101 0.000 1.170 80 K CA -0.257 56.103 56.287 0.121 0.000 1.069 80 K CB 0.778 33.321 32.500 0.071 0.000 0.944 80 K HN 0.597 nan 8.250 nan 0.000 0.572 81 Q N -0.284 119.592 119.800 0.127 0.000 2.575 81 Q HA 0.404 4.744 4.340 -0.000 0.000 0.290 81 Q C -3.353 172.680 176.000 0.054 0.000 0.963 81 Q CA -2.422 53.428 55.803 0.079 0.000 0.783 81 Q CB 0.872 29.655 28.738 0.076 0.000 1.467 81 Q HN -0.267 nan 8.270 nan 0.000 0.402 82 P HA 0.231 nan 4.420 nan 0.000 0.267 82 P C -0.661 176.620 177.300 -0.031 0.000 1.200 82 P CA 0.333 63.425 63.100 -0.013 0.000 0.772 82 P CB 0.360 32.051 31.700 -0.015 0.000 0.855 83 I N 2.745 123.268 120.570 -0.078 0.000 2.545 83 I HA 0.397 4.567 4.170 -0.000 0.000 0.292 83 I C -0.077 175.993 176.117 -0.078 0.000 1.040 83 I CA -0.722 60.507 61.300 -0.118 0.000 1.068 83 I CB 1.764 39.592 38.000 -0.288 0.000 1.251 83 I HN 0.106 nan 8.210 nan 0.000 0.424 84 I N 4.277 124.821 120.570 -0.045 0.000 2.339 84 I HA 0.274 4.444 4.170 -0.000 0.000 0.290 84 I C 0.135 176.266 176.117 0.023 0.000 0.994 84 I CA -0.214 61.087 61.300 0.001 0.000 1.191 84 I CB 1.684 39.705 38.000 0.036 0.000 1.343 84 I HN 0.498 nan 8.210 nan 0.000 0.458 85 S N 6.987 122.725 115.700 0.064 0.000 2.489 85 S HA 0.492 4.962 4.470 -0.000 0.000 0.291 85 S C 0.557 175.261 174.600 0.173 0.000 1.151 85 S CA -0.835 57.467 58.200 0.170 0.000 1.082 85 S CB 0.953 64.314 63.200 0.268 0.000 1.019 85 S HN 0.712 nan 8.310 nan 0.000 0.492 86 M N 3.836 123.553 119.600 0.196 0.000 2.404 86 M HA 0.536 5.016 4.480 -0.000 0.000 0.271 86 M C 0.285 176.674 176.300 0.147 0.000 1.128 86 M CA -0.575 54.825 55.300 0.168 0.000 0.982 86 M CB 0.159 32.835 32.600 0.128 0.000 1.445 86 M HN 0.486 nan 8.290 nan 0.000 0.495 87 A N 1.948 124.845 122.820 0.129 0.000 2.354 87 A HA 0.759 5.079 4.320 -0.000 0.000 0.269 87 A C 0.412 177.983 177.584 -0.021 0.000 1.109 87 A CA -0.298 51.728 52.037 -0.018 0.000 0.800 87 A CB 0.242 19.026 19.000 -0.361 0.000 1.045 87 A HN 0.633 nan 8.150 nan 0.000 0.489 88 A N 1.287 124.096 122.820 -0.017 0.000 2.425 88 A HA 0.524 4.844 4.320 -0.000 0.000 0.249 88 A C 1.529 179.094 177.584 -0.032 0.000 1.084 88 A CA 0.487 52.535 52.037 0.019 0.000 0.781 88 A CB -0.468 18.545 19.000 0.023 0.000 1.019 88 A HN 2.716 nan 8.150 nan 0.000 0.490 89 G N 0.766 109.573 108.800 0.012 0.000 2.189 89 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.267 89 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.267 89 G C 0.096 174.963 174.900 -0.054 0.000 0.975 89 G CA 0.634 45.728 45.100 -0.010 0.000 0.644 89 G HN 0.827 nan 8.290 nan 0.000 0.537 90 I N 2.331 122.839 120.570 -0.103 0.000 2.328 90 I HA 0.361 4.531 4.170 -0.000 0.000 0.287 90 I C 1.069 177.119 176.117 -0.111 0.000 1.012 90 I CA -0.283 60.937 61.300 -0.134 0.000 1.195 90 I CB 1.503 39.337 38.000 -0.276 0.000 1.350 90 I HN 0.308 nan 8.210 nan 0.000 0.464 91 S N 6.063 121.698 115.700 -0.109 0.000 2.600 91 S HA 0.295 4.765 4.470 -0.000 0.000 0.265 91 S C 1.092 175.608 174.600 -0.140 0.000 1.325 91 S CA -0.576 57.546 58.200 -0.130 0.000 1.002 91 S CB 1.230 64.362 63.200 -0.112 0.000 0.921 91 S HN 0.604 nan 8.310 nan 0.000 0.554 92 L N 0.836 121.965 121.223 -0.157 0.000 2.093 92 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 92 L C 3.096 179.886 176.870 -0.135 0.000 1.085 92 L CA 1.693 56.449 54.840 -0.141 0.000 0.755 92 L CB -0.584 41.384 42.059 -0.153 0.000 0.904 92 L HN 0.889 nan 8.230 nan 0.000 0.435 93 Q N 0.252 119.971 119.800 -0.134 0.000 2.050 93 Q HA -0.274 4.066 4.340 -0.000 0.000 0.202 93 Q C 2.358 178.245 176.000 -0.190 0.000 0.980 93 Q CA 1.707 57.430 55.803 -0.132 0.000 0.840 93 Q CB 0.021 28.695 28.738 -0.107 0.000 0.898 93 Q HN 0.304 nan 8.270 nan 0.000 0.424 94 R N -0.207 120.155 120.500 -0.230 0.000 2.073 94 R HA -0.168 4.172 4.340 -0.000 0.000 0.234 94 R C 2.373 178.303 176.300 -0.616 0.000 1.134 94 R CA 1.329 57.190 56.100 -0.398 0.000 0.952 94 R CB -0.358 29.756 30.300 -0.310 0.000 0.850 94 R HN 0.327 nan 8.270 nan 0.000 0.433 95 L N 0.620 121.649 121.223 -0.323 0.000 2.042 95 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 95 L C 2.177 178.941 176.870 -0.177 0.000 1.076 95 L CA 2.234 56.978 54.840 -0.161 0.000 0.749 95 L CB -0.855 41.205 42.059 0.002 0.000 0.893 95 L HN 0.250 nan 8.230 nan 0.000 0.432 96 A N -1.219 121.501 122.820 -0.166 0.000 1.940 96 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 96 A C 2.370 179.894 177.584 -0.100 0.000 1.176 96 A CA 2.554 54.524 52.037 -0.112 0.000 0.631 96 A CB -1.409 17.534 19.000 -0.095 0.000 0.814 96 A HN 0.665 nan 8.150 nan 0.000 0.446 97 T N -3.454 110.984 114.554 -0.193 0.000 2.915 97 T HA -0.073 4.277 4.350 -0.000 0.000 0.269 97 T C 1.478 176.196 174.700 0.030 0.000 1.071 97 T CA 1.343 63.367 62.100 -0.126 0.000 1.132 97 T CB -0.501 68.257 68.868 -0.183 0.000 0.878 97 T HN 0.235 nan 8.240 nan 0.000 0.479 98 F N 1.834 121.800 119.950 0.028 0.000 2.293 98 F HA 0.236 4.763 4.527 -0.000 0.000 0.297 98 F C 2.543 178.362 175.800 0.031 0.000 1.089 98 F CA 0.053 58.073 58.000 0.035 0.000 1.377 98 F CB -0.618 38.410 39.000 0.045 0.000 1.051 98 F HN 0.293 nan 8.300 nan 0.000 0.511 99 V N -3.897 116.112 119.914 0.159 0.000 3.539 99 V HA 0.782 4.902 4.120 -0.000 0.000 0.262 99 V C 0.696 176.854 176.094 0.106 0.000 1.381 99 V CA 0.432 62.796 62.300 0.107 0.000 1.060 99 V CB 0.171 31.897 31.823 -0.162 0.000 0.842 99 V HN 0.345 nan 8.190 nan 0.000 0.445 100 G N 0.130 108.964 108.800 0.057 0.000 2.317 100 G HA2 0.134 4.094 3.960 -0.000 0.000 0.445 100 G HA3 0.134 4.094 3.960 -0.000 0.000 0.445 100 G C -0.557 174.350 174.900 0.011 0.000 1.486 100 G CA 0.030 45.161 45.100 0.051 0.000 0.991 100 G HN 0.012 nan 8.290 nan 0.000 0.660 101 Q N -0.136 119.671 119.800 0.012 0.000 2.360 101 Q HA 0.064 4.404 4.340 -0.000 0.000 0.202 101 Q C 1.317 177.315 176.000 -0.002 0.000 0.915 101 Q CA 1.248 57.048 55.803 -0.005 0.000 0.943 101 Q CB 0.536 29.272 28.738 -0.004 0.000 1.064 101 Q HN 0.800 nan 8.270 nan 0.000 0.511 102 D N -0.676 119.730 120.400 0.010 0.000 2.369 102 D HA 0.053 4.693 4.640 -0.000 0.000 0.211 102 D C 0.335 176.641 176.300 0.010 0.000 1.077 102 D CA -0.073 53.934 54.000 0.012 0.000 0.842 102 D CB 0.116 40.929 40.800 0.022 0.000 0.947 102 D HN 0.087 nan 8.370 nan 0.000 0.509 103 L N 0.775 121.999 121.223 0.002 0.000 2.309 103 L HA 0.439 4.779 4.340 -0.000 0.000 0.282 103 L C -2.442 174.413 176.870 -0.025 0.000 1.036 103 L CA -2.293 52.544 54.840 -0.006 0.000 0.806 103 L CB 1.734 43.786 42.059 -0.012 0.000 1.220 103 L HN -0.347 nan 8.230 nan 0.000 0.429 104 P HA 0.223 nan 4.420 nan 0.000 0.271 104 P C -1.082 176.190 177.300 -0.047 0.000 1.226 104 P CA 0.166 63.247 63.100 -0.031 0.000 0.765 104 P CB 0.504 32.191 31.700 -0.022 0.000 0.835 105 L N 4.127 125.315 121.223 -0.058 0.000 2.386 105 L HA 0.544 4.884 4.340 -0.000 0.000 0.271 105 L C -0.444 176.385 176.870 -0.070 0.000 0.993 105 L CA -0.877 53.919 54.840 -0.073 0.000 0.819 105 L CB 1.590 43.596 42.059 -0.087 0.000 1.294 105 L HN 0.143 nan 8.230 nan 0.000 0.414 106 L N 2.769 123.957 121.223 -0.060 0.000 2.341 106 L HA 0.625 4.965 4.340 -0.000 0.000 0.267 106 L C -0.330 176.510 176.870 -0.050 0.000 1.009 106 L CA -0.407 54.401 54.840 -0.054 0.000 0.819 106 L CB 2.065 44.112 42.059 -0.020 0.000 1.323 106 L HN 0.446 nan 8.230 nan 0.000 0.425 107 R N 2.193 122.640 120.500 -0.089 0.000 2.562 107 R HA 0.780 5.120 4.340 -0.000 0.000 0.298 107 R C -1.031 175.354 176.300 0.140 0.000 0.961 107 R CA -0.703 55.358 56.100 -0.064 0.000 0.881 107 R CB 2.071 32.129 30.300 -0.404 0.000 1.159 107 R HN 0.684 nan 8.270 nan 0.000 0.450 108 I N -0.546 120.172 120.570 0.246 0.000 2.740 108 I HA 0.605 4.775 4.170 -0.000 0.000 0.303 108 I C -0.850 175.473 176.117 0.342 0.000 1.044 108 I CA -1.194 60.294 61.300 0.313 0.000 1.064 108 I CB 2.150 40.293 38.000 0.238 0.000 1.249 108 I HN 0.439 nan 8.210 nan 0.000 0.433 109 M N 7.801 127.512 119.600 0.185 0.000 1.999 109 M HA 0.608 5.088 4.480 -0.000 0.000 0.299 109 M C -2.893 173.526 176.300 0.199 0.000 0.900 109 M CA -2.528 52.855 55.300 0.140 0.000 0.904 109 M CB 1.191 33.800 32.600 0.015 0.000 1.477 109 M HN 0.437 nan 8.290 nan 0.000 0.403 110 P HA 0.575 nan 4.420 nan 0.000 0.301 110 P C -1.449 175.939 177.300 0.147 0.000 1.309 110 P CA -0.486 62.759 63.100 0.243 0.000 0.782 110 P CB 1.318 33.154 31.700 0.225 0.000 1.282 111 N N -2.025 116.751 118.700 0.127 0.000 2.571 111 N HA 0.244 4.983 4.740 -0.000 0.000 0.273 111 N C 0.882 176.419 175.510 0.045 0.000 1.340 111 N CA -0.812 52.271 53.050 0.054 0.000 0.789 111 N CB -0.100 38.396 38.487 0.014 0.000 1.514 111 N HN 0.025 nan 8.380 nan 0.000 0.499 112 M N 0.319 119.937 119.600 0.030 0.000 2.435 112 M HA -0.066 4.414 4.480 -0.000 0.000 0.262 112 M C 0.335 176.669 176.300 0.057 0.000 1.065 112 M CA 1.143 56.464 55.300 0.036 0.000 1.076 112 M CB -1.603 31.029 32.600 0.053 0.000 1.403 112 M HN 0.630 nan 8.290 nan 0.000 0.454 113 N N 0.154 118.898 118.700 0.073 0.000 2.550 113 N HA -0.013 4.727 4.740 -0.000 0.000 0.186 113 N C 1.637 177.213 175.510 0.110 0.000 1.110 113 N CA 0.566 53.669 53.050 0.089 0.000 0.912 113 N CB -0.036 38.499 38.487 0.080 0.000 0.968 113 N HN 0.335 nan 8.380 nan 0.000 0.448 114 A N 1.856 124.745 122.820 0.116 0.000 2.032 114 A HA -0.274 4.046 4.320 -0.000 0.000 0.221 114 A C 2.171 179.803 177.584 0.080 0.000 1.165 114 A CA 1.435 53.553 52.037 0.134 0.000 0.645 114 A CB -0.547 18.416 19.000 -0.063 0.000 0.807 114 A HN 0.563 nan 8.150 nan 0.000 0.453 115 Q N -0.073 119.754 119.800 0.045 0.000 2.436 115 Q HA 0.045 4.385 4.340 -0.000 0.000 0.209 115 Q C 1.316 177.347 176.000 0.052 0.000 0.965 115 Q CA 1.280 57.104 55.803 0.035 0.000 0.910 115 Q CB -0.591 28.157 28.738 0.016 0.000 0.980 115 Q HN 0.882 nan 8.270 nan 0.000 0.491 116 I N -2.694 117.917 120.570 0.069 0.000 3.856 116 I HA 0.285 4.455 4.170 -0.000 0.000 0.330 116 I C -0.276 175.892 176.117 0.084 0.000 1.546 116 I CA -0.776 60.564 61.300 0.067 0.000 1.132 116 I CB 0.256 38.292 38.000 0.060 0.000 1.157 116 I HN 0.006 nan 8.210 nan 0.000 0.440 117 L N 0.500 121.794 121.223 0.117 0.000 3.717 117 L HA -0.259 4.081 4.340 -0.000 0.000 0.414 117 L C 0.173 177.120 176.870 0.128 0.000 1.228 117 L CA 0.650 55.581 54.840 0.151 0.000 0.918 117 L CB -2.221 39.907 42.059 0.115 0.000 1.865 117 L HN 0.645 nan 8.230 nan 0.000 0.922 118 Q N -0.837 119.044 119.800 0.135 0.000 2.106 118 Q HA 0.242 4.582 4.340 -0.000 0.000 0.273 118 Q C 0.556 176.638 176.000 0.138 0.000 0.853 118 Q CA -0.104 55.766 55.803 0.112 0.000 1.118 118 Q CB 1.502 30.288 28.738 0.080 0.000 1.240 118 Q HN 0.404 nan 8.270 nan 0.000 0.445 119 S N 0.578 116.402 115.700 0.207 0.000 2.563 119 S HA 0.100 4.570 4.470 -0.000 0.000 0.284 119 S C 0.129 174.868 174.600 0.232 0.000 1.331 119 S CA 0.158 58.505 58.200 0.244 0.000 1.047 119 S CB 0.528 63.991 63.200 0.437 0.000 0.859 119 S HN 0.232 nan 8.310 nan 0.000 0.514 120 S N 3.406 119.250 115.700 0.240 0.000 2.532 120 S HA 0.362 4.832 4.470 -0.000 0.000 0.318 120 S C -0.645 174.241 174.600 0.476 0.000 1.083 120 S CA -0.679 57.742 58.200 0.368 0.000 1.131 120 S CB 1.155 64.457 63.200 0.171 0.000 0.973 120 S HN 0.726 nan 8.310 nan 0.000 0.468 121 T N 3.192 118.038 114.554 0.488 0.000 2.772 121 T HA 0.569 4.919 4.350 -0.000 0.000 0.288 121 T C 0.300 175.069 174.700 0.115 0.000 0.994 121 T CA -0.456 61.838 62.100 0.323 0.000 0.951 121 T CB 1.265 70.280 68.868 0.245 0.000 0.933 121 T HN 0.628 nan 8.240 nan 0.000 0.447 122 A N 3.337 125.926 122.820 -0.384 0.000 2.388 122 A HA 0.701 5.021 4.320 -0.000 0.000 0.257 122 A C -0.480 177.005 177.584 -0.165 0.000 1.095 122 A CA -0.414 51.119 52.037 -0.840 0.000 0.791 122 A CB 0.183 17.945 19.000 -2.062 0.000 1.029 122 A HN 0.693 nan 8.150 nan 0.000 0.489 123 L N 1.650 122.883 121.223 0.016 0.000 2.436 123 L HA 0.790 5.130 4.340 -0.000 0.000 0.268 123 L C -0.268 176.722 176.870 0.199 0.000 0.974 123 L CA 0.353 55.295 54.840 0.170 0.000 0.826 123 L CB 2.262 44.358 42.059 0.061 0.000 1.291 123 L HN 0.837 nan 8.230 nan 0.000 0.406 124 T N 2.413 117.051 114.554 0.141 0.000 2.821 124 T HA 0.882 5.232 4.350 -0.000 0.000 0.306 124 T C -0.903 173.752 174.700 -0.075 0.000 1.313 124 T CA -0.028 62.072 62.100 0.001 0.000 1.012 124 T CB 1.570 70.401 68.868 -0.062 0.000 1.298 124 T HN 0.979 nan 8.240 nan 0.000 0.502 125 G N 1.928 110.684 108.800 -0.072 0.000 2.642 125 G HA2 0.570 4.530 3.960 -0.000 0.000 0.293 125 G HA3 0.570 4.530 3.960 -0.000 0.000 0.293 125 G C -0.693 174.160 174.900 -0.078 0.000 1.341 125 G CA -0.903 44.153 45.100 -0.073 0.000 0.916 125 G HN 0.898 nan 8.290 nan 0.000 0.474 126 N N -0.514 118.141 118.700 -0.075 0.000 2.327 126 N HA 0.377 5.117 4.740 -0.000 0.000 0.257 126 N C 1.531 177.012 175.510 -0.047 0.000 1.281 126 N CA 0.196 53.206 53.050 -0.067 0.000 0.942 126 N CB 0.665 39.110 38.487 -0.070 0.000 1.199 126 N HN 0.594 nan 8.380 nan 0.000 0.532 127 A N -0.266 122.530 122.820 -0.042 0.000 2.024 127 A HA -0.086 4.234 4.320 -0.000 0.000 0.220 127 A C 2.084 179.652 177.584 -0.026 0.000 1.164 127 A CA 1.019 53.038 52.037 -0.030 0.000 0.643 127 A CB -0.920 18.064 19.000 -0.027 0.000 0.806 127 A HN 0.644 nan 8.150 nan 0.000 0.451 128 L N -0.246 120.960 121.223 -0.028 0.000 2.554 128 L HA 0.032 4.372 4.340 -0.000 0.000 0.226 128 L C 0.008 176.865 176.870 -0.021 0.000 1.137 128 L CA -0.203 54.624 54.840 -0.022 0.000 0.863 128 L CB 0.093 42.139 42.059 -0.022 0.000 0.985 128 L HN 0.091 nan 8.230 nan 0.000 0.451 129 V N 1.093 120.992 119.914 -0.025 0.000 2.405 129 V HA 0.023 4.143 4.120 -0.000 0.000 0.264 129 V C 0.772 176.856 176.094 -0.017 0.000 1.048 129 V CA -0.437 61.849 62.300 -0.022 0.000 0.966 129 V CB 0.819 32.626 31.823 -0.027 0.000 1.015 129 V HN 0.362 nan 8.190 nan 0.000 0.477 130 S N 5.095 120.787 115.700 -0.013 0.000 2.537 130 S HA 0.026 4.496 4.470 -0.000 0.000 0.286 130 S C 1.110 175.704 174.600 -0.010 0.000 1.299 130 S CA -0.252 57.942 58.200 -0.010 0.000 1.067 130 S CB 1.077 64.272 63.200 -0.007 0.000 0.864 130 S HN 0.713 nan 8.310 nan 0.000 0.494 131 Q N 2.014 121.809 119.800 -0.009 0.000 2.191 131 Q HA -0.304 4.036 4.340 -0.000 0.000 0.219 131 Q C 2.114 178.109 176.000 -0.008 0.000 1.044 131 Q CA 2.858 58.656 55.803 -0.008 0.000 0.933 131 Q CB -0.466 28.268 28.738 -0.006 0.000 1.049 131 Q HN 1.072 nan 8.270 nan 0.000 0.424 132 E N -0.322 119.875 120.200 -0.006 0.000 2.158 132 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 132 E C 2.172 178.769 176.600 -0.005 0.000 0.982 132 E CA 0.917 57.315 56.400 -0.004 0.000 0.823 132 E CB -0.572 29.128 29.700 -0.001 0.000 0.766 132 E HN 0.363 nan 8.360 nan 0.000 0.468 133 L N 1.430 122.649 121.223 -0.007 0.000 2.093 133 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 133 L C 2.719 179.583 176.870 -0.012 0.000 1.085 133 L CA 1.986 56.820 54.840 -0.010 0.000 0.755 133 L CB -0.611 41.441 42.059 -0.012 0.000 0.904 133 L HN 0.115 nan 8.230 nan 0.000 0.435 134 Q N -0.581 119.212 119.800 -0.011 0.000 2.084 134 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 134 Q C 2.144 178.136 176.000 -0.012 0.000 0.978 134 Q CA 1.928 57.725 55.803 -0.011 0.000 0.844 134 Q CB -0.243 28.488 28.738 -0.011 0.000 0.898 134 Q HN 0.661 nan 8.270 nan 0.000 0.426 135 A N 0.415 123.228 122.820 -0.011 0.000 1.972 135 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 135 A C 2.042 179.622 177.584 -0.007 0.000 1.169 135 A CA 1.477 53.507 52.037 -0.012 0.000 0.635 135 A CB -0.467 18.527 19.000 -0.009 0.000 0.810 135 A HN 0.353 nan 8.150 nan 0.000 0.446 136 R N -0.742 119.757 120.500 -0.003 0.000 2.075 136 R HA -0.044 4.296 4.340 -0.000 0.000 0.232 136 R C 1.865 178.162 176.300 -0.004 0.000 1.126 136 R CA 1.494 57.597 56.100 0.005 0.000 0.963 136 R CB -0.283 30.016 30.300 -0.002 0.000 0.858 136 R HN 0.311 nan 8.270 nan 0.000 0.435 137 V N 0.402 120.308 119.914 -0.012 0.000 2.548 137 V HA -0.149 3.971 4.120 -0.000 0.000 0.249 137 V C 2.326 178.410 176.094 -0.017 0.000 1.055 137 V CA 1.679 63.974 62.300 -0.009 0.000 1.065 137 V CB -0.504 31.319 31.823 -0.001 0.000 0.681 137 V HN 0.331 nan 8.190 nan 0.000 0.462 138 R N 0.255 120.739 120.500 -0.028 0.000 2.120 138 R HA -0.184 4.156 4.340 -0.000 0.000 0.234 138 R C 1.885 178.142 176.300 -0.072 0.000 1.123 138 R CA 1.843 57.909 56.100 -0.056 0.000 0.975 138 R CB -0.232 30.037 30.300 -0.052 0.000 0.866 138 R HN 0.473 nan 8.270 nan 0.000 0.446 139 D N 0.160 120.539 120.400 -0.035 0.000 2.178 139 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 139 D C 1.612 177.897 176.300 -0.024 0.000 0.980 139 D CA 0.733 54.721 54.000 -0.021 0.000 0.842 139 D CB 0.004 40.822 40.800 0.031 0.000 0.948 139 D HN 0.127 nan 8.370 nan 0.000 0.472 140 L N 0.643 121.863 121.223 -0.006 0.000 2.056 140 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 140 L C 2.598 179.366 176.870 -0.170 0.000 1.078 140 L CA 1.682 56.533 54.840 0.018 0.000 0.749 140 L CB -1.559 40.543 42.059 0.071 0.000 0.901 140 L HN 0.193 nan 8.230 nan 0.000 0.433 141 T N -4.465 109.907 114.554 -0.303 0.000 2.857 141 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 141 T C 1.592 175.780 174.700 -0.854 0.000 1.048 141 T CA 0.943 62.574 62.100 -0.781 0.000 1.139 141 T CB -0.377 68.284 68.868 -0.344 0.000 0.874 141 T HN 0.130 nan 8.240 nan 0.000 0.455 142 D N 2.097 122.255 120.400 -0.403 0.000 2.265 142 D HA -0.085 4.555 4.640 -0.000 0.000 0.208 142 D C 2.441 178.604 176.300 -0.229 0.000 0.977 142 D CA 1.435 55.273 54.000 -0.270 0.000 0.871 142 D CB -0.406 40.301 40.800 -0.154 0.000 0.925 142 D HN 0.665 nan 8.370 nan 0.000 0.485 143 S N 0.046 115.611 115.700 -0.226 0.000 2.447 143 S HA -0.144 4.326 4.470 -0.000 0.000 0.233 143 S C 1.318 175.940 174.600 0.036 0.000 1.006 143 S CA 0.456 58.624 58.200 -0.053 0.000 0.957 143 S CB -0.583 62.653 63.200 0.060 0.000 0.773 143 S HN 0.390 nan 8.310 nan 0.000 0.507 144 F N -0.774 119.200 119.950 0.040 0.000 2.764 144 F HA 0.814 5.341 4.527 -0.000 0.000 0.310 144 F C 0.668 176.497 175.800 0.048 0.000 1.124 144 F CA -0.704 57.322 58.000 0.043 0.000 1.252 144 F CB 0.316 39.345 39.000 0.048 0.000 1.010 144 F HN 0.358 nan 8.300 nan 0.000 0.518 145 G N 0.099 108.878 108.800 -0.035 0.000 2.491 145 G HA2 0.329 4.288 3.960 -0.000 0.000 0.183 145 G HA3 0.329 4.288 3.960 -0.000 0.000 0.183 145 G C -1.348 173.514 174.900 -0.064 0.000 1.221 145 G CA -0.247 44.866 45.100 0.021 0.000 0.996 145 G HN 0.217 nan 8.290 nan 0.000 0.474 146 S N -0.707 114.986 115.700 -0.012 0.000 2.718 146 S HA 0.855 5.325 4.470 -0.000 0.000 0.300 146 S C -0.597 173.949 174.600 -0.089 0.000 1.117 146 S CA -0.321 57.824 58.200 -0.092 0.000 1.002 146 S CB 1.778 64.914 63.200 -0.106 0.000 1.092 146 S HN 0.817 nan 8.310 nan 0.000 0.542 147 T N 1.785 116.187 114.554 -0.253 0.000 2.881 147 T HA 0.576 4.926 4.350 -0.000 0.000 0.290 147 T C -1.321 173.164 174.700 -0.357 0.000 1.000 147 T CA -0.306 61.691 62.100 -0.171 0.000 0.978 147 T CB 0.382 69.156 68.868 -0.157 0.000 0.997 147 T HN 0.378 nan 8.240 nan 0.000 0.443 148 F N 1.811 121.722 119.950 -0.065 0.000 2.467 148 F HA 0.360 4.887 4.527 -0.000 0.000 0.336 148 F C 0.473 176.201 175.800 -0.121 0.000 1.123 148 F CA -1.161 56.795 58.000 -0.072 0.000 0.964 148 F CB 1.280 40.268 39.000 -0.020 0.000 1.136 148 F HN 0.441 nan 8.300 nan 0.000 0.447 149 D N 4.622 125.065 120.400 0.072 0.000 2.383 149 D HA 0.185 4.825 4.640 -0.000 0.000 0.245 149 D C -0.702 175.639 176.300 0.070 0.000 1.263 149 D CA 0.066 54.096 54.000 0.050 0.000 0.936 149 D CB 0.107 40.924 40.800 0.028 0.000 1.053 149 D HN 0.145 nan 8.370 nan 0.000 0.507 150 I N 2.572 123.173 120.570 0.051 0.000 2.404 150 I HA 0.207 4.377 4.170 -0.000 0.000 0.293 150 I C 0.557 176.778 176.117 0.172 0.000 0.992 150 I CA -0.878 60.452 61.300 0.050 0.000 1.149 150 I CB 1.293 39.161 38.000 -0.220 0.000 1.315 150 I HN 0.227 nan 8.210 nan 0.000 0.446 151 S N 4.290 120.071 115.700 0.135 0.000 2.572 151 S HA 0.047 4.517 4.470 -0.000 0.000 0.279 151 S C 1.273 175.993 174.600 0.200 0.000 1.341 151 S CA -0.425 57.847 58.200 0.120 0.000 1.043 151 S CB 1.109 64.353 63.200 0.074 0.000 0.887 151 S HN 0.692 nan 8.310 nan 0.000 0.516 152 E N 2.029 122.271 120.200 0.070 0.000 2.153 152 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 152 E C 1.814 178.471 176.600 0.094 0.000 0.988 152 E CA 1.289 57.676 56.400 -0.022 0.000 0.811 152 E CB -0.095 29.482 29.700 -0.206 0.000 0.746 152 E HN 0.723 nan 8.360 nan 0.000 0.466 153 K N -0.123 120.320 120.400 0.072 0.000 2.281 153 K HA -0.152 4.168 4.320 -0.000 0.000 0.203 153 K C 0.801 177.468 176.600 0.112 0.000 1.046 153 K CA 1.618 57.947 56.287 0.070 0.000 0.938 153 K CB 0.124 32.650 32.500 0.044 0.000 0.737 153 K HN 0.027 nan 8.250 nan 0.000 0.458 154 D N -0.313 120.184 120.400 0.162 0.000 2.349 154 D HA 0.066 4.706 4.640 -0.000 0.000 0.214 154 D C 0.963 177.377 176.300 0.191 0.000 1.063 154 D CA 0.012 54.103 54.000 0.151 0.000 0.847 154 D CB 0.018 40.888 40.800 0.118 0.000 0.933 154 D HN 0.096 nan 8.370 nan 0.000 0.513 155 F N 1.779 121.749 119.950 0.034 0.000 2.134 155 F HA -0.141 4.386 4.527 -0.000 0.000 0.299 155 F C 1.963 177.817 175.800 0.090 0.000 1.097 155 F CA 1.126 59.154 58.000 0.047 0.000 1.264 155 F CB 0.006 39.005 39.000 -0.002 0.000 1.001 155 F HN -0.122 nan 8.300 nan 0.000 0.479 156 D N -0.865 119.660 120.400 0.207 0.000 2.117 156 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 156 D C 2.281 178.630 176.300 0.081 0.000 0.987 156 D CA 1.854 55.927 54.000 0.122 0.000 0.829 156 D CB -0.751 40.101 40.800 0.087 0.000 0.961 156 D HN 0.203 nan 8.370 nan 0.000 0.460 157 T N 0.262 114.862 114.554 0.076 0.000 2.737 157 T HA -0.125 4.225 4.350 -0.000 0.000 0.265 157 T C 1.771 176.475 174.700 0.007 0.000 1.038 157 T CA 0.552 62.673 62.100 0.035 0.000 1.144 157 T CB -0.518 68.370 68.868 0.034 0.000 0.866 157 T HN 0.113 nan 8.240 nan 0.000 0.434 158 F N 2.087 121.955 119.950 -0.135 0.000 2.126 158 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 158 F C 2.496 178.180 175.800 -0.195 0.000 1.096 158 F CA 1.410 59.275 58.000 -0.226 0.000 1.255 158 F CB -0.727 38.044 39.000 -0.381 0.000 0.997 158 F HN 0.079 nan 8.300 nan 0.000 0.479 159 T N 0.393 115.000 114.554 0.089 0.000 2.653 159 T HA -0.314 4.036 4.350 -0.000 0.000 0.268 159 T C 2.126 176.790 174.700 -0.061 0.000 1.035 159 T CA 1.704 63.826 62.100 0.037 0.000 1.154 159 T CB -0.903 68.006 68.868 0.069 0.000 0.862 159 T HN 0.403 nan 8.240 nan 0.000 0.441 160 A N 0.887 123.678 122.820 -0.049 0.000 1.872 160 A HA 0.119 4.439 4.320 -0.000 0.000 0.214 160 A C 2.325 179.842 177.584 -0.112 0.000 1.187 160 A CA 1.010 53.029 52.037 -0.029 0.000 0.614 160 A CB -0.734 18.282 19.000 0.025 0.000 0.826 160 A HN 0.477 nan 8.150 nan 0.000 0.442 161 L N -1.610 119.483 121.223 -0.217 0.000 2.201 161 L HA -0.092 4.248 4.340 -0.000 0.000 0.212 161 L C 2.584 179.196 176.870 -0.430 0.000 1.105 161 L CA 1.119 55.774 54.840 -0.308 0.000 0.775 161 L CB -0.229 41.598 42.059 -0.387 0.000 0.913 161 L HN 0.501 nan 8.230 nan 0.000 0.440 162 A N -1.261 121.230 122.820 -0.548 0.000 1.933 162 A HA 0.299 4.619 4.320 -0.000 0.000 0.198 162 A C 2.115 179.523 177.584 -0.293 0.000 1.617 162 A CA 0.592 52.303 52.037 -0.544 0.000 1.039 162 A CB -0.580 17.797 19.000 -1.039 0.000 1.066 162 A HN 0.263 nan 8.150 nan 0.000 0.484 163 G N -0.286 108.386 108.800 -0.213 0.000 2.404 163 G HA2 0.002 3.962 3.960 -0.000 0.000 0.214 163 G HA3 0.002 3.962 3.960 -0.000 0.000 0.214 163 G C 1.655 176.454 174.900 -0.168 0.000 1.189 163 G CA 1.558 46.595 45.100 -0.104 0.000 0.789 163 G HN 0.422 nan 8.290 nan 0.000 0.533 164 S N 0.613 116.172 115.700 -0.235 0.000 2.458 164 S HA -0.030 4.440 4.470 -0.000 0.000 0.223 164 S C 2.664 176.786 174.600 -0.797 0.000 1.019 164 S CA 1.100 59.055 58.200 -0.407 0.000 0.937 164 S CB -0.026 63.002 63.200 -0.287 0.000 0.788 164 S HN 0.576 nan 8.310 nan 0.000 0.511 165 S N 2.265 117.615 115.700 -0.583 0.000 2.419 165 S HA 0.020 4.490 4.470 -0.000 0.000 0.233 165 S C -1.006 173.326 174.600 -0.448 0.000 1.016 165 S CA 0.682 58.562 58.200 -0.534 0.000 0.974 165 S CB -1.659 61.402 63.200 -0.232 0.000 0.786 165 S HN 0.305 nan 8.310 nan 0.000 0.492 166 P HA -0.033 nan 4.420 nan 0.000 0.216 166 P C 1.746 178.765 177.300 -0.469 0.000 1.150 166 P CA 1.816 64.651 63.100 -0.442 0.000 0.843 166 P CB -0.319 31.236 31.700 -0.241 0.000 0.787 167 A N -1.509 121.150 122.820 -0.268 0.000 1.933 167 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 167 A C 1.872 179.491 177.584 0.059 0.000 1.175 167 A CA 1.519 53.537 52.037 -0.032 0.000 0.628 167 A CB -1.748 17.180 19.000 -0.119 0.000 0.814 167 A HN 0.135 nan 8.150 nan 0.000 0.444 168 Y N -0.454 119.823 120.300 -0.038 0.000 2.286 168 Y HA 0.039 4.589 4.550 -0.000 0.000 0.293 168 Y C 2.131 178.016 175.900 -0.026 0.000 1.124 168 Y CA 0.016 58.101 58.100 -0.025 0.000 1.178 168 Y CB -1.029 37.394 38.460 -0.062 0.000 1.010 168 Y HN 0.204 nan 8.280 nan 0.000 0.536 169 I N -1.010 119.549 120.570 -0.018 0.000 2.163 169 I HA -0.361 3.809 4.170 -0.000 0.000 0.243 169 I C 2.003 178.126 176.117 0.009 0.000 1.085 169 I CA 1.565 62.812 61.300 -0.087 0.000 1.347 169 I CB -0.585 37.234 38.000 -0.302 0.000 1.044 169 I HN 0.079 nan 8.210 nan 0.000 0.408 170 Y N -0.113 120.242 120.300 0.091 0.000 2.181 170 Y HA -0.241 4.309 4.550 -0.000 0.000 0.288 170 Y C 2.297 178.256 175.900 0.098 0.000 1.146 170 Y CA 1.050 59.196 58.100 0.076 0.000 1.164 170 Y CB -0.934 37.549 38.460 0.037 0.000 0.982 170 Y HN 0.106 nan 8.280 nan 0.000 0.515 171 L N -0.986 120.397 121.223 0.267 0.000 2.046 171 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 171 L C 2.245 179.226 176.870 0.185 0.000 1.077 171 L CA 1.469 56.429 54.840 0.200 0.000 0.747 171 L CB -0.940 41.235 42.059 0.193 0.000 0.896 171 L HN 0.180 nan 8.230 nan 0.000 0.432 172 F N 0.048 120.035 119.950 0.061 0.000 2.075 172 F HA -0.240 4.287 4.527 -0.000 0.000 0.297 172 F C 2.250 178.069 175.800 0.033 0.000 1.113 172 F CA 1.968 59.986 58.000 0.031 0.000 1.218 172 F CB -0.351 38.655 39.000 0.011 0.000 0.984 172 F HN 0.041 nan 8.300 nan 0.000 0.472 173 I N 0.169 120.802 120.570 0.106 0.000 2.163 173 I HA -0.304 3.866 4.170 -0.000 0.000 0.243 173 I C 2.398 178.494 176.117 -0.036 0.000 1.085 173 I CA 1.858 63.162 61.300 0.006 0.000 1.347 173 I CB -0.556 37.529 38.000 0.143 0.000 1.044 173 I HN 0.194 nan 8.210 nan 0.000 0.408 174 E N 1.389 121.606 120.200 0.029 0.000 2.118 174 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 174 E C 2.069 178.642 176.600 -0.045 0.000 0.992 174 E CA 1.756 58.159 56.400 0.006 0.000 0.804 174 E CB -0.162 29.563 29.700 0.042 0.000 0.741 174 E HN 0.440 nan 8.360 nan 0.000 0.458 175 A N 0.397 123.170 122.820 -0.078 0.000 1.902 175 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 175 A C 2.333 179.819 177.584 -0.163 0.000 1.181 175 A CA 1.389 53.361 52.037 -0.108 0.000 0.623 175 A CB -0.739 18.194 19.000 -0.111 0.000 0.818 175 A HN 0.345 nan 8.150 nan 0.000 0.443 176 L N -0.818 120.243 121.223 -0.270 0.000 2.017 176 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 176 L C 3.116 179.905 176.870 -0.134 0.000 1.073 176 L CA 1.231 55.922 54.840 -0.248 0.000 0.745 176 L CB -0.521 41.336 42.059 -0.337 0.000 0.894 176 L HN 0.455 nan 8.230 nan 0.000 0.432 177 A N -0.625 122.133 122.820 -0.103 0.000 1.898 177 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 177 A C 2.310 179.865 177.584 -0.049 0.000 1.181 177 A CA 1.225 53.225 52.037 -0.061 0.000 0.620 177 A CB -0.273 18.702 19.000 -0.041 0.000 0.819 177 A HN 0.187 nan 8.150 nan 0.000 0.442 178 K N -0.078 120.292 120.400 -0.049 0.000 2.147 178 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 178 K C 2.220 178.798 176.600 -0.038 0.000 1.049 178 K CA 1.231 57.496 56.287 -0.037 0.000 0.936 178 K CB -0.503 31.978 32.500 -0.031 0.000 0.722 178 K HN 0.466 nan 8.250 nan 0.000 0.446 179 A N 0.957 123.746 122.820 -0.052 0.000 1.930 179 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 179 A C 2.450 180.011 177.584 -0.039 0.000 1.175 179 A CA 1.889 53.898 52.037 -0.047 0.000 0.627 179 A CB -0.977 17.986 19.000 -0.063 0.000 0.815 179 A HN 0.373 nan 8.150 nan 0.000 0.443 180 G N -0.182 108.592 108.800 -0.043 0.000 2.476 180 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.218 180 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.218 180 G C 1.529 176.414 174.900 -0.025 0.000 1.164 180 G CA 1.453 46.533 45.100 -0.033 0.000 0.768 180 G HN 0.331 nan 8.290 nan 0.000 0.560 181 V N 1.000 120.899 119.914 -0.025 0.000 2.287 181 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 181 V C 2.667 178.750 176.094 -0.017 0.000 1.053 181 V CA 2.350 64.638 62.300 -0.019 0.000 1.027 181 V CB -0.519 31.293 31.823 -0.018 0.000 0.646 181 V HN 0.452 nan 8.190 nan 0.000 0.447 182 K N 0.181 120.570 120.400 -0.019 0.000 2.103 182 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 182 K C 1.433 178.025 176.600 -0.014 0.000 1.048 182 K CA 1.637 57.914 56.287 -0.016 0.000 0.930 182 K CB -0.123 32.366 32.500 -0.017 0.000 0.716 182 K HN 0.464 nan 8.250 nan 0.000 0.444 183 N N -0.656 118.035 118.700 -0.016 0.000 2.251 183 N HA 0.056 4.796 4.740 -0.000 0.000 0.217 183 N C 0.268 175.770 175.510 -0.012 0.000 1.124 183 N CA 0.835 53.877 53.050 -0.014 0.000 0.843 183 N CB 1.419 39.897 38.487 -0.015 0.000 1.024 183 N HN 0.464 nan 8.380 nan 0.000 0.501 184 G N 0.727 109.520 108.800 -0.012 0.000 2.184 184 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.206 184 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.206 184 G C -0.036 174.858 174.900 -0.010 0.000 0.995 184 G CA -0.488 44.606 45.100 -0.010 0.000 0.651 184 G HN 0.267 nan 8.290 nan 0.000 0.511 185 I N 2.026 122.589 120.570 -0.012 0.000 2.354 185 I HA 0.316 4.486 4.170 -0.000 0.000 0.292 185 I C -2.048 174.061 176.117 -0.013 0.000 0.989 185 I CA -2.404 58.889 61.300 -0.012 0.000 1.188 185 I CB 1.813 39.805 38.000 -0.014 0.000 1.342 185 I HN -0.175 nan 8.210 nan 0.000 0.457 186 P HA -0.082 nan 4.420 nan 0.000 0.264 186 P C 0.439 177.731 177.300 -0.013 0.000 1.179 186 P CA 0.070 63.163 63.100 -0.011 0.000 0.763 186 P CB 0.678 32.372 31.700 -0.009 0.000 0.806 187 K N 4.294 124.686 120.400 -0.014 0.000 2.059 187 K HA -0.239 4.081 4.320 -0.000 0.000 0.212 187 K C 1.850 178.441 176.600 -0.014 0.000 1.050 187 K CA 2.371 58.649 56.287 -0.015 0.000 0.927 187 K CB -1.064 31.427 32.500 -0.015 0.000 0.714 187 K HN 0.456 nan 8.250 nan 0.000 0.447 188 A N 0.320 123.133 122.820 -0.012 0.000 1.898 188 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 188 A C 2.085 179.663 177.584 -0.009 0.000 1.181 188 A CA 2.023 54.053 52.037 -0.011 0.000 0.620 188 A CB -0.581 18.413 19.000 -0.010 0.000 0.819 188 A HN 0.332 nan 8.150 nan 0.000 0.442 189 K N 0.312 120.707 120.400 -0.009 0.000 2.057 189 K HA 0.060 4.380 4.320 -0.000 0.000 0.206 189 K C 2.003 178.596 176.600 -0.011 0.000 1.050 189 K CA 1.665 57.947 56.287 -0.009 0.000 0.935 189 K CB -0.664 31.831 32.500 -0.008 0.000 0.715 189 K HN 0.295 nan 8.250 nan 0.000 0.439 190 A N 0.791 123.603 122.820 -0.014 0.000 1.877 190 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 190 A C 2.285 179.858 177.584 -0.019 0.000 1.186 190 A CA 1.662 53.687 52.037 -0.019 0.000 0.620 190 A CB -0.796 18.189 19.000 -0.025 0.000 0.822 190 A HN 0.337 nan 8.150 nan 0.000 0.443 191 L N -0.816 120.398 121.223 -0.015 0.000 2.079 191 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 191 L C 2.689 179.558 176.870 -0.001 0.000 1.081 191 L CA 1.885 56.720 54.840 -0.008 0.000 0.752 191 L CB -0.370 41.685 42.059 -0.006 0.000 0.896 191 L HN 0.651 nan 8.230 nan 0.000 0.433 192 E N 0.640 120.838 120.200 -0.003 0.000 2.047 192 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 192 E C 2.293 178.894 176.600 0.001 0.000 0.987 192 E CA 1.123 57.523 56.400 0.001 0.000 0.799 192 E CB -0.000 29.699 29.700 -0.001 0.000 0.752 192 E HN 0.455 nan 8.360 nan 0.000 0.449 193 I N 0.989 121.556 120.570 -0.004 0.000 2.142 193 I HA -0.240 3.930 4.170 -0.000 0.000 0.240 193 I C 2.717 178.831 176.117 -0.006 0.000 1.078 193 I CA 1.285 62.582 61.300 -0.006 0.000 1.343 193 I CB -0.400 37.594 38.000 -0.010 0.000 1.046 193 I HN 0.188 nan 8.210 nan 0.000 0.405 194 V N -1.166 118.741 119.914 -0.011 0.000 2.379 194 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 194 V C 2.294 178.393 176.094 0.009 0.000 1.044 194 V CA 2.353 64.645 62.300 -0.012 0.000 1.036 194 V CB -1.044 30.753 31.823 -0.043 0.000 0.664 194 V HN 0.390 nan 8.190 nan 0.000 0.453 195 T N 0.428 114.993 114.554 0.019 0.000 2.699 195 T HA -0.290 4.060 4.350 -0.000 0.000 0.268 195 T C 1.887 176.603 174.700 0.026 0.000 1.036 195 T CA 2.452 64.574 62.100 0.037 0.000 1.147 195 T CB -0.363 68.530 68.868 0.042 0.000 0.862 195 T HN 0.765 nan 8.240 nan 0.000 0.446 196 Q N 0.133 119.943 119.800 0.015 0.000 2.123 196 Q HA -0.104 4.236 4.340 -0.000 0.000 0.199 196 Q C 2.121 178.124 176.000 0.004 0.000 0.966 196 Q CA 1.360 57.169 55.803 0.010 0.000 0.845 196 Q CB -0.122 28.620 28.738 0.006 0.000 0.907 196 Q HN 0.426 nan 8.270 nan 0.000 0.439 197 T N 0.165 114.721 114.554 0.003 0.000 2.857 197 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 197 T C 1.858 176.556 174.700 -0.004 0.000 1.048 197 T CA 1.122 63.220 62.100 -0.003 0.000 1.139 197 T CB -0.101 68.766 68.868 -0.002 0.000 0.874 197 T HN 0.092 nan 8.240 nan 0.000 0.455 198 V N 1.662 121.584 119.914 0.014 0.000 2.255 198 V HA -0.153 3.967 4.120 -0.000 0.000 0.247 198 V C 2.505 178.593 176.094 -0.010 0.000 1.051 198 V CA 1.552 63.863 62.300 0.019 0.000 1.018 198 V CB -0.728 31.127 31.823 0.053 0.000 0.641 198 V HN 0.410 nan 8.190 nan 0.000 0.445 199 L N -0.082 121.140 121.223 -0.002 0.000 1.990 199 L HA -0.250 4.090 4.340 -0.000 0.000 0.213 199 L C 2.691 179.546 176.870 -0.024 0.000 1.072 199 L CA 1.942 56.777 54.840 -0.008 0.000 0.755 199 L CB -0.722 41.339 42.059 0.005 0.000 0.889 199 L HN 0.393 nan 8.230 nan 0.000 0.432 200 A N -1.231 121.574 122.820 -0.026 0.000 1.898 200 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 200 A C 2.463 180.003 177.584 -0.074 0.000 1.181 200 A CA 1.961 53.977 52.037 -0.036 0.000 0.620 200 A CB -0.568 18.417 19.000 -0.024 0.000 0.819 200 A HN 0.396 nan 8.150 nan 0.000 0.442 201 S N -0.033 115.610 115.700 -0.095 0.000 2.356 201 S HA -0.051 4.419 4.470 -0.000 0.000 0.223 201 S C 2.339 176.815 174.600 -0.207 0.000 1.032 201 S CA 1.246 59.340 58.200 -0.176 0.000 1.005 201 S CB -0.511 62.604 63.200 -0.141 0.000 0.867 201 S HN 0.797 nan 8.310 nan 0.000 0.449 202 A N 0.831 123.573 122.820 -0.130 0.000 1.933 202 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 202 A C 2.278 179.807 177.584 -0.091 0.000 1.175 202 A CA 1.947 53.916 52.037 -0.113 0.000 0.628 202 A CB -0.911 18.043 19.000 -0.076 0.000 0.814 202 A HN 0.475 nan 8.150 nan 0.000 0.444 203 S N -0.136 115.522 115.700 -0.070 0.000 2.371 203 S HA -0.174 4.296 4.470 -0.000 0.000 0.224 203 S C 2.093 176.670 174.600 -0.038 0.000 1.029 203 S CA 1.463 59.640 58.200 -0.039 0.000 0.978 203 S CB -0.518 62.669 63.200 -0.022 0.000 0.833 203 S HN 0.629 nan 8.310 nan 0.000 0.466 204 N N 1.338 119.990 118.700 -0.080 0.000 2.084 204 N HA -0.087 4.653 4.740 -0.000 0.000 0.190 204 N C 1.763 177.251 175.510 -0.037 0.000 1.030 204 N CA 1.457 54.470 53.050 -0.062 0.000 0.849 204 N CB -0.813 37.584 38.487 -0.149 0.000 1.012 204 N HN 0.419 nan 8.380 nan 0.000 0.423 205 L N 1.749 122.846 121.223 -0.209 0.000 2.012 205 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 205 L C 2.307 179.217 176.870 0.067 0.000 1.073 205 L CA 1.916 56.715 54.840 -0.067 0.000 0.748 205 L CB -0.850 41.112 42.059 -0.161 0.000 0.891 205 L HN 0.171 nan 8.230 nan 0.000 0.431 206 K N -1.297 119.112 120.400 0.016 0.000 2.113 206 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 206 K C 1.553 178.186 176.600 0.054 0.000 1.047 206 K CA 1.982 58.289 56.287 0.033 0.000 0.928 206 K CB -0.205 32.305 32.500 0.016 0.000 0.716 206 K HN 0.643 nan 8.250 nan 0.000 0.446 207 T N -2.501 112.091 114.554 0.064 0.000 3.069 207 T HA 0.146 4.496 4.350 -0.000 0.000 0.252 207 T C 0.679 175.431 174.700 0.086 0.000 1.053 207 T CA -0.442 61.696 62.100 0.064 0.000 0.964 207 T CB 0.516 69.414 68.868 0.050 0.000 1.005 207 T HN 0.018 nan 8.240 nan 0.000 0.532 208 S N 1.199 116.981 115.700 0.136 0.000 2.654 208 S HA 0.466 4.936 4.470 -0.000 0.000 0.283 208 S C 1.336 175.992 174.600 0.092 0.000 1.180 208 S CA -0.217 58.071 58.200 0.146 0.000 1.021 208 S CB 1.315 64.704 63.200 0.316 0.000 1.018 208 S HN 0.459 nan 8.310 nan 0.000 0.532 209 S N 2.088 117.810 115.700 0.036 0.000 2.548 209 S HA 0.192 4.662 4.470 -0.000 0.000 0.215 209 S C 0.415 175.012 174.600 -0.006 0.000 0.976 209 S CA -0.242 57.968 58.200 0.017 0.000 0.908 209 S CB -0.190 63.010 63.200 -0.000 0.000 0.781 209 S HN 0.747 nan 8.310 nan 0.000 0.519 210 Q N 2.636 122.403 119.800 -0.055 0.000 2.340 210 Q HA 0.338 4.678 4.340 -0.000 0.000 0.249 210 Q C 0.212 176.224 176.000 0.020 0.000 0.957 210 Q CA -0.223 55.491 55.803 -0.148 0.000 0.882 210 Q CB 1.075 29.473 28.738 -0.566 0.000 1.235 210 Q HN 0.598 nan 8.270 nan 0.000 0.439 211 S N 1.474 117.191 115.700 0.027 0.000 2.614 211 S HA 0.180 4.650 4.470 -0.000 0.000 0.265 211 S C -1.957 172.770 174.600 0.213 0.000 1.303 211 S CA -1.233 57.032 58.200 0.110 0.000 1.000 211 S CB 0.793 64.045 63.200 0.087 0.000 0.935 211 S HN 0.342 nan 8.310 nan 0.000 0.551 212 P HA -0.166 nan 4.420 nan 0.000 0.215 212 P C 1.326 178.657 177.300 0.052 0.000 1.157 212 P CA 1.486 64.650 63.100 0.106 0.000 0.874 212 P CB -0.129 31.528 31.700 -0.072 0.000 0.790 213 H N -0.927 118.196 119.070 0.089 0.000 2.423 213 H HA -0.078 4.478 4.556 -0.000 0.000 0.297 213 H C 1.509 176.864 175.328 0.045 0.000 1.075 213 H CA 1.266 57.349 56.048 0.058 0.000 1.342 213 H CB -0.597 29.181 29.762 0.028 0.000 1.395 213 H HN 0.156 nan 8.280 nan 0.000 0.530 214 D N 0.342 120.812 120.400 0.117 0.000 2.104 214 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 214 D C 2.101 178.369 176.300 -0.054 0.000 0.994 214 D CA 0.844 54.833 54.000 -0.019 0.000 0.830 214 D CB -0.559 40.160 40.800 -0.136 0.000 0.959 214 D HN 0.230 nan 8.370 nan 0.000 0.452 215 F N 0.886 120.845 119.950 0.015 0.000 2.134 215 F HA -0.074 4.453 4.527 -0.000 0.000 0.299 215 F C 2.469 178.274 175.800 0.008 0.000 1.097 215 F CA 0.545 58.547 58.000 0.004 0.000 1.264 215 F CB -0.517 38.476 39.000 -0.012 0.000 1.001 215 F HN -0.068 nan 8.300 nan 0.000 0.479 216 I N -0.116 120.576 120.570 0.203 0.000 2.151 216 I HA -0.346 3.824 4.170 -0.000 0.000 0.243 216 I C 2.101 178.283 176.117 0.108 0.000 1.080 216 I CA 1.479 62.855 61.300 0.127 0.000 1.339 216 I CB -0.527 37.531 38.000 0.097 0.000 1.039 216 I HN 0.076 nan 8.210 nan 0.000 0.409 217 D N 1.023 121.482 120.400 0.099 0.000 2.116 217 D HA -0.208 4.432 4.640 -0.000 0.000 0.193 217 D C 2.253 178.580 176.300 0.045 0.000 0.998 217 D CA 1.790 55.826 54.000 0.061 0.000 0.836 217 D CB -0.284 40.539 40.800 0.038 0.000 0.951 217 D HN 0.398 nan 8.370 nan 0.000 0.449 218 A N 0.461 123.306 122.820 0.041 0.000 1.902 218 A HA -0.148 4.171 4.320 -0.000 0.000 0.217 218 A C 2.375 179.996 177.584 0.061 0.000 1.181 218 A CA 1.132 53.192 52.037 0.038 0.000 0.623 218 A CB -0.678 18.337 19.000 0.026 0.000 0.818 218 A HN 0.246 nan 8.150 nan 0.000 0.443 219 I N -0.636 119.987 120.570 0.087 0.000 2.617 219 I HA -0.129 4.041 4.170 -0.000 0.000 0.256 219 I C 0.418 176.567 176.117 0.055 0.000 1.167 219 I CA 0.110 61.455 61.300 0.076 0.000 1.469 219 I CB -0.232 37.821 38.000 0.088 0.000 1.098 219 I HN 0.163 nan 8.210 nan 0.000 0.436 220 C N 2.857 122.189 119.300 0.054 0.000 2.645 220 C HA 0.176 4.635 4.460 -0.000 0.000 0.451 220 C C 1.073 176.083 174.990 0.033 0.000 1.018 220 C CA -0.783 58.261 59.018 0.043 0.000 1.180 220 C CB -2.251 25.517 27.740 0.046 0.000 1.563 220 C HN 0.287 nan 8.230 nan 0.000 0.551 221 S N 4.388 120.106 115.700 0.029 0.000 2.563 221 S HA 0.062 4.532 4.470 -0.000 0.000 0.294 221 S C -2.126 172.485 174.600 0.019 0.000 1.279 221 S CA -0.330 57.883 58.200 0.022 0.000 1.069 221 S CB -0.100 63.112 63.200 0.020 0.000 0.828 221 S HN 0.506 nan 8.310 nan 0.000 0.497 222 P HA 0.210 nan 4.420 nan 0.000 0.267 222 P C 0.921 178.228 177.300 0.012 0.000 1.209 222 P CA 0.695 63.803 63.100 0.014 0.000 0.763 222 P CB 0.126 31.832 31.700 0.011 0.000 0.816 223 G N 2.176 110.984 108.800 0.012 0.000 2.153 223 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.252 223 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.252 223 G C 0.589 175.496 174.900 0.011 0.000 0.994 223 G CA -0.060 45.046 45.100 0.011 0.000 0.698 223 G HN 0.873 nan 8.290 nan 0.000 0.521 224 G N -1.385 107.423 108.800 0.014 0.000 2.568 224 G HA2 0.625 4.585 3.960 -0.000 0.000 0.293 224 G HA3 0.625 4.585 3.960 -0.000 0.000 0.293 224 G C 1.257 176.166 174.900 0.015 0.000 1.347 224 G CA 0.886 45.995 45.100 0.014 0.000 1.039 224 G HN 1.028 nan 8.290 nan 0.000 0.523 225 T N -3.533 111.030 114.554 0.014 0.000 2.942 225 T HA -0.060 4.290 4.350 -0.000 0.000 0.265 225 T C 2.100 176.811 174.700 0.017 0.000 1.062 225 T CA 2.007 64.115 62.100 0.013 0.000 1.139 225 T CB -0.419 68.456 68.868 0.011 0.000 0.883 225 T HN 0.288 nan 8.240 nan 0.000 0.468 226 T N 1.914 116.481 114.554 0.022 0.000 2.812 226 T HA 0.133 4.483 4.350 -0.000 0.000 0.264 226 T C 1.760 176.479 174.700 0.031 0.000 1.042 226 T CA 0.872 62.989 62.100 0.028 0.000 1.140 226 T CB -0.419 68.469 68.868 0.033 0.000 0.870 226 T HN 0.278 nan 8.240 nan 0.000 0.445 227 I N 1.775 122.363 120.570 0.030 0.000 2.361 227 I HA -0.042 4.128 4.170 -0.000 0.000 0.251 227 I C 2.390 178.522 176.117 0.026 0.000 1.133 227 I CA 0.608 61.926 61.300 0.031 0.000 1.413 227 I CB -0.634 37.383 38.000 0.028 0.000 1.073 227 I HN 0.176 nan 8.210 nan 0.000 0.424 228 A N 0.131 122.964 122.820 0.021 0.000 1.877 228 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 228 A C 2.452 180.047 177.584 0.019 0.000 1.186 228 A CA 1.598 53.646 52.037 0.018 0.000 0.620 228 A CB -1.692 17.316 19.000 0.013 0.000 0.822 228 A HN 0.464 nan 8.150 nan 0.000 0.443 229 G N -0.395 108.417 108.800 0.021 0.000 2.418 229 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.217 229 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.217 229 G C 1.526 176.445 174.900 0.032 0.000 1.158 229 G CA 1.163 46.277 45.100 0.023 0.000 0.771 229 G HN 0.446 nan 8.290 nan 0.000 0.545 230 L N 0.143 121.388 121.223 0.037 0.000 2.046 230 L HA 0.027 4.367 4.340 -0.000 0.000 0.208 230 L C 2.708 179.603 176.870 0.041 0.000 1.077 230 L CA 1.517 56.384 54.840 0.045 0.000 0.747 230 L CB -0.202 41.888 42.059 0.052 0.000 0.896 230 L HN 0.081 nan 8.230 nan 0.000 0.432 231 M N -1.004 118.616 119.600 0.033 0.000 2.296 231 M HA -0.160 4.320 4.480 -0.000 0.000 0.265 231 M C 2.153 178.467 176.300 0.024 0.000 1.064 231 M CA 1.213 56.529 55.300 0.027 0.000 1.109 231 M CB -0.991 31.622 32.600 0.022 0.000 1.396 231 M HN 0.321 nan 8.290 nan 0.000 0.430 232 E N 0.684 120.898 120.200 0.023 0.000 2.106 232 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 232 E C 2.003 178.618 176.600 0.026 0.000 0.984 232 E CA 0.956 57.368 56.400 0.021 0.000 0.806 232 E CB -0.247 29.464 29.700 0.017 0.000 0.750 232 E HN 0.479 nan 8.360 nan 0.000 0.458 233 L N 0.527 121.770 121.223 0.034 0.000 2.046 233 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 233 L C 2.401 179.291 176.870 0.034 0.000 1.077 233 L CA 1.204 56.069 54.840 0.042 0.000 0.747 233 L CB -0.449 41.644 42.059 0.057 0.000 0.896 233 L HN 0.158 nan 8.230 nan 0.000 0.432 234 E N 0.030 120.249 120.200 0.032 0.000 2.031 234 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 234 E C 2.158 178.770 176.600 0.019 0.000 0.994 234 E CA 1.013 57.429 56.400 0.027 0.000 0.800 234 E CB -0.258 29.459 29.700 0.028 0.000 0.752 234 E HN 0.346 nan 8.360 nan 0.000 0.447 235 R N 0.469 120.980 120.500 0.017 0.000 2.096 235 R HA -0.106 4.234 4.340 -0.000 0.000 0.240 235 R C 2.232 178.539 176.300 0.011 0.000 1.139 235 R CA 1.274 57.381 56.100 0.012 0.000 0.952 235 R CB -0.204 30.103 30.300 0.011 0.000 0.854 235 R HN 0.138 nan 8.270 nan 0.000 0.436 236 L N -0.687 120.544 121.223 0.013 0.000 2.592 236 L HA 0.236 4.576 4.340 -0.000 0.000 0.227 236 L C 0.860 177.736 176.870 0.010 0.000 1.127 236 L CA 0.393 55.240 54.840 0.011 0.000 0.884 236 L CB 0.638 42.705 42.059 0.014 0.000 1.065 236 L HN 0.598 nan 8.230 nan 0.000 0.457 237 G N 0.637 109.444 108.800 0.011 0.000 2.204 237 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.244 237 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.244 237 G C 0.682 175.584 174.900 0.004 0.000 1.062 237 G CA 0.375 45.478 45.100 0.005 0.000 0.798 237 G HN 0.272 nan 8.290 nan 0.000 0.496 238 L N 0.132 121.364 121.223 0.014 0.000 2.010 238 L HA -0.119 4.221 4.340 -0.000 0.000 0.219 238 L C 2.793 179.655 176.870 -0.015 0.000 1.077 238 L CA 3.546 58.394 54.840 0.013 0.000 0.773 238 L CB -0.664 41.416 42.059 0.035 0.000 0.892 238 L HN 0.350 nan 8.230 nan 0.000 0.436 239 T N -0.430 114.116 114.554 -0.012 0.000 2.777 239 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 239 T C 1.853 176.535 174.700 -0.030 0.000 1.040 239 T CA 1.212 63.297 62.100 -0.024 0.000 1.141 239 T CB -0.476 68.392 68.868 0.001 0.000 0.868 239 T HN 0.556 nan 8.240 nan 0.000 0.444 240 A N 1.107 123.915 122.820 -0.020 0.000 1.930 240 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 240 A C 2.527 180.088 177.584 -0.038 0.000 1.175 240 A CA 1.880 53.902 52.037 -0.025 0.000 0.627 240 A CB -1.131 17.860 19.000 -0.016 0.000 0.815 240 A HN 0.444 nan 8.150 nan 0.000 0.443 241 T N -0.356 114.174 114.554 -0.039 0.000 2.708 241 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 241 T C 1.900 176.546 174.700 -0.089 0.000 1.037 241 T CA 1.640 63.708 62.100 -0.054 0.000 1.146 241 T CB -0.366 68.480 68.868 -0.037 0.000 0.865 241 T HN 0.163 nan 8.240 nan 0.000 0.435 242 V N 1.202 121.060 119.914 -0.093 0.000 2.343 242 V HA -0.154 3.966 4.120 -0.000 0.000 0.247 242 V C 2.700 178.723 176.094 -0.119 0.000 1.051 242 V CA 1.983 64.206 62.300 -0.129 0.000 1.036 242 V CB -0.803 30.948 31.823 -0.120 0.000 0.654 242 V HN 0.502 nan 8.190 nan 0.000 0.451 243 S N -0.717 114.934 115.700 -0.082 0.000 2.368 243 S HA -0.218 4.252 4.470 -0.000 0.000 0.225 243 S C 2.304 176.865 174.600 -0.066 0.000 1.030 243 S CA 2.066 60.228 58.200 -0.064 0.000 0.999 243 S CB -0.364 62.810 63.200 -0.044 0.000 0.844 243 S HN 0.559 nan 8.310 nan 0.000 0.459 244 S N 0.508 116.167 115.700 -0.068 0.000 2.383 244 S HA 0.048 4.518 4.470 -0.000 0.000 0.227 244 S C 2.055 176.602 174.600 -0.088 0.000 1.026 244 S CA 1.274 59.435 58.200 -0.064 0.000 0.981 244 S CB -0.700 62.468 63.200 -0.054 0.000 0.818 244 S HN 0.691 nan 8.310 nan 0.000 0.472 245 A N 1.744 124.480 122.820 -0.140 0.000 1.933 245 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 245 A C 2.047 179.523 177.584 -0.179 0.000 1.175 245 A CA 1.294 53.199 52.037 -0.221 0.000 0.628 245 A CB -0.592 18.167 19.000 -0.401 0.000 0.814 245 A HN 0.561 nan 8.150 nan 0.000 0.444 246 I N 0.394 120.890 120.570 -0.124 0.000 2.252 246 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 246 I C 1.776 177.882 176.117 -0.019 0.000 1.102 246 I CA 1.504 62.781 61.300 -0.038 0.000 1.385 246 I CB -1.414 36.567 38.000 -0.032 0.000 1.064 246 I HN 0.271 nan 8.210 nan 0.000 0.414 247 D N 1.040 121.421 120.400 -0.032 0.000 2.097 247 D HA -0.165 4.475 4.640 -0.000 0.000 0.195 247 D C 2.174 178.467 176.300 -0.012 0.000 0.989 247 D CA 1.049 55.038 54.000 -0.018 0.000 0.827 247 D CB -0.084 40.703 40.800 -0.022 0.000 0.966 247 D HN 0.137 nan 8.370 nan 0.000 0.456 248 K N 0.257 120.643 120.400 -0.023 0.000 2.103 248 K HA -0.058 4.262 4.320 -0.000 0.000 0.207 248 K C 2.152 178.759 176.600 0.012 0.000 1.048 248 K CA 0.885 57.165 56.287 -0.012 0.000 0.930 248 K CB -0.857 31.627 32.500 -0.027 0.000 0.716 248 K HN 0.186 nan 8.250 nan 0.000 0.444 249 T N 1.994 116.564 114.554 0.027 0.000 2.684 249 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 249 T C 2.099 176.829 174.700 0.049 0.000 1.036 249 T CA 1.222 63.365 62.100 0.071 0.000 1.148 249 T CB -0.159 68.791 68.868 0.136 0.000 0.863 249 T HN 0.138 nan 8.240 nan 0.000 0.436 250 I N 1.237 121.828 120.570 0.035 0.000 2.233 250 I HA -0.142 4.028 4.170 -0.000 0.000 0.243 250 I C 2.316 178.448 176.117 0.025 0.000 1.093 250 I CA 1.114 62.432 61.300 0.031 0.000 1.380 250 I CB -0.453 37.561 38.000 0.023 0.000 1.067 250 I HN 0.106 nan 8.210 nan 0.000 0.413 251 D N 1.064 121.474 120.400 0.017 0.000 2.172 251 D HA -0.252 4.387 4.640 -0.000 0.000 0.196 251 D C 2.021 178.331 176.300 0.016 0.000 0.999 251 D CA 1.437 55.446 54.000 0.014 0.000 0.856 251 D CB -0.224 40.581 40.800 0.008 0.000 0.934 251 D HN 0.161 nan 8.370 nan 0.000 0.453 252 K N 0.843 121.256 120.400 0.021 0.000 2.031 252 K HA 0.042 4.362 4.320 -0.000 0.000 0.205 252 K C 1.893 178.505 176.600 0.020 0.000 1.049 252 K CA 1.350 57.650 56.287 0.021 0.000 0.939 252 K CB -0.529 31.988 32.500 0.028 0.000 0.717 252 K HN 0.010 nan 8.250 nan 0.000 0.438 253 A N 1.116 123.952 122.820 0.026 0.000 1.917 253 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 253 A C 1.997 179.593 177.584 0.019 0.000 1.182 253 A CA 2.194 54.247 52.037 0.026 0.000 0.633 253 A CB -0.568 18.458 19.000 0.043 0.000 0.819 253 A HN 0.395 nan 8.150 nan 0.000 0.448 254 K N 0.026 120.438 120.400 0.020 0.000 2.032 254 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 254 K C 2.457 179.063 176.600 0.009 0.000 1.048 254 K CA 1.823 58.119 56.287 0.014 0.000 0.927 254 K CB -0.265 32.244 32.500 0.015 0.000 0.712 254 K HN 0.684 nan 8.250 nan 0.000 0.441 255 S N 0.808 116.513 115.700 0.009 0.000 2.428 255 S HA -0.036 4.434 4.470 -0.000 0.000 0.230 255 S C 1.178 175.782 174.600 0.007 0.000 1.014 255 S CA 0.193 58.398 58.200 0.009 0.000 0.957 255 S CB -0.430 62.776 63.200 0.010 0.000 0.784 255 S HN 0.084 nan 8.310 nan 0.000 0.499 256 L N 0.000 121.224 121.223 0.002 0.000 2.949 256 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 256 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 256 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 256 L HN 0.000 nan 8.230 nan 0.000 0.502