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 1kgz_1_B DATA FIRST_RESID 12 DATA SEQUENCE THQPILEKLF KSQSMTQEES HQLFAAIVRG ELEDSQLAAA LISMKMRGER DATA SEQUENCE PEEIAGAASA LLADAQPFPR PDYDFADIVG TGGDGTNSIN ISTASAFVAA DATA SEQUENCE SCGAKVAKHG NRSVXXXLAG SCDLLQAFGI RLDMSAEDSR QALDDLNVCF DATA SEQUENCE LFAPQYHTGF RHAMPVRQQL KTRTIFNVLG PLINPARPPK ALIGVYSPEL DATA SEQUENCE VLPIAQALKV LGYKNAAVVH GGGMDEVAIH TPTQVAELNN GEIESYQLSP DATA SEQUENCE QDFGLQSYSL NALQGGTPEE NRDILARLLQ GKGDAAHARQ VAANVALLLK DATA SEQUENCE LFGQDNLRHN AQLALETIRS GTAFERVTAL AAR 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.455 174.700 -0.408 0.000 1.109 12 T CA 0.000 61.894 62.100 -0.344 0.000 1.349 12 T CB 0.000 68.780 68.868 -0.147 0.000 0.612 13 H N 3.352 122.409 119.070 -0.021 0.000 2.524 13 H HA 0.200 4.755 4.556 -0.001 0.000 0.299 13 H C 1.468 176.765 175.328 -0.052 0.000 1.074 13 H CA -0.156 55.873 56.048 -0.033 0.000 1.115 13 H CB 0.840 30.580 29.762 -0.036 0.000 1.522 13 H HN 0.462 nan 8.280 nan 0.000 0.543 14 Q N 1.835 121.640 119.800 0.008 0.000 2.135 14 Q HA -0.062 4.277 4.340 -0.001 0.000 0.204 14 Q C -0.836 175.145 176.000 -0.033 0.000 0.981 14 Q CA 1.390 57.188 55.803 -0.009 0.000 0.856 14 Q CB -0.668 28.066 28.738 -0.006 0.000 0.902 14 Q HN 0.320 nan 8.270 nan 0.000 0.425 15 P HA -0.102 nan 4.420 nan 0.000 0.218 15 P C 0.758 178.026 177.300 -0.054 0.000 1.149 15 P CA 1.198 64.281 63.100 -0.027 0.000 0.817 15 P CB -0.034 31.661 31.700 -0.009 0.000 0.785 16 I N -1.678 118.866 120.570 -0.044 0.000 2.406 16 I HA -0.149 4.020 4.170 -0.001 0.000 0.249 16 I C 2.127 178.124 176.117 -0.199 0.000 1.122 16 I CA 1.048 62.302 61.300 -0.077 0.000 1.431 16 I CB -0.551 37.430 38.000 -0.031 0.000 1.087 16 I HN -0.105 nan 8.210 nan 0.000 0.424 17 L N 0.337 121.400 121.223 -0.266 0.000 2.141 17 L HA -0.134 4.205 4.340 -0.001 0.000 0.209 17 L C 2.488 178.767 176.870 -0.985 0.000 1.094 17 L CA 0.995 55.463 54.840 -0.620 0.000 0.763 17 L CB -0.547 41.252 42.059 -0.433 0.000 0.908 17 L HN 0.242 nan 8.230 nan 0.000 0.437 18 E N 0.305 120.243 120.200 -0.437 0.000 2.208 18 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 18 E C 1.981 178.481 176.600 -0.167 0.000 0.988 18 E CA 0.756 57.021 56.400 -0.225 0.000 0.828 18 E CB 0.038 29.710 29.700 -0.047 0.000 0.763 18 E HN 0.425 nan 8.360 nan 0.000 0.478 19 K N 0.818 121.110 120.400 -0.179 0.000 2.116 19 K HA -0.004 4.315 4.320 -0.001 0.000 0.203 19 K C 2.229 178.768 176.600 -0.102 0.000 1.052 19 K CA 0.344 56.573 56.287 -0.097 0.000 0.952 19 K CB 0.059 32.515 32.500 -0.074 0.000 0.729 19 K HN 0.033 nan 8.250 nan 0.000 0.446 20 L N 0.315 121.406 121.223 -0.219 0.000 2.056 20 L HA -0.124 4.215 4.340 -0.001 0.000 0.207 20 L C 1.801 178.696 176.870 0.042 0.000 1.078 20 L CA 0.852 55.609 54.840 -0.137 0.000 0.749 20 L CB -0.292 41.631 42.059 -0.227 0.000 0.901 20 L HN 0.150 nan 8.230 nan 0.000 0.433 21 F N 0.096 120.054 119.950 0.015 0.000 2.771 21 F HA -0.070 4.457 4.527 -0.000 0.000 0.299 21 F C 1.779 177.585 175.800 0.011 0.000 1.177 21 F CA 0.560 58.567 58.000 0.012 0.000 1.450 21 F CB -0.797 38.209 39.000 0.010 0.000 1.114 21 F HN 0.023 nan 8.300 nan 0.000 0.587 22 K N -0.638 119.853 120.400 0.152 0.000 2.440 22 K HA 0.208 4.527 4.320 -0.001 0.000 0.206 22 K C 0.605 177.244 176.600 0.065 0.000 1.025 22 K CA 0.197 56.540 56.287 0.092 0.000 1.135 22 K CB 0.238 32.773 32.500 0.058 0.000 0.856 22 K HN -0.043 nan 8.250 nan 0.000 0.502 23 S N 1.229 116.974 115.700 0.075 0.000 3.586 23 S HA -0.175 4.295 4.470 -0.001 0.000 0.309 23 S C -0.115 174.504 174.600 0.032 0.000 1.195 23 S CA 0.821 59.053 58.200 0.053 0.000 0.895 23 S CB -1.140 62.086 63.200 0.044 0.000 0.983 23 S HN 0.496 nan 8.310 nan 0.000 0.563 24 Q N 1.109 120.922 119.800 0.023 0.000 2.245 24 Q HA 0.513 4.853 4.340 -0.001 0.000 0.256 24 Q C 0.304 176.306 176.000 0.003 0.000 0.942 24 Q CA -0.272 55.536 55.803 0.009 0.000 0.896 24 Q CB 1.539 30.278 28.738 0.002 0.000 1.272 24 Q HN 0.561 nan 8.270 nan 0.000 0.442 25 S N 2.105 117.806 115.700 0.001 0.000 2.586 25 S HA 0.495 4.965 4.470 -0.001 0.000 0.274 25 S C 0.123 174.720 174.600 -0.004 0.000 1.281 25 S CA -0.711 57.488 58.200 -0.001 0.000 1.035 25 S CB 0.811 64.010 63.200 -0.003 0.000 0.962 25 S HN 0.494 nan 8.310 nan 0.000 0.512 26 M N 2.594 122.193 119.600 -0.002 0.000 2.283 26 M HA 0.314 4.793 4.480 -0.001 0.000 0.314 26 M C 0.928 177.228 176.300 0.002 0.000 1.153 26 M CA -0.655 54.646 55.300 0.001 0.000 1.084 26 M CB 1.055 33.662 32.600 0.013 0.000 1.468 26 M HN 0.931 nan 8.290 nan 0.000 0.474 27 T N -2.238 112.319 114.554 0.005 0.000 2.788 27 T HA 0.112 4.461 4.350 -0.001 0.000 0.280 27 T C 0.745 175.452 174.700 0.012 0.000 0.984 27 T CA -0.665 61.438 62.100 0.005 0.000 0.972 27 T CB 1.085 69.956 68.868 0.005 0.000 1.039 27 T HN 0.806 nan 8.240 nan 0.000 0.530 28 Q N -0.245 119.562 119.800 0.011 0.000 2.170 28 Q HA -0.192 4.147 4.340 -0.001 0.000 0.203 28 Q C 2.093 178.130 176.000 0.062 0.000 0.976 28 Q CA 1.813 57.630 55.803 0.023 0.000 0.858 28 Q CB -0.110 28.639 28.738 0.019 0.000 0.907 28 Q HN 0.912 nan 8.270 nan 0.000 0.433 29 E N 0.217 120.442 120.200 0.041 0.000 2.028 29 E HA -0.221 4.128 4.350 -0.001 0.000 0.191 29 E C 1.724 178.362 176.600 0.062 0.000 0.988 29 E CA 1.336 57.758 56.400 0.036 0.000 0.799 29 E CB 0.057 29.757 29.700 0.001 0.000 0.755 29 E HN 0.426 nan 8.360 nan 0.000 0.447 30 E N 0.116 120.342 120.200 0.044 0.000 2.058 30 E HA -0.194 4.155 4.350 -0.001 0.000 0.194 30 E C 2.155 178.794 176.600 0.066 0.000 0.997 30 E CA 1.255 57.680 56.400 0.042 0.000 0.801 30 E CB -0.167 29.546 29.700 0.023 0.000 0.746 30 E HN 0.103 nan 8.360 nan 0.000 0.450 31 S N -0.047 115.700 115.700 0.077 0.000 2.370 31 S HA -0.251 4.218 4.470 -0.001 0.000 0.226 31 S C 2.030 176.731 174.600 0.168 0.000 1.033 31 S CA 1.346 59.613 58.200 0.112 0.000 1.011 31 S CB -0.285 62.928 63.200 0.021 0.000 0.852 31 S HN 0.392 nan 8.310 nan 0.000 0.457 32 H N 1.174 120.264 119.070 0.035 0.000 2.353 32 H HA -0.034 4.522 4.556 -0.001 0.000 0.300 32 H C 2.172 177.528 175.328 0.045 0.000 1.090 32 H CA 2.171 58.244 56.048 0.041 0.000 1.327 32 H CB -0.455 29.317 29.762 0.018 0.000 1.383 32 H HN 0.598 nan 8.280 nan 0.000 0.508 33 Q N -0.011 119.920 119.800 0.218 0.000 2.020 33 Q HA -0.119 4.221 4.340 -0.001 0.000 0.202 33 Q C 2.569 178.475 176.000 -0.156 0.000 0.982 33 Q CA 1.030 56.871 55.803 0.063 0.000 0.838 33 Q CB -0.052 28.698 28.738 0.021 0.000 0.899 33 Q HN 0.318 nan 8.270 nan 0.000 0.423 34 L N 0.161 121.289 121.223 -0.159 0.000 2.012 34 L HA -0.169 4.170 4.340 -0.001 0.000 0.210 34 L C 1.938 178.668 176.870 -0.235 0.000 1.073 34 L CA 1.918 56.584 54.840 -0.290 0.000 0.748 34 L CB -0.538 41.436 42.059 -0.142 0.000 0.891 34 L HN 0.204 nan 8.230 nan 0.000 0.431 35 F N 0.194 120.072 119.950 -0.120 0.000 2.558 35 F HA 0.034 4.561 4.527 -0.001 0.000 0.298 35 F C 2.483 178.261 175.800 -0.037 0.000 1.119 35 F CA 0.814 58.767 58.000 -0.078 0.000 1.451 35 F CB -0.564 38.364 39.000 -0.119 0.000 1.091 35 F HN 0.162 nan 8.300 nan 0.000 0.563 36 A N -0.506 122.375 122.820 0.102 0.000 2.119 36 A HA 0.183 4.503 4.320 -0.001 0.000 0.217 36 A C 2.250 179.881 177.584 0.078 0.000 1.153 36 A CA 1.303 53.407 52.037 0.112 0.000 0.692 36 A CB -0.757 18.358 19.000 0.193 0.000 0.799 36 A HN 0.259 nan 8.150 nan 0.000 0.458 37 A N -0.327 122.488 122.820 -0.009 0.000 1.956 37 A HA 0.233 4.552 4.320 -0.001 0.000 0.212 37 A C 1.940 179.529 177.584 0.007 0.000 1.188 37 A CA 0.720 52.765 52.037 0.014 0.000 0.675 37 A CB -0.336 18.635 19.000 -0.048 0.000 0.845 37 A HN 0.387 nan 8.150 nan 0.000 0.455 38 I N 0.882 121.417 120.570 -0.058 0.000 2.226 38 I HA -0.216 3.953 4.170 -0.001 0.000 0.245 38 I C 2.301 178.470 176.117 0.086 0.000 1.100 38 I CA 1.643 62.916 61.300 -0.044 0.000 1.374 38 I CB -0.175 37.712 38.000 -0.188 0.000 1.057 38 I HN 0.299 nan 8.210 nan 0.000 0.413 39 V N -1.402 118.601 119.914 0.149 0.000 3.141 39 V HA -0.101 4.019 4.120 -0.001 0.000 0.265 39 V C 1.702 177.987 176.094 0.319 0.000 1.126 39 V CA 1.147 63.582 62.300 0.226 0.000 1.141 39 V CB -0.942 31.017 31.823 0.228 0.000 0.743 39 V HN 0.357 nan 8.190 nan 0.000 0.492 40 R N 1.069 121.696 120.500 0.212 0.000 2.586 40 R HA 0.404 4.744 4.340 -0.001 0.000 0.306 40 R C 1.439 177.720 176.300 -0.031 0.000 1.079 40 R CA 0.368 56.567 56.100 0.165 0.000 1.083 40 R CB 0.216 30.579 30.300 0.105 0.000 1.306 40 R HN 0.602 nan 8.270 nan 0.000 0.567 41 G N 1.828 110.551 108.800 -0.129 0.000 2.379 41 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.297 41 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.297 41 G C 0.451 175.240 174.900 -0.184 0.000 1.004 41 G CA 0.607 45.465 45.100 -0.403 0.000 0.921 41 G HN 0.520 nan 8.290 nan 0.000 0.511 42 E N -1.542 118.618 120.200 -0.067 0.000 2.442 42 E HA 0.204 4.554 4.350 -0.001 0.000 0.195 42 E C 0.624 177.219 176.600 -0.009 0.000 1.030 42 E CA -0.028 56.358 56.400 -0.023 0.000 0.869 42 E CB 0.372 30.093 29.700 0.035 0.000 0.857 42 E HN 0.438 nan 8.360 nan 0.000 0.505 43 L N 1.788 122.999 121.223 -0.019 0.000 2.325 43 L HA 0.159 4.499 4.340 -0.001 0.000 0.278 43 L C 0.406 177.264 176.870 -0.020 0.000 1.023 43 L CA -0.459 54.376 54.840 -0.009 0.000 0.811 43 L CB 1.296 43.346 42.059 -0.015 0.000 1.249 43 L HN -0.159 nan 8.230 nan 0.000 0.431 44 E N 1.226 121.422 120.200 -0.007 0.000 2.408 44 E HA -0.026 4.323 4.350 -0.001 0.000 0.259 44 E C 0.253 176.849 176.600 -0.007 0.000 1.110 44 E CA -0.090 56.304 56.400 -0.009 0.000 0.929 44 E CB 0.650 30.350 29.700 0.001 0.000 0.971 44 E HN 0.483 nan 8.360 nan 0.000 0.438 45 D N 0.817 121.211 120.400 -0.011 0.000 2.116 45 D HA -0.185 4.454 4.640 -0.001 0.000 0.193 45 D C 1.871 178.172 176.300 0.002 0.000 0.998 45 D CA 2.134 56.129 54.000 -0.009 0.000 0.836 45 D CB -0.227 40.566 40.800 -0.011 0.000 0.951 45 D HN 0.467 nan 8.370 nan 0.000 0.449 46 S N 0.359 116.062 115.700 0.005 0.000 2.370 46 S HA -0.257 4.212 4.470 -0.001 0.000 0.226 46 S C 1.879 176.500 174.600 0.036 0.000 1.033 46 S CA 1.137 59.344 58.200 0.011 0.000 1.011 46 S CB -0.619 62.585 63.200 0.007 0.000 0.852 46 S HN 0.393 nan 8.310 nan 0.000 0.457 47 Q N 0.551 120.379 119.800 0.047 0.000 2.083 47 Q HA 0.081 4.420 4.340 -0.001 0.000 0.198 47 Q C 2.301 178.340 176.000 0.064 0.000 0.969 47 Q CA 1.133 56.985 55.803 0.082 0.000 0.838 47 Q CB -0.464 28.311 28.738 0.062 0.000 0.900 47 Q HN 0.500 nan 8.270 nan 0.000 0.436 48 L N 1.147 122.384 121.223 0.023 0.000 2.027 48 L HA -0.071 4.268 4.340 -0.001 0.000 0.206 48 L C 2.250 179.142 176.870 0.038 0.000 1.074 48 L CA 2.077 56.919 54.840 0.003 0.000 0.745 48 L CB -0.866 41.186 42.059 -0.011 0.000 0.898 48 L HN 0.140 nan 8.230 nan 0.000 0.433 49 A N -0.450 122.394 122.820 0.040 0.000 1.933 49 A HA -0.090 4.230 4.320 -0.001 0.000 0.218 49 A C 2.442 180.068 177.584 0.070 0.000 1.175 49 A CA 1.823 53.888 52.037 0.046 0.000 0.628 49 A CB -1.161 17.853 19.000 0.023 0.000 0.814 49 A HN 0.591 nan 8.150 nan 0.000 0.444 50 A N -0.181 122.693 122.820 0.092 0.000 1.898 50 A HA 0.193 4.512 4.320 -0.001 0.000 0.216 50 A C 2.502 180.256 177.584 0.283 0.000 1.181 50 A CA 1.991 54.119 52.037 0.152 0.000 0.620 50 A CB -0.982 18.135 19.000 0.195 0.000 0.819 50 A HN 1.020 nan 8.150 nan 0.000 0.442 51 A N -0.149 122.794 122.820 0.205 0.000 1.877 51 A HA -0.040 4.280 4.320 -0.001 0.000 0.216 51 A C 2.175 179.827 177.584 0.114 0.000 1.186 51 A CA 1.521 53.632 52.037 0.123 0.000 0.620 51 A CB -0.621 18.370 19.000 -0.016 0.000 0.822 51 A HN 0.470 nan 8.150 nan 0.000 0.443 52 L N -0.357 120.929 121.223 0.105 0.000 2.056 52 L HA -0.152 4.187 4.340 -0.001 0.000 0.207 52 L C 2.380 179.318 176.870 0.114 0.000 1.078 52 L CA 0.716 55.631 54.840 0.125 0.000 0.749 52 L CB -0.500 41.649 42.059 0.150 0.000 0.901 52 L HN 0.304 nan 8.230 nan 0.000 0.433 53 I N 0.050 120.682 120.570 0.103 0.000 2.252 53 I HA -0.210 3.960 4.170 -0.001 0.000 0.245 53 I C 2.837 179.011 176.117 0.094 0.000 1.102 53 I CA 1.728 63.078 61.300 0.082 0.000 1.385 53 I CB -1.256 36.776 38.000 0.054 0.000 1.064 53 I HN 0.340 nan 8.210 nan 0.000 0.414 54 S N 0.627 116.411 115.700 0.140 0.000 2.399 54 S HA -0.140 4.329 4.470 -0.001 0.000 0.231 54 S C 1.966 176.634 174.600 0.114 0.000 1.022 54 S CA 1.024 59.322 58.200 0.163 0.000 0.983 54 S CB -0.472 62.914 63.200 0.309 0.000 0.803 54 S HN 0.395 nan 8.310 nan 0.000 0.480 55 M N 1.104 120.765 119.600 0.102 0.000 2.334 55 M HA 0.102 4.581 4.480 -0.001 0.000 0.266 55 M C 2.455 178.791 176.300 0.061 0.000 1.082 55 M CA 1.060 56.405 55.300 0.075 0.000 1.141 55 M CB -0.248 32.402 32.600 0.083 0.000 1.380 55 M HN 0.348 nan 8.290 nan 0.000 0.440 56 K N 1.315 121.757 120.400 0.070 0.000 1.991 56 K HA -0.154 4.165 4.320 -0.001 0.000 0.212 56 K C 1.880 178.510 176.600 0.050 0.000 1.049 56 K CA 1.685 58.010 56.287 0.062 0.000 0.932 56 K CB -0.089 32.452 32.500 0.068 0.000 0.717 56 K HN 0.223 nan 8.250 nan 0.000 0.441 57 M N 0.265 119.896 119.600 0.051 0.000 2.149 57 M HA -0.200 4.279 4.480 -0.001 0.000 0.261 57 M C 2.498 178.819 176.300 0.036 0.000 1.064 57 M CA 1.819 57.144 55.300 0.041 0.000 1.102 57 M CB -0.290 32.336 32.600 0.042 0.000 1.369 57 M HN 0.226 nan 8.290 nan 0.000 0.408 58 R N 0.490 121.014 120.500 0.040 0.000 2.075 58 R HA 0.070 4.409 4.340 -0.001 0.000 0.226 58 R C 0.113 176.425 176.300 0.020 0.000 1.114 58 R CA 1.274 57.392 56.100 0.031 0.000 0.972 58 R CB 0.216 30.538 30.300 0.036 0.000 0.869 58 R HN 0.394 nan 8.270 nan 0.000 0.437 59 G N 1.508 110.320 108.800 0.020 0.000 3.435 59 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.683 59 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.683 59 G C -1.573 173.326 174.900 -0.001 0.000 1.189 59 G CA -0.684 44.420 45.100 0.007 0.000 1.069 59 G HN 0.286 nan 8.290 nan 0.000 0.508 60 E N 1.765 121.960 120.200 -0.008 0.000 2.344 60 E HA 0.441 4.790 4.350 -0.001 0.000 0.270 60 E C 1.043 177.620 176.600 -0.040 0.000 1.021 60 E CA 0.092 56.477 56.400 -0.025 0.000 0.887 60 E CB 0.767 30.443 29.700 -0.041 0.000 0.997 60 E HN 0.576 nan 8.360 nan 0.000 0.429 61 R N 3.940 124.416 120.500 -0.040 0.000 2.532 61 R HA 0.173 4.512 4.340 -0.001 0.000 0.272 61 R C -1.547 174.718 176.300 -0.059 0.000 1.032 61 R CA -1.766 54.308 56.100 -0.043 0.000 1.089 61 R CB 0.321 30.602 30.300 -0.031 0.000 1.098 61 R HN 0.378 nan 8.270 nan 0.000 0.526 62 P HA -0.287 nan 4.420 nan 0.000 0.216 62 P C 0.778 178.041 177.300 -0.062 0.000 1.157 62 P CA 1.491 64.553 63.100 -0.063 0.000 0.880 62 P CB 0.138 31.808 31.700 -0.052 0.000 0.791 63 E N 0.310 120.481 120.200 -0.048 0.000 2.153 63 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 63 E C 1.600 178.168 176.600 -0.054 0.000 0.988 63 E CA 1.345 57.721 56.400 -0.040 0.000 0.811 63 E CB -0.908 28.778 29.700 -0.025 0.000 0.746 63 E HN 0.403 nan 8.360 nan 0.000 0.466 64 E N 0.750 120.909 120.200 -0.069 0.000 2.112 64 E HA 0.003 4.352 4.350 -0.001 0.000 0.190 64 E C 2.332 178.820 176.600 -0.186 0.000 0.979 64 E CA 0.642 56.983 56.400 -0.097 0.000 0.814 64 E CB -0.079 29.577 29.700 -0.074 0.000 0.762 64 E HN 0.292 nan 8.360 nan 0.000 0.460 65 I N 1.355 121.823 120.570 -0.171 0.000 2.252 65 I HA -0.247 3.922 4.170 -0.001 0.000 0.245 65 I C 2.562 178.555 176.117 -0.207 0.000 1.102 65 I CA 0.910 62.079 61.300 -0.218 0.000 1.385 65 I CB -0.296 37.610 38.000 -0.157 0.000 1.064 65 I HN 0.072 nan 8.210 nan 0.000 0.414 66 A N 1.076 123.817 122.820 -0.133 0.000 1.873 66 A HA -0.101 4.218 4.320 -0.001 0.000 0.215 66 A C 2.465 179.987 177.584 -0.104 0.000 1.186 66 A CA 1.831 53.813 52.037 -0.091 0.000 0.616 66 A CB -1.486 17.488 19.000 -0.043 0.000 0.823 66 A HN 0.437 nan 8.150 nan 0.000 0.442 67 G N -0.303 108.440 108.800 -0.094 0.000 2.491 67 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.218 67 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.218 67 G C 1.792 176.561 174.900 -0.218 0.000 1.180 67 G CA 1.847 46.910 45.100 -0.062 0.000 0.774 67 G HN 0.860 nan 8.290 nan 0.000 0.562 68 A N 1.093 123.690 122.820 -0.372 0.000 1.908 68 A HA 0.215 4.534 4.320 -0.001 0.000 0.218 68 A C 2.841 180.197 177.584 -0.380 0.000 1.181 68 A CA 2.528 54.184 52.037 -0.636 0.000 0.627 68 A CB -0.856 17.323 19.000 -1.369 0.000 0.818 68 A HN 0.896 nan 8.150 nan 0.000 0.445 69 A N -0.700 121.952 122.820 -0.279 0.000 1.898 69 A HA -0.042 4.278 4.320 -0.001 0.000 0.216 69 A C 2.428 179.946 177.584 -0.109 0.000 1.181 69 A CA 1.971 53.921 52.037 -0.146 0.000 0.620 69 A CB -0.883 18.054 19.000 -0.104 0.000 0.819 69 A HN 0.453 nan 8.150 nan 0.000 0.442 70 S N 0.046 115.661 115.700 -0.140 0.000 2.370 70 S HA -0.112 4.358 4.470 -0.001 0.000 0.226 70 S C 2.285 176.731 174.600 -0.257 0.000 1.033 70 S CA 1.283 59.414 58.200 -0.116 0.000 1.011 70 S CB -0.495 62.699 63.200 -0.011 0.000 0.852 70 S HN 0.804 nan 8.310 nan 0.000 0.457 71 A N 1.438 123.934 122.820 -0.540 0.000 1.858 71 A HA -0.033 4.287 4.320 -0.001 0.000 0.216 71 A C 2.155 179.703 177.584 -0.061 0.000 1.190 71 A CA 1.281 53.034 52.037 -0.472 0.000 0.617 71 A CB -0.842 17.961 19.000 -0.328 0.000 0.827 71 A HN 0.439 nan 8.150 nan 0.000 0.443 72 L N -0.704 120.537 121.223 0.030 0.000 2.042 72 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 72 L C 2.543 179.544 176.870 0.218 0.000 1.076 72 L CA 1.089 56.048 54.840 0.200 0.000 0.749 72 L CB -0.378 41.829 42.059 0.247 0.000 0.893 72 L HN 0.388 nan 8.230 nan 0.000 0.432 73 L N -0.951 120.348 121.223 0.127 0.000 2.201 73 L HA -0.179 4.160 4.340 -0.001 0.000 0.212 73 L C 2.752 179.664 176.870 0.071 0.000 1.105 73 L CA 0.814 55.717 54.840 0.106 0.000 0.775 73 L CB -0.554 41.536 42.059 0.052 0.000 0.913 73 L HN 0.260 nan 8.230 nan 0.000 0.440 74 A N -0.252 122.613 122.820 0.075 0.000 1.902 74 A HA -0.217 4.103 4.320 -0.001 0.000 0.217 74 A C 1.728 179.360 177.584 0.081 0.000 1.181 74 A CA 1.945 54.037 52.037 0.092 0.000 0.623 74 A CB -0.352 18.732 19.000 0.140 0.000 0.818 74 A HN 0.324 nan 8.150 nan 0.000 0.443 75 D N -0.277 120.177 120.400 0.090 0.000 2.340 75 D HA 0.328 4.967 4.640 -0.001 0.000 0.220 75 D C 0.747 177.064 176.300 0.028 0.000 1.039 75 D CA 0.684 54.731 54.000 0.078 0.000 0.866 75 D CB -0.150 40.717 40.800 0.112 0.000 0.913 75 D HN 0.436 nan 8.370 nan 0.000 0.523 76 A N 1.028 123.834 122.820 -0.022 0.000 2.498 76 A HA 0.078 4.397 4.320 -0.001 0.000 0.239 76 A C 0.807 178.359 177.584 -0.054 0.000 1.068 76 A CA -0.264 51.661 52.037 -0.188 0.000 0.766 76 A CB 0.346 19.157 19.000 -0.315 0.000 1.003 76 A HN -0.059 nan 8.150 nan 0.000 0.497 77 Q N 1.656 121.440 119.800 -0.027 0.000 2.428 77 Q HA 0.168 4.507 4.340 -0.001 0.000 0.276 77 Q C -1.910 174.181 176.000 0.152 0.000 1.059 77 Q CA -0.973 54.853 55.803 0.038 0.000 0.923 77 Q CB -0.118 28.588 28.738 -0.053 0.000 1.283 77 Q HN 0.627 nan 8.270 nan 0.000 0.447 78 P HA 0.257 nan 4.420 nan 0.000 0.274 78 P C -1.008 176.463 177.300 0.285 0.000 1.246 78 P CA -0.147 63.043 63.100 0.150 0.000 0.795 78 P CB 0.551 32.292 31.700 0.067 0.000 1.006 79 F N 1.481 121.476 119.950 0.075 0.000 2.651 79 F HA 0.322 4.848 4.527 -0.001 0.000 0.329 79 F C -2.495 173.304 175.800 -0.002 0.000 1.186 79 F CA -2.089 55.951 58.000 0.067 0.000 1.046 79 F CB 1.803 40.812 39.000 0.015 0.000 1.296 79 F HN 0.135 nan 8.300 nan 0.000 0.497 80 P HA 0.080 nan 4.420 nan 0.000 0.267 80 P C -0.712 176.397 177.300 -0.319 0.000 1.328 80 P CA -0.107 62.751 63.100 -0.403 0.000 0.990 80 P CB 0.499 31.955 31.700 -0.408 0.000 1.168 81 R N 6.041 126.527 120.500 -0.024 0.000 2.351 81 R HA 0.175 4.515 4.340 -0.001 0.000 0.318 81 R C -1.621 174.611 176.300 -0.114 0.000 1.055 81 R CA -1.307 54.828 56.100 0.058 0.000 0.968 81 R CB 0.197 30.575 30.300 0.131 0.000 0.974 81 R HN 0.368 nan 8.270 nan 0.000 0.439 82 P HA 0.027 nan 4.420 nan 0.000 0.273 82 P C -0.689 176.401 177.300 -0.350 0.000 1.250 82 P CA -0.202 62.588 63.100 -0.517 0.000 0.793 82 P CB 0.818 31.809 31.700 -1.182 0.000 1.011 83 D N -1.186 119.029 120.400 -0.309 0.000 2.366 83 D HA 0.019 4.658 4.640 -0.001 0.000 0.205 83 D C 0.814 177.122 176.300 0.014 0.000 1.022 83 D CA 0.634 54.582 54.000 -0.087 0.000 0.868 83 D CB -0.173 40.616 40.800 -0.020 0.000 0.953 83 D HN 0.447 nan 8.370 nan 0.000 0.514 84 Y N 1.322 121.704 120.300 0.136 0.000 2.260 84 Y HA 0.408 4.957 4.550 -0.001 0.000 0.339 84 Y C 0.056 176.129 175.900 0.287 0.000 1.317 84 Y CA -1.354 56.845 58.100 0.164 0.000 1.514 84 Y CB -0.263 38.273 38.460 0.127 0.000 1.382 84 Y HN -0.372 nan 8.280 nan 0.000 0.581 85 D N 1.092 121.840 120.400 0.579 0.000 2.350 85 D HA 0.423 5.062 4.640 -0.001 0.000 0.249 85 D C -0.869 175.876 176.300 0.741 0.000 1.119 85 D CA 0.388 54.678 54.000 0.482 0.000 0.886 85 D CB 0.302 41.290 40.800 0.313 0.000 1.195 85 D HN 0.560 nan 8.370 nan 0.000 0.437 86 F N -0.234 119.912 119.950 0.326 0.000 2.713 86 F HA 0.824 5.350 4.527 -0.001 0.000 0.311 86 F C -1.453 174.474 175.800 0.213 0.000 1.141 86 F CA -1.186 57.029 58.000 0.358 0.000 0.939 86 F CB 0.945 40.142 39.000 0.330 0.000 1.325 86 F HN 0.392 nan 8.300 nan 0.000 0.453 87 A N 0.754 123.716 122.820 0.237 0.000 2.567 87 A HA 0.709 5.029 4.320 -0.001 0.000 0.289 87 A C -2.127 175.533 177.584 0.127 0.000 1.177 87 A CA -0.539 51.514 52.037 0.027 0.000 0.694 87 A CB 1.717 20.775 19.000 0.097 0.000 1.292 87 A HN 0.871 nan 8.150 nan 0.000 0.425 88 D N -0.523 119.918 120.400 0.068 0.000 2.374 88 D HA 0.669 5.308 4.640 -0.001 0.000 0.239 88 D C -1.313 175.035 176.300 0.080 0.000 0.991 88 D CA -0.198 53.853 54.000 0.085 0.000 0.960 88 D CB 1.762 42.598 40.800 0.060 0.000 1.284 88 D HN 0.630 nan 8.370 nan 0.000 0.512 89 I N 2.122 122.742 120.570 0.083 0.000 2.586 89 I HA 0.395 4.564 4.170 -0.001 0.000 0.281 89 I C -1.688 174.475 176.117 0.077 0.000 1.145 89 I CA -0.341 61.003 61.300 0.074 0.000 1.073 89 I CB 0.782 38.832 38.000 0.083 0.000 1.238 89 I HN 0.248 nan 8.210 nan 0.000 0.461 90 V N 2.941 122.891 119.914 0.061 0.000 3.178 90 V HA 1.021 5.140 4.120 -0.001 0.000 0.302 90 V C -0.269 175.855 176.094 0.049 0.000 1.262 90 V CA -0.357 61.982 62.300 0.066 0.000 1.030 90 V CB 1.176 33.046 31.823 0.078 0.000 1.074 90 V HN 0.717 nan 8.190 nan 0.000 0.438 91 G N -0.299 108.536 108.800 0.058 0.000 2.605 91 G HA2 0.566 4.526 3.960 -0.001 0.000 0.296 91 G HA3 0.566 4.526 3.960 -0.001 0.000 0.296 91 G C 0.609 175.561 174.900 0.086 0.000 1.304 91 G CA 0.150 45.288 45.100 0.064 0.000 0.941 91 G HN 1.533 nan 8.290 nan 0.000 0.475 92 T N -1.730 112.896 114.554 0.121 0.000 2.977 92 T HA 0.295 4.644 4.350 -0.001 0.000 0.271 92 T C 1.680 176.477 174.700 0.161 0.000 1.105 92 T CA 1.398 63.604 62.100 0.176 0.000 1.116 92 T CB -0.732 68.331 68.868 0.326 0.000 0.878 92 T HN 2.450 nan 8.240 nan 0.000 0.509 93 G N 0.808 109.691 108.800 0.139 0.000 2.645 93 G HA2 0.206 4.165 3.960 -0.001 0.000 0.246 93 G HA3 0.206 4.165 3.960 -0.001 0.000 0.246 93 G C 0.769 175.726 174.900 0.095 0.000 1.322 93 G CA 0.209 45.369 45.100 0.099 0.000 0.898 93 G HN 1.766 nan 8.290 nan 0.000 0.573 94 G N -0.993 107.828 108.800 0.035 0.000 2.283 94 G HA2 -0.066 3.893 3.960 -0.001 0.000 0.280 94 G HA3 -0.066 3.893 3.960 -0.001 0.000 0.280 94 G C 0.710 175.613 174.900 0.005 0.000 1.029 94 G CA 1.488 46.573 45.100 -0.025 0.000 0.840 94 G HN 2.265 nan 8.290 nan 0.000 0.505 95 D N -0.967 119.481 120.400 0.081 0.000 2.340 95 D HA 0.331 4.970 4.640 -0.001 0.000 0.220 95 D C 1.854 178.203 176.300 0.081 0.000 1.039 95 D CA 0.568 54.647 54.000 0.132 0.000 0.866 95 D CB -0.625 40.267 40.800 0.154 0.000 0.913 95 D HN 1.444 nan 8.370 nan 0.000 0.523 96 G N -0.386 108.437 108.800 0.039 0.000 2.233 96 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.270 96 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.270 96 G C 1.018 175.930 174.900 0.021 0.000 1.011 96 G CA 0.949 46.063 45.100 0.023 0.000 0.762 96 G HN 0.439 nan 8.290 nan 0.000 0.511 97 T N -0.333 114.233 114.554 0.020 0.000 3.044 97 T HA 0.117 4.467 4.350 -0.001 0.000 0.255 97 T C 1.482 176.173 174.700 -0.016 0.000 1.073 97 T CA 1.089 63.189 62.100 0.001 0.000 1.125 97 T CB -0.353 68.516 68.868 0.002 0.000 0.908 97 T HN 0.804 nan 8.240 nan 0.000 0.480 98 N N 1.482 120.175 118.700 -0.012 0.000 2.741 98 N HA -0.154 4.586 4.740 -0.001 0.000 0.250 98 N C -0.054 175.435 175.510 -0.034 0.000 1.115 98 N CA 0.110 53.148 53.050 -0.020 0.000 0.724 98 N CB -1.360 37.116 38.487 -0.018 0.000 1.090 98 N HN 0.537 nan 8.380 nan 0.000 0.558 99 S N 0.493 116.169 115.700 -0.040 0.000 2.634 99 S HA 0.553 5.022 4.470 -0.001 0.000 0.261 99 S C 0.963 175.512 174.600 -0.086 0.000 1.271 99 S CA -0.938 57.223 58.200 -0.066 0.000 0.985 99 S CB 1.170 64.334 63.200 -0.060 0.000 0.968 99 S HN 0.339 nan 8.310 nan 0.000 0.568 100 I N -1.191 119.292 120.570 -0.146 0.000 3.269 100 I HA 0.288 4.457 4.170 -0.001 0.000 0.287 100 I C -0.389 175.668 176.117 -0.101 0.000 1.152 100 I CA -0.883 60.319 61.300 -0.163 0.000 1.263 100 I CB -0.183 37.630 38.000 -0.313 0.000 1.439 100 I HN 0.534 nan 8.210 nan 0.000 0.637 101 N N 2.935 121.589 118.700 -0.077 0.000 2.605 101 N HA 0.186 4.925 4.740 -0.001 0.000 0.258 101 N C 0.850 176.355 175.510 -0.008 0.000 1.156 101 N CA -0.276 52.754 53.050 -0.034 0.000 1.008 101 N CB 0.309 38.776 38.487 -0.033 0.000 1.354 101 N HN 0.472 nan 8.380 nan 0.000 0.509 102 I N 0.021 120.585 120.570 -0.010 0.000 2.099 102 I HA -0.257 3.913 4.170 -0.001 0.000 0.239 102 I C 1.906 178.047 176.117 0.041 0.000 1.066 102 I CA 1.360 62.664 61.300 0.006 0.000 1.324 102 I CB -1.026 36.973 38.000 -0.002 0.000 1.037 102 I HN 0.366 nan 8.210 nan 0.000 0.401 103 S N 0.448 116.177 115.700 0.049 0.000 2.383 103 S HA -0.167 4.302 4.470 -0.001 0.000 0.229 103 S C 2.016 176.673 174.600 0.096 0.000 1.030 103 S CA 1.912 60.154 58.200 0.069 0.000 1.002 103 S CB -0.446 62.797 63.200 0.072 0.000 0.829 103 S HN 0.514 nan 8.310 nan 0.000 0.467 104 T N 2.322 116.940 114.554 0.107 0.000 2.708 104 T HA -0.030 4.319 4.350 -0.001 0.000 0.266 104 T C 2.183 177.051 174.700 0.281 0.000 1.037 104 T CA 1.255 63.456 62.100 0.168 0.000 1.146 104 T CB -0.519 68.428 68.868 0.131 0.000 0.865 104 T HN 0.475 nan 8.240 nan 0.000 0.435 105 A N 1.410 124.357 122.820 0.211 0.000 1.877 105 A HA -0.081 4.239 4.320 -0.001 0.000 0.216 105 A C 2.601 180.310 177.584 0.208 0.000 1.186 105 A CA 1.898 54.075 52.037 0.232 0.000 0.620 105 A CB -0.900 18.178 19.000 0.131 0.000 0.822 105 A HN 0.436 nan 8.150 nan 0.000 0.443 106 S N 0.000 115.780 115.700 0.132 0.000 2.400 106 S HA -0.054 4.415 4.470 -0.001 0.000 0.232 106 S C 2.211 176.867 174.600 0.093 0.000 1.025 106 S CA 1.088 59.348 58.200 0.099 0.000 0.993 106 S CB -0.429 62.813 63.200 0.072 0.000 0.808 106 S HN 0.791 nan 8.310 nan 0.000 0.478 107 A N 0.903 123.773 122.820 0.083 0.000 1.877 107 A HA -0.028 4.291 4.320 -0.001 0.000 0.216 107 A C 1.792 179.304 177.584 -0.120 0.000 1.186 107 A CA 1.339 53.351 52.037 -0.040 0.000 0.620 107 A CB -0.799 18.120 19.000 -0.136 0.000 0.822 107 A HN 0.502 nan 8.150 nan 0.000 0.443 108 F N -0.645 119.344 119.950 0.065 0.000 2.367 108 F HA -0.027 4.499 4.527 -0.001 0.000 0.298 108 F C 2.287 178.108 175.800 0.035 0.000 1.094 108 F CA 0.945 58.974 58.000 0.047 0.000 1.409 108 F CB -0.224 38.802 39.000 0.043 0.000 1.064 108 F HN 0.013 nan 8.300 nan 0.000 0.528 109 V N -0.162 119.874 119.914 0.204 0.000 2.379 109 V HA -0.235 3.885 4.120 -0.001 0.000 0.245 109 V C 2.568 178.702 176.094 0.065 0.000 1.044 109 V CA 1.651 64.024 62.300 0.122 0.000 1.036 109 V CB -1.217 30.668 31.823 0.103 0.000 0.664 109 V HN 0.325 nan 8.190 nan 0.000 0.453 110 A N 0.207 123.054 122.820 0.045 0.000 1.902 110 A HA -0.133 4.187 4.320 -0.001 0.000 0.217 110 A C 2.423 179.985 177.584 -0.037 0.000 1.181 110 A CA 2.148 54.183 52.037 -0.003 0.000 0.623 110 A CB -0.788 18.214 19.000 0.002 0.000 0.818 110 A HN 0.558 nan 8.150 nan 0.000 0.443 111 A N -0.559 122.250 122.820 -0.018 0.000 1.902 111 A HA -0.054 4.265 4.320 -0.001 0.000 0.217 111 A C 2.336 179.915 177.584 -0.009 0.000 1.181 111 A CA 1.918 53.939 52.037 -0.027 0.000 0.623 111 A CB -0.853 18.133 19.000 -0.023 0.000 0.818 111 A HN 0.454 nan 8.150 nan 0.000 0.443 112 S N -0.874 114.843 115.700 0.027 0.000 2.500 112 S HA -0.145 4.324 4.470 -0.001 0.000 0.239 112 S C 1.544 176.146 174.600 0.004 0.000 0.989 112 S CA 1.226 59.444 58.200 0.029 0.000 0.951 112 S CB -0.741 62.493 63.200 0.057 0.000 0.759 112 S HN 0.962 nan 8.310 nan 0.000 0.523 113 C N -0.776 118.515 119.300 -0.015 0.000 3.000 113 C HA 0.764 5.223 4.460 -0.001 0.000 0.286 113 C C 1.628 176.581 174.990 -0.062 0.000 1.343 113 C CA -0.210 58.792 59.018 -0.027 0.000 1.742 113 C CB -0.518 27.212 27.740 -0.016 0.000 2.200 113 C HN 0.527 nan 8.230 nan 0.000 0.621 114 G N 0.469 109.221 108.800 -0.080 0.000 2.211 114 G HA2 0.198 4.158 3.960 -0.001 0.000 0.201 114 G HA3 0.198 4.158 3.960 -0.001 0.000 0.201 114 G C 0.161 174.944 174.900 -0.195 0.000 0.997 114 G CA 0.060 45.092 45.100 -0.115 0.000 0.652 114 G HN 1.487 nan 8.290 nan 0.000 0.500 115 A N 1.080 123.745 122.820 -0.258 0.000 2.301 115 A HA 0.656 4.975 4.320 -0.001 0.000 0.298 115 A C 0.352 177.839 177.584 -0.162 0.000 1.185 115 A CA -0.323 51.452 52.037 -0.437 0.000 0.830 115 A CB 0.534 19.158 19.000 -0.627 0.000 1.112 115 A HN 0.168 nan 8.150 nan 0.000 0.508 116 K N 2.076 122.467 120.400 -0.015 0.000 2.312 116 K HA 0.401 4.720 4.320 -0.001 0.000 0.287 116 K C -0.958 175.813 176.600 0.286 0.000 1.062 116 K CA -0.144 56.239 56.287 0.161 0.000 0.934 116 K CB 1.148 33.827 32.500 0.298 0.000 1.027 116 K HN 0.327 nan 8.250 nan 0.000 0.478 117 V N 1.894 121.919 119.914 0.184 0.000 2.409 117 V HA 0.342 4.461 4.120 -0.001 0.000 0.290 117 V C -0.218 175.965 176.094 0.148 0.000 1.017 117 V CA -1.090 61.321 62.300 0.185 0.000 0.841 117 V CB 1.568 33.434 31.823 0.072 0.000 1.003 117 V HN 0.759 nan 8.190 nan 0.000 0.426 118 A N 4.601 127.562 122.820 0.233 0.000 2.838 118 A HA 0.448 4.767 4.320 -0.001 0.000 0.337 118 A C 0.181 177.809 177.584 0.073 0.000 1.383 118 A CA -0.418 51.690 52.037 0.119 0.000 0.985 118 A CB -0.018 19.049 19.000 0.111 0.000 1.157 118 A HN 0.741 nan 8.150 nan 0.000 0.497 119 K N 1.868 122.315 120.400 0.078 0.000 2.368 119 K HA 0.099 4.418 4.320 -0.001 0.000 0.282 119 K C -0.465 176.152 176.600 0.028 0.000 1.035 119 K CA -0.217 56.137 56.287 0.113 0.000 0.973 119 K CB 0.240 32.856 32.500 0.195 0.000 0.957 119 K HN 0.839 nan 8.250 nan 0.000 0.474 120 H N 2.331 121.331 119.070 -0.116 0.000 2.467 120 H HA 0.362 4.917 4.556 -0.001 0.000 0.326 120 H C -0.824 174.406 175.328 -0.164 0.000 1.094 120 H CA -0.663 55.225 56.048 -0.267 0.000 1.253 120 H CB 1.411 31.054 29.762 -0.198 0.000 1.439 120 H HN 0.829 nan 8.280 nan 0.000 0.479 121 G N 4.763 113.138 108.800 -0.708 0.000 2.513 121 G HA2 0.166 4.126 3.960 -0.001 0.000 0.317 121 G HA3 0.166 4.126 3.960 -0.001 0.000 0.317 121 G C -0.716 174.034 174.900 -0.250 0.000 1.277 121 G CA -0.740 44.272 45.100 -0.146 0.000 0.955 121 G HN 0.653 nan 8.290 nan 0.000 0.484 122 N N 0.063 118.684 118.700 -0.133 0.000 2.478 122 N HA 0.435 5.175 4.740 -0.001 0.000 0.275 122 N C -0.186 175.369 175.510 0.075 0.000 1.221 122 N CA -0.531 52.424 53.050 -0.159 0.000 0.979 122 N CB 1.937 40.334 38.487 -0.149 0.000 1.202 122 N HN 0.592 nan 8.380 nan 0.000 0.564 123 R N -0.502 120.011 120.500 0.022 0.000 2.664 123 R HA 0.532 4.871 4.340 -0.001 0.000 0.286 123 R C -1.180 175.174 176.300 0.089 0.000 0.967 123 R CA -0.383 55.795 56.100 0.130 0.000 0.933 123 R CB 0.945 31.293 30.300 0.080 0.000 1.146 123 R HN 0.556 nan 8.270 nan 0.000 0.468 124 S N 2.684 118.441 115.700 0.094 0.000 2.551 124 S HA 0.385 4.854 4.470 -0.001 0.000 0.325 124 S C -1.968 172.662 174.600 0.050 0.000 0.963 124 S CA -0.461 57.777 58.200 0.063 0.000 0.876 124 S CB 0.789 64.023 63.200 0.055 0.000 1.132 124 S HN 0.569 nan 8.310 nan 0.000 0.458 130 A N 0.313 123.116 122.820 -0.028 0.000 2.237 130 A HA 0.327 4.647 4.320 -0.001 0.000 0.281 130 A C 0.047 177.622 177.584 -0.016 0.000 1.414 130 A CA 1.007 53.029 52.037 -0.026 0.000 0.733 130 A CB -2.188 16.804 19.000 -0.015 0.000 1.168 130 A HN 1.766 nan 8.150 nan 0.000 0.347 131 G N -1.166 107.616 108.800 -0.031 0.000 2.387 131 G HA2 0.638 4.598 3.960 -0.001 0.000 0.294 131 G HA3 0.638 4.598 3.960 -0.001 0.000 0.294 131 G C 0.553 175.424 174.900 -0.049 0.000 1.509 131 G CA 0.644 45.737 45.100 -0.013 0.000 0.806 131 G HN 1.684 nan 8.290 nan 0.000 0.546 132 S N -0.985 114.700 115.700 -0.026 0.000 2.374 132 S HA -0.234 4.235 4.470 -0.001 0.000 0.227 132 S C 2.655 177.139 174.600 -0.193 0.000 1.037 132 S CA 3.155 61.309 58.200 -0.076 0.000 1.024 132 S CB -0.930 62.274 63.200 0.007 0.000 0.861 132 S HN 1.542 nan 8.310 nan 0.000 0.456 133 C N 0.833 120.066 119.300 -0.112 0.000 2.440 133 C HA 0.071 4.531 4.460 -0.001 0.000 0.278 133 C C 2.277 177.091 174.990 -0.293 0.000 1.295 133 C CA 0.564 59.425 59.018 -0.261 0.000 1.738 133 C CB -1.510 26.191 27.740 -0.065 0.000 1.987 133 C HN 0.509 nan 8.230 nan 0.000 0.492 134 D N 1.192 121.481 120.400 -0.185 0.000 2.178 134 D HA -0.113 4.526 4.640 -0.001 0.000 0.201 134 D C 2.032 178.184 176.300 -0.247 0.000 0.980 134 D CA 1.334 55.229 54.000 -0.175 0.000 0.842 134 D CB -0.267 40.469 40.800 -0.105 0.000 0.948 134 D HN 0.577 nan 8.370 nan 0.000 0.472 135 L N 0.571 121.609 121.223 -0.308 0.000 2.007 135 L HA -0.150 4.189 4.340 -0.001 0.000 0.205 135 L C 2.094 178.573 176.870 -0.651 0.000 1.073 135 L CA 1.196 55.747 54.840 -0.482 0.000 0.744 135 L CB -0.433 41.359 42.059 -0.445 0.000 0.898 135 L HN -0.130 nan 8.230 nan 0.000 0.435 136 L N -0.111 120.813 121.223 -0.498 0.000 2.127 136 L HA -0.243 4.097 4.340 -0.001 0.000 0.211 136 L C 2.645 179.380 176.870 -0.224 0.000 1.089 136 L CA 1.964 56.600 54.840 -0.340 0.000 0.757 136 L CB -1.257 40.571 42.059 -0.385 0.000 0.899 136 L HN 0.544 nan 8.230 nan 0.000 0.434 137 Q N -0.608 119.037 119.800 -0.258 0.000 2.079 137 Q HA -0.180 4.160 4.340 -0.001 0.000 0.200 137 Q C 2.242 178.169 176.000 -0.121 0.000 0.974 137 Q CA 1.600 57.303 55.803 -0.167 0.000 0.840 137 Q CB -0.069 28.557 28.738 -0.185 0.000 0.898 137 Q HN 0.481 nan 8.270 nan 0.000 0.430 138 A N 0.008 122.713 122.820 -0.192 0.000 2.019 138 A HA -0.124 4.196 4.320 -0.001 0.000 0.219 138 A C 1.715 179.310 177.584 0.019 0.000 1.164 138 A CA 0.948 52.905 52.037 -0.133 0.000 0.644 138 A CB -0.850 18.012 19.000 -0.229 0.000 0.805 138 A HN 0.573 nan 8.150 nan 0.000 0.449 139 F N -1.188 118.714 119.950 -0.079 0.000 2.558 139 F HA 0.186 4.713 4.527 -0.001 0.000 0.298 139 F C 2.006 177.754 175.800 -0.086 0.000 1.119 139 F CA 0.369 58.316 58.000 -0.087 0.000 1.451 139 F CB 0.259 39.166 39.000 -0.155 0.000 1.091 139 F HN 0.454 nan 8.300 nan 0.000 0.563 140 G N 0.983 109.843 108.800 0.101 0.000 2.184 140 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.206 140 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.206 140 G C 0.203 175.121 174.900 0.030 0.000 0.995 140 G CA -0.478 44.648 45.100 0.044 0.000 0.651 140 G HN 0.185 nan 8.290 nan 0.000 0.511 141 I N 1.969 122.561 120.570 0.037 0.000 2.618 141 I HA 0.204 4.373 4.170 -0.001 0.000 0.284 141 I C 0.937 177.073 176.117 0.032 0.000 1.146 141 I CA -0.488 60.838 61.300 0.043 0.000 1.425 141 I CB 0.471 38.508 38.000 0.061 0.000 1.383 141 I HN -0.065 nan 8.210 nan 0.000 0.562 142 R N 6.625 127.161 120.500 0.060 0.000 2.351 142 R HA 0.152 4.491 4.340 -0.001 0.000 0.318 142 R C 0.820 177.182 176.300 0.103 0.000 1.055 142 R CA -0.010 56.130 56.100 0.065 0.000 0.968 142 R CB 0.499 30.843 30.300 0.074 0.000 0.974 142 R HN 0.689 nan 8.270 nan 0.000 0.439 143 L N 1.676 122.937 121.223 0.063 0.000 2.217 143 L HA -0.146 4.194 4.340 -0.001 0.000 0.211 143 L C 0.958 177.958 176.870 0.216 0.000 1.107 143 L CA 1.151 56.050 54.840 0.098 0.000 0.783 143 L CB -0.197 41.757 42.059 -0.176 0.000 0.919 143 L HN 0.502 nan 8.230 nan 0.000 0.442 144 D N -1.134 119.359 120.400 0.155 0.000 2.460 144 D HA 0.024 4.664 4.640 -0.001 0.000 0.229 144 D C 0.648 177.013 176.300 0.109 0.000 1.170 144 D CA -0.170 53.912 54.000 0.137 0.000 0.827 144 D CB -0.158 40.700 40.800 0.097 0.000 0.973 144 D HN 0.116 nan 8.370 nan 0.000 0.496 145 M N 1.500 121.187 119.600 0.144 0.000 2.250 145 M HA 0.037 4.517 4.480 -0.001 0.000 0.337 145 M C 0.308 176.689 176.300 0.135 0.000 1.161 145 M CA -0.086 55.295 55.300 0.134 0.000 1.088 145 M CB 0.609 33.310 32.600 0.169 0.000 1.639 145 M HN 0.179 nan 8.290 nan 0.000 0.447 146 S N 3.714 119.472 115.700 0.098 0.000 2.600 146 S HA 0.337 4.806 4.470 -0.001 0.000 0.265 146 S C 0.997 175.690 174.600 0.156 0.000 1.325 146 S CA -0.378 57.869 58.200 0.079 0.000 1.002 146 S CB 1.088 64.311 63.200 0.037 0.000 0.921 146 S HN 0.810 nan 8.310 nan 0.000 0.554 147 A N 0.943 123.860 122.820 0.161 0.000 1.933 147 A HA -0.072 4.247 4.320 -0.001 0.000 0.218 147 A C 2.002 179.572 177.584 -0.022 0.000 1.175 147 A CA 1.714 53.897 52.037 0.242 0.000 0.628 147 A CB -1.120 17.988 19.000 0.181 0.000 0.814 147 A HN 0.878 nan 8.150 nan 0.000 0.444 148 E N 0.520 120.688 120.200 -0.054 0.000 2.077 148 E HA -0.145 4.205 4.350 -0.001 0.000 0.193 148 E C 1.487 178.077 176.600 -0.018 0.000 0.989 148 E CA 1.443 57.791 56.400 -0.087 0.000 0.800 148 E CB -0.279 29.386 29.700 -0.058 0.000 0.746 148 E HN 0.567 nan 8.360 nan 0.000 0.452 149 D N -0.522 119.903 120.400 0.042 0.000 2.183 149 D HA -0.022 4.617 4.640 -0.001 0.000 0.203 149 D C 1.787 178.158 176.300 0.119 0.000 0.969 149 D CA 0.845 54.887 54.000 0.071 0.000 0.842 149 D CB -0.184 40.662 40.800 0.078 0.000 0.957 149 D HN -0.005 nan 8.370 nan 0.000 0.484 150 S N 0.103 115.920 115.700 0.195 0.000 2.406 150 S HA -0.120 4.350 4.470 -0.001 0.000 0.228 150 S C 1.865 176.627 174.600 0.270 0.000 1.020 150 S CA 0.664 59.028 58.200 0.273 0.000 0.965 150 S CB 0.146 63.596 63.200 0.416 0.000 0.798 150 S HN 0.086 nan 8.310 nan 0.000 0.488 151 R N 1.878 122.492 120.500 0.191 0.000 2.115 151 R HA 0.030 4.370 4.340 -0.001 0.000 0.230 151 R C 2.119 178.454 176.300 0.059 0.000 1.111 151 R CA 1.402 57.550 56.100 0.080 0.000 0.976 151 R CB -0.689 29.446 30.300 -0.275 0.000 0.870 151 R HN 0.216 nan 8.270 nan 0.000 0.445 152 Q N -0.246 119.580 119.800 0.044 0.000 2.230 152 Q HA 0.157 4.497 4.340 -0.001 0.000 0.202 152 Q C 1.686 177.723 176.000 0.061 0.000 0.963 152 Q CA 1.741 57.568 55.803 0.041 0.000 0.866 152 Q CB -0.220 28.534 28.738 0.027 0.000 0.931 152 Q HN 0.399 nan 8.270 nan 0.000 0.452 153 A N -0.274 122.596 122.820 0.084 0.000 1.970 153 A HA -0.027 4.293 4.320 -0.001 0.000 0.216 153 A C 1.882 179.515 177.584 0.081 0.000 1.170 153 A CA 1.038 53.125 52.037 0.084 0.000 0.645 153 A CB -0.521 18.542 19.000 0.106 0.000 0.816 153 A HN 0.433 nan 8.150 nan 0.000 0.447 154 L N -0.210 121.076 121.223 0.104 0.000 2.156 154 L HA -0.078 4.261 4.340 -0.001 0.000 0.208 154 L C 1.456 178.385 176.870 0.098 0.000 1.095 154 L CA 2.095 56.998 54.840 0.106 0.000 0.770 154 L CB -0.429 41.709 42.059 0.130 0.000 0.914 154 L HN 0.267 nan 8.230 nan 0.000 0.439 155 D N -0.132 120.331 120.400 0.106 0.000 2.084 155 D HA -0.148 4.492 4.640 -0.001 0.000 0.196 155 D C 1.668 177.967 176.300 -0.003 0.000 0.985 155 D CA 1.667 55.710 54.000 0.070 0.000 0.826 155 D CB -0.121 40.733 40.800 0.090 0.000 0.978 155 D HN 0.447 nan 8.370 nan 0.000 0.456 156 D N -0.174 120.236 120.400 0.015 0.000 2.216 156 D HA 0.024 4.664 4.640 -0.001 0.000 0.208 156 D C 2.036 178.337 176.300 0.002 0.000 0.960 156 D CA 0.294 54.296 54.000 0.003 0.000 0.861 156 D CB 0.144 40.952 40.800 0.013 0.000 0.985 156 D HN 0.224 nan 8.370 nan 0.000 0.493 157 L N 0.202 121.436 121.223 0.019 0.000 2.585 157 L HA 0.110 4.450 4.340 -0.001 0.000 0.226 157 L C 0.162 177.041 176.870 0.015 0.000 1.113 157 L CA 0.036 54.891 54.840 0.025 0.000 0.876 157 L CB -0.078 42.012 42.059 0.051 0.000 1.072 157 L HN -0.112 nan 8.230 nan 0.000 0.468 158 N N -0.908 117.792 118.700 0.000 0.000 2.936 158 N HA -0.171 4.569 4.740 -0.001 0.000 0.236 158 N C -0.283 175.232 175.510 0.008 0.000 0.930 158 N CA 1.128 54.172 53.050 -0.010 0.000 0.966 158 N CB -0.916 37.552 38.487 -0.031 0.000 1.090 158 N HN 0.279 nan 8.380 nan 0.000 0.592 159 V N -0.636 119.282 119.914 0.006 0.000 3.147 159 V HA 0.850 4.969 4.120 -0.001 0.000 0.306 159 V C -1.118 174.985 176.094 0.016 0.000 1.209 159 V CA 0.074 62.352 62.300 -0.036 0.000 1.023 159 V CB 2.391 34.087 31.823 -0.211 0.000 1.059 159 V HN 0.672 nan 8.190 nan 0.000 0.435 160 C N 3.218 122.532 119.300 0.023 0.000 3.303 160 C HA 0.713 5.173 4.460 -0.001 0.000 0.340 160 C C -1.642 173.449 174.990 0.168 0.000 1.274 160 C CA -1.053 58.033 59.018 0.114 0.000 1.234 160 C CB 0.586 28.407 27.740 0.137 0.000 1.532 160 C HN 1.232 nan 8.230 nan 0.000 0.483 161 F N 2.233 122.215 119.950 0.053 0.000 2.467 161 F HA 0.780 5.306 4.527 -0.001 0.000 0.336 161 F C -0.682 175.189 175.800 0.119 0.000 1.123 161 F CA -0.932 57.107 58.000 0.065 0.000 0.964 161 F CB 1.240 40.293 39.000 0.088 0.000 1.136 161 F HN 0.693 nan 8.300 nan 0.000 0.447 162 L N 7.782 128.707 121.223 -0.496 0.000 2.313 162 L HA 0.271 4.610 4.340 -0.001 0.000 0.273 162 L C -0.798 175.803 176.870 -0.448 0.000 1.028 162 L CA -0.762 53.871 54.840 -0.345 0.000 0.871 162 L CB 0.523 42.270 42.059 -0.520 0.000 1.242 162 L HN 0.526 nan 8.230 nan 0.000 0.434 163 F N 2.744 122.465 119.950 -0.381 0.000 2.502 163 F HA 0.257 4.783 4.527 -0.001 0.000 0.371 163 F C 1.355 177.163 175.800 0.012 0.000 1.083 163 F CA -0.241 57.607 58.000 -0.253 0.000 1.174 163 F CB 1.096 40.146 39.000 0.084 0.000 1.096 163 F HN 0.607 nan 8.300 nan 0.000 0.545 164 A N 7.774 130.364 122.820 -0.382 0.000 1.870 164 A HA -0.205 4.115 4.320 -0.001 0.000 0.219 164 A C -0.401 177.038 177.584 -0.242 0.000 1.224 164 A CA 2.136 54.020 52.037 -0.255 0.000 0.650 164 A CB -2.181 16.522 19.000 -0.495 0.000 0.836 164 A HN 0.692 nan 8.150 nan 0.000 0.454 165 P HA -0.191 nan 4.420 nan 0.000 0.219 165 P C 1.389 178.589 177.300 -0.167 0.000 1.144 165 P CA 1.476 64.348 63.100 -0.379 0.000 0.806 165 P CB -0.073 31.299 31.700 -0.547 0.000 0.771 166 Q N -2.442 117.287 119.800 -0.118 0.000 2.212 166 Q HA -0.047 4.293 4.340 -0.001 0.000 0.199 166 Q C 1.605 177.465 176.000 -0.234 0.000 0.950 166 Q CA 1.439 57.180 55.803 -0.103 0.000 0.863 166 Q CB -0.334 28.376 28.738 -0.047 0.000 0.944 166 Q HN 0.481 nan 8.270 nan 0.000 0.465 167 Y N -1.461 118.806 120.300 -0.054 0.000 2.462 167 Y HA 0.105 4.654 4.550 -0.001 0.000 0.253 167 Y C 0.249 175.945 175.900 -0.340 0.000 1.095 167 Y CA 0.085 58.091 58.100 -0.158 0.000 1.283 167 Y CB 0.607 38.960 38.460 -0.178 0.000 1.138 167 Y HN 0.107 nan 8.280 nan 0.000 0.522 168 H N -0.500 118.625 119.070 0.091 0.000 2.530 168 H HA 0.174 4.729 4.556 -0.001 0.000 0.246 168 H C 1.213 176.572 175.328 0.052 0.000 1.346 168 H CA -0.167 55.928 56.048 0.077 0.000 1.424 168 H CB 0.578 30.373 29.762 0.056 0.000 1.445 168 H HN 0.143 nan 8.280 nan 0.000 0.511 169 T N -1.984 112.614 114.554 0.074 0.000 2.962 169 T HA -0.095 4.254 4.350 -0.001 0.000 0.270 169 T C 2.192 176.854 174.700 -0.062 0.000 1.088 169 T CA 1.092 63.196 62.100 0.006 0.000 1.127 169 T CB -0.018 68.844 68.868 -0.009 0.000 0.883 169 T HN 0.574 nan 8.240 nan 0.000 0.493 170 G N -0.485 108.324 108.800 0.014 0.000 2.777 170 G HA2 0.106 4.065 3.960 -0.001 0.000 0.211 170 G HA3 0.106 4.065 3.960 -0.001 0.000 0.211 170 G C 0.949 175.815 174.900 -0.057 0.000 1.149 170 G CA -0.329 44.716 45.100 -0.091 0.000 0.785 170 G HN 0.462 nan 8.290 nan 0.000 0.536 171 F N 2.378 122.299 119.950 -0.048 0.000 2.449 171 F HA -0.060 4.467 4.527 -0.001 0.000 0.299 171 F C 2.705 178.406 175.800 -0.165 0.000 1.092 171 F CA 1.221 59.193 58.000 -0.048 0.000 1.446 171 F CB 0.246 39.241 39.000 -0.009 0.000 1.084 171 F HN 0.263 nan 8.300 nan 0.000 0.567 172 R N -1.337 119.082 120.500 -0.135 0.000 2.127 172 R HA -0.068 4.271 4.340 -0.001 0.000 0.217 172 R C 1.459 177.651 176.300 -0.180 0.000 1.074 172 R CA 1.345 57.342 56.100 -0.172 0.000 0.991 172 R CB -1.198 29.006 30.300 -0.161 0.000 0.895 172 R HN 0.210 nan 8.270 nan 0.000 0.450 173 H N 0.494 119.509 119.070 -0.092 0.000 2.568 173 H HA 0.113 4.669 4.556 -0.001 0.000 0.285 173 H C 0.986 176.207 175.328 -0.177 0.000 1.048 173 H CA 1.016 57.004 56.048 -0.100 0.000 1.197 173 H CB 0.190 29.919 29.762 -0.055 0.000 1.343 173 H HN 0.552 nan 8.280 nan 0.000 0.614 174 A N -0.549 122.131 122.820 -0.233 0.000 2.390 174 A HA 0.125 4.444 4.320 -0.001 0.000 0.225 174 A C 1.965 179.327 177.584 -0.369 0.000 1.232 174 A CA -0.199 51.597 52.037 -0.401 0.000 0.964 174 A CB 0.280 18.725 19.000 -0.926 0.000 1.064 174 A HN 0.034 nan 8.150 nan 0.000 0.525 175 M N 0.409 119.842 119.600 -0.277 0.000 2.117 175 M HA -0.042 4.437 4.480 -0.001 0.000 0.262 175 M C -0.688 175.545 176.300 -0.112 0.000 1.065 175 M CA 1.347 56.537 55.300 -0.182 0.000 1.114 175 M CB -2.274 30.262 32.600 -0.106 0.000 1.361 175 M HN 0.107 nan 8.290 nan 0.000 0.408 176 P HA -0.093 nan 4.420 nan 0.000 0.214 176 P C 2.048 179.317 177.300 -0.052 0.000 1.163 176 P CA 1.124 64.194 63.100 -0.050 0.000 0.883 176 P CB -0.056 31.625 31.700 -0.033 0.000 0.788 177 V N -0.058 119.817 119.914 -0.064 0.000 2.343 177 V HA -0.240 3.880 4.120 -0.001 0.000 0.247 177 V C 2.530 178.595 176.094 -0.047 0.000 1.051 177 V CA 1.722 63.994 62.300 -0.048 0.000 1.036 177 V CB -0.941 30.855 31.823 -0.044 0.000 0.654 177 V HN 0.073 nan 8.190 nan 0.000 0.451 178 R N 0.363 120.811 120.500 -0.087 0.000 2.105 178 R HA -0.226 4.114 4.340 -0.001 0.000 0.239 178 R C 2.360 178.637 176.300 -0.037 0.000 1.135 178 R CA 1.988 58.047 56.100 -0.068 0.000 0.967 178 R CB -0.375 29.843 30.300 -0.137 0.000 0.861 178 R HN 0.803 nan 8.270 nan 0.000 0.442 179 Q N -0.099 119.677 119.800 -0.041 0.000 2.269 179 Q HA -0.085 4.255 4.340 -0.001 0.000 0.201 179 Q C 1.738 177.727 176.000 -0.017 0.000 0.946 179 Q CA 0.718 56.506 55.803 -0.024 0.000 0.877 179 Q CB -0.093 28.631 28.738 -0.023 0.000 0.963 179 Q HN 0.388 nan 8.270 nan 0.000 0.472 180 Q N 0.435 120.224 119.800 -0.018 0.000 2.083 180 Q HA -0.072 4.267 4.340 -0.001 0.000 0.198 180 Q C 1.845 177.841 176.000 -0.008 0.000 0.969 180 Q CA 0.886 56.681 55.803 -0.013 0.000 0.838 180 Q CB 0.060 28.790 28.738 -0.014 0.000 0.900 180 Q HN 0.223 nan 8.270 nan 0.000 0.436 181 L N 1.131 122.351 121.223 -0.005 0.000 2.275 181 L HA -0.072 4.267 4.340 -0.001 0.000 0.215 181 L C 0.301 177.172 176.870 0.002 0.000 1.119 181 L CA 1.304 56.145 54.840 0.003 0.000 0.790 181 L CB -0.452 41.615 42.059 0.014 0.000 0.919 181 L HN 0.151 nan 8.230 nan 0.000 0.443 182 K N 0.281 120.679 120.400 -0.003 0.000 3.356 182 K HA -0.219 4.101 4.320 -0.001 0.000 0.270 182 K C 0.113 176.710 176.600 -0.005 0.000 0.901 182 K CA 0.829 57.112 56.287 -0.006 0.000 0.688 182 K CB -1.596 30.900 32.500 -0.007 0.000 1.460 182 K HN 0.380 nan 8.250 nan 0.000 0.458 183 T N -1.003 113.550 114.554 -0.000 0.000 2.886 183 T HA 0.321 4.670 4.350 -0.001 0.000 0.330 183 T C -1.110 173.595 174.700 0.008 0.000 1.488 183 T CA -0.949 61.152 62.100 0.001 0.000 1.054 183 T CB 1.116 69.992 68.868 0.014 0.000 1.348 183 T HN 0.306 nan 8.240 nan 0.000 0.489 184 R N 1.747 122.245 120.500 -0.004 0.000 2.590 184 R HA 0.535 4.874 4.340 -0.001 0.000 0.274 184 R C 0.467 176.811 176.300 0.074 0.000 1.061 184 R CA 0.154 56.260 56.100 0.010 0.000 1.081 184 R CB 0.604 30.888 30.300 -0.027 0.000 0.984 184 R HN 0.799 nan 8.270 nan 0.000 0.448 185 T N -1.649 112.974 114.554 0.115 0.000 2.778 185 T HA 0.238 4.587 4.350 -0.001 0.000 0.293 185 T C 0.977 175.763 174.700 0.143 0.000 1.144 185 T CA -0.956 61.228 62.100 0.141 0.000 1.010 185 T CB 0.707 69.691 68.868 0.193 0.000 1.325 185 T HN 0.553 nan 8.240 nan 0.000 0.515 186 I N -0.251 120.368 120.570 0.083 0.000 2.399 186 I HA -0.053 4.117 4.170 -0.001 0.000 0.254 186 I C 1.544 177.630 176.117 -0.052 0.000 1.146 186 I CA 1.471 62.754 61.300 -0.029 0.000 1.412 186 I CB -0.237 37.678 38.000 -0.142 0.000 1.076 186 I HN 0.640 nan 8.210 nan 0.000 0.432 187 F N 1.109 121.118 119.950 0.098 0.000 2.269 187 F HA -0.193 4.333 4.527 -0.001 0.000 0.301 187 F C 2.300 178.192 175.800 0.153 0.000 1.082 187 F CA 1.301 59.363 58.000 0.104 0.000 1.360 187 F CB -0.747 38.264 39.000 0.018 0.000 1.041 187 F HN 0.200 nan 8.300 nan 0.000 0.512 188 N N 0.221 119.095 118.700 0.290 0.000 2.309 188 N HA -0.111 4.629 4.740 -0.001 0.000 0.182 188 N C 1.859 177.516 175.510 0.245 0.000 1.018 188 N CA 1.784 54.978 53.050 0.241 0.000 0.876 188 N CB -0.034 38.559 38.487 0.177 0.000 0.972 188 N HN 0.335 nan 8.380 nan 0.000 0.434 189 V N -2.094 117.934 119.914 0.189 0.000 3.660 189 V HA 0.185 4.304 4.120 -0.001 0.000 0.276 189 V C 1.783 177.906 176.094 0.047 0.000 1.317 189 V CA 0.342 62.706 62.300 0.107 0.000 1.097 189 V CB -0.371 31.474 31.823 0.038 0.000 0.863 189 V HN 0.051 nan 8.190 nan 0.000 0.438 190 L N 1.169 122.440 121.223 0.079 0.000 2.209 190 L HA 0.254 4.593 4.340 -0.001 0.000 0.207 190 L C 2.810 179.725 176.870 0.075 0.000 1.094 190 L CA 1.271 56.140 54.840 0.049 0.000 0.790 190 L CB -1.040 41.054 42.059 0.059 0.000 0.932 190 L HN 0.443 nan 8.230 nan 0.000 0.447 191 G N 1.635 110.517 108.800 0.136 0.000 2.599 191 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.219 191 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.219 191 G C -0.785 174.130 174.900 0.026 0.000 1.193 191 G CA 1.000 46.100 45.100 0.000 0.000 0.778 191 G HN 0.308 nan 8.290 nan 0.000 0.589 192 P HA 0.043 nan 4.420 nan 0.000 0.228 192 P C 1.412 178.708 177.300 -0.008 0.000 1.151 192 P CA 0.741 63.864 63.100 0.039 0.000 0.770 192 P CB -0.056 31.653 31.700 0.015 0.000 0.786 193 L N -1.248 119.953 121.223 -0.036 0.000 2.640 193 L HA 0.238 4.578 4.340 -0.001 0.000 0.230 193 L C 1.377 178.215 176.870 -0.052 0.000 1.123 193 L CA 0.107 54.917 54.840 -0.050 0.000 0.900 193 L CB -0.244 41.776 42.059 -0.065 0.000 1.146 193 L HN -0.019 nan 8.230 nan 0.000 0.484 194 I N -2.985 117.498 120.570 -0.146 0.000 3.731 194 I HA 0.220 4.390 4.170 -0.001 0.000 0.341 194 I C 0.184 176.032 176.117 -0.448 0.000 1.532 194 I CA -0.440 60.733 61.300 -0.212 0.000 1.163 194 I CB -0.453 37.389 38.000 -0.265 0.000 1.339 194 I HN 0.105 nan 8.210 nan 0.000 0.449 195 N N 3.988 122.402 118.700 -0.476 0.000 2.440 195 N HA 0.109 4.849 4.740 -0.001 0.000 0.265 195 N C -1.144 174.136 175.510 -0.383 0.000 1.239 195 N CA -1.056 51.621 53.050 -0.621 0.000 0.909 195 N CB 0.951 39.268 38.487 -0.284 0.000 1.066 195 N HN 0.196 nan 8.380 nan 0.000 0.474 196 P HA -0.100 nan 4.420 nan 0.000 0.228 196 P C 0.174 177.320 177.300 -0.257 0.000 1.151 196 P CA 0.789 63.690 63.100 -0.333 0.000 0.770 196 P CB 0.185 31.564 31.700 -0.536 0.000 0.786 197 A N -0.126 122.479 122.820 -0.357 0.000 2.308 197 A HA 0.117 4.436 4.320 -0.001 0.000 0.217 197 A C 0.862 178.484 177.584 0.064 0.000 1.216 197 A CA -0.288 51.652 52.037 -0.162 0.000 0.864 197 A CB -0.642 18.111 19.000 -0.410 0.000 0.902 197 A HN 0.001 nan 8.150 nan 0.000 0.499 198 R N -0.782 119.680 120.500 -0.063 0.000 3.127 198 R HA -0.122 4.218 4.340 -0.001 0.000 0.247 198 R C -2.470 173.705 176.300 -0.208 0.000 0.896 198 R CA 0.560 56.581 56.100 -0.131 0.000 0.624 198 R CB -1.874 28.361 30.300 -0.108 0.000 1.154 198 R HN 0.469 nan 8.270 nan 0.000 0.474 199 P HA 0.015 nan 4.420 nan 0.000 0.269 199 P C -1.811 175.109 177.300 -0.633 0.000 1.209 199 P CA -1.085 61.574 63.100 -0.734 0.000 0.776 199 P CB 0.723 32.069 31.700 -0.589 0.000 0.876 200 P HA 0.060 nan 4.420 nan 0.000 0.240 200 P C 0.032 177.200 177.300 -0.221 0.000 1.190 200 P CA 1.099 63.950 63.100 -0.414 0.000 0.781 200 P CB 0.665 32.176 31.700 -0.315 0.000 0.931 201 K N -0.097 120.159 120.400 -0.241 0.000 2.385 201 K HA 0.787 5.107 4.320 -0.001 0.000 0.248 201 K C -1.025 175.548 176.600 -0.044 0.000 0.955 201 K CA -0.865 55.331 56.287 -0.151 0.000 0.816 201 K CB 2.798 35.068 32.500 -0.384 0.000 1.250 201 K HN -0.156 nan 8.250 nan 0.000 0.434 202 A N 1.474 124.276 122.820 -0.032 0.000 2.565 202 A HA 0.439 4.759 4.320 -0.001 0.000 0.298 202 A C -2.184 175.372 177.584 -0.047 0.000 1.062 202 A CA -0.689 51.332 52.037 -0.028 0.000 0.723 202 A CB 1.111 20.084 19.000 -0.045 0.000 1.282 202 A HN 0.518 nan 8.150 nan 0.000 0.400 203 L N 3.159 124.379 121.223 -0.005 0.000 2.297 203 L HA 0.736 5.075 4.340 -0.001 0.000 0.277 203 L C -1.389 175.475 176.870 -0.010 0.000 1.040 203 L CA -0.299 54.544 54.840 0.004 0.000 0.867 203 L CB 0.139 42.229 42.059 0.051 0.000 1.244 203 L HN 0.499 nan 8.230 nan 0.000 0.433 204 I N 4.183 124.726 120.570 -0.046 0.000 2.359 204 I HA 0.647 4.816 4.170 -0.001 0.000 0.294 204 I C 0.865 176.967 176.117 -0.024 0.000 0.987 204 I CA -0.049 61.224 61.300 -0.045 0.000 1.225 204 I CB 1.649 39.590 38.000 -0.098 0.000 1.366 204 I HN 0.653 nan 8.210 nan 0.000 0.466 205 G N 5.038 113.841 108.800 0.005 0.000 2.400 205 G HA2 0.701 4.660 3.960 -0.001 0.000 0.333 205 G HA3 0.701 4.660 3.960 -0.001 0.000 0.333 205 G C -0.827 174.096 174.900 0.037 0.000 1.143 205 G CA -0.581 44.533 45.100 0.023 0.000 0.914 205 G HN 0.598 nan 8.290 nan 0.000 0.480 206 V N 0.096 120.039 119.914 0.048 0.000 2.914 206 V HA 0.532 4.651 4.120 -0.001 0.000 0.314 206 V C 0.636 176.800 176.094 0.117 0.000 1.084 206 V CA -1.089 61.214 62.300 0.006 0.000 0.963 206 V CB 1.409 33.138 31.823 -0.158 0.000 1.025 206 V HN 0.896 nan 8.190 nan 0.000 0.432 207 Y N 0.973 121.341 120.300 0.113 0.000 2.583 207 Y HA 0.519 5.068 4.550 -0.001 0.000 0.293 207 Y C 0.808 176.728 175.900 0.033 0.000 1.157 207 Y CA 0.139 58.323 58.100 0.139 0.000 1.315 207 Y CB -0.579 37.927 38.460 0.076 0.000 1.021 207 Y HN 0.840 nan 8.280 nan 0.000 0.536 208 S N -0.626 114.785 115.700 -0.482 0.000 2.536 208 S HA 0.393 4.862 4.470 -0.001 0.000 0.271 208 S C -2.320 171.838 174.600 -0.737 0.000 1.134 208 S CA -1.446 56.364 58.200 -0.650 0.000 0.897 208 S CB 2.393 65.364 63.200 -0.382 0.000 1.094 208 S HN -0.099 nan 8.310 nan 0.000 0.473 209 P HA -0.185 nan 4.420 nan 0.000 0.216 209 P C 1.157 178.325 177.300 -0.219 0.000 1.150 209 P CA 1.495 64.370 63.100 -0.375 0.000 0.837 209 P CB -0.054 31.520 31.700 -0.209 0.000 0.786 210 E N 0.271 120.345 120.200 -0.210 0.000 2.516 210 E HA -0.074 4.276 4.350 -0.001 0.000 0.199 210 E C 1.827 178.331 176.600 -0.160 0.000 1.069 210 E CA 0.492 56.803 56.400 -0.148 0.000 0.876 210 E CB -0.895 28.738 29.700 -0.113 0.000 0.843 210 E HN 0.350 nan 8.360 nan 0.000 0.530 211 L N 0.579 121.671 121.223 -0.220 0.000 2.529 211 L HA 0.036 4.375 4.340 -0.001 0.000 0.223 211 L C 2.219 178.990 176.870 -0.165 0.000 1.113 211 L CA -0.085 54.627 54.840 -0.213 0.000 0.861 211 L CB 0.132 41.995 42.059 -0.326 0.000 1.012 211 L HN -0.051 nan 8.230 nan 0.000 0.461 212 V N 0.207 120.034 119.914 -0.146 0.000 2.255 212 V HA -0.320 3.800 4.120 -0.001 0.000 0.247 212 V C 2.362 178.389 176.094 -0.111 0.000 1.051 212 V CA 1.838 64.068 62.300 -0.116 0.000 1.018 212 V CB -0.364 31.401 31.823 -0.097 0.000 0.641 212 V HN 0.315 nan 8.190 nan 0.000 0.445 213 L N 0.679 121.841 121.223 -0.100 0.000 2.005 213 L HA -0.012 4.327 4.340 -0.001 0.000 0.207 213 L C -0.085 176.734 176.870 -0.085 0.000 1.072 213 L CA 2.338 57.126 54.840 -0.086 0.000 0.744 213 L CB -1.826 40.190 42.059 -0.071 0.000 0.895 213 L HN 0.235 nan 8.230 nan 0.000 0.433 214 P HA -0.190 nan 4.420 nan 0.000 0.215 214 P C 1.947 179.190 177.300 -0.095 0.000 1.157 214 P CA 1.507 64.556 63.100 -0.084 0.000 0.874 214 P CB -0.091 31.557 31.700 -0.087 0.000 0.790 215 I N -0.743 119.760 120.570 -0.110 0.000 2.286 215 I HA -0.166 4.003 4.170 -0.001 0.000 0.248 215 I C 2.177 178.215 176.117 -0.133 0.000 1.115 215 I CA 1.514 62.740 61.300 -0.123 0.000 1.392 215 I CB -1.895 36.027 38.000 -0.130 0.000 1.065 215 I HN -0.090 nan 8.210 nan 0.000 0.418 216 A N 0.194 122.940 122.820 -0.122 0.000 1.969 216 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 216 A C 2.223 179.750 177.584 -0.096 0.000 1.169 216 A CA 1.079 53.043 52.037 -0.121 0.000 0.635 216 A CB -0.497 18.440 19.000 -0.104 0.000 0.810 216 A HN 0.499 nan 8.150 nan 0.000 0.445 217 Q N -0.674 119.078 119.800 -0.080 0.000 2.172 217 Q HA -0.007 4.332 4.340 -0.001 0.000 0.200 217 Q C 2.335 178.300 176.000 -0.057 0.000 0.964 217 Q CA 1.061 56.828 55.803 -0.059 0.000 0.855 217 Q CB -0.299 28.407 28.738 -0.053 0.000 0.918 217 Q HN 0.688 nan 8.270 nan 0.000 0.444 218 A N 0.927 123.701 122.820 -0.076 0.000 1.897 218 A HA -0.109 4.211 4.320 -0.001 0.000 0.215 218 A C 2.057 179.607 177.584 -0.057 0.000 1.181 218 A CA 0.797 52.792 52.037 -0.070 0.000 0.620 218 A CB -0.590 18.354 19.000 -0.093 0.000 0.821 218 A HN 0.258 nan 8.150 nan 0.000 0.443 219 L N -0.352 120.807 121.223 -0.108 0.000 2.043 219 L HA -0.252 4.088 4.340 -0.001 0.000 0.212 219 L C 2.651 179.550 176.870 0.048 0.000 1.075 219 L CA 2.088 56.849 54.840 -0.133 0.000 0.752 219 L CB -0.442 41.401 42.059 -0.360 0.000 0.891 219 L HN 0.488 nan 8.230 nan 0.000 0.432 220 K N 0.175 120.577 120.400 0.004 0.000 2.026 220 K HA -0.159 4.160 4.320 -0.001 0.000 0.208 220 K C 2.042 178.664 176.600 0.035 0.000 1.048 220 K CA 1.429 57.733 56.287 0.029 0.000 0.929 220 K CB -0.044 32.455 32.500 -0.001 0.000 0.713 220 K HN 0.059 nan 8.250 nan 0.000 0.439 221 V N 1.765 121.689 119.914 0.016 0.000 2.392 221 V HA -0.237 3.883 4.120 -0.001 0.000 0.249 221 V C 2.069 178.181 176.094 0.031 0.000 1.059 221 V CA 1.564 63.872 62.300 0.012 0.000 1.051 221 V CB -0.303 31.518 31.823 -0.004 0.000 0.658 221 V HN 0.348 nan 8.190 nan 0.000 0.455 222 L N 0.237 121.501 121.223 0.068 0.000 2.599 222 L HA 0.267 4.606 4.340 -0.001 0.000 0.230 222 L C 1.366 178.276 176.870 0.066 0.000 1.141 222 L CA 0.668 55.562 54.840 0.091 0.000 0.877 222 L CB -0.633 41.533 42.059 0.179 0.000 1.009 222 L HN 0.537 nan 8.230 nan 0.000 0.447 223 G N -0.261 108.579 108.800 0.067 0.000 2.385 223 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.294 223 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.294 223 G C -0.492 174.378 174.900 -0.050 0.000 1.070 223 G CA -0.400 44.703 45.100 0.005 0.000 1.172 223 G HN 0.188 nan 8.290 nan 0.000 0.516 224 Y N -0.469 119.788 120.300 -0.072 0.000 2.361 224 Y HA 0.568 5.117 4.550 -0.001 0.000 0.332 224 Y C 1.491 177.337 175.900 -0.090 0.000 1.101 224 Y CA -0.782 57.261 58.100 -0.095 0.000 1.137 224 Y CB 1.576 39.976 38.460 -0.100 0.000 1.207 224 Y HN 0.121 nan 8.280 nan 0.000 0.463 225 K N 1.310 121.713 120.400 0.006 0.000 1.995 225 K HA 0.025 4.344 4.320 -0.001 0.000 0.207 225 K C -0.441 176.151 176.600 -0.012 0.000 1.041 225 K CA 1.145 57.417 56.287 -0.025 0.000 0.942 225 K CB -0.140 32.316 32.500 -0.074 0.000 0.731 225 K HN 0.612 nan 8.250 nan 0.000 0.439 226 N N -0.846 117.833 118.700 -0.034 0.000 2.346 226 N HA 0.621 5.360 4.740 -0.001 0.000 0.289 226 N C -1.722 173.762 175.510 -0.043 0.000 1.027 226 N CA -0.404 52.617 53.050 -0.048 0.000 0.864 226 N CB 2.359 40.787 38.487 -0.098 0.000 1.370 226 N HN 0.216 nan 8.380 nan 0.000 0.481 227 A N 0.866 123.661 122.820 -0.041 0.000 2.606 227 A HA 0.936 5.255 4.320 -0.001 0.000 0.293 227 A C -1.644 175.904 177.584 -0.060 0.000 1.082 227 A CA -0.727 51.267 52.037 -0.073 0.000 0.685 227 A CB 1.397 20.306 19.000 -0.153 0.000 1.284 227 A HN 0.678 nan 8.150 nan 0.000 0.408 228 A N 0.470 123.252 122.820 -0.063 0.000 2.408 228 A HA 0.679 4.998 4.320 -0.001 0.000 0.295 228 A C -1.218 176.324 177.584 -0.071 0.000 1.040 228 A CA -0.401 51.607 52.037 -0.050 0.000 0.707 228 A CB 1.284 20.288 19.000 0.006 0.000 1.235 228 A HN 1.466 nan 8.150 nan 0.000 0.418 229 V N 2.780 122.638 119.914 -0.093 0.000 2.513 229 V HA 0.739 4.859 4.120 -0.001 0.000 0.299 229 V C 0.073 176.122 176.094 -0.075 0.000 1.035 229 V CA -0.356 61.891 62.300 -0.088 0.000 0.889 229 V CB 1.395 33.151 31.823 -0.110 0.000 0.988 229 V HN 1.286 nan 8.190 nan 0.000 0.440 230 V N 1.659 121.551 119.914 -0.037 0.000 3.159 230 V HA 0.853 4.973 4.120 -0.001 0.000 0.308 230 V C -1.212 174.908 176.094 0.044 0.000 1.190 230 V CA -0.777 61.515 62.300 -0.013 0.000 1.037 230 V CB 2.128 33.949 31.823 -0.004 0.000 1.060 230 V HN 1.050 nan 8.190 nan 0.000 0.437 231 H N 0.451 119.496 119.070 -0.040 0.000 3.087 231 H HA 0.748 5.304 4.556 -0.001 0.000 0.348 231 H C -0.477 174.847 175.328 -0.007 0.000 1.092 231 H CA 0.447 56.482 56.048 -0.022 0.000 1.285 231 H CB 1.958 31.693 29.762 -0.046 0.000 1.875 231 H HN 1.352 nan 8.280 nan 0.000 0.512 232 G N 2.099 110.537 108.800 -0.604 0.000 2.845 232 G HA2 0.465 4.425 3.960 -0.001 0.000 0.282 232 G HA3 0.465 4.425 3.960 -0.001 0.000 0.282 232 G C 0.400 175.122 174.900 -0.296 0.000 1.546 232 G CA -0.333 44.570 45.100 -0.329 0.000 1.089 232 G HN 1.320 nan 8.290 nan 0.000 0.558 233 G N 0.381 109.070 108.800 -0.185 0.000 2.356 233 G HA2 0.185 4.145 3.960 -0.001 0.000 0.296 233 G HA3 0.185 4.145 3.960 -0.001 0.000 0.296 233 G C 1.423 176.397 174.900 0.124 0.000 1.022 233 G CA 1.453 46.566 45.100 0.021 0.000 0.961 233 G HN 2.491 nan 8.290 nan 0.000 0.510 234 G N -1.618 107.199 108.800 0.029 0.000 2.279 234 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.223 234 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.223 234 G C 0.569 175.507 174.900 0.063 0.000 1.015 234 G CA 0.646 45.843 45.100 0.162 0.000 0.621 234 G HN 0.951 nan 8.290 nan 0.000 0.506 235 M N 2.046 121.584 119.600 -0.103 0.000 2.274 235 M HA 0.357 4.836 4.480 -0.001 0.000 0.344 235 M C 0.244 176.486 176.300 -0.097 0.000 1.161 235 M CA -0.103 55.168 55.300 -0.048 0.000 1.126 235 M CB 0.841 33.436 32.600 -0.008 0.000 1.522 235 M HN 0.299 nan 8.290 nan 0.000 0.461 236 D N 1.747 122.171 120.400 0.039 0.000 3.060 236 D HA 0.164 4.803 4.640 -0.001 0.000 0.245 236 D C -0.438 175.879 176.300 0.028 0.000 1.274 236 D CA 0.027 54.073 54.000 0.078 0.000 0.864 236 D CB 0.008 40.889 40.800 0.136 0.000 1.073 236 D HN 0.385 nan 8.370 nan 0.000 0.473 237 E N -0.894 119.297 120.200 -0.015 0.000 2.460 237 E HA 0.310 4.659 4.350 -0.001 0.000 0.277 237 E C -0.612 175.971 176.600 -0.028 0.000 1.010 237 E CA -1.105 55.291 56.400 -0.008 0.000 0.838 237 E CB 1.766 31.465 29.700 -0.002 0.000 1.448 237 E HN -0.114 nan 8.360 nan 0.000 0.462 238 V N 0.947 120.849 119.914 -0.019 0.000 2.555 238 V HA 0.448 4.567 4.120 -0.001 0.000 0.286 238 V C 0.244 176.309 176.094 -0.049 0.000 1.044 238 V CA -0.023 62.263 62.300 -0.024 0.000 1.026 238 V CB 0.822 32.626 31.823 -0.031 0.000 0.981 238 V HN 0.730 nan 8.190 nan 0.000 0.480 239 A N 4.943 127.737 122.820 -0.043 0.000 2.322 239 A HA 0.829 5.148 4.320 -0.001 0.000 0.327 239 A C 0.430 177.995 177.584 -0.033 0.000 1.134 239 A CA -0.607 51.421 52.037 -0.015 0.000 0.831 239 A CB 1.141 20.105 19.000 -0.059 0.000 1.288 239 A HN 0.958 nan 8.150 nan 0.000 0.472 240 I N -2.031 118.564 120.570 0.042 0.000 4.327 240 I HA 0.197 4.366 4.170 -0.001 0.000 0.331 240 I C 1.184 177.349 176.117 0.080 0.000 1.348 240 I CA 0.224 61.555 61.300 0.051 0.000 1.152 240 I CB -0.113 37.940 38.000 0.089 0.000 1.151 240 I HN 0.813 nan 8.210 nan 0.000 0.410 241 H N 0.845 119.942 119.070 0.044 0.000 2.539 241 H HA 0.318 4.874 4.556 -0.001 0.000 0.269 241 H C 0.106 175.452 175.328 0.029 0.000 0.980 241 H CA 0.767 56.840 56.048 0.041 0.000 1.152 241 H CB 0.279 30.069 29.762 0.046 0.000 1.407 241 H HN 0.360 nan 8.280 nan 0.000 0.564 242 T N 0.677 114.938 114.554 -0.488 0.000 2.722 242 T HA 0.271 4.620 4.350 -0.001 0.000 0.314 242 T C -3.148 171.426 174.700 -0.210 0.000 1.675 242 T CA -1.086 60.798 62.100 -0.360 0.000 1.003 242 T CB 1.623 70.174 68.868 -0.528 0.000 1.602 242 T HN 0.044 nan 8.240 nan 0.000 0.496 243 P HA 0.319 nan 4.420 nan 0.000 0.272 243 P C -0.798 176.481 177.300 -0.035 0.000 1.223 243 P CA 0.003 63.086 63.100 -0.028 0.000 0.784 243 P CB 0.368 32.067 31.700 -0.002 0.000 0.923 244 T N 2.128 116.693 114.554 0.019 0.000 2.779 244 T HA 0.222 4.571 4.350 -0.001 0.000 0.280 244 T C -0.100 174.607 174.700 0.012 0.000 0.987 244 T CA -0.219 61.888 62.100 0.011 0.000 0.966 244 T CB 0.861 69.763 68.868 0.057 0.000 0.933 244 T HN 0.312 nan 8.240 nan 0.000 0.442 245 Q N 3.170 122.975 119.800 0.008 0.000 2.288 245 Q HA 0.484 4.824 4.340 -0.001 0.000 0.258 245 Q C -1.176 174.770 176.000 -0.091 0.000 0.957 245 Q CA -0.097 55.693 55.803 -0.021 0.000 0.919 245 Q CB 0.417 29.173 28.738 0.031 0.000 1.185 245 Q HN 0.470 nan 8.270 nan 0.000 0.408 246 V N 2.361 122.134 119.914 -0.235 0.000 2.876 246 V HA 0.929 5.048 4.120 -0.001 0.000 0.312 246 V C -0.951 174.870 176.094 -0.455 0.000 1.085 246 V CA -0.687 61.388 62.300 -0.376 0.000 0.945 246 V CB 1.994 33.438 31.823 -0.632 0.000 1.017 246 V HN 0.827 nan 8.190 nan 0.000 0.428 247 A N 2.500 125.132 122.820 -0.314 0.000 2.457 247 A HA 0.700 5.019 4.320 -0.001 0.000 0.283 247 A C -0.663 176.827 177.584 -0.156 0.000 1.166 247 A CA -0.451 51.453 52.037 -0.222 0.000 0.740 247 A CB 0.912 19.827 19.000 -0.142 0.000 1.181 247 A HN 0.823 nan 8.150 nan 0.000 0.446 248 E N 2.235 122.381 120.200 -0.090 0.000 2.175 248 E HA 0.497 4.846 4.350 -0.001 0.000 0.278 248 E C -1.504 175.107 176.600 0.018 0.000 0.969 248 E CA -0.694 55.712 56.400 0.010 0.000 0.796 248 E CB 1.293 31.090 29.700 0.161 0.000 1.104 248 E HN 0.599 nan 8.360 nan 0.000 0.395 249 L N 5.235 126.454 121.223 -0.007 0.000 2.282 249 L HA 0.468 4.807 4.340 -0.001 0.000 0.288 249 L C -1.186 175.685 176.870 0.001 0.000 1.033 249 L CA -0.064 54.771 54.840 -0.008 0.000 0.807 249 L CB 0.942 42.984 42.059 -0.027 0.000 1.209 249 L HN 0.624 nan 8.230 nan 0.000 0.423 250 N N 3.417 122.120 118.700 0.005 0.000 2.452 250 N HA 0.257 4.996 4.740 -0.001 0.000 0.277 250 N C -0.952 174.557 175.510 -0.002 0.000 1.078 250 N CA -0.566 52.484 53.050 0.000 0.000 0.947 250 N CB 0.930 39.422 38.487 0.008 0.000 1.655 250 N HN 0.690 nan 8.380 nan 0.000 0.490 251 N N 2.334 121.030 118.700 -0.007 0.000 2.716 251 N HA -0.197 4.542 4.740 -0.001 0.000 0.250 251 N C 0.751 176.258 175.510 -0.004 0.000 1.033 251 N CA 1.606 54.651 53.050 -0.007 0.000 0.727 251 N CB -1.246 37.237 38.487 -0.006 0.000 0.950 251 N HN 1.054 nan 8.380 nan 0.000 0.541 252 G N -0.856 107.942 108.800 -0.003 0.000 2.168 252 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.263 252 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.263 252 G C -0.170 174.729 174.900 -0.001 0.000 0.977 252 G CA 0.973 46.072 45.100 -0.002 0.000 0.659 252 G HN 0.608 nan 8.290 nan 0.000 0.533 253 E N -0.797 119.404 120.200 0.001 0.000 2.266 253 E HA 0.635 4.984 4.350 -0.001 0.000 0.268 253 E C -0.295 176.310 176.600 0.007 0.000 0.879 253 E CA -0.923 55.479 56.400 0.003 0.000 0.762 253 E CB 1.883 31.585 29.700 0.004 0.000 1.199 253 E HN 0.258 nan 8.360 nan 0.000 0.422 254 I N 2.644 123.217 120.570 0.004 0.000 2.321 254 I HA 0.211 4.381 4.170 -0.001 0.000 0.291 254 I C -0.023 176.108 176.117 0.023 0.000 0.998 254 I CA -0.462 60.840 61.300 0.004 0.000 1.227 254 I CB 0.903 38.893 38.000 -0.017 0.000 1.368 254 I HN 0.264 nan 8.210 nan 0.000 0.466 255 E N 4.702 124.938 120.200 0.060 0.000 2.183 255 E HA 0.456 4.806 4.350 -0.001 0.000 0.271 255 E C -1.062 175.608 176.600 0.118 0.000 0.919 255 E CA -0.495 55.974 56.400 0.115 0.000 0.781 255 E CB 2.365 32.171 29.700 0.177 0.000 1.140 255 E HN 0.426 nan 8.360 nan 0.000 0.402 256 S N 2.186 117.946 115.700 0.100 0.000 2.489 256 S HA 0.695 5.165 4.470 -0.001 0.000 0.291 256 S C -0.840 173.848 174.600 0.147 0.000 1.151 256 S CA -0.627 57.576 58.200 0.006 0.000 1.082 256 S CB 0.458 63.650 63.200 -0.014 0.000 1.019 256 S HN 0.485 nan 8.310 nan 0.000 0.492 257 Y N -0.533 119.761 120.300 -0.010 0.000 2.814 257 Y HA 0.544 5.093 4.550 -0.001 0.000 0.348 257 Y C -1.466 174.433 175.900 -0.001 0.000 1.245 257 Y CA -1.343 56.752 58.100 -0.009 0.000 1.086 257 Y CB 0.627 39.077 38.460 -0.017 0.000 1.373 257 Y HN 0.443 nan 8.280 nan 0.000 0.451 258 Q N 1.486 121.401 119.800 0.193 0.000 2.387 258 Q HA 0.766 5.105 4.340 -0.001 0.000 0.273 258 Q C -1.440 174.677 176.000 0.194 0.000 1.089 258 Q CA -1.138 54.732 55.803 0.111 0.000 0.824 258 Q CB 3.339 32.115 28.738 0.065 0.000 1.367 258 Q HN 0.681 nan 8.270 nan 0.000 0.443 259 L N 0.590 121.907 121.223 0.157 0.000 2.319 259 L HA 0.658 4.998 4.340 -0.001 0.000 0.267 259 L C -0.176 176.773 176.870 0.131 0.000 1.011 259 L CA -0.727 54.194 54.840 0.135 0.000 0.818 259 L CB 2.085 44.240 42.059 0.160 0.000 1.316 259 L HN 0.720 nan 8.230 nan 0.000 0.432 260 S N -0.463 115.304 115.700 0.112 0.000 2.632 260 S HA 0.557 5.027 4.470 -0.001 0.000 0.289 260 S C -2.439 172.297 174.600 0.226 0.000 1.115 260 S CA -1.402 56.873 58.200 0.125 0.000 0.889 260 S CB 2.216 65.451 63.200 0.059 0.000 1.116 260 S HN 0.302 nan 8.310 nan 0.000 0.486 261 P HA -0.180 nan 4.420 nan 0.000 0.216 261 P C 1.558 178.996 177.300 0.231 0.000 1.157 261 P CA 1.506 64.745 63.100 0.231 0.000 0.880 261 P CB 0.055 31.814 31.700 0.100 0.000 0.791 262 Q N -0.158 119.715 119.800 0.122 0.000 2.181 262 Q HA -0.186 4.153 4.340 -0.001 0.000 0.205 262 Q C 1.451 177.486 176.000 0.058 0.000 0.980 262 Q CA 1.688 57.537 55.803 0.077 0.000 0.862 262 Q CB -1.122 27.638 28.738 0.037 0.000 0.905 262 Q HN 0.214 nan 8.270 nan 0.000 0.429 263 D N -1.076 119.336 120.400 0.020 0.000 2.309 263 D HA -0.126 4.513 4.640 -0.001 0.000 0.212 263 D C 0.633 176.802 176.300 -0.218 0.000 0.968 263 D CA 0.823 54.742 54.000 -0.135 0.000 0.882 263 D CB -0.033 40.613 40.800 -0.257 0.000 0.918 263 D HN 0.345 nan 8.370 nan 0.000 0.503 264 F N -0.590 119.386 119.950 0.043 0.000 2.721 264 F HA 0.267 4.794 4.527 -0.001 0.000 0.301 264 F C 1.894 177.724 175.800 0.050 0.000 1.096 264 F CA 0.245 58.278 58.000 0.054 0.000 1.308 264 F CB 0.507 39.542 39.000 0.059 0.000 1.086 264 F HN -0.021 nan 8.300 nan 0.000 0.587 265 G N 1.267 110.181 108.800 0.191 0.000 2.143 265 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.248 265 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.248 265 G C 0.018 174.992 174.900 0.123 0.000 0.991 265 G CA -0.057 45.116 45.100 0.122 0.000 0.689 265 G HN 0.258 nan 8.290 nan 0.000 0.522 266 L N 0.327 121.646 121.223 0.160 0.000 2.334 266 L HA 0.489 4.829 4.340 -0.001 0.000 0.275 266 L C 0.731 177.644 176.870 0.072 0.000 1.036 266 L CA -1.267 53.648 54.840 0.125 0.000 0.807 266 L CB 1.198 43.336 42.059 0.131 0.000 1.231 266 L HN 0.029 nan 8.230 nan 0.000 0.438 267 Q N 0.994 120.814 119.800 0.034 0.000 2.421 267 Q HA 0.061 4.401 4.340 -0.001 0.000 0.255 267 Q C -0.068 175.817 176.000 -0.191 0.000 1.013 267 Q CA 0.119 55.839 55.803 -0.139 0.000 0.895 267 Q CB 1.212 29.763 28.738 -0.311 0.000 1.271 267 Q HN 0.531 nan 8.270 nan 0.000 0.460 268 S N 2.590 118.146 115.700 -0.241 0.000 2.464 268 S HA 0.341 4.810 4.470 -0.001 0.000 0.313 268 S C -0.988 173.499 174.600 -0.190 0.000 1.078 268 S CA -0.427 57.698 58.200 -0.126 0.000 1.096 268 S CB -0.357 62.815 63.200 -0.047 0.000 1.032 268 S HN 0.306 nan 8.310 nan 0.000 0.498 269 Y N 2.443 122.782 120.300 0.065 0.000 2.316 269 Y HA 0.359 4.908 4.550 -0.001 0.000 0.324 269 Y C 1.350 177.305 175.900 0.093 0.000 1.267 269 Y CA -0.485 57.652 58.100 0.062 0.000 1.311 269 Y CB 0.758 39.247 38.460 0.048 0.000 1.267 269 Y HN 0.659 nan 8.280 nan 0.000 0.516 270 S N 1.188 117.022 115.700 0.224 0.000 2.600 270 S HA 0.048 4.517 4.470 -0.001 0.000 0.265 270 S C 0.807 175.415 174.600 0.014 0.000 1.325 270 S CA -0.725 57.545 58.200 0.117 0.000 1.002 270 S CB 0.769 64.012 63.200 0.071 0.000 0.921 270 S HN 0.717 nan 8.310 nan 0.000 0.554 271 L N 1.661 122.757 121.223 -0.212 0.000 2.093 271 L HA 0.035 4.375 4.340 -0.001 0.000 0.208 271 L C 1.958 178.751 176.870 -0.128 0.000 1.085 271 L CA 1.796 56.426 54.840 -0.350 0.000 0.755 271 L CB -1.633 40.071 42.059 -0.592 0.000 0.904 271 L HN 0.810 nan 8.230 nan 0.000 0.435 272 N N -0.083 118.573 118.700 -0.074 0.000 2.205 272 N HA -0.125 4.614 4.740 -0.001 0.000 0.186 272 N C 1.628 177.146 175.510 0.013 0.000 1.015 272 N CA 1.315 54.351 53.050 -0.024 0.000 0.862 272 N CB -0.281 38.201 38.487 -0.008 0.000 0.986 272 N HN 0.520 nan 8.380 nan 0.000 0.429 273 A N -0.945 121.897 122.820 0.037 0.000 2.235 273 A HA 0.066 4.385 4.320 -0.001 0.000 0.208 273 A C 1.381 179.047 177.584 0.137 0.000 1.172 273 A CA 0.590 52.666 52.037 0.064 0.000 0.786 273 A CB -0.024 19.014 19.000 0.064 0.000 0.804 273 A HN 0.157 nan 8.150 nan 0.000 0.479 274 L N -1.144 120.127 121.223 0.081 0.000 2.638 274 L HA 0.215 4.554 4.340 -0.001 0.000 0.232 274 L C 1.070 177.912 176.870 -0.048 0.000 1.099 274 L CA 0.462 55.320 54.840 0.030 0.000 0.883 274 L CB -0.491 41.556 42.059 -0.020 0.000 1.136 274 L HN 0.522 nan 8.230 nan 0.000 0.492 275 Q N -0.342 119.456 119.800 -0.004 0.000 2.369 275 Q HA 0.320 4.659 4.340 -0.001 0.000 0.295 275 Q C 0.420 176.406 176.000 -0.023 0.000 1.075 275 Q CA 0.737 56.528 55.803 -0.020 0.000 0.941 275 Q CB 0.701 29.435 28.738 -0.006 0.000 1.260 275 Q HN 0.323 nan 8.270 nan 0.000 0.417 276 G N 0.871 109.647 108.800 -0.039 0.000 2.938 276 G HA2 0.737 4.696 3.960 -0.001 0.000 0.258 276 G HA3 0.737 4.696 3.960 -0.001 0.000 0.258 276 G C -0.601 174.286 174.900 -0.021 0.000 1.356 276 G CA -0.205 44.872 45.100 -0.039 0.000 1.052 276 G HN 0.792 nan 8.290 nan 0.000 0.550 277 G N -1.528 107.259 108.800 -0.022 0.000 3.100 277 G HA2 0.564 4.523 3.960 -0.001 0.000 0.174 277 G HA3 0.564 4.523 3.960 -0.001 0.000 0.174 277 G C 0.349 175.236 174.900 -0.022 0.000 1.136 277 G CA 0.663 45.753 45.100 -0.017 0.000 0.881 277 G HN 1.194 nan 8.290 nan 0.000 0.616 278 T N -0.277 114.266 114.554 -0.020 0.000 2.734 278 T HA 0.299 4.648 4.350 -0.001 0.000 0.314 278 T C -1.546 173.134 174.700 -0.034 0.000 1.057 278 T CA -0.273 61.814 62.100 -0.023 0.000 1.047 278 T CB 1.391 70.248 68.868 -0.018 0.000 0.991 278 T HN 0.076 nan 8.240 nan 0.000 0.540 279 P HA -0.114 nan 4.420 nan 0.000 0.216 279 P C 1.707 178.969 177.300 -0.063 0.000 1.150 279 P CA 0.984 64.047 63.100 -0.061 0.000 0.837 279 P CB 0.021 31.684 31.700 -0.061 0.000 0.786 280 E N 0.617 120.793 120.200 -0.041 0.000 2.072 280 E HA -0.198 4.151 4.350 -0.001 0.000 0.191 280 E C 1.699 178.288 176.600 -0.018 0.000 0.985 280 E CA 1.337 57.721 56.400 -0.027 0.000 0.801 280 E CB -1.103 28.587 29.700 -0.016 0.000 0.750 280 E HN 0.425 nan 8.360 nan 0.000 0.452 281 E N 1.301 121.491 120.200 -0.018 0.000 2.051 281 E HA -0.109 4.240 4.350 -0.001 0.000 0.192 281 E C 2.129 178.722 176.600 -0.011 0.000 0.991 281 E CA 0.748 57.143 56.400 -0.009 0.000 0.799 281 E CB -0.234 29.462 29.700 -0.008 0.000 0.748 281 E HN 0.287 nan 8.360 nan 0.000 0.449 282 N N 1.000 119.681 118.700 -0.033 0.000 2.094 282 N HA -0.206 4.534 4.740 -0.001 0.000 0.191 282 N C 1.955 177.433 175.510 -0.054 0.000 1.023 282 N CA 0.883 53.902 53.050 -0.052 0.000 0.857 282 N CB -0.181 38.259 38.487 -0.077 0.000 1.013 282 N HN 0.129 nan 8.380 nan 0.000 0.426 283 R N 1.524 121.982 120.500 -0.070 0.000 2.075 283 R HA -0.111 4.228 4.340 -0.001 0.000 0.232 283 R C 0.845 177.225 176.300 0.134 0.000 1.126 283 R CA 1.471 57.534 56.100 -0.062 0.000 0.963 283 R CB -0.204 30.044 30.300 -0.086 0.000 0.858 283 R HN 0.186 nan 8.270 nan 0.000 0.435 284 D N 0.642 121.087 120.400 0.075 0.000 2.149 284 D HA -0.087 4.552 4.640 -0.001 0.000 0.201 284 D C 2.099 178.425 176.300 0.044 0.000 0.972 284 D CA 0.934 54.971 54.000 0.061 0.000 0.835 284 D CB -0.134 40.679 40.800 0.021 0.000 0.966 284 D HN 0.318 nan 8.370 nan 0.000 0.476 285 I N 0.912 121.511 120.570 0.048 0.000 2.163 285 I HA -0.237 3.933 4.170 -0.001 0.000 0.243 285 I C 2.413 178.578 176.117 0.080 0.000 1.085 285 I CA 0.702 62.043 61.300 0.067 0.000 1.347 285 I CB -0.085 37.952 38.000 0.062 0.000 1.044 285 I HN 0.035 nan 8.210 nan 0.000 0.408 286 L N 0.408 121.691 121.223 0.100 0.000 2.201 286 L HA -0.174 4.165 4.340 -0.001 0.000 0.212 286 L C 2.735 179.707 176.870 0.169 0.000 1.105 286 L CA 1.703 56.638 54.840 0.158 0.000 0.775 286 L CB -1.095 41.098 42.059 0.223 0.000 0.913 286 L HN 0.263 nan 8.230 nan 0.000 0.440 287 A N 0.051 122.947 122.820 0.127 0.000 1.841 287 A HA -0.195 4.125 4.320 -0.001 0.000 0.214 287 A C 2.337 179.728 177.584 -0.322 0.000 1.195 287 A CA 1.078 52.997 52.037 -0.196 0.000 0.611 287 A CB -0.443 18.416 19.000 -0.234 0.000 0.835 287 A HN 0.293 nan 8.150 nan 0.000 0.443 288 R N -0.981 119.408 120.500 -0.184 0.000 2.096 288 R HA -0.183 4.156 4.340 -0.001 0.000 0.240 288 R C 2.149 178.387 176.300 -0.103 0.000 1.139 288 R CA 1.593 57.599 56.100 -0.157 0.000 0.952 288 R CB -0.837 29.410 30.300 -0.088 0.000 0.854 288 R HN 0.501 nan 8.270 nan 0.000 0.436 289 L N 1.339 122.546 121.223 -0.027 0.000 1.955 289 L HA -0.170 4.169 4.340 -0.001 0.000 0.213 289 L C 2.086 178.959 176.870 0.004 0.000 1.072 289 L CA 1.748 56.597 54.840 0.015 0.000 0.755 289 L CB -0.616 41.489 42.059 0.078 0.000 0.888 289 L HN 0.135 nan 8.230 nan 0.000 0.432 290 L N -0.892 120.344 121.223 0.022 0.000 2.261 290 L HA -0.218 4.121 4.340 -0.001 0.000 0.216 290 L C 2.374 179.262 176.870 0.030 0.000 1.114 290 L CA 1.064 55.940 54.840 0.060 0.000 0.777 290 L CB -0.482 41.655 42.059 0.131 0.000 0.910 290 L HN 0.497 nan 8.230 nan 0.000 0.440 291 Q N -0.444 119.297 119.800 -0.098 0.000 2.425 291 Q HA 0.110 4.449 4.340 -0.001 0.000 0.204 291 Q C 1.198 177.153 176.000 -0.075 0.000 0.933 291 Q CA 0.511 56.234 55.803 -0.133 0.000 0.939 291 Q CB 0.537 29.066 28.738 -0.348 0.000 1.044 291 Q HN 0.536 nan 8.270 nan 0.000 0.513 292 G N 1.561 110.330 108.800 -0.052 0.000 2.165 292 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.226 292 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.226 292 G C 0.279 175.147 174.900 -0.054 0.000 1.035 292 G CA 0.237 45.315 45.100 -0.037 0.000 0.744 292 G HN 0.297 nan 8.290 nan 0.000 0.501 293 K N -0.472 119.885 120.400 -0.072 0.000 2.533 293 K HA 0.349 4.669 4.320 -0.001 0.000 0.202 293 K C 1.449 178.003 176.600 -0.078 0.000 1.096 293 K CA 0.073 56.313 56.287 -0.078 0.000 1.056 293 K CB 1.222 33.664 32.500 -0.097 0.000 0.890 293 K HN 0.395 nan 8.250 nan 0.000 0.552 294 G N 0.725 109.485 108.800 -0.067 0.000 2.510 294 G HA2 0.122 4.082 3.960 -0.001 0.000 0.280 294 G HA3 0.122 4.082 3.960 -0.001 0.000 0.280 294 G C -0.561 174.250 174.900 -0.147 0.000 1.386 294 G CA -0.449 44.606 45.100 -0.074 0.000 1.047 294 G HN -0.026 nan 8.290 nan 0.000 0.527 295 D N -0.644 119.583 120.400 -0.288 0.000 2.362 295 D HA 0.402 5.041 4.640 -0.001 0.000 0.242 295 D C 1.378 177.475 176.300 -0.338 0.000 1.132 295 D CA 0.439 54.186 54.000 -0.422 0.000 0.907 295 D CB 1.440 41.727 40.800 -0.854 0.000 1.195 295 D HN 0.345 nan 8.370 nan 0.000 0.429 296 A N 1.998 124.614 122.820 -0.340 0.000 1.877 296 A HA -0.109 4.211 4.320 -0.001 0.000 0.216 296 A C 2.069 179.329 177.584 -0.540 0.000 1.186 296 A CA 2.090 53.914 52.037 -0.354 0.000 0.620 296 A CB -0.959 17.846 19.000 -0.324 0.000 0.822 296 A HN 0.611 nan 8.150 nan 0.000 0.443 297 A N -0.366 121.974 122.820 -0.799 0.000 1.873 297 A HA -0.272 4.047 4.320 -0.001 0.000 0.218 297 A C 1.942 179.457 177.584 -0.116 0.000 1.193 297 A CA 1.905 53.566 52.037 -0.627 0.000 0.629 297 A CB -1.294 17.501 19.000 -0.342 0.000 0.826 297 A HN 0.789 nan 8.150 nan 0.000 0.447 298 H N -0.861 118.094 119.070 -0.192 0.000 2.319 298 H HA -0.092 4.463 4.556 -0.001 0.000 0.299 298 H C 2.585 177.867 175.328 -0.076 0.000 1.092 298 H CA 0.810 56.797 56.048 -0.101 0.000 1.302 298 H CB -0.086 29.628 29.762 -0.080 0.000 1.373 298 H HN 0.584 nan 8.280 nan 0.000 0.497 299 A N 1.232 124.076 122.820 0.041 0.000 1.877 299 A HA -0.210 4.109 4.320 -0.001 0.000 0.216 299 A C 2.316 179.907 177.584 0.011 0.000 1.186 299 A CA 1.635 53.681 52.037 0.016 0.000 0.620 299 A CB -0.452 18.541 19.000 -0.012 0.000 0.822 299 A HN 0.208 nan 8.150 nan 0.000 0.443 300 R N -1.042 119.457 120.500 -0.002 0.000 2.083 300 R HA -0.129 4.210 4.340 -0.001 0.000 0.237 300 R C 2.836 179.140 176.300 0.007 0.000 1.137 300 R CA 2.368 58.491 56.100 0.038 0.000 0.951 300 R CB -0.879 29.503 30.300 0.136 0.000 0.851 300 R HN 0.637 nan 8.270 nan 0.000 0.434 301 Q N -0.204 119.605 119.800 0.014 0.000 2.170 301 Q HA -0.054 4.286 4.340 -0.001 0.000 0.203 301 Q C 2.233 178.207 176.000 -0.043 0.000 0.976 301 Q CA 1.930 57.725 55.803 -0.014 0.000 0.858 301 Q CB -0.784 27.962 28.738 0.014 0.000 0.907 301 Q HN 0.287 nan 8.270 nan 0.000 0.433 302 V N 0.618 120.524 119.914 -0.013 0.000 2.379 302 V HA -0.128 3.991 4.120 -0.001 0.000 0.245 302 V C 2.880 178.965 176.094 -0.015 0.000 1.044 302 V CA 1.536 63.836 62.300 -0.001 0.000 1.036 302 V CB -1.020 30.821 31.823 0.030 0.000 0.664 302 V HN 0.738 nan 8.190 nan 0.000 0.453 303 A N 0.269 123.080 122.820 -0.016 0.000 1.917 303 A HA -0.207 4.112 4.320 -0.001 0.000 0.219 303 A C 2.413 179.952 177.584 -0.075 0.000 1.182 303 A CA 2.357 54.388 52.037 -0.011 0.000 0.633 303 A CB -0.801 18.205 19.000 0.010 0.000 0.819 303 A HN 0.584 nan 8.150 nan 0.000 0.448 304 A N -0.117 122.564 122.820 -0.231 0.000 1.930 304 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 304 A C 1.890 179.258 177.584 -0.360 0.000 1.175 304 A CA 1.913 53.567 52.037 -0.637 0.000 0.627 304 A CB -0.658 17.813 19.000 -0.880 0.000 0.815 304 A HN 0.616 nan 8.150 nan 0.000 0.443 305 N N -0.391 118.215 118.700 -0.155 0.000 2.216 305 N HA -0.053 4.686 4.740 -0.001 0.000 0.183 305 N C 1.418 176.955 175.510 0.046 0.000 1.017 305 N CA 1.263 54.295 53.050 -0.031 0.000 0.861 305 N CB -0.177 38.304 38.487 -0.009 0.000 0.986 305 N HN 0.221 nan 8.380 nan 0.000 0.428 306 V N 0.812 120.752 119.914 0.044 0.000 2.427 306 V HA -0.147 3.972 4.120 -0.001 0.000 0.248 306 V C 2.240 178.407 176.094 0.122 0.000 1.051 306 V CA 1.700 64.047 62.300 0.079 0.000 1.048 306 V CB -0.943 30.918 31.823 0.062 0.000 0.666 306 V HN 0.331 nan 8.190 nan 0.000 0.456 307 A N -0.436 122.471 122.820 0.145 0.000 1.908 307 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 307 A C 2.286 180.047 177.584 0.294 0.000 1.181 307 A CA 1.895 54.083 52.037 0.251 0.000 0.627 307 A CB -0.491 18.752 19.000 0.405 0.000 0.818 307 A HN 0.464 nan 8.150 nan 0.000 0.445 308 L N -1.123 120.293 121.223 0.322 0.000 2.109 308 L HA -0.091 4.249 4.340 -0.001 0.000 0.207 308 L C 2.485 179.479 176.870 0.207 0.000 1.086 308 L CA 1.364 56.374 54.840 0.284 0.000 0.760 308 L CB -0.308 41.922 42.059 0.286 0.000 0.910 308 L HN 0.478 nan 8.230 nan 0.000 0.437 309 L N 0.465 121.803 121.223 0.192 0.000 1.971 309 L HA -0.271 4.068 4.340 -0.001 0.000 0.215 309 L C 2.320 179.377 176.870 0.312 0.000 1.072 309 L CA 1.971 56.942 54.840 0.217 0.000 0.758 309 L CB -0.673 41.505 42.059 0.198 0.000 0.889 309 L HN 0.180 nan 8.230 nan 0.000 0.433 310 L N -0.459 120.924 121.223 0.267 0.000 2.349 310 L HA -0.248 4.092 4.340 -0.001 0.000 0.220 310 L C 2.538 179.578 176.870 0.284 0.000 1.130 310 L CA 1.368 56.382 54.840 0.289 0.000 0.791 310 L CB -0.797 41.348 42.059 0.143 0.000 0.918 310 L HN 0.413 nan 8.230 nan 0.000 0.444 311 K N 1.001 121.527 120.400 0.210 0.000 2.211 311 K HA -0.122 4.198 4.320 -0.001 0.000 0.203 311 K C 1.953 178.624 176.600 0.118 0.000 1.050 311 K CA 0.880 57.253 56.287 0.143 0.000 0.945 311 K CB 0.036 32.608 32.500 0.119 0.000 0.732 311 K HN 0.341 nan 8.250 nan 0.000 0.451 312 L N 0.038 121.330 121.223 0.115 0.000 2.465 312 L HA -0.037 4.303 4.340 -0.001 0.000 0.224 312 L C 0.715 177.482 176.870 -0.171 0.000 1.145 312 L CA 0.495 55.305 54.840 -0.049 0.000 0.834 312 L CB -0.068 41.912 42.059 -0.132 0.000 0.944 312 L HN 0.082 nan 8.230 nan 0.000 0.451 313 F N -0.066 119.908 119.950 0.039 0.000 2.819 313 F HA 0.334 4.861 4.527 -0.001 0.000 0.294 313 F C 1.575 177.393 175.800 0.030 0.000 1.166 313 F CA 0.079 58.101 58.000 0.038 0.000 1.374 313 F CB 0.144 39.171 39.000 0.045 0.000 0.956 313 F HN 0.099 nan 8.300 nan 0.000 0.509 314 G N -0.231 108.646 108.800 0.128 0.000 2.168 314 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.263 314 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.263 314 G C 0.293 175.239 174.900 0.076 0.000 0.977 314 G CA -0.183 44.967 45.100 0.083 0.000 0.659 314 G HN 0.265 nan 8.290 nan 0.000 0.533 315 Q N 0.790 120.653 119.800 0.104 0.000 2.441 315 Q HA 0.326 4.665 4.340 -0.001 0.000 0.234 315 Q C 0.270 176.295 176.000 0.042 0.000 1.078 315 Q CA -0.304 55.541 55.803 0.069 0.000 0.907 315 Q CB 1.116 29.910 28.738 0.094 0.000 1.269 315 Q HN 0.314 nan 8.270 nan 0.000 0.502 316 D N 0.456 120.854 120.400 -0.003 0.000 2.347 316 D HA -0.074 4.565 4.640 -0.001 0.000 0.213 316 D C 0.210 176.475 176.300 -0.058 0.000 0.985 316 D CA 0.542 54.525 54.000 -0.030 0.000 0.879 316 D CB 0.412 41.184 40.800 -0.046 0.000 0.919 316 D HN 0.280 nan 8.370 nan 0.000 0.526 317 N N 1.339 119.991 118.700 -0.081 0.000 2.469 317 N HA 0.070 4.810 4.740 -0.001 0.000 0.239 317 N C 1.132 176.651 175.510 0.015 0.000 1.053 317 N CA -0.094 52.895 53.050 -0.101 0.000 0.937 317 N CB 0.796 39.081 38.487 -0.337 0.000 1.163 317 N HN 0.042 nan 8.380 nan 0.000 0.509 318 L N 2.971 124.193 121.223 -0.001 0.000 2.131 318 L HA -0.096 4.243 4.340 -0.001 0.000 0.210 318 L C 2.320 179.281 176.870 0.151 0.000 1.092 318 L CA 0.966 55.829 54.840 0.039 0.000 0.759 318 L CB -0.130 41.795 42.059 -0.223 0.000 0.903 318 L HN 0.459 nan 8.230 nan 0.000 0.435 319 R N -0.959 119.627 120.500 0.144 0.000 2.081 319 R HA -0.149 4.191 4.340 -0.001 0.000 0.235 319 R C 2.333 178.757 176.300 0.207 0.000 1.131 319 R CA 1.322 57.532 56.100 0.183 0.000 0.960 319 R CB -0.299 30.100 30.300 0.165 0.000 0.856 319 R HN 0.373 nan 8.270 nan 0.000 0.436 320 H N 0.203 119.305 119.070 0.054 0.000 2.326 320 H HA -0.010 4.545 4.556 -0.001 0.000 0.301 320 H C 1.853 177.221 175.328 0.067 0.000 1.081 320 H CA 1.374 57.452 56.048 0.051 0.000 1.334 320 H CB -0.288 29.496 29.762 0.036 0.000 1.385 320 H HN 0.156 nan 8.280 nan 0.000 0.504 321 N N 0.598 119.432 118.700 0.224 0.000 2.061 321 N HA -0.164 4.575 4.740 -0.001 0.000 0.193 321 N C 2.027 177.631 175.510 0.157 0.000 1.030 321 N CA 1.453 54.605 53.050 0.169 0.000 0.856 321 N CB -0.693 37.899 38.487 0.175 0.000 1.023 321 N HN 0.422 nan 8.380 nan 0.000 0.424 322 A N 0.581 123.518 122.820 0.196 0.000 1.933 322 A HA -0.172 4.147 4.320 -0.001 0.000 0.218 322 A C 2.259 179.905 177.584 0.104 0.000 1.175 322 A CA 1.527 53.662 52.037 0.164 0.000 0.628 322 A CB -0.599 18.541 19.000 0.234 0.000 0.814 322 A HN 0.235 nan 8.150 nan 0.000 0.444 323 Q N -0.746 119.107 119.800 0.089 0.000 2.084 323 Q HA -0.123 4.217 4.340 -0.001 0.000 0.202 323 Q C 1.885 177.908 176.000 0.039 0.000 0.978 323 Q CA 1.600 57.429 55.803 0.043 0.000 0.844 323 Q CB -0.457 28.276 28.738 -0.008 0.000 0.898 323 Q HN 0.551 nan 8.270 nan 0.000 0.426 324 L N -0.034 121.222 121.223 0.053 0.000 2.046 324 L HA -0.029 4.311 4.340 -0.001 0.000 0.208 324 L C 1.990 178.886 176.870 0.043 0.000 1.077 324 L CA 2.247 57.114 54.840 0.046 0.000 0.747 324 L CB -1.104 40.989 42.059 0.057 0.000 0.896 324 L HN 0.209 nan 8.230 nan 0.000 0.432 325 A N -0.591 122.261 122.820 0.054 0.000 1.933 325 A HA -0.159 4.161 4.320 -0.001 0.000 0.218 325 A C 2.269 179.878 177.584 0.041 0.000 1.175 325 A CA 1.971 54.037 52.037 0.049 0.000 0.628 325 A CB -0.833 18.200 19.000 0.055 0.000 0.814 325 A HN 0.520 nan 8.150 nan 0.000 0.444 326 L N -0.902 120.345 121.223 0.040 0.000 2.109 326 L HA -0.160 4.180 4.340 -0.001 0.000 0.207 326 L C 2.512 179.397 176.870 0.024 0.000 1.086 326 L CA 1.477 56.336 54.840 0.032 0.000 0.760 326 L CB -0.511 41.569 42.059 0.034 0.000 0.910 326 L HN 0.465 nan 8.230 nan 0.000 0.437 327 E N -0.726 119.488 120.200 0.023 0.000 2.208 327 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 327 E C 2.026 178.637 176.600 0.019 0.000 0.988 327 E CA 1.390 57.800 56.400 0.017 0.000 0.828 327 E CB -0.036 29.672 29.700 0.014 0.000 0.763 327 E HN 0.405 nan 8.360 nan 0.000 0.478 328 T N 1.237 115.807 114.554 0.026 0.000 2.857 328 T HA -0.056 4.293 4.350 -0.001 0.000 0.266 328 T C 1.949 176.670 174.700 0.034 0.000 1.048 328 T CA 0.701 62.819 62.100 0.030 0.000 1.139 328 T CB -0.052 68.836 68.868 0.034 0.000 0.874 328 T HN 0.101 nan 8.240 nan 0.000 0.455 329 I N 1.554 122.144 120.570 0.034 0.000 2.202 329 I HA -0.150 4.019 4.170 -0.001 0.000 0.242 329 I C 2.765 178.893 176.117 0.019 0.000 1.091 329 I CA 1.231 62.551 61.300 0.033 0.000 1.368 329 I CB -0.374 37.645 38.000 0.032 0.000 1.058 329 I HN 0.239 nan 8.210 nan 0.000 0.410 330 R N 0.584 121.090 120.500 0.011 0.000 2.241 330 R HA -0.116 4.223 4.340 -0.001 0.000 0.224 330 R C 2.108 178.409 176.300 0.002 0.000 1.101 330 R CA 1.533 57.634 56.100 0.001 0.000 0.995 330 R CB -0.634 29.665 30.300 -0.001 0.000 0.870 330 R HN 0.232 nan 8.270 nan 0.000 0.463 331 S N -0.015 115.691 115.700 0.010 0.000 2.453 331 S HA 0.024 4.493 4.470 -0.001 0.000 0.231 331 S C 1.603 176.212 174.600 0.015 0.000 1.005 331 S CA 1.108 59.315 58.200 0.012 0.000 0.949 331 S CB -0.405 62.805 63.200 0.016 0.000 0.774 331 S HN 0.753 nan 8.310 nan 0.000 0.510 332 G N 0.160 108.973 108.800 0.022 0.000 2.212 332 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.266 332 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.266 332 G C 1.130 176.067 174.900 0.062 0.000 0.978 332 G CA 1.371 46.491 45.100 0.034 0.000 0.632 332 G HN 1.071 nan 8.290 nan 0.000 0.537 333 T N -1.660 112.923 114.554 0.048 0.000 2.881 333 T HA 0.276 4.625 4.350 -0.001 0.000 0.270 333 T C 2.510 177.246 174.700 0.059 0.000 1.068 333 T CA 2.019 64.147 62.100 0.046 0.000 1.131 333 T CB -0.402 68.486 68.868 0.034 0.000 0.871 333 T HN 1.466 nan 8.240 nan 0.000 0.479 334 A N 0.749 123.619 122.820 0.082 0.000 1.978 334 A HA 0.072 4.391 4.320 -0.001 0.000 0.220 334 A C 1.967 179.576 177.584 0.042 0.000 1.170 334 A CA 1.326 53.430 52.037 0.112 0.000 0.636 334 A CB -1.071 18.013 19.000 0.139 0.000 0.810 334 A HN 0.552 nan 8.150 nan 0.000 0.448 335 F N 0.659 120.537 119.950 -0.120 0.000 2.367 335 F HA -0.001 4.525 4.527 -0.001 0.000 0.298 335 F C 2.138 177.814 175.800 -0.206 0.000 1.094 335 F CA 1.251 59.107 58.000 -0.241 0.000 1.409 335 F CB 0.060 38.923 39.000 -0.228 0.000 1.064 335 F HN 0.226 nan 8.300 nan 0.000 0.528 336 E N 0.316 120.466 120.200 -0.083 0.000 2.077 336 E HA -0.206 4.144 4.350 -0.001 0.000 0.193 336 E C 2.319 178.823 176.600 -0.160 0.000 0.989 336 E CA 1.046 57.378 56.400 -0.114 0.000 0.800 336 E CB -0.429 29.260 29.700 -0.019 0.000 0.746 336 E HN 0.447 nan 8.360 nan 0.000 0.452 337 R N 0.519 120.971 120.500 -0.080 0.000 2.148 337 R HA -0.059 4.280 4.340 -0.001 0.000 0.227 337 R C 2.452 178.727 176.300 -0.041 0.000 1.103 337 R CA 0.529 56.638 56.100 0.015 0.000 0.983 337 R CB -0.101 30.303 30.300 0.173 0.000 0.874 337 R HN 0.000 nan 8.270 nan 0.000 0.451 338 V N 0.200 119.895 119.914 -0.365 0.000 2.237 338 V HA -0.272 3.847 4.120 -0.001 0.000 0.245 338 V C 2.103 177.912 176.094 -0.475 0.000 1.046 338 V CA 2.308 64.209 62.300 -0.665 0.000 1.007 338 V CB -0.579 30.507 31.823 -1.229 0.000 0.638 338 V HN 0.385 nan 8.190 nan 0.000 0.445 339 T N 0.460 114.646 114.554 -0.614 0.000 2.699 339 T HA -0.227 4.123 4.350 -0.001 0.000 0.268 339 T C 2.011 176.596 174.700 -0.192 0.000 1.036 339 T CA 1.742 63.598 62.100 -0.406 0.000 1.147 339 T CB -0.515 68.121 68.868 -0.387 0.000 0.862 339 T HN 0.576 nan 8.240 nan 0.000 0.446 340 A N 1.251 123.986 122.820 -0.141 0.000 1.902 340 A HA 0.019 4.338 4.320 -0.001 0.000 0.217 340 A C 2.313 179.892 177.584 -0.010 0.000 1.181 340 A CA 1.071 53.075 52.037 -0.054 0.000 0.623 340 A CB -0.860 18.124 19.000 -0.026 0.000 0.818 340 A HN 0.457 nan 8.150 nan 0.000 0.443 341 L N -0.768 120.469 121.223 0.022 0.000 2.083 341 L HA -0.191 4.148 4.340 -0.001 0.000 0.209 341 L C 2.876 179.779 176.870 0.055 0.000 1.083 341 L CA 1.643 56.535 54.840 0.087 0.000 0.752 341 L CB -0.636 41.549 42.059 0.209 0.000 0.899 341 L HN 0.461 nan 8.230 nan 0.000 0.433 342 A N -0.277 122.543 122.820 0.001 0.000 1.930 342 A HA -0.131 4.189 4.320 -0.001 0.000 0.217 342 A C 2.326 179.909 177.584 -0.001 0.000 1.175 342 A CA 1.383 53.418 52.037 -0.004 0.000 0.627 342 A CB -0.639 18.329 19.000 -0.053 0.000 0.815 342 A HN 0.499 nan 8.150 nan 0.000 0.443 343 A N -0.710 122.101 122.820 -0.015 0.000 2.225 343 A HA 0.006 4.325 4.320 -0.001 0.000 0.215 343 A C 1.419 179.009 177.584 0.011 0.000 1.164 343 A CA 0.645 52.677 52.037 -0.008 0.000 0.710 343 A CB -0.233 18.757 19.000 -0.017 0.000 0.780 343 A HN 0.583 nan 8.150 nan 0.000 0.473 344 R N 0.000 120.515 120.500 0.026 0.000 2.786 344 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 344 R CA 0.000 56.123 56.100 0.038 0.000 0.921 344 R CB 0.000 30.330 30.300 0.049 0.000 0.687 344 R HN 0.000 nan 8.270 nan 0.000 0.535