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 3bwh_1_A DATA FIRST_RESID 1 DATA SEQUENCE NVRFDLSSAT SSSYKTFIKN LREALPKDGK VYDIPVLLST VMDSRRFILI DATA SEQUENCE DLVNYDGQSI TAAIDVLNVY IVAYSTGTVS YFFQQVPAQA PKLLFKGTQQ DATA SEQUENCE RTLPYTGNYE NLQTAAKKLR ENIELGLPAL DSAITTLFHY NAEAAASALL DATA SEQUENCE VLIQTTSEAA RFRYIELQIA NNVGTKFKPS QTIISLENNW SALSKQIQIA DATA SEQUENCE KNKNGQFETP VILIDPQGNR VQITNVTSNV VTQNIQLLLN IGAT 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 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.583 175.510 0.122 0.000 1.280 1 N CA 0.000 53.112 53.050 0.104 0.000 0.885 1 N CB 0.000 38.560 38.487 0.122 0.000 1.341 2 V N 1.466 121.465 119.914 0.143 0.000 2.557 2 V HA 0.073 4.194 4.120 0.000 0.000 0.301 2 V C 0.912 177.180 176.094 0.290 0.000 1.026 2 V CA 0.549 62.969 62.300 0.201 0.000 1.137 2 V CB -0.147 31.779 31.823 0.173 0.000 0.917 2 V HN 0.542 nan 8.190 nan 0.000 0.484 3 R N 4.284 124.950 120.500 0.277 0.000 2.628 3 R HA 0.533 4.873 4.340 0.000 0.000 0.288 3 R C -1.838 174.509 176.300 0.078 0.000 0.980 3 R CA -0.699 55.497 56.100 0.159 0.000 0.891 3 R CB 1.633 31.979 30.300 0.076 0.000 1.188 3 R HN 0.534 nan 8.270 nan 0.000 0.450 4 F N 5.098 124.807 119.950 -0.402 0.000 2.477 4 F HA 0.352 4.879 4.527 -0.000 0.000 0.335 4 F C -1.020 174.595 175.800 -0.309 0.000 1.130 4 F CA -1.091 56.568 58.000 -0.568 0.000 0.948 4 F CB 1.249 39.458 39.000 -1.319 0.000 1.154 4 F HN 0.539 nan 8.300 nan 0.000 0.439 5 D N 5.740 125.658 120.400 -0.804 0.000 2.256 5 D HA 0.192 4.833 4.640 0.000 0.000 0.246 5 D C 0.230 176.036 176.300 -0.824 0.000 1.042 5 D CA -0.506 53.119 54.000 -0.624 0.000 0.841 5 D CB 2.256 42.859 40.800 -0.328 0.000 1.223 5 D HN 0.440 nan 8.370 nan 0.000 0.470 6 L N 2.249 123.138 121.223 -0.557 0.000 2.313 6 L HA -0.139 4.201 4.340 0.000 0.000 0.214 6 L C 2.705 179.516 176.870 -0.098 0.000 1.119 6 L CA 1.287 55.888 54.840 -0.397 0.000 0.809 6 L CB -0.868 40.868 42.059 -0.538 0.000 0.933 6 L HN 0.635 nan 8.230 nan 0.000 0.449 7 S N -1.268 114.380 115.700 -0.086 0.000 2.400 7 S HA -0.166 4.304 4.470 0.000 0.000 0.232 7 S C 1.757 176.338 174.600 -0.030 0.000 1.025 7 S CA 1.291 59.489 58.200 -0.003 0.000 0.993 7 S CB -0.616 62.563 63.200 -0.035 0.000 0.808 7 S HN 0.506 nan 8.310 nan 0.000 0.478 8 S N 0.578 116.221 115.700 -0.095 0.000 2.593 8 S HA 0.678 5.149 4.470 0.000 0.000 0.236 8 S C 0.446 175.018 174.600 -0.048 0.000 0.991 8 S CA -0.166 57.997 58.200 -0.062 0.000 0.963 8 S CB -0.061 63.102 63.200 -0.062 0.000 0.865 8 S HN 0.734 nan 8.310 nan 0.000 0.488 9 A N 2.385 125.160 122.820 -0.076 0.000 2.524 9 A HA 0.518 4.838 4.320 0.000 0.000 0.250 9 A C 0.745 178.408 177.584 0.132 0.000 1.078 9 A CA 0.363 52.418 52.037 0.030 0.000 0.761 9 A CB -0.307 18.726 19.000 0.055 0.000 1.012 9 A HN 0.760 nan 8.150 nan 0.000 0.500 10 T N -1.141 113.533 114.554 0.200 0.000 2.865 10 T HA 0.489 4.839 4.350 0.000 0.000 0.294 10 T C 1.078 175.905 174.700 0.211 0.000 1.119 10 T CA 0.144 62.341 62.100 0.162 0.000 1.007 10 T CB 1.187 70.125 68.868 0.116 0.000 1.225 10 T HN 0.758 nan 8.240 nan 0.000 0.515 11 S N 0.326 116.116 115.700 0.149 0.000 2.370 11 S HA -0.136 4.335 4.470 0.000 0.000 0.226 11 S C 2.039 176.747 174.600 0.181 0.000 1.033 11 S CA 2.211 60.505 58.200 0.155 0.000 1.011 11 S CB -1.079 62.175 63.200 0.090 0.000 0.852 11 S HN 0.687 nan 8.310 nan 0.000 0.457 12 S N 1.154 116.939 115.700 0.141 0.000 2.368 12 S HA -0.087 4.383 4.470 0.000 0.000 0.224 12 S C 2.266 176.961 174.600 0.160 0.000 1.029 12 S CA 1.415 59.688 58.200 0.123 0.000 0.988 12 S CB -0.538 62.716 63.200 0.089 0.000 0.838 12 S HN 0.867 nan 8.310 nan 0.000 0.462 13 S N 0.631 116.463 115.700 0.219 0.000 2.406 13 S HA -0.112 4.358 4.470 0.000 0.000 0.228 13 S C 1.762 176.612 174.600 0.416 0.000 1.020 13 S CA 0.760 59.135 58.200 0.291 0.000 0.965 13 S CB -0.696 62.674 63.200 0.283 0.000 0.798 13 S HN 0.570 nan 8.310 nan 0.000 0.488 14 Y N 2.582 123.045 120.300 0.270 0.000 2.163 14 Y HA 0.064 4.615 4.550 0.000 0.000 0.288 14 Y C 2.173 178.094 175.900 0.035 0.000 1.136 14 Y CA 1.639 59.731 58.100 -0.012 0.000 1.147 14 Y CB -0.416 37.979 38.460 -0.108 0.000 0.987 14 Y HN 0.178 nan 8.280 nan 0.000 0.509 15 K N -0.780 119.609 120.400 -0.019 0.000 2.063 15 K HA -0.155 4.166 4.320 0.000 0.000 0.208 15 K C 1.986 178.526 176.600 -0.099 0.000 1.048 15 K CA 1.964 58.188 56.287 -0.106 0.000 0.928 15 K CB -0.384 32.123 32.500 0.011 0.000 0.713 15 K HN 0.278 nan 8.250 nan 0.000 0.442 16 T N 1.155 115.716 114.554 0.011 0.000 2.746 16 T HA -0.155 4.195 4.350 0.000 0.000 0.267 16 T C 1.442 176.165 174.700 0.039 0.000 1.039 16 T CA 1.226 63.348 62.100 0.038 0.000 1.142 16 T CB -0.338 68.589 68.868 0.098 0.000 0.866 16 T HN 0.219 nan 8.240 nan 0.000 0.444 17 F N 2.231 122.126 119.950 -0.092 0.000 2.095 17 F HA -0.114 4.413 4.527 0.000 0.000 0.298 17 F C 1.887 177.561 175.800 -0.211 0.000 1.104 17 F CA 1.004 58.937 58.000 -0.112 0.000 1.232 17 F CB -0.494 38.424 39.000 -0.137 0.000 0.987 17 F HN 0.018 nan 8.300 nan 0.000 0.475 18 I N 0.913 121.114 120.570 -0.615 0.000 2.315 18 I HA -0.257 3.913 4.170 0.000 0.000 0.248 18 I C 2.434 178.318 176.117 -0.388 0.000 1.117 18 I CA 1.451 62.354 61.300 -0.662 0.000 1.404 18 I CB -1.471 36.177 38.000 -0.588 0.000 1.071 18 I HN 0.275 nan 8.210 nan 0.000 0.419 19 K N 1.173 121.425 120.400 -0.247 0.000 2.032 19 K HA -0.214 4.106 4.320 0.000 0.000 0.209 19 K C 1.813 178.331 176.600 -0.138 0.000 1.048 19 K CA 1.699 57.897 56.287 -0.147 0.000 0.927 19 K CB 0.018 32.468 32.500 -0.082 0.000 0.712 19 K HN 0.249 nan 8.250 nan 0.000 0.441 20 N N 1.229 119.847 118.700 -0.137 0.000 2.188 20 N HA -0.162 4.578 4.740 0.000 0.000 0.184 20 N C 1.799 177.226 175.510 -0.140 0.000 1.018 20 N CA 0.822 53.817 53.050 -0.092 0.000 0.858 20 N CB -0.252 38.227 38.487 -0.014 0.000 0.989 20 N HN 0.244 nan 8.380 nan 0.000 0.426 21 L N 1.130 122.180 121.223 -0.288 0.000 1.994 21 L HA -0.144 4.196 4.340 0.000 0.000 0.208 21 L C 2.367 179.132 176.870 -0.174 0.000 1.071 21 L CA 1.326 55.995 54.840 -0.285 0.000 0.745 21 L CB -0.069 41.679 42.059 -0.518 0.000 0.892 21 L HN 0.075 nan 8.230 nan 0.000 0.431 22 R N -0.401 119.992 120.500 -0.179 0.000 2.096 22 R HA -0.258 4.082 4.340 0.000 0.000 0.240 22 R C 2.194 178.451 176.300 -0.072 0.000 1.139 22 R CA 1.835 57.867 56.100 -0.113 0.000 0.952 22 R CB -0.377 29.859 30.300 -0.107 0.000 0.854 22 R HN 0.338 nan 8.270 nan 0.000 0.436 23 E N 0.783 120.942 120.200 -0.069 0.000 2.204 23 E HA -0.099 4.252 4.350 0.000 0.000 0.194 23 E C 1.627 178.210 176.600 -0.030 0.000 0.989 23 E CA 1.359 57.734 56.400 -0.041 0.000 0.824 23 E CB -0.074 29.605 29.700 -0.034 0.000 0.756 23 E HN 0.353 nan 8.360 nan 0.000 0.477 24 A N 0.156 122.955 122.820 -0.034 0.000 2.119 24 A HA 0.064 4.384 4.320 0.000 0.000 0.217 24 A C 0.810 178.386 177.584 -0.013 0.000 1.153 24 A CA 0.250 52.277 52.037 -0.016 0.000 0.692 24 A CB -0.391 18.604 19.000 -0.008 0.000 0.799 24 A HN 0.234 nan 8.150 nan 0.000 0.458 25 L N 2.004 123.215 121.223 -0.021 0.000 2.319 25 L HA 0.258 4.598 4.340 0.000 0.000 0.280 25 L C -2.084 174.776 176.870 -0.016 0.000 1.099 25 L CA -2.027 52.804 54.840 -0.016 0.000 0.828 25 L CB 0.747 42.798 42.059 -0.014 0.000 1.150 25 L HN 0.109 nan 8.230 nan 0.000 0.442 26 P HA 0.135 nan 4.420 nan 0.000 0.271 26 P C -1.104 176.185 177.300 -0.018 0.000 1.218 26 P CA -0.307 62.781 63.100 -0.020 0.000 0.780 26 P CB 0.973 32.656 31.700 -0.028 0.000 0.901 27 K N 1.603 121.992 120.400 -0.017 0.000 2.281 27 K HA 0.314 4.634 4.320 0.000 0.000 0.242 27 K C -0.392 176.196 176.600 -0.021 0.000 0.971 27 K CA -0.652 55.625 56.287 -0.016 0.000 0.834 27 K CB 1.082 33.575 32.500 -0.012 0.000 1.181 27 K HN 0.298 nan 8.250 nan 0.000 0.435 28 D N 0.214 120.600 120.400 -0.023 0.000 2.738 28 D HA 0.276 4.916 4.640 0.000 0.000 0.246 28 D C 0.416 176.699 176.300 -0.028 0.000 1.270 28 D CA 0.472 54.455 54.000 -0.028 0.000 0.833 28 D CB -0.046 40.734 40.800 -0.034 0.000 1.040 28 D HN 0.774 nan 8.370 nan 0.000 0.487 29 G N 0.649 109.434 108.800 -0.024 0.000 2.587 29 G HA2 -0.187 3.774 3.960 0.000 0.000 0.212 29 G HA3 -0.187 3.774 3.960 0.000 0.000 0.212 29 G C -0.733 174.153 174.900 -0.022 0.000 1.327 29 G CA -0.739 44.345 45.100 -0.025 0.000 0.898 29 G HN 0.300 nan 8.290 nan 0.000 0.551 30 K N -1.156 119.228 120.400 -0.027 0.000 2.435 30 K HA 0.699 5.019 4.320 0.000 0.000 0.251 30 K C -1.037 175.538 176.600 -0.043 0.000 0.954 30 K CA -0.883 55.392 56.287 -0.021 0.000 0.820 30 K CB 3.012 35.505 32.500 -0.011 0.000 1.292 30 K HN 0.501 nan 8.250 nan 0.000 0.436 31 V N 3.061 122.960 119.914 -0.024 0.000 2.531 31 V HA 0.200 4.320 4.120 0.000 0.000 0.301 31 V C -0.911 175.211 176.094 0.046 0.000 1.034 31 V CA -0.671 61.592 62.300 -0.062 0.000 0.865 31 V CB 0.780 32.592 31.823 -0.019 0.000 0.995 31 V HN 0.783 nan 8.190 nan 0.000 0.424 32 Y N 3.373 123.681 120.300 0.014 0.000 3.225 32 Y HA -0.267 4.283 4.550 0.000 0.000 0.211 32 Y C 1.190 177.103 175.900 0.022 0.000 1.223 32 Y CA 1.176 59.290 58.100 0.024 0.000 1.284 32 Y CB -1.729 36.755 38.460 0.040 0.000 1.367 32 Y HN 1.036 nan 8.280 nan 0.000 0.566 33 D N -1.375 119.076 120.400 0.085 0.000 3.079 33 D HA -0.233 4.407 4.640 0.000 0.000 0.214 33 D C -0.375 175.962 176.300 0.060 0.000 1.145 33 D CA 1.447 55.484 54.000 0.061 0.000 0.958 33 D CB -1.015 39.827 40.800 0.070 0.000 1.117 33 D HN 0.585 nan 8.370 nan 0.000 0.416 34 I N 0.452 121.065 120.570 0.072 0.000 2.339 34 I HA 0.369 4.539 4.170 0.000 0.000 0.290 34 I C -2.055 174.082 176.117 0.033 0.000 0.994 34 I CA -2.108 59.227 61.300 0.058 0.000 1.191 34 I CB 1.665 39.711 38.000 0.076 0.000 1.343 34 I HN -0.205 nan 8.210 nan 0.000 0.458 35 P HA 0.033 nan 4.420 nan 0.000 0.265 35 P C -0.718 176.591 177.300 0.014 0.000 1.193 35 P CA -0.005 63.101 63.100 0.011 0.000 0.765 35 P CB 0.512 32.216 31.700 0.007 0.000 0.823 36 V N 4.954 124.867 119.914 -0.000 0.000 2.472 36 V HA 0.264 4.384 4.120 0.000 0.000 0.290 36 V C 0.676 176.766 176.094 -0.006 0.000 1.037 36 V CA -0.704 61.589 62.300 -0.010 0.000 0.908 36 V CB 1.097 32.901 31.823 -0.031 0.000 0.985 36 V HN 0.375 nan 8.190 nan 0.000 0.454 37 L N 4.051 125.276 121.223 0.004 0.000 2.464 37 L HA 0.360 4.700 4.340 0.000 0.000 0.264 37 L C 0.209 177.064 176.870 -0.024 0.000 1.199 37 L CA -0.356 54.488 54.840 0.006 0.000 0.818 37 L CB 0.350 42.436 42.059 0.046 0.000 1.102 37 L HN 0.410 nan 8.230 nan 0.000 0.473 38 L N 0.656 121.860 121.223 -0.030 0.000 2.467 38 L HA 0.002 4.342 4.340 0.000 0.000 0.270 38 L C 1.486 178.324 176.870 -0.053 0.000 1.205 38 L CA 0.083 54.897 54.840 -0.043 0.000 0.828 38 L CB 0.929 42.959 42.059 -0.048 0.000 1.101 38 L HN 0.875 nan 8.230 nan 0.000 0.479 39 S N -0.838 114.829 115.700 -0.055 0.000 2.425 39 S HA 0.014 4.484 4.470 0.000 0.000 0.225 39 S C 0.670 175.232 174.600 -0.063 0.000 1.024 39 S CA 0.484 58.648 58.200 -0.060 0.000 0.951 39 S CB -0.087 63.080 63.200 -0.055 0.000 0.796 39 S HN 0.861 nan 8.310 nan 0.000 0.498 40 T N -2.194 112.323 114.554 -0.061 0.000 2.821 40 T HA 0.716 5.066 4.350 0.000 0.000 0.306 40 T C -1.292 173.367 174.700 -0.069 0.000 1.313 40 T CA -0.495 61.565 62.100 -0.066 0.000 1.012 40 T CB 1.598 70.434 68.868 -0.054 0.000 1.298 40 T HN 0.586 nan 8.240 nan 0.000 0.502 41 V N 2.725 122.591 119.914 -0.080 0.000 3.098 41 V HA 0.597 4.717 4.120 0.000 0.000 0.294 41 V C -0.606 175.439 176.094 -0.082 0.000 1.351 41 V CA -1.252 61.000 62.300 -0.081 0.000 0.999 41 V CB 2.263 34.026 31.823 -0.100 0.000 1.104 41 V HN 1.363 nan 8.190 nan 0.000 0.438 42 M N 2.092 121.653 119.600 -0.064 0.000 2.252 42 M HA 0.362 4.843 4.480 0.000 0.000 0.333 42 M C 0.498 176.758 176.300 -0.067 0.000 1.111 42 M CA 0.307 55.575 55.300 -0.053 0.000 1.140 42 M CB 0.181 32.760 32.600 -0.035 0.000 1.538 42 M HN 0.589 nan 8.290 nan 0.000 0.448 43 D N 1.512 121.883 120.400 -0.047 0.000 2.158 43 D HA -0.158 4.483 4.640 0.000 0.000 0.197 43 D C 2.136 178.427 176.300 -0.016 0.000 0.995 43 D CA 2.181 56.159 54.000 -0.036 0.000 0.846 43 D CB -0.237 40.569 40.800 0.009 0.000 0.941 43 D HN 0.892 nan 8.370 nan 0.000 0.456 44 S N -0.357 115.339 115.700 -0.007 0.000 2.507 44 S HA -0.058 4.412 4.470 0.000 0.000 0.235 44 S C 1.474 176.073 174.600 -0.001 0.000 0.988 44 S CA 0.458 58.664 58.200 0.009 0.000 0.944 44 S CB -0.042 63.161 63.200 0.005 0.000 0.762 44 S HN 0.228 nan 8.310 nan 0.000 0.526 45 R N -0.398 120.079 120.500 -0.038 0.000 2.596 45 R HA 0.368 4.708 4.340 0.000 0.000 0.369 45 R C 1.504 177.732 176.300 -0.120 0.000 1.042 45 R CA -0.269 55.800 56.100 -0.051 0.000 1.120 45 R CB 0.143 30.416 30.300 -0.045 0.000 1.353 45 R HN 0.169 nan 8.270 nan 0.000 0.564 46 R N 0.517 120.883 120.500 -0.222 0.000 2.153 46 R HA 0.088 4.428 4.340 0.000 0.000 0.218 46 R C -0.478 175.392 176.300 -0.717 0.000 1.072 46 R CA 1.209 56.993 56.100 -0.527 0.000 0.990 46 R CB 0.190 30.026 30.300 -0.773 0.000 0.889 46 R HN -0.085 nan 8.270 nan 0.000 0.452 47 F N 0.266 120.211 119.950 -0.009 0.000 2.551 47 F HA 0.416 4.943 4.527 0.001 0.000 0.316 47 F C 0.163 175.958 175.800 -0.008 0.000 1.089 47 F CA -1.608 56.387 58.000 -0.008 0.000 0.915 47 F CB 1.477 40.457 39.000 -0.033 0.000 1.186 47 F HN -0.156 nan 8.300 nan 0.000 0.456 48 I N 0.619 121.304 120.570 0.191 0.000 2.750 48 I HA 0.728 4.899 4.170 0.000 0.000 0.308 48 I C -1.466 174.733 176.117 0.136 0.000 1.016 48 I CA -0.942 60.433 61.300 0.126 0.000 1.098 48 I CB 2.119 40.168 38.000 0.081 0.000 1.279 48 I HN 0.389 nan 8.210 nan 0.000 0.454 49 L N 5.376 126.670 121.223 0.118 0.000 2.322 49 L HA 0.630 4.970 4.340 0.000 0.000 0.281 49 L C -0.457 176.512 176.870 0.166 0.000 1.014 49 L CA -0.817 54.110 54.840 0.145 0.000 0.815 49 L CB 1.865 44.005 42.059 0.134 0.000 1.247 49 L HN 0.647 nan 8.230 nan 0.000 0.421 50 I N -1.614 119.078 120.570 0.203 0.000 2.509 50 I HA 0.591 4.761 4.170 0.000 0.000 0.293 50 I C -1.277 174.974 176.117 0.223 0.000 1.020 50 I CA -0.724 60.722 61.300 0.243 0.000 1.088 50 I CB 2.266 40.453 38.000 0.311 0.000 1.267 50 I HN 0.326 nan 8.210 nan 0.000 0.430 51 D N 6.822 127.339 120.400 0.194 0.000 2.168 51 D HA 0.577 5.217 4.640 0.000 0.000 0.246 51 D C -0.735 175.601 176.300 0.060 0.000 1.050 51 D CA -0.093 53.977 54.000 0.117 0.000 0.857 51 D CB 2.385 43.234 40.800 0.083 0.000 1.169 51 D HN 0.290 nan 8.370 nan 0.000 0.453 52 L N 2.196 123.432 121.223 0.022 0.000 2.376 52 L HA 0.476 4.816 4.340 0.000 0.000 0.275 52 L C -0.502 176.314 176.870 -0.090 0.000 0.987 52 L CA -0.936 53.883 54.840 -0.035 0.000 0.828 52 L CB 1.509 43.569 42.059 0.001 0.000 1.249 52 L HN 0.100 nan 8.230 nan 0.000 0.409 53 V N 3.290 123.109 119.914 -0.158 0.000 2.487 53 V HA 0.426 4.547 4.120 0.000 0.000 0.298 53 V C 0.181 176.125 176.094 -0.251 0.000 1.028 53 V CA -1.004 61.178 62.300 -0.196 0.000 0.860 53 V CB 1.828 33.541 31.823 -0.183 0.000 0.991 53 V HN 0.901 nan 8.190 nan 0.000 0.427 54 N N 3.203 121.750 118.700 -0.255 0.000 2.364 54 N HA 0.141 4.881 4.740 0.000 0.000 0.264 54 N C 0.655 176.024 175.510 -0.235 0.000 1.263 54 N CA -0.254 52.615 53.050 -0.301 0.000 0.959 54 N CB 0.283 38.623 38.487 -0.244 0.000 1.204 54 N HN 0.426 nan 8.380 nan 0.000 0.550 55 Y N -1.171 119.068 120.300 -0.102 0.000 2.256 55 Y HA -0.076 4.474 4.550 -0.000 0.000 0.288 55 Y C 1.134 176.980 175.900 -0.089 0.000 1.155 55 Y CA 1.253 59.299 58.100 -0.091 0.000 1.203 55 Y CB -0.400 38.022 38.460 -0.064 0.000 0.980 55 Y HN 0.493 nan 8.280 nan 0.000 0.530 56 D N -0.928 119.501 120.400 0.049 0.000 2.324 56 D HA 0.134 4.774 4.640 0.000 0.000 0.235 56 D C 1.659 177.913 176.300 -0.076 0.000 1.095 56 D CA 0.927 54.924 54.000 -0.006 0.000 0.871 56 D CB -0.341 40.459 40.800 0.000 0.000 0.906 56 D HN 0.421 nan 8.370 nan 0.000 0.522 57 G N 1.085 109.821 108.800 -0.106 0.000 2.153 57 G HA2 -0.318 3.643 3.960 0.000 0.000 0.252 57 G HA3 -0.318 3.643 3.960 0.000 0.000 0.252 57 G C 0.150 174.925 174.900 -0.209 0.000 0.994 57 G CA -0.122 44.900 45.100 -0.130 0.000 0.698 57 G HN 0.384 nan 8.290 nan 0.000 0.521 58 Q N 0.224 119.821 119.800 -0.338 0.000 2.257 58 Q HA 0.608 4.949 4.340 0.000 0.000 0.255 58 Q C -0.029 175.664 176.000 -0.512 0.000 0.920 58 Q CA -0.101 55.312 55.803 -0.650 0.000 0.927 58 Q CB 1.868 29.902 28.738 -1.174 0.000 1.229 58 Q HN 0.200 nan 8.270 nan 0.000 0.433 59 S N 2.814 118.292 115.700 -0.369 0.000 2.472 59 S HA 0.723 5.193 4.470 0.000 0.000 0.303 59 S C -0.583 174.029 174.600 0.021 0.000 1.099 59 S CA -0.774 57.345 58.200 -0.136 0.000 1.077 59 S CB 0.506 63.671 63.200 -0.059 0.000 1.031 59 S HN 0.566 nan 8.310 nan 0.000 0.487 60 I N 1.203 121.800 120.570 0.046 0.000 2.797 60 I HA 0.710 4.880 4.170 0.000 0.000 0.307 60 I C -0.732 175.443 176.117 0.098 0.000 1.033 60 I CA -0.632 60.744 61.300 0.127 0.000 1.071 60 I CB 2.342 40.425 38.000 0.138 0.000 1.255 60 I HN 0.360 nan 8.210 nan 0.000 0.445 61 T N 3.651 118.267 114.554 0.104 0.000 2.786 61 T HA 0.686 5.036 4.350 0.000 0.000 0.283 61 T C -0.211 174.626 174.700 0.228 0.000 0.992 61 T CA -0.459 61.736 62.100 0.157 0.000 0.954 61 T CB 1.402 70.387 68.868 0.195 0.000 0.934 61 T HN 0.818 nan 8.240 nan 0.000 0.440 62 A N 2.596 125.569 122.820 0.256 0.000 2.301 62 A HA 0.835 5.156 4.320 0.000 0.000 0.312 62 A C 0.195 177.956 177.584 0.295 0.000 1.182 62 A CA -0.815 51.390 52.037 0.280 0.000 0.826 62 A CB 0.528 19.656 19.000 0.213 0.000 1.134 62 A HN 0.995 nan 8.150 nan 0.000 0.501 63 A N 2.639 125.624 122.820 0.276 0.000 2.274 63 A HA 0.682 5.002 4.320 0.000 0.000 0.309 63 A C -0.413 177.284 177.584 0.189 0.000 1.226 63 A CA -0.309 51.806 52.037 0.130 0.000 0.853 63 A CB 0.077 18.984 19.000 -0.155 0.000 1.146 63 A HN 0.741 nan 8.150 nan 0.000 0.518 64 I N 2.031 122.743 120.570 0.238 0.000 2.433 64 I HA 0.191 4.361 4.170 0.000 0.000 0.292 64 I C -0.558 175.767 176.117 0.346 0.000 1.001 64 I CA -0.717 60.741 61.300 0.262 0.000 1.119 64 I CB 1.915 40.019 38.000 0.172 0.000 1.289 64 I HN 0.629 nan 8.210 nan 0.000 0.438 65 D N 5.565 126.174 120.400 0.348 0.000 2.358 65 D HA 0.022 4.662 4.640 0.000 0.000 0.258 65 D C 1.134 177.454 176.300 0.034 0.000 1.223 65 D CA -0.125 53.980 54.000 0.174 0.000 0.886 65 D CB 1.608 42.510 40.800 0.171 0.000 1.120 65 D HN 0.399 nan 8.370 nan 0.000 0.482 66 V N 2.955 122.831 119.914 -0.063 0.000 2.913 66 V HA -0.141 3.980 4.120 0.000 0.000 0.260 66 V C 2.020 178.094 176.094 -0.034 0.000 1.098 66 V CA 0.962 63.239 62.300 -0.038 0.000 1.121 66 V CB -0.703 31.082 31.823 -0.063 0.000 0.714 66 V HN 0.554 nan 8.190 nan 0.000 0.487 67 L N 1.951 123.131 121.223 -0.071 0.000 2.217 67 L HA 0.059 4.400 4.340 0.000 0.000 0.211 67 L C 1.914 178.781 176.870 -0.005 0.000 1.107 67 L CA 1.642 56.447 54.840 -0.059 0.000 0.783 67 L CB -0.472 41.525 42.059 -0.104 0.000 0.919 67 L HN 0.715 nan 8.230 nan 0.000 0.442 68 N N -2.788 115.914 118.700 0.003 0.000 2.036 68 N HA 0.037 4.778 4.740 0.000 0.000 0.228 68 N C 0.511 176.148 175.510 0.212 0.000 1.368 68 N CA 0.237 53.354 53.050 0.111 0.000 0.846 68 N CB 0.364 38.682 38.487 -0.282 0.000 1.145 68 N HN -0.104 nan 8.380 nan 0.000 0.502 69 V N -1.076 118.915 119.914 0.129 0.000 3.191 69 V HA -0.293 3.828 4.120 0.000 0.000 0.181 69 V C -0.538 175.686 176.094 0.217 0.000 0.444 69 V CA 1.115 63.472 62.300 0.095 0.000 1.114 69 V CB -3.104 28.675 31.823 -0.074 0.000 1.275 69 V HN 0.282 nan 8.190 nan 0.000 1.153 70 Y N 0.072 120.399 120.300 0.045 0.000 2.425 70 Y HA 0.517 5.068 4.550 0.001 0.000 0.331 70 Y C 1.006 176.983 175.900 0.128 0.000 1.157 70 Y CA -1.685 56.448 58.100 0.055 0.000 1.372 70 Y CB 0.372 38.873 38.460 0.068 0.000 1.253 70 Y HN 0.253 nan 8.280 nan 0.000 0.536 71 I N 4.495 125.227 120.570 0.270 0.000 2.533 71 I HA -0.019 4.151 4.170 0.000 0.000 0.284 71 I C 1.131 177.518 176.117 0.450 0.000 1.109 71 I CA 0.072 61.565 61.300 0.321 0.000 1.412 71 I CB 0.700 38.891 38.000 0.317 0.000 1.396 71 I HN 0.593 nan 8.210 nan 0.000 0.543 72 V N 3.360 123.502 119.914 0.380 0.000 3.431 72 V HA 0.594 4.714 4.120 0.000 0.000 0.253 72 V C 0.621 176.842 176.094 0.212 0.000 1.184 72 V CA 0.621 63.162 62.300 0.401 0.000 1.104 72 V CB 0.057 32.060 31.823 0.300 0.000 0.799 72 V HN 0.776 nan 8.190 nan 0.000 0.462 73 A N -0.069 122.764 122.820 0.021 0.000 2.586 73 A HA 0.791 5.111 4.320 0.000 0.000 0.291 73 A C -1.410 176.169 177.584 -0.008 0.000 1.062 73 A CA -0.246 51.616 52.037 -0.292 0.000 0.666 73 A CB 1.028 19.472 19.000 -0.926 0.000 1.281 73 A HN 1.298 nan 8.150 nan 0.000 0.421 74 Y N -0.803 119.339 120.300 -0.263 0.000 2.615 74 Y HA 0.883 5.432 4.550 -0.001 0.000 0.341 74 Y C -0.415 175.142 175.900 -0.571 0.000 1.089 74 Y CA -0.582 57.370 58.100 -0.246 0.000 1.049 74 Y CB 1.390 39.772 38.460 -0.130 0.000 1.296 74 Y HN 1.115 nan 8.280 nan 0.000 0.470 75 S N 0.002 115.265 115.700 -0.729 0.000 2.536 75 S HA 0.379 4.849 4.470 0.000 0.000 0.287 75 S C 0.291 174.740 174.600 -0.252 0.000 1.101 75 S CA -0.071 57.613 58.200 -0.859 0.000 0.950 75 S CB 1.315 63.609 63.200 -1.509 0.000 1.056 75 S HN 1.131 nan 8.310 nan 0.000 0.481 76 T N 0.767 115.206 114.554 -0.193 0.000 3.129 76 T HA 0.400 4.750 4.350 0.000 0.000 0.251 76 T C 1.426 176.113 174.700 -0.022 0.000 1.117 76 T CA 0.908 62.995 62.100 -0.022 0.000 1.034 76 T CB -0.133 68.625 68.868 -0.183 0.000 0.968 76 T HN 1.634 nan 8.240 nan 0.000 0.526 77 G N 1.082 109.815 108.800 -0.112 0.000 2.279 77 G HA2 -0.326 3.634 3.960 0.000 0.000 0.223 77 G HA3 -0.326 3.634 3.960 0.000 0.000 0.223 77 G C 1.111 175.963 174.900 -0.079 0.000 1.015 77 G CA 0.835 45.901 45.100 -0.056 0.000 0.621 77 G HN 1.015 nan 8.290 nan 0.000 0.506 78 T N -2.647 111.834 114.554 -0.122 0.000 2.989 78 T HA 0.602 4.952 4.350 0.000 0.000 0.250 78 T C 0.418 175.013 174.700 -0.175 0.000 0.981 78 T CA 0.887 62.916 62.100 -0.119 0.000 0.980 78 T CB 1.008 69.816 68.868 -0.101 0.000 1.133 78 T HN 0.994 nan 8.240 nan 0.000 0.489 79 V N 2.803 122.565 119.914 -0.253 0.000 2.709 79 V HA 0.756 4.876 4.120 0.000 0.000 0.308 79 V C -0.570 175.178 176.094 -0.576 0.000 1.062 79 V CA -0.837 61.233 62.300 -0.384 0.000 0.901 79 V CB 2.036 33.643 31.823 -0.361 0.000 1.003 79 V HN 0.664 nan 8.190 nan 0.000 0.425 80 S N 3.201 118.490 115.700 -0.685 0.000 2.566 80 S HA 0.863 5.333 4.470 0.000 0.000 0.298 80 S C -1.488 172.519 174.600 -0.988 0.000 1.083 80 S CA -0.744 56.982 58.200 -0.790 0.000 0.978 80 S CB 1.756 64.665 63.200 -0.485 0.000 1.073 80 S HN 0.485 nan 8.310 nan 0.000 0.491 81 Y N 0.272 120.102 120.300 -0.784 0.000 2.346 81 Y HA 0.577 5.127 4.550 0.000 0.000 0.332 81 Y C -1.001 174.539 175.900 -0.600 0.000 0.985 81 Y CA -0.922 56.794 58.100 -0.640 0.000 1.112 81 Y CB 1.372 39.288 38.460 -0.906 0.000 1.170 81 Y HN 0.671 nan 8.280 nan 0.000 0.447 82 F N 3.047 122.886 119.950 -0.184 0.000 2.436 82 F HA 0.485 5.012 4.527 -0.001 0.000 0.340 82 F C -0.170 175.580 175.800 -0.083 0.000 1.113 82 F CA -0.998 56.941 58.000 -0.103 0.000 1.022 82 F CB 0.813 39.781 39.000 -0.053 0.000 1.128 82 F HN 0.299 nan 8.300 nan 0.000 0.466 83 F N 1.396 121.455 119.950 0.182 0.000 2.539 83 F HA 0.081 4.608 4.527 -0.001 0.000 0.340 83 F C 0.921 176.801 175.800 0.132 0.000 1.185 83 F CA -0.223 57.861 58.000 0.139 0.000 1.333 83 F CB 0.325 39.425 39.000 0.166 0.000 1.152 83 F HN 0.411 nan 8.300 nan 0.000 0.602 84 Q N 1.621 121.611 119.800 0.316 0.000 2.395 84 Q HA 0.022 4.362 4.340 0.000 0.000 0.271 84 Q C 0.034 176.157 176.000 0.206 0.000 1.026 84 Q CA -0.002 55.922 55.803 0.202 0.000 0.900 84 Q CB 0.351 29.179 28.738 0.150 0.000 1.266 84 Q HN 0.496 nan 8.270 nan 0.000 0.430 85 Q N -2.049 117.842 119.800 0.153 0.000 2.489 85 Q HA -0.162 4.178 4.340 0.000 0.000 0.259 85 Q C -0.207 175.892 176.000 0.165 0.000 0.934 85 Q CA 0.979 56.862 55.803 0.134 0.000 1.131 85 Q CB -2.713 26.093 28.738 0.114 0.000 1.472 85 Q HN 0.627 nan 8.270 nan 0.000 0.560 86 V N -2.177 117.864 119.914 0.211 0.000 3.319 86 V HA 0.492 4.612 4.120 0.000 0.000 0.303 86 V C -1.586 174.624 176.094 0.193 0.000 1.094 86 V CA -1.526 60.921 62.300 0.246 0.000 1.106 86 V CB -0.291 31.728 31.823 0.327 0.000 1.099 86 V HN -0.069 nan 8.190 nan 0.000 0.476 87 P HA 0.147 nan 4.420 nan 0.000 0.261 87 P C 0.683 178.078 177.300 0.159 0.000 1.173 87 P CA 0.793 64.004 63.100 0.185 0.000 0.760 87 P CB 0.560 32.414 31.700 0.257 0.000 0.783 88 A N 4.062 126.940 122.820 0.098 0.000 2.024 88 A HA -0.222 4.098 4.320 0.000 0.000 0.220 88 A C 1.827 179.439 177.584 0.046 0.000 1.164 88 A CA 1.439 53.509 52.037 0.054 0.000 0.643 88 A CB -0.779 18.241 19.000 0.033 0.000 0.806 88 A HN 0.691 nan 8.150 nan 0.000 0.451 89 Q N -0.656 119.201 119.800 0.095 0.000 2.451 89 Q HA 0.188 4.528 4.340 0.000 0.000 0.206 89 Q C 1.765 177.837 176.000 0.120 0.000 0.947 89 Q CA 1.050 56.912 55.803 0.099 0.000 0.937 89 Q CB -0.633 28.177 28.738 0.121 0.000 1.025 89 Q HN 0.509 nan 8.270 nan 0.000 0.511 90 A N 2.708 125.609 122.820 0.135 0.000 1.865 90 A HA -0.110 4.210 4.320 0.000 0.000 0.217 90 A C -0.240 177.301 177.584 -0.070 0.000 1.191 90 A CA 1.377 53.402 52.037 -0.019 0.000 0.623 90 A CB -1.479 17.542 19.000 0.035 0.000 0.826 90 A HN 0.382 nan 8.150 nan 0.000 0.444 91 P HA -0.165 nan 4.420 nan 0.000 0.216 91 P C 1.503 178.676 177.300 -0.212 0.000 1.150 91 P CA 1.723 64.511 63.100 -0.520 0.000 0.837 91 P CB -0.056 31.253 31.700 -0.652 0.000 0.786 92 K N -0.284 120.040 120.400 -0.127 0.000 2.148 92 K HA -0.075 4.245 4.320 0.000 0.000 0.204 92 K C 1.803 178.383 176.600 -0.035 0.000 1.050 92 K CA 1.096 57.343 56.287 -0.066 0.000 0.942 92 K CB -0.419 32.058 32.500 -0.038 0.000 0.724 92 K HN 0.106 nan 8.250 nan 0.000 0.446 93 L N 0.516 121.724 121.223 -0.024 0.000 2.416 93 L HA 0.161 4.501 4.340 0.000 0.000 0.216 93 L C 0.447 177.265 176.870 -0.087 0.000 1.098 93 L CA 0.005 54.842 54.840 -0.006 0.000 0.840 93 L CB 0.244 42.365 42.059 0.103 0.000 0.981 93 L HN 0.064 nan 8.230 nan 0.000 0.462 94 L N -0.731 120.401 121.223 -0.153 0.000 2.334 94 L HA 0.357 4.697 4.340 0.000 0.000 0.276 94 L C -0.559 176.226 176.870 -0.142 0.000 1.014 94 L CA -1.020 53.596 54.840 -0.374 0.000 0.815 94 L CB 1.481 43.155 42.059 -0.642 0.000 1.268 94 L HN -0.069 nan 8.230 nan 0.000 0.428 95 F N 0.586 120.548 119.950 0.019 0.000 3.027 95 F HA -0.247 4.281 4.527 0.001 0.000 0.276 95 F C 0.521 176.327 175.800 0.010 0.000 0.967 95 F CA 0.201 58.204 58.000 0.004 0.000 0.929 95 F CB -1.987 36.996 39.000 -0.027 0.000 0.873 95 F HN 0.474 nan 8.300 nan 0.000 0.787 96 K N 0.409 120.880 120.400 0.118 0.000 2.401 96 K HA 0.423 4.743 4.320 0.000 0.000 0.278 96 K C 1.357 177.991 176.600 0.056 0.000 1.018 96 K CA 0.554 56.877 56.287 0.061 0.000 0.981 96 K CB 0.598 33.113 32.500 0.025 0.000 0.933 96 K HN 0.526 nan 8.250 nan 0.000 0.477 97 G N 1.577 110.394 108.800 0.029 0.000 2.258 97 G HA2 -0.301 3.660 3.960 0.000 0.000 0.233 97 G HA3 -0.301 3.660 3.960 0.000 0.000 0.233 97 G C 0.396 175.295 174.900 -0.002 0.000 1.006 97 G CA 0.272 45.380 45.100 0.013 0.000 0.620 97 G HN 0.735 nan 8.290 nan 0.000 0.511 98 T N -1.404 113.154 114.554 0.007 0.000 2.849 98 T HA 0.559 4.910 4.350 0.000 0.000 0.284 98 T C 0.287 174.944 174.700 -0.071 0.000 1.004 98 T CA 0.494 62.566 62.100 -0.046 0.000 1.021 98 T CB 1.744 70.566 68.868 -0.077 0.000 1.013 98 T HN 0.522 nan 8.240 nan 0.000 0.527 99 Q N 1.051 120.777 119.800 -0.123 0.000 2.296 99 Q HA 0.139 4.479 4.340 0.000 0.000 0.263 99 Q C -0.466 175.411 176.000 -0.205 0.000 1.026 99 Q CA -0.180 55.536 55.803 -0.146 0.000 0.912 99 Q CB 0.336 28.980 28.738 -0.157 0.000 1.198 99 Q HN 0.593 nan 8.270 nan 0.000 0.407 100 Q N 3.958 123.669 119.800 -0.149 0.000 2.303 100 Q HA 0.366 4.706 4.340 0.000 0.000 0.257 100 Q C -0.690 175.199 176.000 -0.185 0.000 0.941 100 Q CA -0.573 55.157 55.803 -0.120 0.000 0.931 100 Q CB 1.159 29.848 28.738 -0.082 0.000 1.215 100 Q HN 0.402 nan 8.270 nan 0.000 0.437 101 R N 1.258 121.597 120.500 -0.269 0.000 2.832 101 R HA 0.565 4.905 4.340 0.000 0.000 0.271 101 R C -0.463 175.794 176.300 -0.071 0.000 0.996 101 R CA -0.729 55.232 56.100 -0.232 0.000 0.977 101 R CB 1.280 31.340 30.300 -0.400 0.000 1.168 101 R HN 0.433 nan 8.270 nan 0.000 0.482 102 T N 1.879 116.415 114.554 -0.030 0.000 2.794 102 T HA 0.450 4.800 4.350 0.000 0.000 0.280 102 T C 0.510 175.200 174.700 -0.017 0.000 0.987 102 T CA -0.653 61.456 62.100 0.014 0.000 0.993 102 T CB 1.028 69.899 68.868 0.005 0.000 0.939 102 T HN 0.200 nan 8.240 nan 0.000 0.449 103 L N 4.989 126.164 121.223 -0.081 0.000 2.417 103 L HA 0.276 4.616 4.340 0.000 0.000 0.268 103 L C -1.207 175.453 176.870 -0.350 0.000 1.158 103 L CA -1.831 52.841 54.840 -0.279 0.000 0.819 103 L CB 0.538 42.310 42.059 -0.478 0.000 1.112 103 L HN 0.449 nan 8.230 nan 0.000 0.458 104 P HA 0.043 nan 4.420 nan 0.000 0.258 104 P C -1.400 175.857 177.300 -0.072 0.000 1.559 104 P CA 0.370 63.361 63.100 -0.182 0.000 0.855 104 P CB -0.343 31.358 31.700 0.003 0.000 1.594 105 Y N -3.931 116.494 120.300 0.208 0.000 2.677 105 Y HA 0.512 5.061 4.550 -0.002 0.000 0.334 105 Y C 0.261 176.320 175.900 0.266 0.000 1.196 105 Y CA -1.578 56.641 58.100 0.199 0.000 1.059 105 Y CB -0.121 38.449 38.460 0.183 0.000 1.315 105 Y HN -0.185 nan 8.280 nan 0.000 0.455 106 T N -2.040 112.721 114.554 0.346 0.000 2.788 106 T HA 0.459 4.809 4.350 0.000 0.000 0.280 106 T C 1.049 175.692 174.700 -0.094 0.000 0.984 106 T CA -0.040 62.162 62.100 0.170 0.000 0.972 106 T CB 1.055 69.961 68.868 0.063 0.000 1.039 106 T HN 1.266 nan 8.240 nan 0.000 0.530 107 G N 0.281 108.660 108.800 -0.702 0.000 3.088 107 G HA2 0.105 4.066 3.960 0.000 0.000 0.212 107 G HA3 0.105 4.066 3.960 0.000 0.000 0.212 107 G C 0.537 175.017 174.900 -0.699 0.000 1.173 107 G CA -0.511 43.801 45.100 -1.314 0.000 0.779 107 G HN 1.027 nan 8.290 nan 0.000 0.540 108 N N -1.336 117.120 118.700 -0.408 0.000 2.503 108 N HA 0.096 4.836 4.740 0.000 0.000 0.267 108 N C 0.536 175.904 175.510 -0.238 0.000 1.214 108 N CA -0.673 52.164 53.050 -0.356 0.000 0.959 108 N CB 0.810 39.199 38.487 -0.163 0.000 1.142 108 N HN -0.046 nan 8.380 nan 0.000 0.455 109 Y N -0.100 120.129 120.300 -0.118 0.000 2.224 109 Y HA -0.179 4.371 4.550 -0.001 0.000 0.289 109 Y C 2.504 178.365 175.900 -0.066 0.000 1.146 109 Y CA 1.089 59.135 58.100 -0.090 0.000 1.182 109 Y CB -0.590 37.831 38.460 -0.065 0.000 0.983 109 Y HN 0.758 nan 8.280 nan 0.000 0.524 110 E N 0.415 120.677 120.200 0.104 0.000 2.058 110 E HA -0.251 4.099 4.350 0.000 0.000 0.194 110 E C 1.533 178.152 176.600 0.031 0.000 0.997 110 E CA 1.791 58.226 56.400 0.058 0.000 0.801 110 E CB -0.219 29.511 29.700 0.049 0.000 0.746 110 E HN 0.647 nan 8.360 nan 0.000 0.450 111 N N -0.077 118.636 118.700 0.021 0.000 2.216 111 N HA -0.080 4.660 4.740 0.000 0.000 0.183 111 N C 1.985 177.469 175.510 -0.043 0.000 1.017 111 N CA 0.700 53.766 53.050 0.026 0.000 0.861 111 N CB -0.001 38.533 38.487 0.078 0.000 0.986 111 N HN 0.110 nan 8.380 nan 0.000 0.428 112 L N 1.106 122.282 121.223 -0.079 0.000 2.046 112 L HA -0.185 4.156 4.340 0.000 0.000 0.208 112 L C 2.404 179.197 176.870 -0.127 0.000 1.077 112 L CA 1.278 56.011 54.840 -0.179 0.000 0.747 112 L CB -0.333 41.684 42.059 -0.070 0.000 0.896 112 L HN 0.253 nan 8.230 nan 0.000 0.432 113 Q N -0.880 118.897 119.800 -0.039 0.000 2.084 113 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 113 Q C 2.170 178.143 176.000 -0.045 0.000 0.978 113 Q CA 2.023 57.804 55.803 -0.038 0.000 0.844 113 Q CB -0.245 28.483 28.738 -0.016 0.000 0.898 113 Q HN 0.473 nan 8.270 nan 0.000 0.426 114 T N 0.897 115.432 114.554 -0.032 0.000 2.684 114 T HA -0.192 4.158 4.350 0.000 0.000 0.267 114 T C 1.882 176.563 174.700 -0.031 0.000 1.036 114 T CA 1.363 63.453 62.100 -0.016 0.000 1.148 114 T CB -0.285 68.590 68.868 0.011 0.000 0.863 114 T HN 0.412 nan 8.240 nan 0.000 0.436 115 A N 1.133 123.902 122.820 -0.085 0.000 1.930 115 A HA 0.266 4.586 4.320 0.000 0.000 0.217 115 A C 2.517 180.042 177.584 -0.098 0.000 1.175 115 A CA 1.598 53.570 52.037 -0.108 0.000 0.627 115 A CB -0.822 17.950 19.000 -0.379 0.000 0.815 115 A HN 0.504 nan 8.150 nan 0.000 0.443 116 A N -1.003 121.747 122.820 -0.117 0.000 2.119 116 A HA 0.161 4.481 4.320 0.000 0.000 0.216 116 A C 1.103 178.658 177.584 -0.048 0.000 1.152 116 A CA 1.013 53.003 52.037 -0.079 0.000 0.708 116 A CB -0.406 18.546 19.000 -0.081 0.000 0.805 116 A HN 0.518 nan 8.150 nan 0.000 0.460 117 K N -0.947 119.430 120.400 -0.039 0.000 3.071 117 K HA -0.215 4.105 4.320 0.000 0.000 0.265 117 K C -0.381 176.201 176.600 -0.029 0.000 1.060 117 K CA 1.385 57.657 56.287 -0.025 0.000 0.767 117 K CB -1.827 30.663 32.500 -0.017 0.000 1.241 117 K HN 0.898 nan 8.250 nan 0.000 0.486 118 K N -1.223 119.155 120.400 -0.037 0.000 2.642 118 K HA 0.413 4.733 4.320 0.000 0.000 0.290 118 K C -0.991 175.581 176.600 -0.048 0.000 1.006 118 K CA -1.188 55.076 56.287 -0.040 0.000 0.869 118 K CB 1.065 33.539 32.500 -0.042 0.000 1.499 118 K HN -0.022 nan 8.250 nan 0.000 0.403 119 L N 1.888 123.080 121.223 -0.052 0.000 2.418 119 L HA 0.389 4.729 4.340 0.000 0.000 0.265 119 L C 1.813 178.629 176.870 -0.090 0.000 1.143 119 L CA -0.743 54.058 54.840 -0.066 0.000 0.809 119 L CB 0.617 42.641 42.059 -0.059 0.000 1.124 119 L HN 0.684 nan 8.230 nan 0.000 0.456 120 R N 0.968 121.392 120.500 -0.127 0.000 2.119 120 R HA -0.180 4.160 4.340 0.000 0.000 0.246 120 R C 1.828 178.047 176.300 -0.136 0.000 1.146 120 R CA 1.850 57.851 56.100 -0.164 0.000 0.962 120 R CB -0.162 29.977 30.300 -0.270 0.000 0.863 120 R HN 0.706 nan 8.270 nan 0.000 0.442 121 E N 0.178 120.312 120.200 -0.110 0.000 2.409 121 E HA -0.138 4.212 4.350 0.000 0.000 0.198 121 E C 0.524 177.079 176.600 -0.074 0.000 1.024 121 E CA 0.815 57.165 56.400 -0.084 0.000 0.861 121 E CB -0.152 29.512 29.700 -0.059 0.000 0.788 121 E HN 0.340 nan 8.360 nan 0.000 0.521 122 N N 0.627 119.281 118.700 -0.075 0.000 2.336 122 N HA 0.182 4.922 4.740 0.000 0.000 0.189 122 N C 0.099 175.562 175.510 -0.078 0.000 1.113 122 N CA 0.237 53.248 53.050 -0.065 0.000 0.858 122 N CB 0.754 39.209 38.487 -0.053 0.000 0.970 122 N HN 0.249 nan 8.380 nan 0.000 0.471 123 I N 1.243 121.751 120.570 -0.104 0.000 2.389 123 I HA 0.150 4.321 4.170 0.000 0.000 0.288 123 I C 0.030 176.048 176.117 -0.167 0.000 0.999 123 I CA -0.661 60.571 61.300 -0.114 0.000 1.129 123 I CB 1.828 39.764 38.000 -0.106 0.000 1.288 123 I HN -0.216 nan 8.210 nan 0.000 0.444 124 E N 6.144 126.248 120.200 -0.159 0.000 2.384 124 E HA 0.328 4.678 4.350 0.000 0.000 0.266 124 E C -0.707 175.720 176.600 -0.290 0.000 1.012 124 E CA -0.018 56.247 56.400 -0.224 0.000 0.901 124 E CB 1.086 30.703 29.700 -0.138 0.000 0.967 124 E HN 0.409 nan 8.360 nan 0.000 0.435 125 L N 0.998 121.905 121.223 -0.527 0.000 2.341 125 L HA 0.759 5.099 4.340 0.000 0.000 0.267 125 L C 0.510 177.168 176.870 -0.352 0.000 1.022 125 L CA -0.741 53.790 54.840 -0.516 0.000 0.844 125 L CB 1.519 43.132 42.059 -0.744 0.000 1.436 125 L HN 0.797 nan 8.230 nan 0.000 0.483 126 G N -0.722 108.032 108.800 -0.077 0.000 2.570 126 G HA2 -0.122 3.838 3.960 0.000 0.000 0.686 126 G HA3 -0.122 3.838 3.960 0.000 0.000 0.686 126 G C -0.091 174.800 174.900 -0.014 0.000 1.257 126 G CA -0.544 44.614 45.100 0.097 0.000 0.846 126 G HN 0.505 nan 8.290 nan 0.000 0.627 127 L N 0.439 121.652 121.223 -0.017 0.000 2.141 127 L HA -0.016 4.324 4.340 0.000 0.000 0.209 127 L C -0.020 176.853 176.870 0.005 0.000 1.094 127 L CA 1.848 56.678 54.840 -0.016 0.000 0.763 127 L CB -1.129 40.950 42.059 0.034 0.000 0.908 127 L HN 0.426 nan 8.230 nan 0.000 0.437 128 P HA -0.133 nan 4.420 nan 0.000 0.218 128 P C 1.482 178.791 177.300 0.015 0.000 1.149 128 P CA 1.529 64.683 63.100 0.091 0.000 0.817 128 P CB 0.052 31.822 31.700 0.117 0.000 0.785 129 A N -0.582 122.228 122.820 -0.016 0.000 1.930 129 A HA -0.149 4.171 4.320 0.000 0.000 0.217 129 A C 2.094 179.642 177.584 -0.060 0.000 1.175 129 A CA 1.226 53.235 52.037 -0.047 0.000 0.627 129 A CB -1.604 17.345 19.000 -0.084 0.000 0.815 129 A HN 0.155 nan 8.150 nan 0.000 0.443 130 L N 0.526 121.710 121.223 -0.065 0.000 2.046 130 L HA -0.169 4.171 4.340 0.000 0.000 0.208 130 L C 1.963 178.768 176.870 -0.109 0.000 1.077 130 L CA 2.795 57.596 54.840 -0.066 0.000 0.747 130 L CB -0.700 41.338 42.059 -0.035 0.000 0.896 130 L HN 0.530 nan 8.230 nan 0.000 0.432 131 D N -1.300 118.993 120.400 -0.179 0.000 2.116 131 D HA -0.214 4.426 4.640 0.000 0.000 0.193 131 D C 2.042 178.265 176.300 -0.127 0.000 0.998 131 D CA 1.802 55.636 54.000 -0.276 0.000 0.836 131 D CB -0.049 40.466 40.800 -0.476 0.000 0.951 131 D HN 0.401 nan 8.370 nan 0.000 0.449 132 S N -0.478 115.184 115.700 -0.063 0.000 2.382 132 S HA -0.091 4.379 4.470 0.000 0.000 0.228 132 S C 2.072 176.655 174.600 -0.027 0.000 1.027 132 S CA 0.950 59.136 58.200 -0.023 0.000 0.991 132 S CB -0.438 62.755 63.200 -0.011 0.000 0.823 132 S HN 0.493 nan 8.310 nan 0.000 0.469 133 A N 1.513 124.304 122.820 -0.048 0.000 1.898 133 A HA -0.026 4.294 4.320 0.000 0.000 0.216 133 A C 2.055 179.600 177.584 -0.065 0.000 1.181 133 A CA 1.133 53.138 52.037 -0.054 0.000 0.620 133 A CB -0.700 18.265 19.000 -0.059 0.000 0.819 133 A HN 0.471 nan 8.150 nan 0.000 0.442 134 I N -0.347 120.178 120.570 -0.075 0.000 2.163 134 I HA -0.249 3.921 4.170 0.000 0.000 0.243 134 I C 2.605 178.715 176.117 -0.012 0.000 1.085 134 I CA 1.823 63.076 61.300 -0.078 0.000 1.347 134 I CB -0.687 37.245 38.000 -0.114 0.000 1.044 134 I HN 0.252 nan 8.210 nan 0.000 0.408 135 T N -0.182 114.378 114.554 0.010 0.000 2.720 135 T HA -0.181 4.169 4.350 0.000 0.000 0.268 135 T C 1.920 176.746 174.700 0.210 0.000 1.037 135 T CA 2.060 64.240 62.100 0.134 0.000 1.144 135 T CB -0.417 68.525 68.868 0.124 0.000 0.864 135 T HN 0.364 nan 8.240 nan 0.000 0.444 136 T N 2.238 116.852 114.554 0.101 0.000 2.746 136 T HA 0.039 4.390 4.350 0.000 0.000 0.267 136 T C 1.932 176.680 174.700 0.081 0.000 1.039 136 T CA 0.911 63.056 62.100 0.076 0.000 1.142 136 T CB -0.372 68.501 68.868 0.007 0.000 0.866 136 T HN 0.268 nan 8.240 nan 0.000 0.444 137 L N -0.491 120.749 121.223 0.028 0.000 2.179 137 L HA 0.094 4.434 4.340 0.000 0.000 0.208 137 L C 2.203 179.188 176.870 0.191 0.000 1.096 137 L CA 0.818 55.658 54.840 0.001 0.000 0.779 137 L CB -0.460 41.328 42.059 -0.450 0.000 0.922 137 L HN 0.193 nan 8.230 nan 0.000 0.443 138 F N 0.270 120.209 119.950 -0.018 0.000 2.134 138 F HA -0.157 4.370 4.527 0.000 0.000 0.299 138 F C 1.695 177.405 175.800 -0.150 0.000 1.097 138 F CA 1.254 59.197 58.000 -0.095 0.000 1.264 138 F CB -0.002 38.846 39.000 -0.253 0.000 1.001 138 F HN 0.127 nan 8.300 nan 0.000 0.479 139 H N -0.071 119.087 119.070 0.147 0.000 2.423 139 H HA 0.044 4.600 4.556 0.001 0.000 0.227 139 H C -0.793 174.571 175.328 0.060 0.000 1.596 139 H CA -0.696 55.385 56.048 0.054 0.000 1.207 139 H CB -1.164 28.652 29.762 0.091 0.000 1.595 139 H HN 0.169 nan 8.280 nan 0.000 0.534 140 Y N 2.973 123.281 120.300 0.013 0.000 2.865 140 Y HA -0.125 4.427 4.550 0.003 0.000 0.338 140 Y C 0.255 176.139 175.900 -0.028 0.000 1.269 140 Y CA 0.501 58.560 58.100 -0.068 0.000 1.585 140 Y CB 0.185 38.479 38.460 -0.277 0.000 1.224 140 Y HN 0.394 nan 8.280 nan 0.000 0.554 141 N N 4.849 123.189 118.700 -0.601 0.000 2.346 141 N HA 0.339 5.080 4.740 0.000 0.000 0.289 141 N C 0.078 175.138 175.510 -0.750 0.000 1.027 141 N CA 0.263 53.002 53.050 -0.518 0.000 0.864 141 N CB 1.933 40.287 38.487 -0.221 0.000 1.370 141 N HN 0.806 nan 8.380 nan 0.000 0.481 142 A N 3.405 125.853 122.820 -0.619 0.000 1.933 142 A HA -0.110 4.210 4.320 0.000 0.000 0.218 142 A C 1.555 179.054 177.584 -0.142 0.000 1.175 142 A CA 1.217 53.020 52.037 -0.390 0.000 0.628 142 A CB -0.172 18.772 19.000 -0.094 0.000 0.814 142 A HN 0.757 nan 8.150 nan 0.000 0.444 143 E N -0.185 119.943 120.200 -0.120 0.000 2.208 143 E HA -0.006 4.344 4.350 0.000 0.000 0.193 143 E C 1.943 178.509 176.600 -0.056 0.000 0.988 143 E CA 1.189 57.557 56.400 -0.053 0.000 0.828 143 E CB -0.432 29.241 29.700 -0.045 0.000 0.763 143 E HN 0.599 nan 8.360 nan 0.000 0.478 144 A N 0.525 123.287 122.820 -0.097 0.000 2.220 144 A HA 0.377 4.697 4.320 0.000 0.000 0.211 144 A C 2.179 179.729 177.584 -0.056 0.000 1.176 144 A CA 0.794 52.788 52.037 -0.073 0.000 0.834 144 A CB 0.056 19.011 19.000 -0.075 0.000 0.868 144 A HN 0.187 nan 8.150 nan 0.000 0.488 145 A N 0.237 123.023 122.820 -0.057 0.000 1.929 145 A HA 0.246 4.566 4.320 0.000 0.000 0.216 145 A C 2.393 180.031 177.584 0.090 0.000 1.176 145 A CA 1.654 53.713 52.037 0.036 0.000 0.628 145 A CB -0.777 18.314 19.000 0.151 0.000 0.816 145 A HN 0.915 nan 8.150 nan 0.000 0.444 146 A N -0.674 122.177 122.820 0.052 0.000 1.902 146 A HA -0.128 4.192 4.320 0.000 0.000 0.217 146 A C 2.480 180.040 177.584 -0.041 0.000 1.181 146 A CA 2.173 54.163 52.037 -0.079 0.000 0.623 146 A CB -0.977 17.824 19.000 -0.332 0.000 0.818 146 A HN 0.538 nan 8.150 nan 0.000 0.443 147 S N -0.523 115.152 115.700 -0.042 0.000 2.368 147 S HA -0.045 4.426 4.470 0.000 0.000 0.225 147 S C 2.177 176.762 174.600 -0.024 0.000 1.030 147 S CA 1.560 59.737 58.200 -0.038 0.000 0.999 147 S CB -0.474 62.699 63.200 -0.045 0.000 0.844 147 S HN 0.817 nan 8.310 nan 0.000 0.459 148 A N 1.195 124.003 122.820 -0.020 0.000 1.902 148 A HA 0.043 4.363 4.320 0.000 0.000 0.217 148 A C 2.178 179.753 177.584 -0.013 0.000 1.181 148 A CA 1.387 53.407 52.037 -0.029 0.000 0.623 148 A CB -0.752 18.223 19.000 -0.043 0.000 0.818 148 A HN 0.571 nan 8.150 nan 0.000 0.443 149 L N -0.744 120.498 121.223 0.031 0.000 2.093 149 L HA -0.152 4.188 4.340 0.000 0.000 0.208 149 L C 2.506 179.445 176.870 0.114 0.000 1.085 149 L CA 0.844 55.744 54.840 0.099 0.000 0.755 149 L CB -0.456 41.753 42.059 0.251 0.000 0.904 149 L HN 0.367 nan 8.230 nan 0.000 0.435 150 L N -1.128 120.144 121.223 0.083 0.000 2.046 150 L HA -0.216 4.124 4.340 0.000 0.000 0.208 150 L C 2.497 179.396 176.870 0.049 0.000 1.077 150 L CA 0.917 55.811 54.840 0.089 0.000 0.747 150 L CB -0.516 41.565 42.059 0.037 0.000 0.896 150 L HN 0.062 nan 8.230 nan 0.000 0.432 151 V N -0.247 119.669 119.914 0.004 0.000 2.295 151 V HA -0.302 3.818 4.120 0.000 0.000 0.246 151 V C 2.363 178.468 176.094 0.018 0.000 1.049 151 V CA 1.760 64.049 62.300 -0.019 0.000 1.024 151 V CB -0.459 31.336 31.823 -0.046 0.000 0.648 151 V HN 0.318 nan 8.190 nan 0.000 0.447 152 L N -0.092 121.148 121.223 0.028 0.000 2.012 152 L HA -0.152 4.188 4.340 0.000 0.000 0.210 152 L C 2.173 179.099 176.870 0.093 0.000 1.073 152 L CA 1.922 56.793 54.840 0.051 0.000 0.748 152 L CB -0.512 41.559 42.059 0.020 0.000 0.891 152 L HN 0.220 nan 8.230 nan 0.000 0.431 153 I N -0.903 119.731 120.570 0.107 0.000 2.179 153 I HA -0.335 3.835 4.170 0.000 0.000 0.242 153 I C 2.492 178.676 176.117 0.113 0.000 1.088 153 I CA 1.463 62.830 61.300 0.110 0.000 1.357 153 I CB -0.321 37.744 38.000 0.107 0.000 1.051 153 I HN 0.401 nan 8.210 nan 0.000 0.409 154 Q N -0.256 119.615 119.800 0.119 0.000 2.167 154 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 154 Q C 1.985 178.054 176.000 0.114 0.000 0.970 154 Q CA 1.692 57.560 55.803 0.108 0.000 0.855 154 Q CB -0.105 28.665 28.738 0.053 0.000 0.911 154 Q HN 0.470 nan 8.270 nan 0.000 0.438 155 T N -0.240 114.384 114.554 0.116 0.000 3.088 155 T HA -0.056 4.295 4.350 0.000 0.000 0.259 155 T C 1.713 176.559 174.700 0.243 0.000 1.122 155 T CA 1.409 63.615 62.100 0.175 0.000 1.095 155 T CB 0.022 68.962 68.868 0.120 0.000 0.930 155 T HN 0.522 nan 8.240 nan 0.000 0.508 156 T N -1.170 113.480 114.554 0.161 0.000 3.478 156 T HA 0.147 4.497 4.350 0.000 0.000 0.223 156 T C 2.159 176.865 174.700 0.009 0.000 0.958 156 T CA 0.423 62.589 62.100 0.110 0.000 1.324 156 T CB -0.477 68.488 68.868 0.162 0.000 1.262 156 T HN 0.068 nan 8.240 nan 0.000 0.379 157 S N 1.958 117.665 115.700 0.011 0.000 2.359 157 S HA -0.135 4.335 4.470 0.000 0.000 0.223 157 S C 2.101 176.641 174.600 -0.099 0.000 1.039 157 S CA 1.588 59.751 58.200 -0.061 0.000 1.042 157 S CB -0.541 62.626 63.200 -0.056 0.000 0.915 157 S HN 0.508 nan 8.310 nan 0.000 0.439 158 E N 1.351 121.550 120.200 -0.002 0.000 2.107 158 E HA 0.041 4.391 4.350 0.000 0.000 0.191 158 E C 2.381 179.051 176.600 0.116 0.000 0.982 158 E CA 0.952 57.392 56.400 0.067 0.000 0.809 158 E CB -0.526 29.265 29.700 0.152 0.000 0.756 158 E HN 0.497 nan 8.360 nan 0.000 0.459 159 A N 1.687 124.566 122.820 0.098 0.000 1.933 159 A HA -0.079 4.241 4.320 0.000 0.000 0.218 159 A C 2.431 180.009 177.584 -0.010 0.000 1.175 159 A CA 1.922 54.018 52.037 0.099 0.000 0.628 159 A CB -0.518 18.568 19.000 0.144 0.000 0.814 159 A HN 0.259 nan 8.150 nan 0.000 0.444 160 A N -0.171 122.591 122.820 -0.095 0.000 1.933 160 A HA -0.157 4.163 4.320 0.000 0.000 0.218 160 A C 2.236 179.718 177.584 -0.169 0.000 1.175 160 A CA 1.562 53.505 52.037 -0.156 0.000 0.628 160 A CB -0.405 18.485 19.000 -0.183 0.000 0.814 160 A HN 0.559 nan 8.150 nan 0.000 0.444 161 R N -2.346 118.003 120.500 -0.252 0.000 2.115 161 R HA 0.090 4.430 4.340 0.000 0.000 0.226 161 R C -0.703 175.264 176.300 -0.554 0.000 1.100 161 R CA 0.615 56.419 56.100 -0.494 0.000 0.980 161 R CB -0.015 29.721 30.300 -0.940 0.000 0.875 161 R HN 0.463 nan 8.270 nan 0.000 0.445 162 F N -0.697 119.260 119.950 0.012 0.000 2.539 162 F HA 0.305 4.833 4.527 0.000 0.000 0.328 162 F C 0.893 176.746 175.800 0.089 0.000 1.148 162 F CA -1.140 56.912 58.000 0.086 0.000 0.940 162 F CB 1.656 40.728 39.000 0.121 0.000 1.194 162 F HN -0.358 nan 8.300 nan 0.000 0.438 163 R N 1.886 122.536 120.500 0.250 0.000 2.117 163 R HA -0.239 4.101 4.340 0.000 0.000 0.243 163 R C 1.855 178.277 176.300 0.203 0.000 1.143 163 R CA 1.872 58.077 56.100 0.175 0.000 0.968 163 R CB -0.904 29.480 30.300 0.140 0.000 0.863 163 R HN 0.724 nan 8.270 nan 0.000 0.444 164 Y N 0.189 120.582 120.300 0.154 0.000 2.165 164 Y HA -0.168 4.382 4.550 -0.000 0.000 0.286 164 Y C 1.818 177.772 175.900 0.091 0.000 1.155 164 Y CA 2.142 60.299 58.100 0.095 0.000 1.164 164 Y CB -0.100 38.398 38.460 0.064 0.000 0.978 164 Y HN 0.066 nan 8.280 nan 0.000 0.513 165 I N -0.094 120.628 120.570 0.253 0.000 2.233 165 I HA -0.255 3.915 4.170 0.000 0.000 0.243 165 I C 2.505 178.708 176.117 0.143 0.000 1.093 165 I CA 1.643 63.053 61.300 0.185 0.000 1.380 165 I CB -0.590 37.556 38.000 0.243 0.000 1.067 165 I HN 0.299 nan 8.210 nan 0.000 0.413 166 E N 1.724 122.021 120.200 0.163 0.000 2.065 166 E HA -0.259 4.091 4.350 0.000 0.000 0.201 166 E C 2.333 179.034 176.600 0.168 0.000 1.016 166 E CA 1.657 58.171 56.400 0.190 0.000 0.818 166 E CB -0.100 29.648 29.700 0.081 0.000 0.749 166 E HN 0.471 nan 8.360 nan 0.000 0.453 167 L N 0.431 121.673 121.223 0.031 0.000 2.093 167 L HA -0.187 4.153 4.340 0.000 0.000 0.208 167 L C 2.832 179.615 176.870 -0.144 0.000 1.085 167 L CA 0.740 55.552 54.840 -0.046 0.000 0.755 167 L CB -0.461 41.540 42.059 -0.097 0.000 0.904 167 L HN 0.176 nan 8.230 nan 0.000 0.435 168 Q N 0.164 119.815 119.800 -0.249 0.000 2.096 168 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 168 Q C 2.272 178.097 176.000 -0.292 0.000 0.982 168 Q CA 1.669 57.245 55.803 -0.379 0.000 0.850 168 Q CB -0.279 28.221 28.738 -0.396 0.000 0.901 168 Q HN 0.572 nan 8.270 nan 0.000 0.422 169 I N 0.379 120.929 120.570 -0.034 0.000 2.286 169 I HA -0.193 3.977 4.170 0.000 0.000 0.245 169 I C 2.277 178.289 176.117 -0.175 0.000 1.104 169 I CA 0.863 62.150 61.300 -0.021 0.000 1.397 169 I CB -0.441 37.520 38.000 -0.065 0.000 1.072 169 I HN 0.040 nan 8.210 nan 0.000 0.417 170 A N 0.999 123.785 122.820 -0.056 0.000 2.024 170 A HA -0.193 4.127 4.320 0.000 0.000 0.220 170 A C 1.793 179.363 177.584 -0.024 0.000 1.164 170 A CA 1.728 53.785 52.037 0.033 0.000 0.643 170 A CB -0.603 18.515 19.000 0.196 0.000 0.806 170 A HN 0.427 nan 8.150 nan 0.000 0.451 171 N N 0.565 119.212 118.700 -0.088 0.000 2.461 171 N HA -0.003 4.737 4.740 0.000 0.000 0.188 171 N C -0.246 175.198 175.510 -0.111 0.000 1.134 171 N CA 0.330 53.315 53.050 -0.109 0.000 0.878 171 N CB -0.047 38.336 38.487 -0.173 0.000 0.972 171 N HN 0.433 nan 8.380 nan 0.000 0.456 172 N N 0.356 119.005 118.700 -0.086 0.000 2.757 172 N HA 0.119 4.859 4.740 0.000 0.000 0.296 172 N C 0.643 176.162 175.510 0.015 0.000 1.874 172 N CA -0.010 53.033 53.050 -0.013 0.000 0.885 172 N CB 1.350 39.887 38.487 0.083 0.000 1.242 172 N HN -0.143 nan 8.380 nan 0.000 0.488 173 V N -0.360 119.563 119.914 0.014 0.000 2.379 173 V HA -0.046 4.074 4.120 0.000 0.000 0.245 173 V C 1.986 178.124 176.094 0.074 0.000 1.044 173 V CA 2.060 64.388 62.300 0.047 0.000 1.036 173 V CB -0.046 31.815 31.823 0.063 0.000 0.664 173 V HN 0.524 nan 8.190 nan 0.000 0.453 174 G N -0.567 108.266 108.800 0.056 0.000 3.324 174 G HA2 0.273 4.234 3.960 0.000 0.000 0.251 174 G HA3 0.273 4.234 3.960 0.000 0.000 0.251 174 G C 0.464 175.394 174.900 0.051 0.000 1.072 174 G CA 0.778 45.912 45.100 0.056 0.000 0.787 174 G HN 0.562 nan 8.290 nan 0.000 0.537 175 T N -2.233 112.355 114.554 0.058 0.000 2.907 175 T HA 0.724 5.074 4.350 0.000 0.000 0.290 175 T C -0.831 173.934 174.700 0.107 0.000 1.066 175 T CA -0.856 61.284 62.100 0.066 0.000 1.012 175 T CB 2.922 71.820 68.868 0.051 0.000 1.184 175 T HN -0.019 nan 8.240 nan 0.000 0.522 176 K N 0.272 120.739 120.400 0.112 0.000 2.340 176 K HA 0.785 5.105 4.320 0.000 0.000 0.244 176 K C -1.281 175.448 176.600 0.215 0.000 0.973 176 K CA -0.897 55.466 56.287 0.126 0.000 0.828 176 K CB 1.956 34.473 32.500 0.029 0.000 1.226 176 K HN 0.769 nan 8.250 nan 0.000 0.437 177 F N -1.618 118.315 119.950 -0.028 0.000 2.654 177 F HA 0.521 5.049 4.527 0.002 0.000 0.308 177 F C -1.333 174.450 175.800 -0.028 0.000 1.108 177 F CA -1.279 56.705 58.000 -0.027 0.000 0.957 177 F CB 1.267 40.248 39.000 -0.030 0.000 1.309 177 F HN 0.131 nan 8.300 nan 0.000 0.446 178 K N 3.163 123.521 120.400 -0.070 0.000 2.156 178 K HA 0.445 4.765 4.320 0.000 0.000 0.271 178 K C -2.615 173.963 176.600 -0.037 0.000 0.995 178 K CA -1.799 54.389 56.287 -0.166 0.000 0.890 178 K CB 1.287 33.746 32.500 -0.068 0.000 1.073 178 K HN 0.413 nan 8.250 nan 0.000 0.454 179 P HA -0.037 nan 4.420 nan 0.000 0.271 179 P C -0.388 176.959 177.300 0.078 0.000 1.216 179 P CA -0.247 62.890 63.100 0.062 0.000 0.771 179 P CB 0.948 32.627 31.700 -0.036 0.000 0.864 180 S N 2.470 118.254 115.700 0.140 0.000 2.608 180 S HA 0.045 4.515 4.470 0.000 0.000 0.261 180 S C 1.323 175.942 174.600 0.032 0.000 1.314 180 S CA -0.468 57.782 58.200 0.083 0.000 0.992 180 S CB 0.425 63.691 63.200 0.109 0.000 0.935 180 S HN 0.386 nan 8.310 nan 0.000 0.564 181 Q N 0.680 120.483 119.800 0.006 0.000 2.291 181 Q HA -0.061 4.279 4.340 0.000 0.000 0.206 181 Q C 2.106 178.081 176.000 -0.043 0.000 0.976 181 Q CA 1.541 57.330 55.803 -0.023 0.000 0.875 181 Q CB -1.227 27.497 28.738 -0.024 0.000 0.927 181 Q HN 0.883 nan 8.270 nan 0.000 0.450 182 T N 1.551 116.082 114.554 -0.038 0.000 2.652 182 T HA -0.103 4.247 4.350 0.000 0.000 0.267 182 T C 2.023 176.650 174.700 -0.121 0.000 1.039 182 T CA 1.007 63.041 62.100 -0.111 0.000 1.153 182 T CB -0.200 68.578 68.868 -0.149 0.000 0.863 182 T HN 0.221 nan 8.240 nan 0.000 0.428 183 I N 0.884 121.455 120.570 0.001 0.000 2.163 183 I HA -0.164 4.006 4.170 0.000 0.000 0.243 183 I C 2.275 178.342 176.117 -0.084 0.000 1.085 183 I CA 1.043 62.352 61.300 0.014 0.000 1.347 183 I CB -0.399 37.676 38.000 0.124 0.000 1.044 183 I HN 0.195 nan 8.210 nan 0.000 0.408 184 I N 0.834 121.359 120.570 -0.075 0.000 2.208 184 I HA -0.273 3.897 4.170 0.000 0.000 0.245 184 I C 2.905 178.966 176.117 -0.094 0.000 1.097 184 I CA 2.000 63.237 61.300 -0.105 0.000 1.363 184 I CB -1.462 36.481 38.000 -0.095 0.000 1.051 184 I HN 0.360 nan 8.210 nan 0.000 0.413 185 S N 1.264 116.907 115.700 -0.095 0.000 2.382 185 S HA -0.136 4.334 4.470 0.000 0.000 0.228 185 S C 2.108 176.640 174.600 -0.114 0.000 1.027 185 S CA 0.918 59.069 58.200 -0.082 0.000 0.991 185 S CB -0.815 62.335 63.200 -0.083 0.000 0.823 185 S HN 0.435 nan 8.310 nan 0.000 0.469 186 L N 1.169 122.239 121.223 -0.255 0.000 2.027 186 L HA -0.075 4.265 4.340 0.000 0.000 0.206 186 L C 3.007 179.697 176.870 -0.299 0.000 1.074 186 L CA 1.846 56.362 54.840 -0.540 0.000 0.745 186 L CB -0.719 40.665 42.059 -1.125 0.000 0.898 186 L HN 0.385 nan 8.230 nan 0.000 0.433 187 E N 0.181 120.294 120.200 -0.144 0.000 2.058 187 E HA -0.227 4.123 4.350 0.000 0.000 0.194 187 E C 1.909 178.657 176.600 0.247 0.000 0.997 187 E CA 1.414 57.896 56.400 0.138 0.000 0.801 187 E CB -0.198 29.544 29.700 0.070 0.000 0.746 187 E HN 0.442 nan 8.360 nan 0.000 0.450 188 N N 0.708 119.490 118.700 0.135 0.000 2.309 188 N HA -0.096 4.645 4.740 0.000 0.000 0.182 188 N C 0.580 176.202 175.510 0.187 0.000 1.018 188 N CA 0.941 54.085 53.050 0.157 0.000 0.876 188 N CB -0.118 38.415 38.487 0.076 0.000 0.972 188 N HN 0.164 nan 8.380 nan 0.000 0.434 189 N N -1.033 117.786 118.700 0.198 0.000 2.234 189 N HA 0.061 4.801 4.740 0.000 0.000 0.227 189 N C 0.736 176.441 175.510 0.326 0.000 1.151 189 N CA -0.435 52.735 53.050 0.201 0.000 0.865 189 N CB 0.223 38.789 38.487 0.132 0.000 1.066 189 N HN 0.234 nan 8.380 nan 0.000 0.515 190 W N 1.215 122.679 121.300 0.275 0.000 2.335 190 W HA -0.113 4.548 4.660 0.000 0.000 0.311 190 W C 2.426 179.032 176.519 0.146 0.000 1.213 190 W CA 1.318 58.855 57.345 0.319 0.000 1.274 190 W CB -0.641 29.018 29.460 0.332 0.000 1.148 190 W HN -0.005 nan 8.180 nan 0.000 0.498 191 S N -0.044 115.665 115.700 0.015 0.000 2.368 191 S HA -0.155 4.315 4.470 0.000 0.000 0.225 191 S C 2.046 176.532 174.600 -0.190 0.000 1.030 191 S CA 1.959 60.014 58.200 -0.241 0.000 0.999 191 S CB -0.891 62.273 63.200 -0.060 0.000 0.844 191 S HN 0.319 nan 8.310 nan 0.000 0.459 192 A N 1.408 124.190 122.820 -0.064 0.000 1.877 192 A HA 0.050 4.370 4.320 0.000 0.000 0.216 192 A C 2.223 179.720 177.584 -0.144 0.000 1.186 192 A CA 1.462 53.452 52.037 -0.078 0.000 0.620 192 A CB -0.855 18.141 19.000 -0.007 0.000 0.822 192 A HN 0.568 nan 8.150 nan 0.000 0.443 193 L N -0.429 120.748 121.223 -0.077 0.000 2.046 193 L HA -0.182 4.158 4.340 0.000 0.000 0.208 193 L C 2.908 179.649 176.870 -0.214 0.000 1.077 193 L CA 1.505 56.288 54.840 -0.095 0.000 0.747 193 L CB -0.474 41.656 42.059 0.118 0.000 0.896 193 L HN 0.333 nan 8.230 nan 0.000 0.432 194 S N -0.348 115.183 115.700 -0.282 0.000 2.359 194 S HA -0.269 4.201 4.470 0.000 0.000 0.224 194 S C 1.951 176.388 174.600 -0.272 0.000 1.035 194 S CA 1.691 59.690 58.200 -0.336 0.000 1.018 194 S CB -0.235 62.613 63.200 -0.585 0.000 0.876 194 S HN 0.327 nan 8.310 nan 0.000 0.448 195 K N 0.757 120.995 120.400 -0.270 0.000 2.009 195 K HA -0.160 4.160 4.320 0.000 0.000 0.210 195 K C 2.226 178.668 176.600 -0.262 0.000 1.049 195 K CA 1.338 57.490 56.287 -0.224 0.000 0.929 195 K CB -0.113 32.274 32.500 -0.187 0.000 0.714 195 K HN 0.180 nan 8.250 nan 0.000 0.440 196 Q N 0.454 120.005 119.800 -0.414 0.000 2.119 196 Q HA -0.090 4.250 4.340 0.000 0.000 0.201 196 Q C 2.205 177.846 176.000 -0.598 0.000 0.972 196 Q CA 1.222 56.619 55.803 -0.676 0.000 0.847 196 Q CB -0.145 27.766 28.738 -1.379 0.000 0.903 196 Q HN 0.460 nan 8.270 nan 0.000 0.433 197 I N 0.628 120.941 120.570 -0.429 0.000 2.252 197 I HA -0.293 3.877 4.170 0.000 0.000 0.245 197 I C 2.352 178.498 176.117 0.049 0.000 1.102 197 I CA 1.133 62.381 61.300 -0.087 0.000 1.385 197 I CB -0.161 37.845 38.000 0.009 0.000 1.064 197 I HN 0.218 nan 8.210 nan 0.000 0.414 198 Q N 0.426 120.202 119.800 -0.040 0.000 2.119 198 Q HA -0.122 4.218 4.340 0.000 0.000 0.201 198 Q C 2.359 178.356 176.000 -0.004 0.000 0.972 198 Q CA 1.315 57.109 55.803 -0.015 0.000 0.847 198 Q CB 0.007 28.707 28.738 -0.064 0.000 0.903 198 Q HN 0.529 nan 8.270 nan 0.000 0.433 199 I N 0.523 121.068 120.570 -0.042 0.000 2.226 199 I HA -0.267 3.903 4.170 0.000 0.000 0.245 199 I C 2.339 178.487 176.117 0.051 0.000 1.100 199 I CA 0.898 62.188 61.300 -0.016 0.000 1.374 199 I CB -0.354 37.615 38.000 -0.051 0.000 1.057 199 I HN 0.164 nan 8.210 nan 0.000 0.413 200 A N 0.615 123.493 122.820 0.097 0.000 2.024 200 A HA -0.272 4.048 4.320 0.000 0.000 0.220 200 A C 2.345 180.090 177.584 0.270 0.000 1.164 200 A CA 1.796 53.952 52.037 0.200 0.000 0.643 200 A CB -0.571 18.587 19.000 0.264 0.000 0.806 200 A HN 0.384 nan 8.150 nan 0.000 0.451 201 K N -0.167 120.404 120.400 0.285 0.000 2.160 201 K HA -0.170 4.150 4.320 0.000 0.000 0.206 201 K C 0.441 177.089 176.600 0.079 0.000 1.047 201 K CA 1.636 58.016 56.287 0.155 0.000 0.930 201 K CB -0.131 32.363 32.500 -0.010 0.000 0.720 201 K HN 0.448 nan 8.250 nan 0.000 0.450 202 N N 0.606 119.346 118.700 0.067 0.000 2.251 202 N HA 0.046 4.786 4.740 0.000 0.000 0.217 202 N C -0.516 175.026 175.510 0.054 0.000 1.124 202 N CA 0.338 53.413 53.050 0.042 0.000 0.843 202 N CB 0.999 39.497 38.487 0.019 0.000 1.024 202 N HN 0.159 nan 8.380 nan 0.000 0.501 203 K N 0.314 120.764 120.400 0.084 0.000 2.895 203 K HA 0.137 4.457 4.320 0.000 0.000 0.200 203 K C -0.306 176.346 176.600 0.087 0.000 1.133 203 K CA -0.294 56.038 56.287 0.076 0.000 1.060 203 K CB 0.371 32.918 32.500 0.078 0.000 0.735 203 K HN -0.163 nan 8.250 nan 0.000 0.451 204 N N 1.278 120.037 118.700 0.099 0.000 2.721 204 N HA -0.229 4.511 4.740 0.000 0.000 0.249 204 N C 0.511 176.085 175.510 0.106 0.000 1.072 204 N CA 1.499 54.608 53.050 0.099 0.000 0.710 204 N CB -1.123 37.400 38.487 0.059 0.000 0.993 204 N HN 0.688 nan 8.380 nan 0.000 0.547 205 G N -2.269 106.627 108.800 0.160 0.000 2.176 205 G HA2 -0.305 3.655 3.960 0.000 0.000 0.253 205 G HA3 -0.305 3.655 3.960 0.000 0.000 0.253 205 G C -0.382 174.539 174.900 0.035 0.000 0.979 205 G CA 0.451 45.584 45.100 0.055 0.000 0.641 205 G HN 0.512 nan 8.290 nan 0.000 0.530 206 Q N 0.007 119.859 119.800 0.087 0.000 2.256 206 Q HA 0.555 4.895 4.340 0.000 0.000 0.254 206 Q C 0.251 176.399 176.000 0.247 0.000 0.916 206 Q CA -0.683 55.175 55.803 0.090 0.000 0.932 206 Q CB 0.860 29.630 28.738 0.053 0.000 1.207 206 Q HN 0.159 nan 8.270 nan 0.000 0.426 207 F N 1.284 121.221 119.950 -0.022 0.000 2.506 207 F HA -0.027 4.500 4.527 0.000 0.000 0.351 207 F C 1.848 177.644 175.800 -0.007 0.000 1.136 207 F CA -0.362 57.629 58.000 -0.014 0.000 1.298 207 F CB 0.298 39.287 39.000 -0.018 0.000 1.145 207 F HN 0.670 nan 8.300 nan 0.000 0.593 208 E N 0.415 120.702 120.200 0.144 0.000 2.072 208 E HA -0.062 4.288 4.350 0.000 0.000 0.190 208 E C -0.253 176.396 176.600 0.082 0.000 0.982 208 E CA 1.058 57.504 56.400 0.078 0.000 0.803 208 E CB 0.317 30.032 29.700 0.025 0.000 0.755 208 E HN 0.601 nan 8.360 nan 0.000 0.453 209 T N 2.392 117.001 114.554 0.092 0.000 2.881 209 T HA 0.372 4.722 4.350 0.000 0.000 0.290 209 T C -2.690 172.110 174.700 0.167 0.000 1.000 209 T CA -1.491 60.662 62.100 0.087 0.000 0.978 209 T CB 1.889 70.778 68.868 0.036 0.000 0.997 209 T HN -0.038 nan 8.240 nan 0.000 0.443 210 P HA 0.261 nan 4.420 nan 0.000 0.269 210 P C -0.949 176.460 177.300 0.181 0.000 1.215 210 P CA -0.440 62.773 63.100 0.188 0.000 0.780 210 P CB 0.486 32.236 31.700 0.084 0.000 0.898 211 V N 3.898 123.951 119.914 0.231 0.000 2.417 211 V HA 0.342 4.462 4.120 0.000 0.000 0.291 211 V C 0.310 176.465 176.094 0.101 0.000 1.024 211 V CA -0.486 61.912 62.300 0.162 0.000 0.861 211 V CB 1.230 33.184 31.823 0.218 0.000 0.985 211 V HN 0.361 nan 8.190 nan 0.000 0.436 212 I N 6.229 126.836 120.570 0.062 0.000 2.315 212 I HA 0.436 4.606 4.170 0.000 0.000 0.291 212 I C -0.264 175.865 176.117 0.019 0.000 1.006 212 I CA -0.035 61.284 61.300 0.031 0.000 1.265 212 I CB 0.891 38.904 38.000 0.021 0.000 1.387 212 I HN 0.373 nan 8.210 nan 0.000 0.475 213 L N 5.971 127.195 121.223 0.001 0.000 2.271 213 L HA 0.610 4.951 4.340 0.000 0.000 0.265 213 L C -0.591 176.253 176.870 -0.042 0.000 1.013 213 L CA -1.196 53.628 54.840 -0.026 0.000 0.820 213 L CB 2.019 44.055 42.059 -0.038 0.000 1.352 213 L HN 0.341 nan 8.230 nan 0.000 0.443 214 I N 1.219 121.750 120.570 -0.066 0.000 2.362 214 I HA 0.199 4.369 4.170 0.000 0.000 0.289 214 I C -0.444 175.613 176.117 -0.100 0.000 0.994 214 I CA -0.633 60.627 61.300 -0.067 0.000 1.158 214 I CB 1.082 39.047 38.000 -0.058 0.000 1.315 214 I HN 0.559 nan 8.210 nan 0.000 0.451 215 D N 7.909 128.259 120.400 -0.084 0.000 2.377 215 D HA 0.217 4.857 4.640 0.000 0.000 0.245 215 D C -2.158 174.086 176.300 -0.093 0.000 1.196 215 D CA -1.791 52.147 54.000 -0.103 0.000 0.962 215 D CB 0.541 41.299 40.800 -0.070 0.000 1.127 215 D HN 0.150 nan 8.370 nan 0.000 0.471 216 P HA -0.138 nan 4.420 nan 0.000 0.219 216 P C 0.914 178.217 177.300 0.005 0.000 1.146 216 P CA 1.524 64.612 63.100 -0.020 0.000 0.808 216 P CB 0.041 31.764 31.700 0.039 0.000 0.779 217 Q N -1.869 117.927 119.800 -0.007 0.000 2.444 217 Q HA 0.175 4.516 4.340 0.000 0.000 0.206 217 Q C 1.174 177.170 176.000 -0.007 0.000 0.948 217 Q CA 0.682 56.484 55.803 -0.002 0.000 0.946 217 Q CB -0.197 28.538 28.738 -0.004 0.000 1.027 217 Q HN 0.249 nan 8.270 nan 0.000 0.513 218 G N 1.357 110.148 108.800 -0.015 0.000 2.157 218 G HA2 -0.237 3.723 3.960 0.000 0.000 0.239 218 G HA3 -0.237 3.723 3.960 0.000 0.000 0.239 218 G C -0.350 174.538 174.900 -0.020 0.000 0.982 218 G CA -0.157 44.933 45.100 -0.016 0.000 0.650 218 G HN 0.391 nan 8.290 nan 0.000 0.527 219 N N 0.232 118.918 118.700 -0.024 0.000 2.529 219 N HA 0.444 5.184 4.740 0.000 0.000 0.278 219 N C 0.455 175.948 175.510 -0.027 0.000 1.146 219 N CA -0.634 52.403 53.050 -0.022 0.000 0.980 219 N CB 0.696 39.170 38.487 -0.022 0.000 1.124 219 N HN 0.370 nan 8.380 nan 0.000 0.458 220 R N 1.980 122.467 120.500 -0.022 0.000 2.522 220 R HA 0.142 4.482 4.340 0.000 0.000 0.284 220 R C -0.812 175.475 176.300 -0.023 0.000 1.032 220 R CA -0.181 55.906 56.100 -0.021 0.000 1.049 220 R CB 0.030 30.322 30.300 -0.014 0.000 0.956 220 R HN 0.469 nan 8.270 nan 0.000 0.422 221 V N 1.387 121.286 119.914 -0.026 0.000 2.876 221 V HA 0.410 4.531 4.120 0.000 0.000 0.312 221 V C -1.010 175.071 176.094 -0.022 0.000 1.085 221 V CA -1.067 61.216 62.300 -0.028 0.000 0.945 221 V CB 1.812 33.612 31.823 -0.038 0.000 1.017 221 V HN 0.851 nan 8.190 nan 0.000 0.428 222 Q N 3.171 122.955 119.800 -0.026 0.000 2.325 222 Q HA 0.558 4.898 4.340 0.000 0.000 0.262 222 Q C -1.312 174.657 176.000 -0.051 0.000 0.968 222 Q CA -0.826 54.965 55.803 -0.021 0.000 0.877 222 Q CB 1.630 30.356 28.738 -0.019 0.000 1.253 222 Q HN 0.797 nan 8.270 nan 0.000 0.448 223 I N 4.195 124.742 120.570 -0.038 0.000 2.315 223 I HA 0.160 4.330 4.170 0.000 0.000 0.291 223 I C 1.066 177.011 176.117 -0.288 0.000 1.006 223 I CA -0.056 61.162 61.300 -0.136 0.000 1.265 223 I CB 0.843 38.836 38.000 -0.011 0.000 1.387 223 I HN 0.795 nan 8.210 nan 0.000 0.475 224 T N 1.504 115.745 114.554 -0.523 0.000 3.016 224 T HA 0.235 4.585 4.350 0.000 0.000 0.271 224 T C 0.215 174.392 174.700 -0.871 0.000 0.968 224 T CA -0.271 61.504 62.100 -0.542 0.000 0.891 224 T CB -0.016 68.721 68.868 -0.219 0.000 1.149 224 T HN 0.641 nan 8.240 nan 0.000 0.524 225 N N -0.324 117.742 118.700 -1.057 0.000 3.020 225 N HA 0.363 5.103 4.740 0.000 0.000 0.248 225 N C 0.451 175.629 175.510 -0.553 0.000 1.480 225 N CA -0.455 52.170 53.050 -0.708 0.000 0.874 225 N CB 1.238 39.537 38.487 -0.314 0.000 1.433 225 N HN 0.060 nan 8.380 nan 0.000 0.530 226 V N -3.270 116.457 119.914 -0.311 0.000 3.510 226 V HA 0.044 4.165 4.120 0.000 0.000 0.270 226 V C 1.491 177.456 176.094 -0.216 0.000 1.201 226 V CA 1.544 63.677 62.300 -0.279 0.000 1.166 226 V CB -1.464 29.965 31.823 -0.655 0.000 0.825 226 V HN 0.928 nan 8.190 nan 0.000 0.484 227 T N -2.918 111.525 114.554 -0.185 0.000 3.088 227 T HA 0.103 4.454 4.350 0.000 0.000 0.259 227 T C 1.043 175.688 174.700 -0.092 0.000 1.122 227 T CA 0.697 62.728 62.100 -0.115 0.000 1.095 227 T CB -0.389 68.422 68.868 -0.094 0.000 0.930 227 T HN 0.433 nan 8.240 nan 0.000 0.508 228 S N 2.632 118.262 115.700 -0.118 0.000 2.572 228 S HA 0.124 4.594 4.470 0.000 0.000 0.279 228 S C 1.448 176.031 174.600 -0.029 0.000 1.341 228 S CA -0.545 57.606 58.200 -0.082 0.000 1.043 228 S CB 0.664 63.798 63.200 -0.110 0.000 0.887 228 S HN 0.532 nan 8.310 nan 0.000 0.516 229 N N 2.047 120.739 118.700 -0.013 0.000 2.137 229 N HA -0.144 4.596 4.740 0.000 0.000 0.190 229 N C 1.697 177.236 175.510 0.048 0.000 1.017 229 N CA 1.529 54.589 53.050 0.016 0.000 0.859 229 N CB -0.224 38.269 38.487 0.010 0.000 1.002 229 N HN 0.436 nan 8.380 nan 0.000 0.428 230 V N 0.600 120.544 119.914 0.051 0.000 2.490 230 V HA -0.140 3.980 4.120 0.000 0.000 0.250 230 V C 2.205 178.390 176.094 0.151 0.000 1.061 230 V CA 1.339 63.706 62.300 0.112 0.000 1.064 230 V CB -0.083 31.810 31.823 0.117 0.000 0.670 230 V HN 0.199 nan 8.190 nan 0.000 0.461 231 V N 0.413 120.391 119.914 0.108 0.000 2.446 231 V HA -0.107 4.013 4.120 0.000 0.000 0.244 231 V C 2.663 178.805 176.094 0.080 0.000 1.039 231 V CA 2.045 64.407 62.300 0.104 0.000 1.045 231 V CB -0.666 31.199 31.823 0.070 0.000 0.681 231 V HN 0.780 nan 8.190 nan 0.000 0.459 232 T N -0.708 113.879 114.554 0.055 0.000 3.014 232 T HA -0.093 4.257 4.350 0.000 0.000 0.263 232 T C 1.100 175.840 174.700 0.066 0.000 1.078 232 T CA 1.001 63.133 62.100 0.052 0.000 1.135 232 T CB -0.090 68.796 68.868 0.030 0.000 0.895 232 T HN 0.675 nan 8.240 nan 0.000 0.480 233 Q N -0.562 119.285 119.800 0.079 0.000 2.303 233 Q HA 0.413 4.753 4.340 0.000 0.000 0.303 233 Q C 0.006 176.080 176.000 0.123 0.000 0.831 233 Q CA -0.473 55.383 55.803 0.088 0.000 1.066 233 Q CB 0.159 28.941 28.738 0.072 0.000 1.354 233 Q HN 0.243 nan 8.270 nan 0.000 0.394 234 N N 0.749 119.541 118.700 0.153 0.000 2.994 234 N HA 0.202 4.943 4.740 0.000 0.000 0.287 234 N C -0.222 175.434 175.510 0.243 0.000 0.846 234 N CA -0.217 52.972 53.050 0.231 0.000 1.256 234 N CB 0.327 38.972 38.487 0.264 0.000 1.330 234 N HN 0.360 nan 8.380 nan 0.000 1.205 235 I N 2.475 123.186 120.570 0.236 0.000 2.683 235 I HA -0.021 4.149 4.170 0.000 0.000 0.286 235 I C 0.523 176.651 176.117 0.018 0.000 1.175 235 I CA 0.448 61.787 61.300 0.065 0.000 1.429 235 I CB 0.618 38.674 38.000 0.094 0.000 1.371 235 I HN 0.324 nan 8.210 nan 0.000 0.569 236 Q N 6.904 126.669 119.800 -0.059 0.000 2.211 236 Q HA 0.393 4.733 4.340 0.000 0.000 0.242 236 Q C -0.916 175.081 176.000 -0.006 0.000 0.825 236 Q CA 0.263 56.054 55.803 -0.020 0.000 0.951 236 Q CB 1.161 29.881 28.738 -0.030 0.000 1.130 236 Q HN 0.572 nan 8.270 nan 0.000 0.496 237 L N 1.048 122.283 121.223 0.021 0.000 2.455 237 L HA 0.500 4.840 4.340 0.000 0.000 0.264 237 L C -0.999 176.016 176.870 0.241 0.000 0.968 237 L CA -0.517 54.393 54.840 0.116 0.000 0.827 237 L CB 2.321 44.454 42.059 0.123 0.000 1.317 237 L HN -0.146 nan 8.230 nan 0.000 0.407 238 L N 3.348 124.640 121.223 0.115 0.000 2.307 238 L HA 0.446 4.786 4.340 0.000 0.000 0.284 238 L C -0.292 176.501 176.870 -0.129 0.000 1.023 238 L CA -0.896 53.910 54.840 -0.057 0.000 0.810 238 L CB 1.935 43.939 42.059 -0.091 0.000 1.231 238 L HN 0.397 nan 8.230 nan 0.000 0.423 239 L N 4.004 124.898 121.223 -0.548 0.000 2.490 239 L HA 0.055 4.395 4.340 0.000 0.000 0.274 239 L C 0.674 177.372 176.870 -0.286 0.000 1.201 239 L CA 0.665 55.203 54.840 -0.504 0.000 0.869 239 L CB 0.116 41.613 42.059 -0.935 0.000 1.123 239 L HN 0.587 nan 8.230 nan 0.000 0.484 240 N N 3.514 122.114 118.700 -0.166 0.000 2.458 240 N HA -0.129 4.611 4.740 0.000 0.000 0.258 240 N C 1.248 176.672 175.510 -0.142 0.000 1.219 240 N CA 0.010 52.984 53.050 -0.127 0.000 0.902 240 N CB 0.636 39.070 38.487 -0.089 0.000 1.076 240 N HN 0.811 nan 8.380 nan 0.000 0.455 241 I N 4.240 124.737 120.570 -0.122 0.000 2.315 241 I HA -0.164 4.006 4.170 0.000 0.000 0.251 241 I C 2.075 178.134 176.117 -0.096 0.000 1.125 241 I CA 1.633 62.865 61.300 -0.114 0.000 1.392 241 I CB -0.688 37.257 38.000 -0.091 0.000 1.065 241 I HN 0.763 nan 8.210 nan 0.000 0.424 242 G N -0.325 108.425 108.800 -0.083 0.000 2.479 242 G HA2 -0.171 3.789 3.960 0.000 0.000 0.220 242 G HA3 -0.171 3.789 3.960 0.000 0.000 0.220 242 G C 1.451 176.308 174.900 -0.072 0.000 1.115 242 G CA 0.644 45.703 45.100 -0.069 0.000 0.757 242 G HN 0.614 nan 8.290 nan 0.000 0.560 243 A N -0.130 122.636 122.820 -0.090 0.000 2.390 243 A HA 0.465 4.785 4.320 0.000 0.000 0.232 243 A C 1.483 179.011 177.584 -0.092 0.000 1.233 243 A CA 0.938 52.922 52.037 -0.089 0.000 0.907 243 A CB -0.127 18.811 19.000 -0.103 0.000 0.967 243 A HN 0.411 nan 8.150 nan 0.000 0.512 244 T N 0.000 114.491 114.554 -0.105 0.000 3.816 244 T HA 0.000 4.350 4.350 0.000 0.000 0.228 244 T CA 0.000 62.036 62.100 -0.107 0.000 1.349 244 T CB 0.000 68.783 68.868 -0.142 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658