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 2zuc_1_A DATA FIRST_RESID 11 DATA SEQUENCE IKTINDLPGI SQTVINKLIE AGYSSLETLA VASPQDLSVA AGIPLSTAQK DATA SEQUENCE IIKEARDALD IRFKTALEVK KERMNVKKIS TGSQALDGLL AGGIETRTMT DATA SEQUENCE EFFGEFGSGK TQLCHQLSVN VQLPPEKGGL SGKAVYIDTE GTFRWERIEN DATA SEQUENCE MAKALGLDID NVMNNIYYIR AINTDHQIAI VDDLQELVSK DPSIKLIVVD DATA SEQUENCE SVTSHFRAEY PGRENLAVRQ QKLNKHLHQL TRLAEVYDIA VIITNQVMXX DATA SEQUENCE XXXXXXXXXX XXXXHTLYHV PGIRIQLKKS RGNRRIARVV DAPHLPEGEV DATA SEQUENCE VFALTEEGIR DAE 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 11 I HA 0.000 nan 4.170 nan 0.000 0.288 11 I C 0.000 176.117 176.117 0.000 0.000 1.063 11 I CA 0.000 61.298 61.300 -0.004 0.000 1.566 11 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 12 K N 1.469 121.871 120.400 0.003 0.000 2.349 12 K HA 0.794 5.114 4.320 -0.000 0.000 0.243 12 K C -0.856 175.752 176.600 0.013 0.000 1.058 12 K CA -0.970 55.322 56.287 0.009 0.000 0.871 12 K CB 1.667 34.173 32.500 0.010 0.000 1.337 12 K HN 0.845 nan 8.250 nan 0.000 0.469 13 T N 0.602 115.168 114.554 0.020 0.000 0.541 13 T HA -0.112 4.238 4.350 -0.000 0.000 0.774 13 T C 1.006 175.719 174.700 0.021 0.000 0.992 13 T CA 0.615 62.728 62.100 0.023 0.000 4.077 13 T CB -0.450 68.430 68.868 0.020 0.000 2.303 13 T HN 0.719 nan 8.240 nan 0.000 0.398 14 I N 1.633 122.219 120.570 0.027 0.000 2.454 14 I HA -0.155 4.015 4.170 -0.000 0.000 0.254 14 I C 2.151 178.276 176.117 0.014 0.000 1.156 14 I CA 1.417 62.731 61.300 0.025 0.000 1.433 14 I CB -0.409 37.611 38.000 0.034 0.000 1.082 14 I HN 0.524 nan 8.210 nan 0.000 0.432 15 N N 1.676 120.383 118.700 0.012 0.000 2.348 15 N HA -0.172 4.568 4.740 -0.000 0.000 0.185 15 N C 0.991 176.503 175.510 0.002 0.000 1.019 15 N CA 1.444 54.497 53.050 0.005 0.000 0.880 15 N CB -0.366 38.124 38.487 0.005 0.000 0.965 15 N HN 0.561 nan 8.380 nan 0.000 0.437 16 D N 0.735 121.138 120.400 0.004 0.000 2.340 16 D HA 0.089 4.729 4.640 -0.000 0.000 0.220 16 D C 0.486 176.787 176.300 0.002 0.000 1.039 16 D CA -0.001 54.001 54.000 0.002 0.000 0.866 16 D CB 0.423 41.224 40.800 0.002 0.000 0.913 16 D HN 0.222 nan 8.370 nan 0.000 0.523 17 L N 3.152 124.376 121.223 0.003 0.000 2.455 17 L HA 0.112 4.452 4.340 -0.000 0.000 0.272 17 L C -1.672 175.197 176.870 -0.001 0.000 1.174 17 L CA -1.218 53.623 54.840 0.002 0.000 0.869 17 L CB 0.312 42.372 42.059 0.002 0.000 1.130 17 L HN -0.151 nan 8.230 nan 0.000 0.474 18 P HA 0.037 nan 4.420 nan 0.000 0.274 18 P C 0.441 177.739 177.300 -0.004 0.000 1.256 18 P CA -0.147 62.952 63.100 -0.002 0.000 0.795 18 P CB 0.526 32.225 31.700 -0.000 0.000 1.038 19 G N 0.071 108.869 108.800 -0.004 0.000 2.467 19 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.302 19 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.302 19 G C -0.104 174.791 174.900 -0.008 0.000 0.930 19 G CA 0.320 45.417 45.100 -0.005 0.000 1.008 19 G HN 0.557 nan 8.290 nan 0.000 0.512 20 I N 0.581 121.145 120.570 -0.009 0.000 2.466 20 I HA 0.502 4.672 4.170 -0.000 0.000 0.289 20 I C 0.566 176.676 176.117 -0.012 0.000 1.026 20 I CA -0.889 60.404 61.300 -0.012 0.000 1.078 20 I CB 1.773 39.766 38.000 -0.012 0.000 1.249 20 I HN 0.131 nan 8.210 nan 0.000 0.429 21 S N 4.889 120.581 115.700 -0.014 0.000 2.580 21 S HA 0.056 4.526 4.470 -0.000 0.000 0.266 21 S C 0.722 175.313 174.600 -0.014 0.000 1.354 21 S CA -0.299 57.892 58.200 -0.014 0.000 1.008 21 S CB 0.706 63.898 63.200 -0.015 0.000 0.898 21 S HN 0.688 nan 8.310 nan 0.000 0.555 22 Q N 0.879 120.671 119.800 -0.013 0.000 2.392 22 Q HA 0.005 4.345 4.340 -0.000 0.000 0.203 22 Q C 1.713 177.706 176.000 -0.012 0.000 0.917 22 Q CA 1.338 57.133 55.803 -0.013 0.000 0.939 22 Q CB -0.597 28.132 28.738 -0.014 0.000 1.063 22 Q HN 0.907 nan 8.270 nan 0.000 0.516 23 T N -3.002 111.545 114.554 -0.013 0.000 2.896 23 T HA -0.072 4.278 4.350 -0.000 0.000 0.263 23 T C 1.701 176.392 174.700 -0.015 0.000 1.050 23 T CA 1.037 63.130 62.100 -0.013 0.000 1.140 23 T CB -0.738 68.122 68.868 -0.012 0.000 0.877 23 T HN 0.159 nan 8.240 nan 0.000 0.457 24 V N 0.492 120.394 119.914 -0.020 0.000 2.453 24 V HA 0.125 4.245 4.120 -0.000 0.000 0.247 24 V C 2.436 178.514 176.094 -0.027 0.000 1.048 24 V CA 0.917 63.200 62.300 -0.028 0.000 1.049 24 V CB -1.060 30.741 31.823 -0.036 0.000 0.672 24 V HN 0.495 nan 8.190 nan 0.000 0.457 25 I N 1.577 122.136 120.570 -0.018 0.000 2.399 25 I HA -0.259 3.911 4.170 -0.000 0.000 0.254 25 I C 2.232 178.348 176.117 -0.002 0.000 1.146 25 I CA 2.382 63.677 61.300 -0.010 0.000 1.412 25 I CB -0.587 37.410 38.000 -0.006 0.000 1.076 25 I HN 0.470 nan 8.210 nan 0.000 0.432 26 N N 0.525 119.223 118.700 -0.004 0.000 2.305 26 N HA -0.062 4.678 4.740 -0.000 0.000 0.179 26 N C 1.574 177.086 175.510 0.003 0.000 1.019 26 N CA 0.596 53.647 53.050 0.003 0.000 0.869 26 N CB 0.026 38.513 38.487 0.000 0.000 1.000 26 N HN 0.201 nan 8.380 nan 0.000 0.431 27 K N 0.453 120.848 120.400 -0.009 0.000 2.280 27 K HA -0.008 4.312 4.320 -0.000 0.000 0.202 27 K C 1.428 178.017 176.600 -0.019 0.000 1.047 27 K CA 0.677 56.955 56.287 -0.014 0.000 0.942 27 K CB 0.022 32.506 32.500 -0.027 0.000 0.739 27 K HN 0.207 nan 8.250 nan 0.000 0.457 28 L N 0.303 121.511 121.223 -0.024 0.000 2.102 28 L HA -0.007 4.332 4.340 -0.000 0.000 0.202 28 L C 2.335 179.252 176.870 0.079 0.000 1.076 28 L CA 0.589 55.410 54.840 -0.031 0.000 0.761 28 L CB -0.095 41.931 42.059 -0.055 0.000 0.921 28 L HN 0.128 nan 8.230 nan 0.000 0.444 29 I N -0.310 120.297 120.570 0.063 0.000 2.546 29 I HA -0.209 3.961 4.170 -0.000 0.000 0.255 29 I C 2.204 178.363 176.117 0.070 0.000 1.163 29 I CA 1.007 62.353 61.300 0.077 0.000 1.457 29 I CB 0.075 38.104 38.000 0.049 0.000 1.092 29 I HN 0.272 nan 8.210 nan 0.000 0.434 30 E N 0.640 120.872 120.200 0.053 0.000 2.418 30 E HA -0.062 4.287 4.350 -0.000 0.000 0.197 30 E C 1.808 178.447 176.600 0.064 0.000 1.026 30 E CA 0.909 57.336 56.400 0.045 0.000 0.862 30 E CB 0.155 29.871 29.700 0.028 0.000 0.799 30 E HN 0.565 nan 8.360 nan 0.000 0.518 31 A N -0.374 122.508 122.820 0.104 0.000 2.267 31 A HA 0.382 4.702 4.320 -0.000 0.000 0.213 31 A C 1.640 179.351 177.584 0.211 0.000 1.192 31 A CA 0.924 53.056 52.037 0.158 0.000 0.851 31 A CB 0.355 19.456 19.000 0.169 0.000 0.881 31 A HN 0.252 nan 8.150 nan 0.000 0.494 32 G N -2.220 106.683 108.800 0.172 0.000 2.184 32 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.206 32 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.206 32 G C -0.170 174.741 174.900 0.019 0.000 0.995 32 G CA 0.006 45.147 45.100 0.069 0.000 0.651 32 G HN 0.338 nan 8.290 nan 0.000 0.511 33 Y N 2.685 122.987 120.300 0.004 0.000 2.691 33 Y HA 0.450 5.000 4.550 -0.000 0.000 0.338 33 Y C 1.763 177.666 175.900 0.005 0.000 1.148 33 Y CA -0.054 58.049 58.100 0.004 0.000 1.430 33 Y CB 0.679 39.141 38.460 0.004 0.000 1.303 33 Y HN 0.262 nan 8.280 nan 0.000 0.499 34 S N -0.902 114.851 115.700 0.087 0.000 2.468 34 S HA 0.052 4.522 4.470 -0.000 0.000 0.226 34 S C 0.806 175.439 174.600 0.055 0.000 1.051 34 S CA 0.117 58.356 58.200 0.065 0.000 0.943 34 S CB -0.180 63.042 63.200 0.036 0.000 0.810 34 S HN 0.408 nan 8.310 nan 0.000 0.509 35 S N 0.857 116.581 115.700 0.040 0.000 2.654 35 S HA 0.609 5.079 4.470 -0.000 0.000 0.283 35 S C 0.791 175.422 174.600 0.051 0.000 1.180 35 S CA -0.902 57.319 58.200 0.035 0.000 1.021 35 S CB 0.998 64.207 63.200 0.014 0.000 1.018 35 S HN 0.243 nan 8.310 nan 0.000 0.532 36 L N 0.794 122.042 121.223 0.041 0.000 2.095 36 L HA -0.061 4.279 4.340 -0.000 0.000 0.204 36 L C 2.762 179.657 176.870 0.042 0.000 1.080 36 L CA 1.397 56.264 54.840 0.045 0.000 0.759 36 L CB -0.559 41.518 42.059 0.031 0.000 0.914 36 L HN 0.902 nan 8.230 nan 0.000 0.439 37 E N -1.301 118.916 120.200 0.027 0.000 2.268 37 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 37 E C 1.715 178.328 176.600 0.022 0.000 0.995 37 E CA 1.417 57.830 56.400 0.021 0.000 0.836 37 E CB -0.382 29.324 29.700 0.010 0.000 0.763 37 E HN 0.273 nan 8.360 nan 0.000 0.491 38 T N 1.102 115.667 114.554 0.019 0.000 2.942 38 T HA 0.052 4.402 4.350 -0.000 0.000 0.265 38 T C 1.697 176.435 174.700 0.062 0.000 1.062 38 T CA 0.524 62.620 62.100 -0.007 0.000 1.139 38 T CB -0.028 68.796 68.868 -0.074 0.000 0.883 38 T HN 0.124 nan 8.240 nan 0.000 0.468 39 L N 0.384 121.688 121.223 0.136 0.000 2.209 39 L HA 0.142 4.481 4.340 -0.000 0.000 0.207 39 L C 2.848 179.789 176.870 0.118 0.000 1.094 39 L CA 0.635 55.601 54.840 0.210 0.000 0.790 39 L CB -0.388 41.778 42.059 0.179 0.000 0.932 39 L HN 0.203 nan 8.230 nan 0.000 0.447 40 A N -0.055 122.810 122.820 0.076 0.000 1.933 40 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 40 A C 1.957 179.572 177.584 0.051 0.000 1.175 40 A CA 1.837 53.906 52.037 0.053 0.000 0.628 40 A CB -0.630 18.392 19.000 0.037 0.000 0.814 40 A HN 0.315 nan 8.150 nan 0.000 0.444 41 V N -3.604 116.340 119.914 0.050 0.000 3.596 41 V HA 0.603 4.723 4.120 -0.000 0.000 0.289 41 V C 0.938 177.064 176.094 0.054 0.000 1.336 41 V CA -0.199 62.126 62.300 0.042 0.000 1.137 41 V CB -1.405 30.433 31.823 0.026 0.000 0.966 41 V HN 0.543 nan 8.190 nan 0.000 0.428 42 A N 1.487 124.360 122.820 0.088 0.000 2.340 42 A HA 0.649 4.969 4.320 -0.000 0.000 0.268 42 A C 0.682 178.322 177.584 0.094 0.000 1.100 42 A CA 0.388 52.501 52.037 0.126 0.000 0.803 42 A CB 0.382 19.550 19.000 0.281 0.000 1.043 42 A HN 0.919 nan 8.150 nan 0.000 0.488 43 S N 2.684 118.436 115.700 0.087 0.000 2.465 43 S HA 0.378 4.848 4.470 -0.000 0.000 0.279 43 S C -1.566 173.065 174.600 0.051 0.000 1.201 43 S CA -0.945 57.289 58.200 0.058 0.000 1.053 43 S CB 0.940 64.168 63.200 0.047 0.000 0.953 43 S HN 0.550 nan 8.310 nan 0.000 0.488 44 P HA -0.247 nan 4.420 nan 0.000 0.217 44 P C 1.380 178.683 177.300 0.004 0.000 1.148 44 P CA 1.296 64.402 63.100 0.009 0.000 0.828 44 P CB 0.196 31.899 31.700 0.005 0.000 0.783 45 Q N 0.673 120.481 119.800 0.013 0.000 1.993 45 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 45 Q C 1.787 177.797 176.000 0.016 0.000 0.984 45 Q CA 2.211 58.021 55.803 0.011 0.000 0.837 45 Q CB -0.655 28.091 28.738 0.014 0.000 0.902 45 Q HN 0.119 nan 8.270 nan 0.000 0.423 46 D N -0.213 120.209 120.400 0.035 0.000 2.218 46 D HA -0.148 4.492 4.640 -0.000 0.000 0.204 46 D C 1.576 177.915 176.300 0.065 0.000 0.976 46 D CA 0.795 54.829 54.000 0.056 0.000 0.853 46 D CB 0.056 40.902 40.800 0.077 0.000 0.939 46 D HN 0.219 nan 8.370 nan 0.000 0.481 47 L N -0.274 120.969 121.223 0.033 0.000 2.179 47 L HA 0.034 4.374 4.340 -0.000 0.000 0.208 47 L C 1.994 178.797 176.870 -0.112 0.000 1.096 47 L CA 1.327 56.118 54.840 -0.082 0.000 0.779 47 L CB -0.679 41.284 42.059 -0.159 0.000 0.922 47 L HN -0.129 nan 8.230 nan 0.000 0.443 48 S N -1.439 114.227 115.700 -0.057 0.000 2.382 48 S HA -0.118 4.352 4.470 -0.000 0.000 0.228 48 S C 1.847 176.427 174.600 -0.034 0.000 1.027 48 S CA 1.474 59.644 58.200 -0.050 0.000 0.991 48 S CB -0.208 62.975 63.200 -0.028 0.000 0.823 48 S HN 0.322 nan 8.310 nan 0.000 0.469 49 V N 1.601 121.507 119.914 -0.014 0.000 2.302 49 V HA 0.030 4.150 4.120 -0.000 0.000 0.243 49 V C 2.783 178.880 176.094 0.005 0.000 1.036 49 V CA 1.487 63.786 62.300 -0.001 0.000 1.020 49 V CB -1.270 30.560 31.823 0.012 0.000 0.657 49 V HN 0.546 nan 8.190 nan 0.000 0.453 50 A N -0.165 122.669 122.820 0.023 0.000 1.986 50 A HA -0.112 4.208 4.320 -0.000 0.000 0.220 50 A C 2.092 179.690 177.584 0.023 0.000 1.171 50 A CA 2.373 54.442 52.037 0.054 0.000 0.640 50 A CB -0.475 18.614 19.000 0.147 0.000 0.811 50 A HN 0.652 nan 8.150 nan 0.000 0.451 51 A N -2.290 120.507 122.820 -0.040 0.000 2.431 51 A HA 0.475 4.794 4.320 -0.000 0.000 0.239 51 A C 1.482 179.039 177.584 -0.046 0.000 1.230 51 A CA 0.983 52.983 52.037 -0.062 0.000 0.928 51 A CB -0.574 18.331 19.000 -0.159 0.000 1.006 51 A HN 1.930 nan 8.150 nan 0.000 0.520 52 G N 0.268 109.048 108.800 -0.034 0.000 2.359 52 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.298 52 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.298 52 G C -0.226 174.653 174.900 -0.035 0.000 1.030 52 G CA 0.679 45.763 45.100 -0.026 0.000 1.149 52 G HN 0.516 nan 8.290 nan 0.000 0.512 53 I N 0.203 120.746 120.570 -0.046 0.000 2.608 53 I HA 0.320 4.490 4.170 -0.000 0.000 0.295 53 I C -2.123 173.971 176.117 -0.039 0.000 1.049 53 I CA -2.801 58.469 61.300 -0.049 0.000 1.063 53 I CB 2.504 40.458 38.000 -0.076 0.000 1.248 53 I HN -0.085 nan 8.210 nan 0.000 0.424 54 P HA -0.062 nan 4.420 nan 0.000 0.264 54 P C 0.526 177.811 177.300 -0.025 0.000 1.179 54 P CA 0.005 63.091 63.100 -0.023 0.000 0.763 54 P CB 0.662 32.350 31.700 -0.020 0.000 0.806 55 L N 3.174 124.385 121.223 -0.019 0.000 2.131 55 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 55 L C 2.031 178.891 176.870 -0.016 0.000 1.092 55 L CA 1.960 56.789 54.840 -0.017 0.000 0.759 55 L CB -0.792 41.260 42.059 -0.011 0.000 0.903 55 L HN 0.290 nan 8.230 nan 0.000 0.435 56 S N -1.325 114.366 115.700 -0.014 0.000 2.356 56 S HA -0.194 4.276 4.470 -0.000 0.000 0.223 56 S C 1.797 176.387 174.600 -0.016 0.000 1.032 56 S CA 1.852 60.045 58.200 -0.012 0.000 1.005 56 S CB -0.706 62.488 63.200 -0.010 0.000 0.867 56 S HN 0.541 nan 8.310 nan 0.000 0.449 57 T N 2.231 116.773 114.554 -0.021 0.000 2.915 57 T HA 0.065 4.415 4.350 -0.000 0.000 0.269 57 T C 2.076 176.754 174.700 -0.037 0.000 1.071 57 T CA 1.023 63.107 62.100 -0.027 0.000 1.132 57 T CB -0.391 68.459 68.868 -0.030 0.000 0.878 57 T HN 0.469 nan 8.240 nan 0.000 0.479 58 A N 1.669 124.465 122.820 -0.041 0.000 1.872 58 A HA -0.100 4.220 4.320 -0.000 0.000 0.214 58 A C 2.249 179.813 177.584 -0.033 0.000 1.187 58 A CA 1.116 53.121 52.037 -0.053 0.000 0.614 58 A CB -0.594 18.374 19.000 -0.053 0.000 0.826 58 A HN 0.497 nan 8.150 nan 0.000 0.442 59 Q N -0.622 119.167 119.800 -0.019 0.000 2.291 59 Q HA -0.193 4.147 4.340 -0.000 0.000 0.206 59 Q C 1.983 177.979 176.000 -0.006 0.000 0.976 59 Q CA 1.661 57.460 55.803 -0.007 0.000 0.875 59 Q CB -0.152 28.583 28.738 -0.003 0.000 0.927 59 Q HN 0.756 nan 8.270 nan 0.000 0.450 60 K N 1.151 121.544 120.400 -0.012 0.000 2.067 60 K HA -0.048 4.272 4.320 -0.000 0.000 0.203 60 K C 1.802 178.396 176.600 -0.009 0.000 1.048 60 K CA 0.761 57.043 56.287 -0.009 0.000 0.954 60 K CB 0.039 32.532 32.500 -0.011 0.000 0.737 60 K HN 0.076 nan 8.250 nan 0.000 0.444 61 I N 1.105 121.664 120.570 -0.018 0.000 2.361 61 I HA -0.217 3.952 4.170 -0.000 0.000 0.251 61 I C 2.105 178.219 176.117 -0.005 0.000 1.133 61 I CA 1.097 62.386 61.300 -0.018 0.000 1.413 61 I CB -0.223 37.752 38.000 -0.041 0.000 1.073 61 I HN 0.199 nan 8.210 nan 0.000 0.424 62 I N 0.505 121.074 120.570 -0.002 0.000 2.546 62 I HA -0.196 3.974 4.170 -0.000 0.000 0.255 62 I C 2.489 178.618 176.117 0.020 0.000 1.163 62 I CA 1.074 62.384 61.300 0.017 0.000 1.457 62 I CB -0.242 37.771 38.000 0.022 0.000 1.092 62 I HN 0.181 nan 8.210 nan 0.000 0.434 63 K N 0.662 121.070 120.400 0.013 0.000 2.031 63 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 63 K C 2.054 178.662 176.600 0.015 0.000 1.049 63 K CA 0.986 57.282 56.287 0.015 0.000 0.939 63 K CB 0.076 32.583 32.500 0.011 0.000 0.717 63 K HN 0.211 nan 8.250 nan 0.000 0.438 64 E N 0.644 120.850 120.200 0.010 0.000 2.049 64 E HA -0.230 4.120 4.350 -0.000 0.000 0.198 64 E C 2.059 178.667 176.600 0.014 0.000 1.007 64 E CA 1.435 57.841 56.400 0.010 0.000 0.809 64 E CB -0.309 29.394 29.700 0.005 0.000 0.749 64 E HN 0.308 nan 8.360 nan 0.000 0.450 65 A N 1.606 124.436 122.820 0.017 0.000 1.940 65 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 65 A C 2.204 179.803 177.584 0.024 0.000 1.176 65 A CA 1.644 53.696 52.037 0.024 0.000 0.631 65 A CB -0.550 18.471 19.000 0.036 0.000 0.814 65 A HN 0.100 nan 8.150 nan 0.000 0.446 66 R N -0.709 119.806 120.500 0.025 0.000 2.189 66 R HA -0.104 4.236 4.340 -0.000 0.000 0.218 66 R C 0.796 177.108 176.300 0.020 0.000 1.074 66 R CA 1.350 57.465 56.100 0.025 0.000 0.991 66 R CB -0.117 30.201 30.300 0.030 0.000 0.883 66 R HN 0.477 nan 8.270 nan 0.000 0.457 67 D N -0.007 120.404 120.400 0.018 0.000 2.216 67 D HA -0.007 4.633 4.640 -0.000 0.000 0.208 67 D C 1.615 177.921 176.300 0.010 0.000 0.960 67 D CA 1.001 55.010 54.000 0.016 0.000 0.861 67 D CB -0.055 40.754 40.800 0.016 0.000 0.985 67 D HN 0.240 nan 8.370 nan 0.000 0.493 68 A N 0.954 123.780 122.820 0.010 0.000 2.076 68 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 68 A C 2.270 179.856 177.584 0.004 0.000 1.160 68 A CA 0.804 52.845 52.037 0.007 0.000 0.653 68 A CB -0.747 18.259 19.000 0.010 0.000 0.801 68 A HN 0.208 nan 8.150 nan 0.000 0.455 69 L N -1.040 120.184 121.223 0.003 0.000 2.141 69 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 69 L C 0.625 177.485 176.870 -0.016 0.000 1.094 69 L CA 0.968 55.804 54.840 -0.005 0.000 0.763 69 L CB -0.430 41.625 42.059 -0.007 0.000 0.908 69 L HN 0.565 nan 8.230 nan 0.000 0.437 70 D N 1.241 121.632 120.400 -0.016 0.000 3.437 70 D HA -0.199 4.440 4.640 -0.000 0.000 0.243 70 D C -0.461 175.805 176.300 -0.057 0.000 1.104 70 D CA 0.199 54.184 54.000 -0.023 0.000 1.009 70 D CB -0.644 40.148 40.800 -0.013 0.000 0.937 70 D HN 0.205 nan 8.370 nan 0.000 0.417 71 I N 3.434 123.956 120.570 -0.080 0.000 2.307 71 I HA 0.261 4.431 4.170 -0.000 0.000 0.289 71 I C 0.822 176.805 176.117 -0.224 0.000 1.021 71 I CA -0.528 60.661 61.300 -0.185 0.000 1.224 71 I CB 1.058 38.944 38.000 -0.190 0.000 1.376 71 I HN -0.034 nan 8.210 nan 0.000 0.470 72 R N 5.681 126.030 120.500 -0.251 0.000 2.445 72 R HA 0.453 4.793 4.340 -0.000 0.000 0.308 72 R C -1.200 174.935 176.300 -0.275 0.000 0.961 72 R CA -0.809 55.196 56.100 -0.159 0.000 0.862 72 R CB 1.574 31.835 30.300 -0.063 0.000 1.144 72 R HN 0.349 nan 8.270 nan 0.000 0.447 73 F N 3.264 123.218 119.950 0.006 0.000 2.303 73 F HA 0.357 4.884 4.527 -0.000 0.000 0.368 73 F C 1.029 176.830 175.800 0.003 0.000 1.105 73 F CA -0.298 57.705 58.000 0.005 0.000 1.153 73 F CB 0.806 39.808 39.000 0.005 0.000 1.362 73 F HN 0.039 nan 8.300 nan 0.000 0.511 74 K N 1.209 121.677 120.400 0.114 0.000 2.090 74 K HA 0.401 4.721 4.320 -0.000 0.000 0.250 74 K C 0.490 177.139 176.600 0.081 0.000 1.004 74 K CA -0.657 55.676 56.287 0.077 0.000 0.919 74 K CB 1.060 33.577 32.500 0.029 0.000 1.045 74 K HN 0.511 nan 8.250 nan 0.000 0.471 75 T N -1.857 112.729 114.554 0.054 0.000 2.788 75 T HA 0.210 4.560 4.350 -0.000 0.000 0.287 75 T C 1.264 175.985 174.700 0.034 0.000 1.007 75 T CA -0.442 61.685 62.100 0.044 0.000 1.005 75 T CB 1.293 70.178 68.868 0.029 0.000 1.012 75 T HN 0.573 nan 8.240 nan 0.000 0.530 76 A N 0.413 123.251 122.820 0.030 0.000 1.969 76 A HA 0.069 4.388 4.320 -0.000 0.000 0.218 76 A C 2.115 179.708 177.584 0.015 0.000 1.169 76 A CA 1.093 53.144 52.037 0.023 0.000 0.635 76 A CB -0.913 18.099 19.000 0.020 0.000 0.810 76 A HN 0.801 nan 8.150 nan 0.000 0.445 77 L N -0.171 121.060 121.223 0.013 0.000 2.056 77 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 77 L C 2.339 179.213 176.870 0.006 0.000 1.078 77 L CA 2.422 57.267 54.840 0.009 0.000 0.749 77 L CB -0.364 41.700 42.059 0.008 0.000 0.901 77 L HN 0.582 nan 8.230 nan 0.000 0.433 78 E N -1.091 119.114 120.200 0.009 0.000 2.153 78 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 78 E C 2.014 178.614 176.600 -0.001 0.000 0.988 78 E CA 1.428 57.830 56.400 0.005 0.000 0.811 78 E CB 0.074 29.780 29.700 0.009 0.000 0.746 78 E HN 0.411 nan 8.360 nan 0.000 0.466 79 V N 1.497 121.413 119.914 0.003 0.000 2.379 79 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 79 V C 2.497 178.588 176.094 -0.005 0.000 1.044 79 V CA 1.977 64.275 62.300 -0.003 0.000 1.036 79 V CB -0.522 31.302 31.823 0.002 0.000 0.664 79 V HN 0.288 nan 8.190 nan 0.000 0.453 80 K N 0.492 120.891 120.400 -0.001 0.000 2.160 80 K HA -0.255 4.065 4.320 -0.000 0.000 0.206 80 K C 2.128 178.725 176.600 -0.005 0.000 1.047 80 K CA 1.724 58.010 56.287 -0.002 0.000 0.930 80 K CB -0.125 32.376 32.500 0.001 0.000 0.720 80 K HN 0.413 nan 8.250 nan 0.000 0.450 81 K N 0.533 120.930 120.400 -0.006 0.000 2.057 81 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 81 K C 1.962 178.553 176.600 -0.014 0.000 1.050 81 K CA 1.709 57.991 56.287 -0.008 0.000 0.935 81 K CB -0.026 32.470 32.500 -0.008 0.000 0.715 81 K HN 0.319 nan 8.250 nan 0.000 0.439 82 E N 0.423 120.612 120.200 -0.018 0.000 2.268 82 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 82 E C 1.947 178.531 176.600 -0.026 0.000 0.995 82 E CA 0.626 57.009 56.400 -0.028 0.000 0.836 82 E CB 0.073 29.752 29.700 -0.036 0.000 0.763 82 E HN 0.220 nan 8.360 nan 0.000 0.491 83 R N -0.052 120.437 120.500 -0.017 0.000 2.127 83 R HA 0.096 4.436 4.340 -0.000 0.000 0.217 83 R C 2.169 178.462 176.300 -0.011 0.000 1.074 83 R CA 0.747 56.839 56.100 -0.013 0.000 0.991 83 R CB 0.028 30.323 30.300 -0.008 0.000 0.895 83 R HN 0.215 nan 8.270 nan 0.000 0.450 84 M N 0.178 119.773 119.600 -0.010 0.000 2.388 84 M HA -0.041 4.439 4.480 -0.000 0.000 0.265 84 M C 1.554 177.848 176.300 -0.010 0.000 1.088 84 M CA 0.724 56.020 55.300 -0.007 0.000 1.134 84 M CB -0.120 32.476 32.600 -0.005 0.000 1.384 84 M HN 0.022 nan 8.290 nan 0.000 0.447 85 N N 0.887 119.579 118.700 -0.014 0.000 2.571 85 N HA 0.006 4.746 4.740 -0.000 0.000 0.189 85 N C -0.780 174.718 175.510 -0.019 0.000 1.154 85 N CA 0.369 53.408 53.050 -0.017 0.000 0.907 85 N CB 0.612 39.084 38.487 -0.024 0.000 0.977 85 N HN 0.070 nan 8.380 nan 0.000 0.449 86 V N 0.581 120.485 119.914 -0.016 0.000 3.000 86 V HA 0.284 4.404 4.120 -0.000 0.000 0.300 86 V C -1.659 174.430 176.094 -0.008 0.000 1.251 86 V CA -0.885 61.407 62.300 -0.014 0.000 0.972 86 V CB 2.271 34.080 31.823 -0.024 0.000 1.065 86 V HN -0.160 nan 8.190 nan 0.000 0.431 87 K N 4.545 124.943 120.400 -0.003 0.000 2.270 87 K HA 0.699 5.018 4.320 -0.000 0.000 0.255 87 K C -1.047 175.555 176.600 0.004 0.000 0.936 87 K CA -0.610 55.678 56.287 0.001 0.000 0.809 87 K CB 2.203 34.705 32.500 0.005 0.000 1.131 87 K HN 0.637 nan 8.250 nan 0.000 0.427 88 K N 1.915 122.318 120.400 0.005 0.000 2.435 88 K HA 0.560 4.880 4.320 -0.000 0.000 0.251 88 K C -0.282 176.324 176.600 0.011 0.000 0.954 88 K CA -0.794 55.498 56.287 0.008 0.000 0.820 88 K CB 1.995 34.498 32.500 0.005 0.000 1.292 88 K HN 0.399 nan 8.250 nan 0.000 0.436 89 I N 1.916 122.496 120.570 0.015 0.000 2.325 89 I HA 0.096 4.266 4.170 -0.000 0.000 0.291 89 I C 0.542 176.667 176.117 0.014 0.000 1.019 89 I CA -0.464 60.847 61.300 0.018 0.000 1.302 89 I CB 1.338 39.353 38.000 0.025 0.000 1.401 89 I HN 0.583 nan 8.210 nan 0.000 0.485 90 S N 2.662 118.367 115.700 0.007 0.000 2.565 90 S HA 0.119 4.589 4.470 -0.000 0.000 0.276 90 S C 1.173 175.765 174.600 -0.013 0.000 1.326 90 S CA -0.158 58.040 58.200 -0.004 0.000 1.045 90 S CB 1.394 64.592 63.200 -0.005 0.000 0.918 90 S HN 0.806 nan 8.310 nan 0.000 0.505 91 T N -0.445 114.087 114.554 -0.037 0.000 3.055 91 T HA 0.351 4.701 4.350 -0.000 0.000 0.265 91 T C 1.546 176.200 174.700 -0.076 0.000 1.111 91 T CA 0.821 62.876 62.100 -0.076 0.000 1.118 91 T CB -0.739 68.044 68.868 -0.141 0.000 0.909 91 T HN 1.841 nan 8.240 nan 0.000 0.501 92 G N 0.816 109.586 108.800 -0.050 0.000 2.284 92 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 92 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 92 G C 0.357 175.239 174.900 -0.029 0.000 1.009 92 G CA 0.227 45.307 45.100 -0.032 0.000 0.625 92 G HN 1.294 nan 8.290 nan 0.000 0.501 93 S N 1.053 116.719 115.700 -0.056 0.000 2.448 93 S HA 0.563 5.033 4.470 -0.000 0.000 0.320 93 S C 1.373 175.953 174.600 -0.032 0.000 1.071 93 S CA 0.178 58.359 58.200 -0.032 0.000 1.113 93 S CB 1.618 64.791 63.200 -0.045 0.000 0.972 93 S HN 0.202 nan 8.310 nan 0.000 0.465 94 Q N 3.795 123.590 119.800 -0.008 0.000 2.133 94 Q HA -0.168 4.172 4.340 -0.000 0.000 0.208 94 Q C 2.423 178.420 176.000 -0.005 0.000 0.991 94 Q CA 2.209 58.008 55.803 -0.006 0.000 0.867 94 Q CB -1.189 27.551 28.738 0.004 0.000 0.911 94 Q HN 0.960 nan 8.270 nan 0.000 0.417 95 A N 0.865 123.690 122.820 0.010 0.000 1.859 95 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 95 A C 2.168 179.751 177.584 -0.002 0.000 1.209 95 A CA 1.838 53.888 52.037 0.022 0.000 0.639 95 A CB -1.037 18.003 19.000 0.066 0.000 0.835 95 A HN 0.349 nan 8.150 nan 0.000 0.450 96 L N 0.204 121.398 121.223 -0.047 0.000 1.990 96 L HA -0.233 4.107 4.340 -0.000 0.000 0.213 96 L C 1.969 178.801 176.870 -0.063 0.000 1.072 96 L CA 2.584 57.355 54.840 -0.115 0.000 0.755 96 L CB -0.926 40.931 42.059 -0.337 0.000 0.889 96 L HN 0.445 nan 8.230 nan 0.000 0.432 97 D N -0.653 119.713 120.400 -0.057 0.000 2.133 97 D HA -0.205 4.435 4.640 -0.000 0.000 0.192 97 D C 2.038 178.329 176.300 -0.015 0.000 1.001 97 D CA 1.633 55.616 54.000 -0.029 0.000 0.844 97 D CB -0.498 40.288 40.800 -0.023 0.000 0.944 97 D HN 0.534 nan 8.370 nan 0.000 0.447 98 G N 0.990 109.783 108.800 -0.012 0.000 2.440 98 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 98 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 98 G C 1.679 176.576 174.900 -0.004 0.000 1.154 98 G CA 0.739 45.835 45.100 -0.006 0.000 0.767 98 G HN 0.277 nan 8.290 nan 0.000 0.552 99 L N 0.138 121.361 121.223 -0.001 0.000 2.093 99 L HA 0.185 4.525 4.340 -0.000 0.000 0.208 99 L C 2.090 178.962 176.870 0.003 0.000 1.085 99 L CA 1.235 56.077 54.840 0.005 0.000 0.755 99 L CB -0.170 41.897 42.059 0.014 0.000 0.904 99 L HN 0.166 nan 8.230 nan 0.000 0.435 100 L N 0.388 121.612 121.223 0.002 0.000 2.672 100 L HA 0.273 4.613 4.340 -0.000 0.000 0.236 100 L C 1.404 178.275 176.870 0.002 0.000 1.186 100 L CA 0.343 55.185 54.840 0.004 0.000 0.977 100 L CB -0.774 41.294 42.059 0.015 0.000 1.203 100 L HN 0.390 nan 8.230 nan 0.000 0.448 101 A N -0.056 122.764 122.820 -0.000 0.000 2.816 101 A HA -0.190 4.130 4.320 -0.000 0.000 0.270 101 A C 1.455 179.035 177.584 -0.006 0.000 1.413 101 A CA 1.054 53.089 52.037 -0.003 0.000 0.866 101 A CB -1.828 17.174 19.000 0.002 0.000 1.032 101 A HN 0.867 nan 8.150 nan 0.000 0.642 102 G N -4.226 104.572 108.800 -0.005 0.000 2.705 102 G HA2 0.557 4.517 3.960 -0.000 0.000 0.193 102 G HA3 0.557 4.517 3.960 -0.000 0.000 0.193 102 G C 0.705 175.604 174.900 -0.002 0.000 1.015 102 G CA 0.979 46.076 45.100 -0.005 0.000 0.743 102 G HN 2.966 nan 8.290 nan 0.000 0.476 103 G N -0.727 108.075 108.800 0.003 0.000 2.320 103 G HA2 0.454 4.414 3.960 -0.000 0.000 0.274 103 G HA3 0.454 4.414 3.960 -0.000 0.000 0.274 103 G C -1.533 173.379 174.900 0.021 0.000 1.324 103 G CA -0.141 44.965 45.100 0.010 0.000 0.957 103 G HN 0.892 nan 8.290 nan 0.000 0.481 104 I N 1.870 122.460 120.570 0.033 0.000 2.396 104 I HA 0.329 4.499 4.170 -0.000 0.000 0.289 104 I C 0.747 176.876 176.117 0.020 0.000 1.056 104 I CA 0.087 61.408 61.300 0.036 0.000 1.365 104 I CB 1.196 39.235 38.000 0.064 0.000 1.407 104 I HN 0.441 nan 8.210 nan 0.000 0.509 105 E N 3.733 123.939 120.200 0.010 0.000 2.277 105 E HA 0.337 4.687 4.350 -0.000 0.000 0.274 105 E C 0.243 176.849 176.600 0.009 0.000 1.022 105 E CA -0.429 55.976 56.400 0.009 0.000 0.853 105 E CB 1.075 30.780 29.700 0.009 0.000 1.086 105 E HN 0.713 nan 8.360 nan 0.000 0.397 106 T N -0.332 114.229 114.554 0.011 0.000 2.833 106 T HA 0.184 4.534 4.350 -0.000 0.000 0.312 106 T C 0.861 175.570 174.700 0.015 0.000 1.085 106 T CA -0.424 61.684 62.100 0.014 0.000 0.955 106 T CB 0.503 69.382 68.868 0.018 0.000 1.353 106 T HN 0.721 nan 8.240 nan 0.000 0.544 107 R N -0.960 119.553 120.500 0.022 0.000 4.004 107 R HA -0.174 4.166 4.340 -0.000 0.000 0.338 107 R C -0.019 176.293 176.300 0.019 0.000 1.238 107 R CA 1.436 57.551 56.100 0.025 0.000 1.029 107 R CB -1.872 28.441 30.300 0.022 0.000 1.451 107 R HN 0.904 nan 8.270 nan 0.000 0.566 108 T N -0.876 113.683 114.554 0.009 0.000 2.909 108 T HA 0.533 4.883 4.350 -0.000 0.000 0.299 108 T C -0.769 173.918 174.700 -0.022 0.000 1.073 108 T CA -0.747 61.351 62.100 -0.004 0.000 0.999 108 T CB 1.514 70.380 68.868 -0.003 0.000 1.098 108 T HN 0.244 nan 8.240 nan 0.000 0.477 109 M N 3.846 123.423 119.600 -0.038 0.000 2.157 109 M HA 0.527 5.007 4.480 -0.000 0.000 0.354 109 M C -0.987 175.258 176.300 -0.091 0.000 1.170 109 M CA -0.026 55.237 55.300 -0.060 0.000 1.060 109 M CB 0.829 33.388 32.600 -0.068 0.000 1.615 109 M HN 0.588 nan 8.290 nan 0.000 0.460 110 T N 4.167 118.651 114.554 -0.116 0.000 2.807 110 T HA 0.364 4.714 4.350 -0.000 0.000 0.279 110 T C -1.049 173.495 174.700 -0.260 0.000 0.993 110 T CA -0.671 61.300 62.100 -0.214 0.000 0.970 110 T CB 1.493 70.204 68.868 -0.262 0.000 0.950 110 T HN 0.724 nan 8.240 nan 0.000 0.441 111 E N 2.389 122.409 120.200 -0.300 0.000 2.183 111 E HA 0.512 4.862 4.350 -0.000 0.000 0.271 111 E C -1.497 174.947 176.600 -0.259 0.000 0.919 111 E CA -0.746 55.545 56.400 -0.180 0.000 0.781 111 E CB 0.994 30.662 29.700 -0.053 0.000 1.140 111 E HN 0.491 nan 8.360 nan 0.000 0.402 112 F N 4.946 124.969 119.950 0.123 0.000 2.477 112 F HA 0.430 4.957 4.527 -0.000 0.000 0.335 112 F C -0.520 175.374 175.800 0.157 0.000 1.130 112 F CA -0.860 57.183 58.000 0.072 0.000 0.948 112 F CB 0.972 39.973 39.000 0.001 0.000 1.154 112 F HN 0.356 nan 8.300 nan 0.000 0.439 113 F N 0.667 120.711 119.950 0.157 0.000 2.588 113 F HA 1.040 5.567 4.527 -0.000 0.000 0.314 113 F C -0.239 175.618 175.800 0.096 0.000 1.069 113 F CA -1.286 56.772 58.000 0.097 0.000 0.931 113 F CB 1.985 41.005 39.000 0.035 0.000 1.260 113 F HN 0.686 nan 8.300 nan 0.000 0.465 114 G N 0.610 109.487 108.800 0.129 0.000 2.321 114 G HA2 0.280 4.239 3.960 -0.000 0.000 0.298 114 G HA3 0.280 4.239 3.960 -0.000 0.000 0.298 114 G C -1.927 173.030 174.900 0.095 0.000 1.385 114 G CA -0.979 44.141 45.100 0.033 0.000 0.856 114 G HN 1.079 nan 8.290 nan 0.000 0.584 115 E N -0.883 119.364 120.200 0.078 0.000 2.468 115 E HA 0.262 4.612 4.350 -0.000 0.000 0.263 115 E C -0.333 176.347 176.600 0.133 0.000 1.192 115 E CA -0.496 55.972 56.400 0.114 0.000 1.016 115 E CB 0.381 30.133 29.700 0.088 0.000 0.980 115 E HN 0.440 nan 8.360 nan 0.000 0.467 116 F N 1.113 121.078 119.950 0.025 0.000 2.529 116 F HA 0.295 4.822 4.527 -0.000 0.000 0.365 116 F C 1.247 177.047 175.800 -0.000 0.000 1.102 116 F CA 1.274 59.285 58.000 0.019 0.000 1.271 116 F CB 0.612 39.623 39.000 0.019 0.000 1.120 116 F HN 0.596 nan 8.300 nan 0.000 0.579 117 G N 2.818 111.207 108.800 -0.686 0.000 2.184 117 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.264 117 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.264 117 G C 1.025 175.790 174.900 -0.225 0.000 0.975 117 G CA 0.741 45.565 45.100 -0.459 0.000 0.642 117 G HN 1.227 nan 8.290 nan 0.000 0.536 118 S N -0.446 115.157 115.700 -0.160 0.000 2.515 118 S HA 0.376 4.845 4.470 -0.000 0.000 0.231 118 S C 2.081 176.619 174.600 -0.103 0.000 0.987 118 S CA 1.297 59.433 58.200 -0.107 0.000 0.936 118 S CB 0.073 63.237 63.200 -0.059 0.000 0.766 118 S HN 2.379 nan 8.310 nan 0.000 0.528 119 G N 2.082 110.801 108.800 -0.134 0.000 2.141 119 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.195 119 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.195 119 G C 0.500 175.344 174.900 -0.092 0.000 1.012 119 G CA 0.189 45.235 45.100 -0.090 0.000 0.696 119 G HN 0.668 nan 8.290 nan 0.000 0.508 120 K N -1.266 119.074 120.400 -0.099 0.000 2.211 120 K HA 0.099 4.419 4.320 -0.000 0.000 0.201 120 K C 2.069 178.639 176.600 -0.050 0.000 1.052 120 K CA 1.341 57.577 56.287 -0.086 0.000 0.973 120 K CB -0.270 32.243 32.500 0.023 0.000 0.766 120 K HN 0.161 nan 8.250 nan 0.000 0.466 121 T N 2.373 116.897 114.554 -0.049 0.000 2.737 121 T HA -0.114 4.236 4.350 -0.000 0.000 0.265 121 T C 1.921 176.617 174.700 -0.006 0.000 1.038 121 T CA 1.470 63.580 62.100 0.016 0.000 1.144 121 T CB -0.135 68.689 68.868 -0.073 0.000 0.866 121 T HN 0.319 nan 8.240 nan 0.000 0.434 122 Q N 1.152 120.881 119.800 -0.118 0.000 2.124 122 Q HA 0.007 4.347 4.340 -0.000 0.000 0.202 122 Q C 2.327 178.307 176.000 -0.034 0.000 0.977 122 Q CA 0.882 56.613 55.803 -0.120 0.000 0.850 122 Q CB -1.164 27.501 28.738 -0.121 0.000 0.901 122 Q HN 0.364 nan 8.270 nan 0.000 0.429 123 L N 1.122 122.293 121.223 -0.086 0.000 2.012 123 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 123 L C 2.352 179.198 176.870 -0.039 0.000 1.073 123 L CA 1.502 56.245 54.840 -0.162 0.000 0.748 123 L CB -1.033 40.766 42.059 -0.434 0.000 0.891 123 L HN 0.277 nan 8.230 nan 0.000 0.431 124 C N -0.846 118.491 119.300 0.061 0.000 2.413 124 C HA -0.192 4.268 4.460 -0.000 0.000 0.276 124 C C 2.611 177.775 174.990 0.291 0.000 1.248 124 C CA 0.944 60.059 59.018 0.163 0.000 1.742 124 C CB -1.315 26.540 27.740 0.193 0.000 2.017 124 C HN 0.645 nan 8.230 nan 0.000 0.481 125 H N -0.312 118.867 119.070 0.182 0.000 2.357 125 H HA -0.106 4.450 4.556 -0.000 0.000 0.301 125 H C 2.175 177.551 175.328 0.079 0.000 1.082 125 H CA 1.728 57.862 56.048 0.143 0.000 1.342 125 H CB -0.466 29.279 29.762 -0.028 0.000 1.389 125 H HN 0.383 nan 8.280 nan 0.000 0.511 126 Q N 0.625 120.516 119.800 0.151 0.000 2.084 126 Q HA -0.077 4.262 4.340 -0.000 0.000 0.202 126 Q C 2.057 178.093 176.000 0.060 0.000 0.978 126 Q CA 1.283 57.126 55.803 0.067 0.000 0.844 126 Q CB -0.354 28.386 28.738 0.003 0.000 0.898 126 Q HN 0.489 nan 8.270 nan 0.000 0.426 127 L N -0.633 120.627 121.223 0.062 0.000 2.156 127 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 127 L C 2.117 179.038 176.870 0.084 0.000 1.095 127 L CA 0.922 55.797 54.840 0.058 0.000 0.770 127 L CB -0.234 41.856 42.059 0.052 0.000 0.914 127 L HN 0.087 nan 8.230 nan 0.000 0.439 128 S N -0.875 114.902 115.700 0.128 0.000 2.507 128 S HA -0.071 4.399 4.470 -0.000 0.000 0.235 128 S C 1.787 176.466 174.600 0.132 0.000 0.988 128 S CA 0.652 58.945 58.200 0.155 0.000 0.944 128 S CB 0.145 63.501 63.200 0.259 0.000 0.762 128 S HN 0.183 nan 8.310 nan 0.000 0.526 129 V N 1.516 121.494 119.914 0.107 0.000 2.922 129 V HA 0.080 4.200 4.120 -0.000 0.000 0.242 129 V C 1.700 177.832 176.094 0.065 0.000 1.094 129 V CA 0.657 63.011 62.300 0.089 0.000 1.106 129 V CB -0.356 31.515 31.823 0.080 0.000 0.799 129 V HN 0.320 nan 8.190 nan 0.000 0.474 130 N N 0.495 119.227 118.700 0.053 0.000 2.309 130 N HA -0.101 4.639 4.740 -0.000 0.000 0.182 130 N C 1.700 177.232 175.510 0.038 0.000 1.018 130 N CA 0.919 53.992 53.050 0.038 0.000 0.876 130 N CB -0.318 38.184 38.487 0.026 0.000 0.972 130 N HN 0.272 nan 8.380 nan 0.000 0.434 131 V N 1.507 121.448 119.914 0.046 0.000 2.332 131 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 131 V C 1.955 178.074 176.094 0.041 0.000 1.055 131 V CA 1.617 63.942 62.300 0.041 0.000 1.038 131 V CB -0.376 31.474 31.823 0.046 0.000 0.651 131 V HN 0.403 nan 8.190 nan 0.000 0.450 132 Q N -0.658 119.172 119.800 0.050 0.000 2.437 132 Q HA 0.020 4.360 4.340 -0.000 0.000 0.210 132 Q C 0.593 176.617 176.000 0.040 0.000 0.972 132 Q CA 0.337 56.170 55.803 0.049 0.000 0.903 132 Q CB -0.056 28.719 28.738 0.060 0.000 0.967 132 Q HN 0.513 nan 8.270 nan 0.000 0.486 133 L N 2.685 123.929 121.223 0.035 0.000 2.436 133 L HA 0.196 4.536 4.340 -0.000 0.000 0.265 133 L C -1.982 174.902 176.870 0.024 0.000 1.168 133 L CA -2.006 52.851 54.840 0.029 0.000 0.815 133 L CB 0.208 42.282 42.059 0.025 0.000 1.109 133 L HN -0.066 nan 8.230 nan 0.000 0.462 134 P HA 0.167 nan 4.420 nan 0.000 0.280 134 P C -2.382 174.927 177.300 0.015 0.000 1.244 134 P CA -1.761 61.350 63.100 0.018 0.000 0.784 134 P CB 0.983 32.693 31.700 0.017 0.000 0.913 135 P HA -0.272 nan 4.420 nan 0.000 0.222 135 P C 1.481 178.787 177.300 0.009 0.000 1.154 135 P CA 2.153 65.260 63.100 0.011 0.000 0.874 135 P CB -0.194 31.512 31.700 0.010 0.000 0.787 136 E N -0.074 120.132 120.200 0.010 0.000 2.150 136 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 136 E C 1.280 177.886 176.600 0.009 0.000 0.985 136 E CA 1.168 57.573 56.400 0.009 0.000 0.814 136 E CB -0.587 29.119 29.700 0.009 0.000 0.752 136 E HN 0.209 nan 8.360 nan 0.000 0.466 137 K N -0.364 120.042 120.400 0.011 0.000 2.397 137 K HA 0.217 4.537 4.320 -0.000 0.000 0.202 137 K C 0.573 177.179 176.600 0.011 0.000 1.022 137 K CA 0.351 56.644 56.287 0.011 0.000 1.141 137 K CB 1.134 33.641 32.500 0.013 0.000 0.857 137 K HN 0.365 nan 8.250 nan 0.000 0.514 138 G N 0.519 109.325 108.800 0.010 0.000 2.259 138 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 138 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 138 G C 0.562 175.470 174.900 0.012 0.000 1.001 138 G CA -0.258 44.848 45.100 0.009 0.000 0.627 138 G HN 0.489 nan 8.290 nan 0.000 0.501 139 G N -0.654 108.155 108.800 0.016 0.000 2.504 139 G HA2 0.607 4.567 3.960 -0.000 0.000 0.257 139 G HA3 0.607 4.567 3.960 -0.000 0.000 0.257 139 G C 0.679 175.590 174.900 0.018 0.000 1.451 139 G CA 0.042 45.153 45.100 0.020 0.000 1.059 139 G HN 0.817 nan 8.290 nan 0.000 0.550 140 L N -0.953 120.283 121.223 0.021 0.000 3.519 140 L HA 0.234 4.574 4.340 -0.000 0.000 0.323 140 L C 0.704 177.587 176.870 0.022 0.000 1.289 140 L CA -0.202 54.649 54.840 0.019 0.000 1.039 140 L CB 0.601 42.671 42.059 0.019 0.000 1.438 140 L HN 0.488 nan 8.230 nan 0.000 0.619 141 S N 1.598 117.313 115.700 0.025 0.000 3.447 141 S HA -0.137 4.333 4.470 -0.000 0.000 0.371 141 S C 0.532 175.149 174.600 0.030 0.000 0.951 141 S CA 0.789 59.005 58.200 0.028 0.000 1.269 141 S CB -0.931 62.283 63.200 0.025 0.000 0.919 141 S HN 0.742 nan 8.310 nan 0.000 0.516 142 G N 0.073 108.892 108.800 0.031 0.000 2.730 142 G HA2 0.691 4.651 3.960 -0.000 0.000 0.289 142 G HA3 0.691 4.651 3.960 -0.000 0.000 0.289 142 G C -0.957 173.964 174.900 0.035 0.000 1.341 142 G CA -1.046 44.071 45.100 0.028 0.000 0.932 142 G HN 0.291 nan 8.290 nan 0.000 0.481 143 K N -0.786 119.627 120.400 0.021 0.000 2.139 143 K HA 0.754 5.074 4.320 -0.000 0.000 0.243 143 K C -0.293 176.306 176.600 -0.001 0.000 0.983 143 K CA -0.474 55.830 56.287 0.029 0.000 0.890 143 K CB 2.176 34.689 32.500 0.021 0.000 1.090 143 K HN 0.639 nan 8.250 nan 0.000 0.445 144 A N 0.821 123.660 122.820 0.031 0.000 2.374 144 A HA 0.633 4.953 4.320 -0.000 0.000 0.317 144 A C -1.152 176.439 177.584 0.011 0.000 1.094 144 A CA -0.741 51.312 52.037 0.026 0.000 0.765 144 A CB 1.253 20.311 19.000 0.096 0.000 1.268 144 A HN 0.359 nan 8.150 nan 0.000 0.438 145 V N 1.518 121.415 119.914 -0.028 0.000 2.409 145 V HA 0.309 4.428 4.120 -0.000 0.000 0.291 145 V C -1.089 175.022 176.094 0.027 0.000 1.020 145 V CA -0.305 61.982 62.300 -0.022 0.000 0.848 145 V CB 0.961 32.717 31.823 -0.112 0.000 0.990 145 V HN 0.790 nan 8.190 nan 0.000 0.430 146 Y N 5.444 125.710 120.300 -0.058 0.000 2.402 146 Y HA 0.577 5.127 4.550 -0.000 0.000 0.332 146 Y C 0.075 175.833 175.900 -0.236 0.000 0.960 146 Y CA -0.678 57.368 58.100 -0.089 0.000 1.228 146 Y CB 1.043 39.469 38.460 -0.057 0.000 1.120 146 Y HN 0.555 nan 8.280 nan 0.000 0.491 147 I N 5.822 126.338 120.570 -0.090 0.000 2.291 147 I HA 0.084 4.254 4.170 -0.000 0.000 0.292 147 I C -0.369 175.738 176.117 -0.017 0.000 1.064 147 I CA -0.263 60.983 61.300 -0.091 0.000 1.269 147 I CB 0.446 38.416 38.000 -0.050 0.000 1.418 147 I HN 0.566 nan 8.210 nan 0.000 0.485 148 D N 5.002 125.367 120.400 -0.058 0.000 2.339 148 D HA 0.108 4.748 4.640 -0.000 0.000 0.241 148 D C 0.924 177.299 176.300 0.125 0.000 1.183 148 D CA 0.171 54.262 54.000 0.152 0.000 0.859 148 D CB 1.413 42.288 40.800 0.126 0.000 1.067 148 D HN 0.434 nan 8.370 nan 0.000 0.484 149 T N 2.874 117.507 114.554 0.133 0.000 2.814 149 T HA -0.036 4.314 4.350 -0.000 0.000 0.254 149 T C 0.923 175.669 174.700 0.077 0.000 1.037 149 T CA 0.836 62.969 62.100 0.055 0.000 1.143 149 T CB 0.199 69.014 68.868 -0.088 0.000 0.866 149 T HN 0.438 nan 8.240 nan 0.000 0.431 150 E N 0.308 120.572 120.200 0.108 0.000 2.496 150 E HA 0.353 4.703 4.350 -0.000 0.000 0.202 150 E C 0.356 177.073 176.600 0.195 0.000 1.021 150 E CA -0.338 56.146 56.400 0.141 0.000 1.015 150 E CB 0.558 30.324 29.700 0.110 0.000 1.102 150 E HN 0.476 nan 8.360 nan 0.000 0.452 151 G N 2.520 111.469 108.800 0.249 0.000 2.370 151 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.295 151 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.295 151 G C 0.658 175.721 174.900 0.273 0.000 1.045 151 G CA 0.807 46.074 45.100 0.279 0.000 1.199 151 G HN 0.391 nan 8.290 nan 0.000 0.513 152 T N -2.386 112.375 114.554 0.346 0.000 2.985 152 T HA 0.382 4.732 4.350 -0.000 0.000 0.254 152 T C 0.932 175.836 174.700 0.339 0.000 1.021 152 T CA 0.071 62.355 62.100 0.308 0.000 0.957 152 T CB 0.334 69.401 68.868 0.333 0.000 1.047 152 T HN 0.730 nan 8.240 nan 0.000 0.511 153 F N 3.791 123.895 119.950 0.256 0.000 2.578 153 F HA 0.437 4.964 4.527 -0.000 0.000 0.376 153 F C 0.329 176.233 175.800 0.173 0.000 1.085 153 F CA -0.513 57.585 58.000 0.162 0.000 1.260 153 F CB 0.463 39.478 39.000 0.026 0.000 1.095 153 F HN -0.110 nan 8.300 nan 0.000 0.573 154 R N 8.032 128.399 120.500 -0.221 0.000 2.435 154 R HA 0.054 4.394 4.340 -0.000 0.000 0.308 154 R C 0.523 176.527 176.300 -0.494 0.000 0.975 154 R CA -0.472 55.407 56.100 -0.369 0.000 0.867 154 R CB 0.615 30.670 30.300 -0.407 0.000 1.171 154 R HN 0.938 nan 8.270 nan 0.000 0.470 155 W N 2.930 124.100 121.300 -0.216 0.000 2.611 155 W HA -0.014 4.646 4.660 -0.000 0.000 0.251 155 W C 0.347 176.811 176.519 -0.091 0.000 1.265 155 W CA 0.279 57.556 57.345 -0.112 0.000 1.295 155 W CB -0.240 29.250 29.460 0.051 0.000 1.129 155 W HN 0.511 nan 8.180 nan 0.000 0.630 156 E N 1.292 121.224 120.200 -0.446 0.000 2.076 156 E HA -0.147 4.203 4.350 -0.000 0.000 0.190 156 E C 2.204 178.690 176.600 -0.192 0.000 0.979 156 E CA 0.873 57.046 56.400 -0.379 0.000 0.807 156 E CB -0.358 28.964 29.700 -0.630 0.000 0.761 156 E HN 0.185 nan 8.360 nan 0.000 0.454 157 R N 0.846 121.208 120.500 -0.230 0.000 2.092 157 R HA -0.094 4.246 4.340 -0.000 0.000 0.231 157 R C 2.227 178.497 176.300 -0.051 0.000 1.119 157 R CA 0.851 56.853 56.100 -0.164 0.000 0.970 157 R CB -0.025 30.107 30.300 -0.280 0.000 0.864 157 R HN 0.066 nan 8.270 nan 0.000 0.440 158 I N 1.309 121.868 120.570 -0.019 0.000 2.286 158 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 158 I C 2.176 178.330 176.117 0.061 0.000 1.115 158 I CA 1.467 62.791 61.300 0.039 0.000 1.392 158 I CB -1.124 36.907 38.000 0.052 0.000 1.065 158 I HN 0.388 nan 8.210 nan 0.000 0.418 159 E N 1.229 121.470 120.200 0.068 0.000 2.007 159 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 159 E C 1.959 178.583 176.600 0.040 0.000 0.999 159 E CA 1.550 57.997 56.400 0.078 0.000 0.811 159 E CB 0.056 29.827 29.700 0.117 0.000 0.762 159 E HN 0.444 nan 8.360 nan 0.000 0.450 160 N N 0.448 119.154 118.700 0.009 0.000 2.104 160 N HA -0.212 4.528 4.740 -0.000 0.000 0.190 160 N C 1.983 177.496 175.510 0.004 0.000 1.024 160 N CA 1.636 54.684 53.050 -0.002 0.000 0.853 160 N CB -0.422 38.048 38.487 -0.028 0.000 1.008 160 N HN 0.314 nan 8.380 nan 0.000 0.424 161 M N 0.879 120.482 119.600 0.005 0.000 2.149 161 M HA -0.123 4.357 4.480 -0.000 0.000 0.261 161 M C 2.361 178.676 176.300 0.026 0.000 1.064 161 M CA 1.624 56.933 55.300 0.014 0.000 1.102 161 M CB -0.333 32.282 32.600 0.026 0.000 1.369 161 M HN 0.209 nan 8.290 nan 0.000 0.408 162 A N 0.589 123.430 122.820 0.036 0.000 1.858 162 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 162 A C 2.115 179.719 177.584 0.033 0.000 1.190 162 A CA 1.768 53.831 52.037 0.043 0.000 0.617 162 A CB -0.556 18.478 19.000 0.056 0.000 0.827 162 A HN 0.400 nan 8.150 nan 0.000 0.443 163 K N -0.408 120.010 120.400 0.029 0.000 2.001 163 K HA -0.158 4.162 4.320 -0.000 0.000 0.214 163 K C 2.215 178.825 176.600 0.017 0.000 1.050 163 K CA 1.332 57.633 56.287 0.023 0.000 0.934 163 K CB -0.480 32.032 32.500 0.019 0.000 0.718 163 K HN 0.429 nan 8.250 nan 0.000 0.443 164 A N 1.088 123.916 122.820 0.013 0.000 2.159 164 A HA -0.171 4.148 4.320 -0.000 0.000 0.222 164 A C 1.837 179.428 177.584 0.012 0.000 1.163 164 A CA 1.445 53.487 52.037 0.009 0.000 0.664 164 A CB -0.541 18.462 19.000 0.005 0.000 0.803 164 A HN 0.252 nan 8.150 nan 0.000 0.470 165 L N -1.943 119.290 121.223 0.016 0.000 2.640 165 L HA 0.236 4.576 4.340 -0.000 0.000 0.230 165 L C 1.464 178.345 176.870 0.018 0.000 1.123 165 L CA 0.403 55.254 54.840 0.018 0.000 0.900 165 L CB -0.139 41.934 42.059 0.022 0.000 1.146 165 L HN 0.555 nan 8.230 nan 0.000 0.484 166 G N 1.662 110.473 108.800 0.018 0.000 2.272 166 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.280 166 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.280 166 G C -0.085 174.828 174.900 0.021 0.000 1.067 166 G CA 0.162 45.273 45.100 0.018 0.000 0.902 166 G HN 0.232 nan 8.290 nan 0.000 0.500 167 L N -0.860 120.378 121.223 0.026 0.000 2.365 167 L HA 0.527 4.866 4.340 -0.000 0.000 0.267 167 L C 0.499 177.388 176.870 0.032 0.000 1.033 167 L CA -1.048 53.810 54.840 0.030 0.000 0.802 167 L CB 0.970 43.051 42.059 0.036 0.000 1.267 167 L HN 0.109 nan 8.230 nan 0.000 0.457 168 D N 1.389 121.809 120.400 0.032 0.000 2.416 168 D HA 0.071 4.710 4.640 -0.000 0.000 0.240 168 D C 1.412 177.735 176.300 0.039 0.000 1.250 168 D CA -0.369 53.650 54.000 0.031 0.000 0.967 168 D CB 0.450 41.267 40.800 0.028 0.000 1.059 168 D HN 0.386 nan 8.370 nan 0.000 0.512 169 I N 1.400 121.995 120.570 0.042 0.000 2.130 169 I HA -0.340 3.830 4.170 -0.000 0.000 0.241 169 I C 1.159 177.308 176.117 0.054 0.000 1.023 169 I CA 1.701 63.033 61.300 0.055 0.000 1.293 169 I CB -1.119 36.916 38.000 0.057 0.000 1.001 169 I HN 0.316 nan 8.210 nan 0.000 0.407 170 D N 0.516 120.938 120.400 0.037 0.000 2.263 170 D HA -0.158 4.482 4.640 -0.000 0.000 0.208 170 D C 1.956 178.274 176.300 0.030 0.000 0.971 170 D CA 1.299 55.314 54.000 0.025 0.000 0.867 170 D CB -0.132 40.672 40.800 0.007 0.000 0.929 170 D HN 0.541 nan 8.370 nan 0.000 0.492 171 N N -0.148 118.574 118.700 0.036 0.000 2.148 171 N HA -0.101 4.639 4.740 -0.000 0.000 0.186 171 N C 1.925 177.470 175.510 0.057 0.000 1.031 171 N CA 0.501 53.575 53.050 0.040 0.000 0.848 171 N CB -0.016 38.493 38.487 0.037 0.000 1.005 171 N HN -0.138 nan 8.380 nan 0.000 0.427 172 V N 1.380 121.333 119.914 0.065 0.000 2.231 172 V HA -0.325 3.794 4.120 -0.000 0.000 0.248 172 V C 2.286 178.443 176.094 0.106 0.000 1.054 172 V CA 1.803 64.154 62.300 0.084 0.000 1.015 172 V CB -0.563 31.311 31.823 0.084 0.000 0.638 172 V HN 0.407 nan 8.190 nan 0.000 0.444 173 M N -0.210 119.452 119.600 0.104 0.000 2.144 173 M HA -0.238 4.242 4.480 -0.000 0.000 0.260 173 M C 2.027 178.382 176.300 0.093 0.000 1.067 173 M CA 2.234 57.607 55.300 0.121 0.000 1.095 173 M CB -0.841 31.820 32.600 0.101 0.000 1.365 173 M HN 0.459 nan 8.290 nan 0.000 0.406 174 N N 0.476 119.214 118.700 0.063 0.000 2.459 174 N HA -0.071 4.669 4.740 -0.000 0.000 0.181 174 N C 1.017 176.577 175.510 0.084 0.000 1.046 174 N CA 0.651 53.724 53.050 0.038 0.000 0.904 174 N CB 0.130 38.628 38.487 0.019 0.000 0.964 174 N HN 0.239 nan 8.380 nan 0.000 0.444 175 N N -0.087 118.686 118.700 0.122 0.000 2.322 175 N HA 0.115 4.854 4.740 -0.000 0.000 0.194 175 N C -0.767 174.876 175.510 0.223 0.000 1.126 175 N CA 0.296 53.446 53.050 0.168 0.000 0.845 175 N CB 0.817 39.377 38.487 0.123 0.000 0.976 175 N HN 0.291 nan 8.380 nan 0.000 0.475 176 I N 1.284 121.994 120.570 0.234 0.000 2.389 176 I HA 0.210 4.380 4.170 -0.000 0.000 0.288 176 I C -0.885 175.420 176.117 0.314 0.000 0.999 176 I CA -0.758 60.699 61.300 0.262 0.000 1.129 176 I CB 0.997 39.144 38.000 0.246 0.000 1.288 176 I HN -0.174 nan 8.210 nan 0.000 0.444 177 Y N 5.715 126.042 120.300 0.046 0.000 2.308 177 Y HA 0.332 4.882 4.550 -0.000 0.000 0.329 177 Y C -0.211 175.700 175.900 0.018 0.000 1.111 177 Y CA -0.494 57.623 58.100 0.028 0.000 1.179 177 Y CB 0.847 39.317 38.460 0.017 0.000 1.201 177 Y HN 0.402 nan 8.280 nan 0.000 0.483 178 Y N 3.710 124.009 120.300 -0.001 0.000 2.587 178 Y HA 0.786 5.336 4.550 -0.000 0.000 0.337 178 Y C -1.120 174.761 175.900 -0.033 0.000 1.065 178 Y CA -1.538 56.474 58.100 -0.147 0.000 1.126 178 Y CB 1.646 39.862 38.460 -0.407 0.000 1.279 178 Y HN 0.593 nan 8.280 nan 0.000 0.489 179 I N 3.214 123.308 120.570 -0.792 0.000 2.763 179 I HA 0.371 4.541 4.170 -0.000 0.000 0.292 179 I C -2.200 173.579 176.117 -0.562 0.000 1.610 179 I CA -0.730 60.368 61.300 -0.338 0.000 1.002 179 I CB 1.535 39.475 38.000 -0.100 0.000 1.416 179 I HN 0.700 nan 8.210 nan 0.000 0.479 180 R N 5.493 125.921 120.500 -0.120 0.000 2.343 180 R HA 0.790 5.130 4.340 -0.000 0.000 0.320 180 R C -1.168 175.157 176.300 0.042 0.000 0.956 180 R CA -0.250 55.850 56.100 0.000 0.000 0.836 180 R CB 1.661 32.078 30.300 0.196 0.000 1.151 180 R HN 0.625 nan 8.270 nan 0.000 0.450 181 A N 6.403 129.272 122.820 0.083 0.000 2.478 181 A HA 0.267 4.587 4.320 -0.000 0.000 0.327 181 A C 1.156 178.847 177.584 0.178 0.000 1.431 181 A CA -0.667 51.456 52.037 0.143 0.000 1.014 181 A CB -0.581 18.536 19.000 0.195 0.000 1.143 181 A HN 0.992 nan 8.150 nan 0.000 0.532 182 I N 0.039 120.591 120.570 -0.030 0.000 3.083 182 I HA 0.055 4.225 4.170 -0.000 0.000 0.273 182 I C 0.334 176.187 176.117 -0.441 0.000 1.297 182 I CA 0.705 61.928 61.300 -0.129 0.000 1.452 182 I CB -0.745 37.112 38.000 -0.238 0.000 1.078 182 I HN 0.668 nan 8.210 nan 0.000 0.484 183 N N -1.477 116.916 118.700 -0.512 0.000 3.348 183 N HA 0.047 4.787 4.740 -0.000 0.000 0.233 183 N C 0.529 175.865 175.510 -0.290 0.000 1.440 183 N CA -0.080 52.476 53.050 -0.823 0.000 0.887 183 N CB 0.426 38.649 38.487 -0.439 0.000 1.410 183 N HN 0.032 nan 8.380 nan 0.000 0.502 184 T N -2.577 111.779 114.554 -0.331 0.000 2.564 184 T HA -0.322 4.028 4.350 -0.000 0.000 0.264 184 T C 0.953 175.542 174.700 -0.184 0.000 1.100 184 T CA 2.153 64.018 62.100 -0.392 0.000 1.171 184 T CB -1.034 67.529 68.868 -0.508 0.000 0.863 184 T HN 0.570 nan 8.240 nan 0.000 0.430 185 D N 0.699 121.030 120.400 -0.115 0.000 2.149 185 D HA -0.161 4.479 4.640 -0.000 0.000 0.194 185 D C 2.148 178.380 176.300 -0.114 0.000 1.001 185 D CA 1.588 55.532 54.000 -0.094 0.000 0.849 185 D CB -0.493 40.257 40.800 -0.084 0.000 0.939 185 D HN 0.639 nan 8.370 nan 0.000 0.449 186 H N 0.361 119.384 119.070 -0.079 0.000 2.395 186 H HA -0.014 4.541 4.556 -0.000 0.000 0.299 186 H C 2.226 177.554 175.328 0.001 0.000 1.070 186 H CA 0.802 56.829 56.048 -0.035 0.000 1.356 186 H CB 0.223 29.965 29.762 -0.033 0.000 1.401 186 H HN 0.262 nan 8.280 nan 0.000 0.524 187 Q N 0.697 120.577 119.800 0.135 0.000 2.002 187 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 187 Q C 2.462 178.510 176.000 0.080 0.000 0.988 187 Q CA 1.454 57.360 55.803 0.170 0.000 0.843 187 Q CB -0.009 28.887 28.738 0.263 0.000 0.908 187 Q HN 0.365 nan 8.270 nan 0.000 0.420 188 I N 0.457 120.962 120.570 -0.109 0.000 2.087 188 I HA -0.385 3.785 4.170 -0.000 0.000 0.240 188 I C 2.435 178.523 176.117 -0.047 0.000 1.054 188 I CA 1.432 62.611 61.300 -0.201 0.000 1.311 188 I CB -0.511 37.381 38.000 -0.179 0.000 1.024 188 I HN 0.287 nan 8.210 nan 0.000 0.402 189 A N 0.596 123.383 122.820 -0.054 0.000 1.917 189 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 189 A C 2.286 179.867 177.584 -0.004 0.000 1.182 189 A CA 1.875 53.884 52.037 -0.047 0.000 0.633 189 A CB -1.017 17.918 19.000 -0.108 0.000 0.819 189 A HN 0.460 nan 8.150 nan 0.000 0.448 190 I N -0.456 120.132 120.570 0.029 0.000 2.361 190 I HA -0.203 3.967 4.170 -0.000 0.000 0.251 190 I C 2.152 178.301 176.117 0.052 0.000 1.133 190 I CA 0.994 62.325 61.300 0.052 0.000 1.413 190 I CB -0.093 37.955 38.000 0.080 0.000 1.073 190 I HN 0.176 nan 8.210 nan 0.000 0.424 191 V N -0.196 119.770 119.914 0.086 0.000 2.488 191 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 191 V C 2.025 178.148 176.094 0.047 0.000 1.046 191 V CA 1.515 63.871 62.300 0.094 0.000 1.053 191 V CB -0.579 31.377 31.823 0.221 0.000 0.679 191 V HN 0.387 nan 8.190 nan 0.000 0.458 192 D N 0.161 120.584 120.400 0.038 0.000 2.117 192 D HA -0.211 4.429 4.640 -0.000 0.000 0.197 192 D C 1.853 178.153 176.300 0.000 0.000 0.987 192 D CA 1.581 55.591 54.000 0.018 0.000 0.829 192 D CB -0.115 40.689 40.800 0.007 0.000 0.961 192 D HN 0.453 nan 8.370 nan 0.000 0.460 193 D N 0.215 120.615 120.400 -0.000 0.000 2.363 193 D HA -0.099 4.541 4.640 -0.000 0.000 0.220 193 D C 2.091 178.374 176.300 -0.027 0.000 0.994 193 D CA -0.136 53.860 54.000 -0.007 0.000 0.890 193 D CB 0.247 41.050 40.800 0.006 0.000 0.906 193 D HN 0.050 nan 8.370 nan 0.000 0.530 194 L N 1.550 122.749 121.223 -0.039 0.000 2.131 194 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 194 L C 2.615 179.386 176.870 -0.166 0.000 1.092 194 L CA 1.446 56.236 54.840 -0.085 0.000 0.759 194 L CB -0.648 41.367 42.059 -0.074 0.000 0.903 194 L HN 0.165 nan 8.230 nan 0.000 0.435 195 Q N -0.791 118.909 119.800 -0.165 0.000 2.061 195 Q HA -0.299 4.041 4.340 -0.000 0.000 0.204 195 Q C 1.951 177.830 176.000 -0.202 0.000 0.984 195 Q CA 1.865 57.504 55.803 -0.273 0.000 0.846 195 Q CB -0.642 28.026 28.738 -0.117 0.000 0.902 195 Q HN 0.614 nan 8.270 nan 0.000 0.421 196 E N 1.315 121.467 120.200 -0.080 0.000 2.021 196 E HA -0.237 4.113 4.350 -0.000 0.000 0.200 196 E C 2.049 178.626 176.600 -0.038 0.000 1.015 196 E CA 1.335 57.719 56.400 -0.027 0.000 0.824 196 E CB -0.289 29.410 29.700 -0.002 0.000 0.762 196 E HN 0.242 nan 8.360 nan 0.000 0.454 197 L N 0.658 121.853 121.223 -0.048 0.000 2.034 197 L HA -0.221 4.119 4.340 -0.000 0.000 0.217 197 L C 2.487 179.305 176.870 -0.087 0.000 1.077 197 L CA 2.375 57.192 54.840 -0.039 0.000 0.769 197 L CB -0.895 41.139 42.059 -0.041 0.000 0.890 197 L HN 0.368 nan 8.230 nan 0.000 0.435 198 V N -3.781 116.027 119.914 -0.177 0.000 2.407 198 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 198 V C 2.330 178.410 176.094 -0.024 0.000 1.055 198 V CA 1.790 63.982 62.300 -0.180 0.000 1.049 198 V CB -1.401 30.179 31.823 -0.406 0.000 0.662 198 V HN 0.465 nan 8.190 nan 0.000 0.455 199 S N 0.540 116.244 115.700 0.007 0.000 2.335 199 S HA -0.164 4.306 4.470 -0.000 0.000 0.217 199 S C 1.971 176.622 174.600 0.086 0.000 1.032 199 S CA 1.724 60.020 58.200 0.159 0.000 0.985 199 S CB -0.497 62.811 63.200 0.180 0.000 0.896 199 S HN 0.709 nan 8.310 nan 0.000 0.445 200 K N 1.084 121.515 120.400 0.052 0.000 2.362 200 K HA -0.171 4.149 4.320 -0.000 0.000 0.202 200 K C -0.406 176.228 176.600 0.057 0.000 1.045 200 K CA 1.532 57.850 56.287 0.052 0.000 0.936 200 K CB 0.054 32.585 32.500 0.051 0.000 0.747 200 K HN 0.202 nan 8.250 nan 0.000 0.467 201 D N -0.753 119.672 120.400 0.042 0.000 2.337 201 D HA 0.133 4.773 4.640 -0.000 0.000 0.238 201 D C -2.296 174.016 176.300 0.020 0.000 1.331 201 D CA -1.777 52.248 54.000 0.041 0.000 0.967 201 D CB 1.696 42.530 40.800 0.057 0.000 1.382 201 D HN -0.083 nan 8.370 nan 0.000 0.549 202 P HA -0.039 nan 4.420 nan 0.000 0.239 202 P C 1.099 178.418 177.300 0.032 0.000 1.184 202 P CA 0.269 63.402 63.100 0.054 0.000 0.760 202 P CB 0.531 32.269 31.700 0.064 0.000 0.884 203 S N -0.374 115.338 115.700 0.020 0.000 2.414 203 S HA 0.021 4.491 4.470 -0.000 0.000 0.227 203 S C 1.067 175.662 174.600 -0.007 0.000 1.022 203 S CA -0.124 58.086 58.200 0.017 0.000 0.958 203 S CB -0.748 62.472 63.200 0.034 0.000 0.797 203 S HN 0.041 nan 8.310 nan 0.000 0.493 204 I N 2.475 123.013 120.570 -0.054 0.000 2.742 204 I HA 0.011 4.181 4.170 -0.000 0.000 0.287 204 I C 1.077 177.165 176.117 -0.048 0.000 1.186 204 I CA 0.210 61.450 61.300 -0.100 0.000 1.417 204 I CB 0.559 38.433 38.000 -0.210 0.000 1.377 204 I HN 0.131 nan 8.210 nan 0.000 0.556 205 K N 5.246 125.628 120.400 -0.030 0.000 2.450 205 K HA 0.317 4.637 4.320 -0.000 0.000 0.206 205 K C -0.530 176.064 176.600 -0.009 0.000 1.148 205 K CA -0.054 56.229 56.287 -0.007 0.000 1.014 205 K CB 0.711 33.216 32.500 0.009 0.000 0.966 205 K HN 0.380 nan 8.250 nan 0.000 0.566 206 L N 1.325 122.536 121.223 -0.020 0.000 2.381 206 L HA 0.541 4.881 4.340 -0.000 0.000 0.274 206 L C -1.276 175.571 176.870 -0.037 0.000 0.988 206 L CA -0.554 54.278 54.840 -0.013 0.000 0.824 206 L CB 1.360 43.427 42.059 0.013 0.000 1.263 206 L HN -0.064 nan 8.230 nan 0.000 0.410 207 I N 5.628 126.171 120.570 -0.046 0.000 2.436 207 I HA 0.520 4.690 4.170 -0.000 0.000 0.289 207 I C -1.013 175.053 176.117 -0.085 0.000 1.010 207 I CA -0.873 60.384 61.300 -0.071 0.000 1.098 207 I CB 2.051 40.004 38.000 -0.078 0.000 1.266 207 I HN 0.265 nan 8.210 nan 0.000 0.434 208 V N 7.120 126.950 119.914 -0.140 0.000 2.487 208 V HA 0.386 4.506 4.120 -0.000 0.000 0.298 208 V C -0.307 175.606 176.094 -0.303 0.000 1.028 208 V CA -0.640 61.525 62.300 -0.225 0.000 0.860 208 V CB 2.379 33.997 31.823 -0.343 0.000 0.991 208 V HN 0.395 nan 8.190 nan 0.000 0.427 209 V N 3.783 123.573 119.914 -0.207 0.000 2.305 209 V HA 0.271 4.390 4.120 -0.000 0.000 0.275 209 V C -0.240 175.787 176.094 -0.111 0.000 1.020 209 V CA -0.577 61.630 62.300 -0.155 0.000 0.811 209 V CB 1.437 33.206 31.823 -0.090 0.000 1.031 209 V HN 0.996 nan 8.190 nan 0.000 0.439 210 D N 3.356 123.677 120.400 -0.132 0.000 2.339 210 D HA 0.317 4.957 4.640 -0.000 0.000 0.256 210 D C 0.525 176.863 176.300 0.064 0.000 1.214 210 D CA 0.519 54.523 54.000 0.007 0.000 0.877 210 D CB 0.526 41.400 40.800 0.124 0.000 1.111 210 D HN 0.621 nan 8.370 nan 0.000 0.478 211 S N 1.535 117.280 115.700 0.074 0.000 3.968 211 S HA -0.175 4.295 4.470 -0.000 0.000 0.373 211 S C 1.309 175.946 174.600 0.062 0.000 0.974 211 S CA 0.325 58.571 58.200 0.076 0.000 1.124 211 S CB -2.285 60.959 63.200 0.073 0.000 0.862 211 S HN 0.564 nan 8.310 nan 0.000 0.492 212 V N 0.264 120.222 119.914 0.073 0.000 2.215 212 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 212 V C 2.736 178.979 176.094 0.248 0.000 1.047 212 V CA 2.376 64.750 62.300 0.123 0.000 0.999 212 V CB -2.270 29.562 31.823 0.014 0.000 0.635 212 V HN 0.973 nan 8.190 nan 0.000 0.450 213 T N -1.705 112.949 114.554 0.168 0.000 2.751 213 T HA -0.372 3.978 4.350 -0.000 0.000 0.268 213 T C 1.996 176.886 174.700 0.318 0.000 1.045 213 T CA 2.411 64.647 62.100 0.227 0.000 1.142 213 T CB -1.175 67.762 68.868 0.114 0.000 0.851 213 T HN 0.695 nan 8.240 nan 0.000 0.474 214 S N 1.050 116.859 115.700 0.182 0.000 2.407 214 S HA -0.351 4.119 4.470 -0.000 0.000 0.244 214 S C 2.040 176.720 174.600 0.134 0.000 1.077 214 S CA 2.038 60.299 58.200 0.101 0.000 1.159 214 S CB -0.742 62.437 63.200 -0.035 0.000 1.045 214 S HN 0.782 nan 8.310 nan 0.000 0.438 215 H N -0.318 118.838 119.070 0.143 0.000 2.357 215 H HA 0.027 4.583 4.556 -0.000 0.000 0.301 215 H C 2.033 177.353 175.328 -0.014 0.000 1.082 215 H CA 1.464 57.503 56.048 -0.016 0.000 1.342 215 H CB -0.994 28.667 29.762 -0.168 0.000 1.389 215 H HN 0.549 nan 8.280 nan 0.000 0.511 216 F N 1.056 121.175 119.950 0.281 0.000 2.154 216 F HA -0.149 4.378 4.527 -0.000 0.000 0.301 216 F C 2.538 178.494 175.800 0.260 0.000 1.087 216 F CA 1.095 59.284 58.000 0.315 0.000 1.274 216 F CB -0.244 38.908 39.000 0.254 0.000 1.009 216 F HN 0.015 nan 8.300 nan 0.000 0.485 217 R N -0.370 120.335 120.500 0.343 0.000 2.276 217 R HA 0.076 4.416 4.340 -0.000 0.000 0.203 217 R C 2.100 178.487 176.300 0.145 0.000 1.017 217 R CA 0.675 56.909 56.100 0.224 0.000 1.010 217 R CB -0.303 30.102 30.300 0.175 0.000 0.900 217 R HN 0.296 nan 8.270 nan 0.000 0.469 218 A N 0.892 123.781 122.820 0.116 0.000 1.901 218 A HA -0.021 4.299 4.320 -0.000 0.000 0.210 218 A C 1.661 179.207 177.584 -0.062 0.000 1.208 218 A CA 0.475 52.537 52.037 0.041 0.000 0.644 218 A CB 0.095 19.136 19.000 0.067 0.000 0.863 218 A HN 0.174 nan 8.150 nan 0.000 0.454 219 E N -1.641 118.456 120.200 -0.172 0.000 2.216 219 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 219 E C -0.580 175.582 176.600 -0.729 0.000 0.988 219 E CA 0.657 56.760 56.400 -0.495 0.000 0.834 219 E CB 0.009 29.309 29.700 -0.665 0.000 0.772 219 E HN 0.726 nan 8.360 nan 0.000 0.479 220 Y N 0.542 120.881 120.300 0.066 0.000 2.470 220 Y HA 0.250 4.799 4.550 -0.000 0.000 0.352 220 Y C -2.334 173.611 175.900 0.076 0.000 0.967 220 Y CA -2.983 55.161 58.100 0.074 0.000 1.121 220 Y CB 0.399 38.921 38.460 0.104 0.000 1.149 220 Y HN -0.033 nan 8.280 nan 0.000 0.641 221 P HA 0.303 nan 4.420 nan 0.000 0.272 221 P C 0.735 178.092 177.300 0.096 0.000 1.230 221 P CA 0.804 63.963 63.100 0.098 0.000 0.788 221 P CB 1.708 33.440 31.700 0.053 0.000 0.949 222 G N 2.155 111.005 108.800 0.083 0.000 2.693 222 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.226 222 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.226 222 G C 0.561 175.505 174.900 0.073 0.000 1.354 222 G CA -0.217 44.925 45.100 0.070 0.000 0.873 222 G HN 0.556 nan 8.290 nan 0.000 0.562 223 R N 0.381 120.917 120.500 0.060 0.000 2.300 223 R HA 0.127 4.467 4.340 -0.000 0.000 0.199 223 R C 2.118 178.451 176.300 0.055 0.000 0.920 223 R CA 0.985 57.119 56.100 0.056 0.000 1.046 223 R CB 0.079 30.407 30.300 0.047 0.000 0.984 223 R HN 0.720 nan 8.270 nan 0.000 0.493 224 E N 0.418 120.652 120.200 0.058 0.000 2.285 224 E HA -0.059 4.290 4.350 -0.000 0.000 0.194 224 E C 0.978 177.615 176.600 0.063 0.000 0.997 224 E CA 0.654 57.087 56.400 0.055 0.000 0.845 224 E CB 0.126 29.859 29.700 0.055 0.000 0.782 224 E HN 0.400 nan 8.360 nan 0.000 0.491 225 N N 0.453 119.202 118.700 0.083 0.000 2.460 225 N HA -0.010 4.730 4.740 -0.000 0.000 0.193 225 N C 1.827 177.373 175.510 0.059 0.000 1.080 225 N CA -0.011 53.096 53.050 0.096 0.000 0.869 225 N CB 0.228 38.834 38.487 0.197 0.000 1.201 225 N HN 0.003 nan 8.380 nan 0.000 0.457 226 L N 2.514 123.779 121.223 0.069 0.000 2.251 226 L HA -0.359 3.981 4.340 -0.000 0.000 0.226 226 L C 2.092 178.963 176.870 0.001 0.000 1.103 226 L CA 2.145 57.014 54.840 0.049 0.000 0.827 226 L CB -1.064 41.028 42.059 0.055 0.000 0.907 226 L HN 0.174 nan 8.230 nan 0.000 0.449 227 A N -0.902 121.909 122.820 -0.014 0.000 1.851 227 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 227 A C 2.335 179.845 177.584 -0.123 0.000 1.195 227 A CA 3.315 55.310 52.037 -0.070 0.000 0.622 227 A CB -1.454 17.516 19.000 -0.050 0.000 0.831 227 A HN 0.836 nan 8.150 nan 0.000 0.444 228 V N -2.091 117.755 119.914 -0.112 0.000 2.626 228 V HA -0.124 3.996 4.120 -0.000 0.000 0.252 228 V C 2.257 178.220 176.094 -0.218 0.000 1.067 228 V CA 2.180 64.371 62.300 -0.180 0.000 1.081 228 V CB -0.923 30.767 31.823 -0.222 0.000 0.686 228 V HN 0.510 nan 8.190 nan 0.000 0.468 229 R N -0.025 120.395 120.500 -0.133 0.000 2.061 229 R HA -0.115 4.224 4.340 -0.000 0.000 0.230 229 R C 2.643 178.870 176.300 -0.121 0.000 1.140 229 R CA 2.274 58.342 56.100 -0.053 0.000 0.940 229 R CB -0.371 29.971 30.300 0.070 0.000 0.839 229 R HN 0.639 nan 8.270 nan 0.000 0.429 230 Q N -0.265 119.463 119.800 -0.121 0.000 2.124 230 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 230 Q C 2.175 178.058 176.000 -0.196 0.000 0.977 230 Q CA 1.278 56.987 55.803 -0.157 0.000 0.850 230 Q CB -0.083 28.568 28.738 -0.144 0.000 0.901 230 Q HN 0.352 nan 8.270 nan 0.000 0.429 231 Q N 1.464 121.142 119.800 -0.204 0.000 2.061 231 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 231 Q C 1.704 177.628 176.000 -0.127 0.000 0.984 231 Q CA 1.592 57.288 55.803 -0.179 0.000 0.846 231 Q CB 0.063 28.698 28.738 -0.172 0.000 0.902 231 Q HN 0.274 nan 8.270 nan 0.000 0.421 232 K N -0.079 120.240 120.400 -0.134 0.000 2.062 232 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 232 K C 2.234 178.735 176.600 -0.166 0.000 1.051 232 K CA 0.751 56.993 56.287 -0.074 0.000 0.941 232 K CB -0.162 32.351 32.500 0.021 0.000 0.719 232 K HN 0.110 nan 8.250 nan 0.000 0.440 233 L N 2.276 123.279 121.223 -0.367 0.000 2.012 233 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 233 L C 1.461 178.181 176.870 -0.249 0.000 1.073 233 L CA 1.834 56.359 54.840 -0.525 0.000 0.748 233 L CB -0.837 40.946 42.059 -0.461 0.000 0.891 233 L HN 0.226 nan 8.230 nan 0.000 0.431 234 N N -1.043 117.548 118.700 -0.182 0.000 2.120 234 N HA -0.229 4.511 4.740 -0.000 0.000 0.188 234 N C 1.822 177.307 175.510 -0.041 0.000 1.024 234 N CA 1.083 54.036 53.050 -0.162 0.000 0.852 234 N CB -0.130 38.278 38.487 -0.131 0.000 1.003 234 N HN 0.356 nan 8.380 nan 0.000 0.424 235 K N 1.141 121.565 120.400 0.040 0.000 2.026 235 K HA -0.240 4.080 4.320 -0.000 0.000 0.208 235 K C 1.908 178.599 176.600 0.150 0.000 1.048 235 K CA 1.431 57.791 56.287 0.122 0.000 0.929 235 K CB -0.353 32.184 32.500 0.061 0.000 0.713 235 K HN 0.385 nan 8.250 nan 0.000 0.439 236 H N 0.330 119.385 119.070 -0.025 0.000 2.290 236 H HA -0.118 4.438 4.556 -0.000 0.000 0.298 236 H C 2.282 177.600 175.328 -0.017 0.000 1.087 236 H CA 1.789 57.836 56.048 -0.002 0.000 1.291 236 H CB 0.048 29.786 29.762 -0.041 0.000 1.369 236 H HN 0.162 nan 8.280 nan 0.000 0.492 237 L N -0.284 120.910 121.223 -0.049 0.000 2.093 237 L HA -0.205 4.134 4.340 -0.000 0.000 0.208 237 L C 2.666 179.499 176.870 -0.063 0.000 1.085 237 L CA 0.896 55.647 54.840 -0.148 0.000 0.755 237 L CB -0.589 41.343 42.059 -0.211 0.000 0.904 237 L HN 0.425 nan 8.230 nan 0.000 0.435 238 H N -0.120 118.939 119.070 -0.018 0.000 2.422 238 H HA -0.215 4.341 4.556 -0.000 0.000 0.298 238 H C 2.266 177.599 175.328 0.008 0.000 1.098 238 H CA 1.765 57.809 56.048 -0.007 0.000 1.315 238 H CB 0.071 29.831 29.762 -0.004 0.000 1.382 238 H HN 0.467 nan 8.280 nan 0.000 0.523 239 Q N 0.391 120.285 119.800 0.156 0.000 2.016 239 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 239 Q C 2.523 178.564 176.000 0.069 0.000 0.978 239 Q CA 1.031 56.902 55.803 0.113 0.000 0.833 239 Q CB -0.008 28.816 28.738 0.143 0.000 0.895 239 Q HN 0.355 nan 8.270 nan 0.000 0.427 240 L N 0.420 121.660 121.223 0.029 0.000 2.013 240 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 240 L C 2.627 179.497 176.870 -0.001 0.000 1.073 240 L CA 1.859 56.689 54.840 -0.017 0.000 0.753 240 L CB -0.971 41.034 42.059 -0.089 0.000 0.890 240 L HN 0.457 nan 8.230 nan 0.000 0.432 241 T N -1.501 113.058 114.554 0.008 0.000 2.580 241 T HA -0.256 4.094 4.350 -0.000 0.000 0.265 241 T C 1.909 176.639 174.700 0.051 0.000 1.063 241 T CA 1.208 63.322 62.100 0.023 0.000 1.170 241 T CB -0.545 68.348 68.868 0.042 0.000 0.863 241 T HN 0.266 nan 8.240 nan 0.000 0.418 242 R N 1.032 121.576 120.500 0.072 0.000 2.133 242 R HA -0.090 4.250 4.340 -0.000 0.000 0.245 242 R C 2.646 179.015 176.300 0.114 0.000 1.137 242 R CA 1.621 57.772 56.100 0.084 0.000 0.947 242 R CB -1.134 29.217 30.300 0.084 0.000 0.865 242 R HN 0.380 nan 8.270 nan 0.000 0.437 243 L N 0.303 121.586 121.223 0.100 0.000 2.012 243 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 243 L C 2.753 179.712 176.870 0.147 0.000 1.073 243 L CA 1.476 56.387 54.840 0.118 0.000 0.748 243 L CB -0.568 41.472 42.059 -0.032 0.000 0.891 243 L HN 0.292 nan 8.230 nan 0.000 0.431 244 A N -0.245 122.618 122.820 0.072 0.000 1.851 244 A HA -0.272 4.048 4.320 -0.000 0.000 0.216 244 A C 2.090 179.724 177.584 0.082 0.000 1.195 244 A CA 2.005 54.077 52.037 0.059 0.000 0.622 244 A CB -0.647 18.367 19.000 0.024 0.000 0.831 244 A HN 0.488 nan 8.150 nan 0.000 0.444 245 E N -0.542 119.701 120.200 0.071 0.000 2.038 245 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 245 E C 2.057 178.690 176.600 0.056 0.000 1.000 245 E CA 1.525 57.959 56.400 0.056 0.000 0.803 245 E CB -0.366 29.360 29.700 0.045 0.000 0.750 245 E HN 0.393 nan 8.360 nan 0.000 0.448 246 V N 0.293 120.263 119.914 0.092 0.000 2.358 246 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 246 V C 1.358 177.389 176.094 -0.105 0.000 1.047 246 V CA 1.600 63.905 62.300 0.009 0.000 1.035 246 V CB -0.421 31.433 31.823 0.051 0.000 0.658 246 V HN 0.276 nan 8.190 nan 0.000 0.452 247 Y N -0.615 119.682 120.300 -0.004 0.000 2.532 247 Y HA 0.365 4.915 4.550 -0.000 0.000 0.283 247 Y C 0.787 176.682 175.900 -0.008 0.000 1.181 247 Y CA -0.784 57.312 58.100 -0.007 0.000 1.256 247 Y CB -0.683 37.770 38.460 -0.011 0.000 1.112 247 Y HN 0.330 nan 8.280 nan 0.000 0.521 248 D N 1.597 122.054 120.400 0.095 0.000 2.735 248 D HA -0.205 4.435 4.640 -0.000 0.000 0.235 248 D C -0.660 175.676 176.300 0.060 0.000 1.175 248 D CA 0.844 54.877 54.000 0.055 0.000 0.683 248 D CB -1.043 39.774 40.800 0.027 0.000 1.008 248 D HN 0.569 nan 8.370 nan 0.000 0.416 249 I N -3.363 117.245 120.570 0.063 0.000 2.802 249 I HA 0.787 4.957 4.170 -0.000 0.000 0.298 249 I C -0.008 176.121 176.117 0.020 0.000 1.176 249 I CA -1.422 59.900 61.300 0.037 0.000 1.025 249 I CB 2.077 40.094 38.000 0.028 0.000 1.243 249 I HN 0.052 nan 8.210 nan 0.000 0.424 250 A N 4.553 127.379 122.820 0.010 0.000 2.425 250 A HA 0.646 4.966 4.320 -0.000 0.000 0.249 250 A C -0.289 177.291 177.584 -0.008 0.000 1.084 250 A CA -0.248 51.791 52.037 0.004 0.000 0.781 250 A CB 0.584 19.590 19.000 0.011 0.000 1.019 250 A HN 0.600 nan 8.150 nan 0.000 0.490 251 V N 4.068 123.972 119.914 -0.016 0.000 2.531 251 V HA 0.417 4.537 4.120 -0.000 0.000 0.301 251 V C -0.353 175.722 176.094 -0.032 0.000 1.034 251 V CA -0.146 62.135 62.300 -0.032 0.000 0.865 251 V CB 1.376 33.174 31.823 -0.041 0.000 0.995 251 V HN 0.744 nan 8.190 nan 0.000 0.424 252 I N 6.196 126.751 120.570 -0.024 0.000 2.474 252 I HA 0.644 4.814 4.170 -0.000 0.000 0.294 252 I C -0.577 175.533 176.117 -0.011 0.000 1.005 252 I CA -0.705 60.600 61.300 0.008 0.000 1.113 252 I CB 1.956 40.002 38.000 0.077 0.000 1.289 252 I HN 0.629 nan 8.210 nan 0.000 0.436 253 I N 2.215 122.789 120.570 0.007 0.000 2.647 253 I HA 0.727 4.897 4.170 -0.000 0.000 0.295 253 I C -0.436 175.731 176.117 0.084 0.000 1.078 253 I CA -0.417 60.885 61.300 0.002 0.000 1.048 253 I CB 2.430 40.401 38.000 -0.049 0.000 1.239 253 I HN 0.531 nan 8.210 nan 0.000 0.421 254 T N 1.240 115.850 114.554 0.093 0.000 2.863 254 T HA 0.472 4.822 4.350 -0.000 0.000 0.285 254 T C -0.841 173.939 174.700 0.133 0.000 1.009 254 T CA -0.742 61.454 62.100 0.160 0.000 0.989 254 T CB 1.661 70.624 68.868 0.158 0.000 1.004 254 T HN 0.884 nan 8.240 nan 0.000 0.455 255 N N 1.655 120.463 118.700 0.180 0.000 2.240 255 N HA 0.302 5.042 4.740 -0.000 0.000 0.302 255 N C -1.255 174.377 175.510 0.203 0.000 1.106 255 N CA -0.617 52.527 53.050 0.157 0.000 0.778 255 N CB 2.327 40.880 38.487 0.111 0.000 1.431 255 N HN 0.727 nan 8.380 nan 0.000 0.479 256 Q N 3.298 123.201 119.800 0.171 0.000 2.462 256 Q HA 0.328 4.668 4.340 -0.000 0.000 0.247 256 Q C -0.879 175.220 176.000 0.166 0.000 1.044 256 Q CA -0.751 55.160 55.803 0.180 0.000 0.803 256 Q CB 0.925 29.771 28.738 0.179 0.000 1.190 256 Q HN 0.510 nan 8.270 nan 0.000 0.507 257 V N 0.477 120.506 119.914 0.193 0.000 3.093 257 V HA 0.656 4.776 4.120 -0.000 0.000 0.320 257 V C -0.244 175.939 176.094 0.149 0.000 1.093 257 V CA -1.063 61.336 62.300 0.165 0.000 1.016 257 V CB 1.903 33.844 31.823 0.196 0.000 1.096 257 V HN 0.801 nan 8.190 nan 0.000 0.452 276 T N -0.412 114.064 114.554 -0.129 0.000 2.766 276 T HA 0.645 4.995 4.350 -0.000 0.000 0.295 276 T C 0.462 174.962 174.700 -0.333 0.000 1.024 276 T CA -0.518 61.382 62.100 -0.333 0.000 1.018 276 T CB 1.644 70.106 68.868 -0.676 0.000 1.002 276 T HN 0.233 nan 8.240 nan 0.000 0.532 277 L N 1.605 122.523 121.223 -0.509 0.000 2.849 277 L HA 0.203 4.543 4.340 -0.000 0.000 0.256 277 L C -1.496 175.026 176.870 -0.580 0.000 0.951 277 L CA -0.887 53.711 54.840 -0.404 0.000 1.003 277 L CB 1.380 43.313 42.059 -0.210 0.000 1.408 277 L HN 0.772 nan 8.230 nan 0.000 0.463 278 Y N 2.404 122.470 120.300 -0.390 0.000 2.636 278 Y HA 0.274 4.824 4.550 -0.000 0.000 0.334 278 Y C 0.565 176.202 175.900 -0.438 0.000 1.286 278 Y CA -0.498 57.396 58.100 -0.345 0.000 1.688 278 Y CB -0.493 37.844 38.460 -0.205 0.000 1.662 278 Y HN 0.356 nan 8.280 nan 0.000 0.465 279 H N 0.866 119.937 119.070 0.001 0.000 2.517 279 H HA 0.211 4.767 4.556 -0.000 0.000 0.317 279 H C 0.746 176.025 175.328 -0.082 0.000 1.080 279 H CA -0.430 55.583 56.048 -0.059 0.000 1.301 279 H CB 1.820 31.526 29.762 -0.094 0.000 1.425 279 H HN 0.405 nan 8.280 nan 0.000 0.471 280 V N 4.347 124.261 119.914 -0.000 0.000 2.341 280 V HA 0.000 4.120 4.120 -0.000 0.000 0.240 280 V C -1.381 174.658 176.094 -0.092 0.000 1.035 280 V CA 0.184 62.417 62.300 -0.112 0.000 1.033 280 V CB -1.292 30.360 31.823 -0.285 0.000 0.678 280 V HN 0.643 nan 8.190 nan 0.000 0.464 281 P HA -0.094 nan 4.420 nan 0.000 0.261 281 P C 0.884 178.134 177.300 -0.083 0.000 1.140 281 P CA 1.500 64.539 63.100 -0.102 0.000 0.757 281 P CB 0.056 31.683 31.700 -0.122 0.000 0.735 282 G N 4.110 112.864 108.800 -0.077 0.000 2.705 282 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.214 282 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.214 282 G C 0.353 175.207 174.900 -0.076 0.000 1.321 282 G CA 0.240 45.301 45.100 -0.064 0.000 0.826 282 G HN 0.477 nan 8.290 nan 0.000 0.595 283 I N 0.957 121.471 120.570 -0.092 0.000 2.396 283 I HA 0.416 4.586 4.170 -0.000 0.000 0.292 283 I C -0.058 175.979 176.117 -0.133 0.000 0.999 283 I CA -0.213 61.023 61.300 -0.108 0.000 1.310 283 I CB 1.332 39.256 38.000 -0.127 0.000 1.404 283 I HN 0.208 nan 8.210 nan 0.000 0.496 284 R N 6.197 126.646 120.500 -0.084 0.000 2.467 284 R HA 0.519 4.859 4.340 -0.000 0.000 0.299 284 R C -1.065 175.288 176.300 0.087 0.000 1.120 284 R CA -0.717 55.385 56.100 0.004 0.000 0.940 284 R CB 1.822 32.129 30.300 0.012 0.000 1.161 284 R HN 0.374 nan 8.270 nan 0.000 0.506 285 I N 2.842 123.377 120.570 -0.057 0.000 2.331 285 I HA 0.193 4.363 4.170 -0.000 0.000 0.292 285 I C 0.428 176.401 176.117 -0.240 0.000 0.998 285 I CA -0.415 60.836 61.300 -0.081 0.000 1.267 285 I CB 1.468 39.401 38.000 -0.112 0.000 1.386 285 I HN 0.568 nan 8.210 nan 0.000 0.476 286 Q N 6.513 126.063 119.800 -0.416 0.000 2.243 286 Q HA 0.601 4.941 4.340 -0.000 0.000 0.252 286 Q C -1.619 174.166 176.000 -0.360 0.000 0.909 286 Q CA -0.562 54.684 55.803 -0.928 0.000 0.922 286 Q CB 1.485 29.797 28.738 -0.709 0.000 1.215 286 Q HN 0.586 nan 8.270 nan 0.000 0.427 287 L N 3.514 124.546 121.223 -0.318 0.000 2.334 287 L HA 0.601 4.941 4.340 -0.000 0.000 0.276 287 L C -0.724 176.085 176.870 -0.101 0.000 1.014 287 L CA -0.862 53.925 54.840 -0.087 0.000 0.815 287 L CB 1.858 43.916 42.059 -0.001 0.000 1.268 287 L HN 0.648 nan 8.230 nan 0.000 0.428 288 K N 1.959 122.312 120.400 -0.079 0.000 2.435 288 K HA 0.584 4.904 4.320 -0.000 0.000 0.251 288 K C -1.364 175.167 176.600 -0.114 0.000 0.954 288 K CA -1.095 55.144 56.287 -0.080 0.000 0.820 288 K CB 2.343 34.804 32.500 -0.065 0.000 1.292 288 K HN 0.331 nan 8.250 nan 0.000 0.436 289 K N 0.946 121.291 120.400 -0.092 0.000 2.205 289 K HA 0.287 4.606 4.320 -0.000 0.000 0.279 289 K C -0.316 176.221 176.600 -0.105 0.000 1.027 289 K CA -0.352 55.869 56.287 -0.110 0.000 0.932 289 K CB 1.656 34.113 32.500 -0.071 0.000 1.032 289 K HN 0.467 nan 8.250 nan 0.000 0.466 290 S N 1.068 116.689 115.700 -0.132 0.000 2.795 290 S HA 0.291 4.761 4.470 -0.000 0.000 0.308 290 S C -0.651 173.893 174.600 -0.093 0.000 1.098 290 S CA -0.931 57.203 58.200 -0.110 0.000 0.934 290 S CB 0.911 64.030 63.200 -0.135 0.000 1.300 290 S HN 0.639 nan 8.310 nan 0.000 0.566 291 R N 0.729 121.182 120.500 -0.079 0.000 2.561 291 R HA 0.213 4.553 4.340 -0.000 0.000 0.347 291 R C 1.291 177.548 176.300 -0.071 0.000 0.916 291 R CA 1.147 57.209 56.100 -0.065 0.000 1.063 291 R CB -1.139 29.128 30.300 -0.055 0.000 0.916 291 R HN 0.869 nan 8.270 nan 0.000 0.410 292 G N 4.282 113.044 108.800 -0.063 0.000 2.704 292 G HA2 -0.510 3.450 3.960 -0.000 0.000 0.344 292 G HA3 -0.510 3.450 3.960 -0.000 0.000 0.344 292 G C 0.917 175.767 174.900 -0.084 0.000 1.200 292 G CA 0.590 45.652 45.100 -0.063 0.000 0.962 292 G HN 0.681 nan 8.290 nan 0.000 0.552 293 N N 1.947 120.598 118.700 -0.083 0.000 2.381 293 N HA -0.044 4.695 4.740 -0.000 0.000 0.182 293 N C 1.208 176.633 175.510 -0.142 0.000 1.025 293 N CA 0.816 53.808 53.050 -0.097 0.000 0.888 293 N CB -0.176 38.267 38.487 -0.074 0.000 0.965 293 N HN 0.602 nan 8.380 nan 0.000 0.438 294 R N 0.823 121.232 120.500 -0.152 0.000 2.539 294 R HA 0.294 4.634 4.340 -0.000 0.000 0.275 294 R C -0.001 176.112 176.300 -0.312 0.000 1.077 294 R CA -0.181 55.789 56.100 -0.217 0.000 1.097 294 R CB 0.873 31.077 30.300 -0.160 0.000 1.018 294 R HN -0.007 nan 8.270 nan 0.000 0.483 295 R N 1.710 121.895 120.500 -0.525 0.000 2.740 295 R HA 0.504 4.844 4.340 -0.000 0.000 0.273 295 R C -0.603 175.278 176.300 -0.698 0.000 0.998 295 R CA -0.810 54.875 56.100 -0.692 0.000 0.900 295 R CB 1.799 31.420 30.300 -1.131 0.000 1.223 295 R HN 0.532 nan 8.270 nan 0.000 0.466 296 I N 0.882 121.234 120.570 -0.363 0.000 2.530 296 I HA 0.588 4.757 4.170 -0.000 0.000 0.297 296 I C -0.346 175.827 176.117 0.094 0.000 1.011 296 I CA -0.948 60.285 61.300 -0.110 0.000 1.107 296 I CB 2.215 40.171 38.000 -0.073 0.000 1.285 296 I HN 0.599 nan 8.210 nan 0.000 0.436 297 A N 6.149 129.121 122.820 0.253 0.000 2.343 297 A HA 0.780 5.100 4.320 -0.000 0.000 0.308 297 A C -0.693 176.953 177.584 0.103 0.000 1.092 297 A CA -0.625 51.553 52.037 0.235 0.000 0.751 297 A CB 1.188 20.373 19.000 0.309 0.000 1.203 297 A HN 0.828 nan 8.150 nan 0.000 0.452 298 R N 1.960 122.482 120.500 0.036 0.000 2.561 298 R HA 0.626 4.965 4.340 -0.000 0.000 0.297 298 R C -1.765 174.541 176.300 0.010 0.000 0.969 298 R CA -0.556 55.555 56.100 0.019 0.000 0.879 298 R CB 1.601 31.905 30.300 0.006 0.000 1.178 298 R HN 0.332 nan 8.270 nan 0.000 0.445 299 V N 5.176 125.101 119.914 0.018 0.000 2.421 299 V HA -0.003 4.117 4.120 -0.000 0.000 0.271 299 V C 1.033 177.145 176.094 0.030 0.000 1.031 299 V CA 0.048 62.356 62.300 0.014 0.000 1.032 299 V CB 1.097 32.924 31.823 0.007 0.000 1.009 299 V HN 0.765 nan 8.190 nan 0.000 0.477 300 V N 2.835 122.784 119.914 0.058 0.000 2.795 300 V HA 0.204 4.324 4.120 -0.000 0.000 0.243 300 V C 0.551 176.670 176.094 0.041 0.000 1.069 300 V CA 0.908 63.262 62.300 0.090 0.000 1.089 300 V CB 0.069 32.032 31.823 0.233 0.000 0.756 300 V HN 0.849 nan 8.190 nan 0.000 0.471 301 D N -0.131 120.280 120.400 0.018 0.000 2.890 301 D HA 0.688 5.328 4.640 -0.000 0.000 0.233 301 D C -1.044 175.236 176.300 -0.034 0.000 1.306 301 D CA 0.404 54.393 54.000 -0.018 0.000 0.929 301 D CB 2.259 43.033 40.800 -0.042 0.000 1.512 301 D HN 0.257 nan 8.370 nan 0.000 0.568 302 A N 3.892 126.688 122.820 -0.041 0.000 2.549 302 A HA 0.427 4.747 4.320 -0.000 0.000 0.306 302 A C -2.258 175.281 177.584 -0.075 0.000 1.053 302 A CA -0.796 51.209 52.037 -0.053 0.000 0.892 302 A CB 1.174 20.152 19.000 -0.036 0.000 1.329 302 A HN 0.310 nan 8.150 nan 0.000 0.388 303 P HA -0.187 nan 4.420 nan 0.000 0.210 303 P C 0.710 177.850 177.300 -0.267 0.000 1.189 303 P CA 1.606 64.553 63.100 -0.255 0.000 0.920 303 P CB -0.038 31.422 31.700 -0.399 0.000 0.782 304 H N -1.396 117.663 119.070 -0.018 0.000 2.553 304 H HA 0.287 4.843 4.556 -0.000 0.000 0.265 304 H C 1.035 176.350 175.328 -0.022 0.000 0.964 304 H CA -0.044 55.992 56.048 -0.019 0.000 1.156 304 H CB -0.011 29.741 29.762 -0.018 0.000 1.411 304 H HN 0.158 nan 8.280 nan 0.000 0.558 305 L N 3.840 125.100 121.223 0.061 0.000 2.312 305 L HA 0.240 4.580 4.340 -0.000 0.000 0.281 305 L C -1.846 175.031 176.870 0.011 0.000 1.070 305 L CA -1.838 53.020 54.840 0.030 0.000 0.805 305 L CB 1.251 43.317 42.059 0.011 0.000 1.174 305 L HN -0.060 nan 8.230 nan 0.000 0.434 306 P HA 0.091 nan 4.420 nan 0.000 0.280 306 P C -0.545 176.754 177.300 -0.001 0.000 1.244 306 P CA -0.465 62.634 63.100 -0.003 0.000 0.784 306 P CB 1.124 32.817 31.700 -0.013 0.000 0.913 307 E N 1.873 122.073 120.200 0.000 0.000 2.438 307 E HA 0.307 4.657 4.350 -0.000 0.000 0.261 307 E C 0.183 176.787 176.600 0.006 0.000 1.103 307 E CA 0.774 57.177 56.400 0.005 0.000 0.959 307 E CB 0.203 29.908 29.700 0.008 0.000 0.958 307 E HN 0.804 nan 8.360 nan 0.000 0.447 308 G N 2.662 111.468 108.800 0.011 0.000 2.435 308 G HA2 0.020 3.980 3.960 -0.000 0.000 0.603 308 G HA3 0.020 3.980 3.960 -0.000 0.000 0.603 308 G C -1.142 173.769 174.900 0.017 0.000 1.496 308 G CA -0.282 44.825 45.100 0.011 0.000 0.896 308 G HN 0.558 nan 8.290 nan 0.000 0.657 309 E N -0.138 120.073 120.200 0.019 0.000 2.232 309 E HA 0.807 5.157 4.350 -0.000 0.000 0.265 309 E C -0.379 176.244 176.600 0.038 0.000 1.001 309 E CA -1.164 55.254 56.400 0.030 0.000 0.870 309 E CB 2.923 32.636 29.700 0.021 0.000 1.175 309 E HN 1.153 nan 8.360 nan 0.000 0.407 310 V N 0.859 120.814 119.914 0.068 0.000 3.181 310 V HA 0.601 4.721 4.120 -0.000 0.000 0.308 310 V C -1.458 174.716 176.094 0.134 0.000 1.214 310 V CA -0.785 61.564 62.300 0.082 0.000 1.053 310 V CB 2.262 34.133 31.823 0.080 0.000 1.069 310 V HN 0.615 nan 8.190 nan 0.000 0.441 311 V N 4.922 124.907 119.914 0.117 0.000 2.715 311 V HA 0.887 5.007 4.120 -0.000 0.000 0.310 311 V C -0.773 175.436 176.094 0.191 0.000 1.054 311 V CA -0.046 62.308 62.300 0.090 0.000 0.928 311 V CB 1.537 33.347 31.823 -0.022 0.000 1.007 311 V HN 1.204 nan 8.190 nan 0.000 0.437 312 F N 3.741 123.666 119.950 -0.041 0.000 3.084 312 F HA 1.060 5.587 4.527 -0.000 0.000 0.336 312 F C -0.391 175.378 175.800 -0.052 0.000 1.230 312 F CA -0.664 57.309 58.000 -0.045 0.000 0.993 312 F CB 1.135 40.105 39.000 -0.051 0.000 1.496 312 F HN 0.878 nan 8.300 nan 0.000 0.522 313 A N 0.366 123.245 122.820 0.098 0.000 2.604 313 A HA 0.679 4.998 4.320 -0.000 0.000 0.295 313 A C -2.038 175.566 177.584 0.033 0.000 1.067 313 A CA -0.873 51.130 52.037 -0.057 0.000 0.683 313 A CB 1.330 20.300 19.000 -0.050 0.000 1.281 313 A HN 0.817 nan 8.150 nan 0.000 0.407 314 L N 2.654 123.852 121.223 -0.043 0.000 2.288 314 L HA 0.456 4.796 4.340 -0.000 0.000 0.283 314 L C 1.000 177.846 176.870 -0.040 0.000 1.072 314 L CA -0.317 54.505 54.840 -0.029 0.000 0.862 314 L CB 0.618 42.635 42.059 -0.070 0.000 1.245 314 L HN 0.942 nan 8.230 nan 0.000 0.432 315 T N -2.146 112.394 114.554 -0.023 0.000 2.902 315 T HA 0.289 4.638 4.350 -0.000 0.000 0.287 315 T C 0.842 175.519 174.700 -0.038 0.000 1.048 315 T CA -0.414 61.669 62.100 -0.029 0.000 0.941 315 T CB 1.538 70.396 68.868 -0.016 0.000 1.432 315 T HN 0.362 nan 8.240 nan 0.000 0.586 316 E N -0.230 119.948 120.200 -0.036 0.000 2.318 316 E HA 0.126 4.476 4.350 -0.000 0.000 0.193 316 E C 2.047 178.627 176.600 -0.033 0.000 0.998 316 E CA 0.614 56.989 56.400 -0.042 0.000 0.859 316 E CB -0.100 29.577 29.700 -0.038 0.000 0.812 316 E HN 0.755 nan 8.360 nan 0.000 0.492 317 E N -0.348 119.839 120.200 -0.022 0.000 2.274 317 E HA 0.136 4.486 4.350 -0.000 0.000 0.194 317 E C 0.906 177.499 176.600 -0.012 0.000 0.996 317 E CA 0.563 56.955 56.400 -0.012 0.000 0.840 317 E CB 0.297 29.994 29.700 -0.006 0.000 0.772 317 E HN 0.226 nan 8.360 nan 0.000 0.491 318 G N 0.779 109.568 108.800 -0.018 0.000 2.250 318 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.196 318 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.196 318 G C -1.032 173.866 174.900 -0.004 0.000 1.308 318 G CA -0.760 44.330 45.100 -0.017 0.000 1.207 318 G HN 0.010 nan 8.290 nan 0.000 0.505 319 I N 2.515 123.084 120.570 -0.002 0.000 2.396 319 I HA 0.474 4.644 4.170 -0.000 0.000 0.289 319 I C 0.549 176.680 176.117 0.022 0.000 1.056 319 I CA 0.121 61.432 61.300 0.018 0.000 1.365 319 I CB 0.609 38.582 38.000 -0.045 0.000 1.407 319 I HN 0.433 nan 8.210 nan 0.000 0.509 320 R N 4.012 124.549 120.500 0.061 0.000 2.906 320 R HA 0.472 4.812 4.340 -0.000 0.000 0.258 320 R C -1.126 175.226 176.300 0.088 0.000 1.156 320 R CA -1.090 55.038 56.100 0.047 0.000 0.996 320 R CB 0.625 30.941 30.300 0.026 0.000 1.259 320 R HN 0.415 nan 8.270 nan 0.000 0.462 321 D N 0.015 120.451 120.400 0.061 0.000 2.253 321 D HA 0.516 5.156 4.640 -0.000 0.000 0.249 321 D C -0.427 175.901 176.300 0.046 0.000 1.049 321 D CA -0.098 53.946 54.000 0.074 0.000 0.929 321 D CB 1.294 42.123 40.800 0.048 0.000 1.176 321 D HN 0.540 nan 8.370 nan 0.000 0.437 322 A N 1.943 124.785 122.820 0.036 0.000 2.340 322 A HA 0.595 4.915 4.320 -0.000 0.000 0.268 322 A C 0.079 177.661 177.584 -0.003 0.000 1.100 322 A CA 0.023 52.059 52.037 -0.001 0.000 0.803 322 A CB 0.747 19.728 19.000 -0.031 0.000 1.043 322 A HN 0.618 nan 8.150 nan 0.000 0.488 323 E N 0.000 120.194 120.200 -0.011 0.000 2.725 323 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 323 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 323 E CB 0.000 29.698 29.700 -0.002 0.000 0.812 323 E HN 0.000 nan 8.360 nan 0.000 0.440