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 3c3n_1_D DATA FIRST_RESID 3 DATA SEQUENCE CLKLNLLDHV FANPFMNAAG VLCSTEEDLR CMTASSSGAL VSKSCTSAPR DATA SEQUENCE DGNPEPRYMA VPLGSINSMG LPNLGFDFYL KYASDLHDYS KKPLFLSISG DATA SEQUENCE LSVEENVAMV RRLAPVAQEK GVLLELNLSC PNVPGKPQVA YDFEAMRTYL DATA SEQUENCE QQVSLAYGLP FGVKMPPYFD IAHFDTAAAV LNEFPLVKFV TCVNSVGNGL DATA SEQUENCE VIDAESESVV IKPKQGFGGL GGKYILPTAL ANVNAFYRRC PDKLVFGCGG DATA SEQUENCE VYSGEDAFLH ILAGASMVQV GTALQEEGPG IFTRLEDELL EIMARKGYRT DATA SEQUENCE LEEFRGRVKT I 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 3 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 175.053 174.990 0.106 0.000 1.270 3 C CA 0.000 59.077 59.018 0.098 0.000 1.963 3 C CB 0.000 27.787 27.740 0.078 0.000 2.134 4 L N 1.128 122.413 121.223 0.103 0.000 2.592 4 L HA 0.170 4.509 4.340 -0.002 0.000 0.227 4 L C 1.113 178.014 176.870 0.050 0.000 1.127 4 L CA 0.136 55.027 54.840 0.085 0.000 0.884 4 L CB -0.533 41.596 42.059 0.116 0.000 1.065 4 L HN 0.617 nan 8.230 nan 0.000 0.457 5 K N 2.547 122.987 120.400 0.067 0.000 2.336 5 K HA 0.453 4.772 4.320 -0.002 0.000 0.262 5 K C -0.260 176.378 176.600 0.064 0.000 0.992 5 K CA 0.085 56.418 56.287 0.077 0.000 0.927 5 K CB 0.984 33.528 32.500 0.073 0.000 0.956 5 K HN 0.131 nan 8.250 nan 0.000 0.495 6 L N -1.690 119.598 121.223 0.109 0.000 2.672 6 L HA 0.422 4.761 4.340 -0.002 0.000 0.256 6 L C -1.452 175.548 176.870 0.216 0.000 0.946 6 L CA -1.165 53.734 54.840 0.099 0.000 0.889 6 L CB 1.644 43.705 42.059 0.003 0.000 1.441 6 L HN 0.353 nan 8.230 nan 0.000 0.418 7 N N 2.667 121.474 118.700 0.179 0.000 2.476 7 N HA 0.806 5.545 4.740 -0.002 0.000 0.257 7 N C -1.448 174.215 175.510 0.256 0.000 0.970 7 N CA -0.374 52.815 53.050 0.232 0.000 0.938 7 N CB 1.738 40.306 38.487 0.136 0.000 1.144 7 N HN 0.483 nan 8.380 nan 0.000 0.500 8 L N 2.311 123.789 121.223 0.425 0.000 2.401 8 L HA 0.506 4.845 4.340 -0.002 0.000 0.266 8 L C -0.075 177.089 176.870 0.489 0.000 0.991 8 L CA -1.163 53.899 54.840 0.370 0.000 0.818 8 L CB 1.879 44.081 42.059 0.238 0.000 1.321 8 L HN 0.489 nan 8.230 nan 0.000 0.413 9 L N 2.370 123.807 121.223 0.357 0.000 3.660 9 L HA -0.270 4.069 4.340 -0.002 0.000 0.440 9 L C -0.315 176.824 176.870 0.448 0.000 1.262 9 L CA 0.198 55.258 54.840 0.366 0.000 0.837 9 L CB -1.823 40.471 42.059 0.391 0.000 1.689 9 L HN 0.872 nan 8.230 nan 0.000 0.890 10 D N -2.161 118.406 120.400 0.278 0.000 2.911 10 D HA -0.201 4.438 4.640 -0.002 0.000 0.227 10 D C 0.334 176.638 176.300 0.007 0.000 1.164 10 D CA 1.692 55.769 54.000 0.128 0.000 0.782 10 D CB -0.839 39.994 40.800 0.055 0.000 1.094 10 D HN 0.738 nan 8.370 nan 0.000 0.425 11 H N -1.776 117.342 119.070 0.081 0.000 2.747 11 H HA 0.614 5.169 4.556 -0.002 0.000 0.371 11 H C -0.176 175.068 175.328 -0.141 0.000 1.161 11 H CA -0.693 55.293 56.048 -0.103 0.000 1.167 11 H CB 1.698 31.294 29.762 -0.278 0.000 1.732 11 H HN -0.184 nan 8.280 nan 0.000 0.544 12 V N 3.186 122.988 119.914 -0.186 0.000 2.439 12 V HA 0.282 4.401 4.120 -0.002 0.000 0.282 12 V C -0.724 175.174 176.094 -0.326 0.000 1.039 12 V CA -0.439 61.796 62.300 -0.110 0.000 0.913 12 V CB 0.370 32.154 31.823 -0.066 0.000 0.983 12 V HN 0.541 nan 8.190 nan 0.000 0.460 13 F N 2.567 122.552 119.950 0.058 0.000 2.460 13 F HA 0.564 5.090 4.527 -0.002 0.000 0.341 13 F C 1.140 176.948 175.800 0.014 0.000 1.130 13 F CA -0.414 57.606 58.000 0.033 0.000 0.962 13 F CB 1.794 40.792 39.000 -0.002 0.000 1.171 13 F HN 0.574 nan 8.300 nan 0.000 0.436 14 A N 3.424 126.329 122.820 0.142 0.000 1.927 14 A HA -0.185 4.134 4.320 -0.002 0.000 0.220 14 A C 0.600 178.255 177.584 0.118 0.000 1.185 14 A CA 2.368 54.468 52.037 0.105 0.000 0.639 14 A CB -0.850 18.199 19.000 0.082 0.000 0.820 14 A HN 0.898 nan 8.150 nan 0.000 0.451 15 N N -4.321 114.456 118.700 0.129 0.000 2.934 15 N HA 0.442 5.180 4.740 -0.002 0.000 0.253 15 N C -2.850 172.620 175.510 -0.067 0.000 1.466 15 N CA -1.156 51.933 53.050 0.065 0.000 0.858 15 N CB 0.893 39.481 38.487 0.169 0.000 1.459 15 N HN -0.166 nan 8.380 nan 0.000 0.532 16 P HA 0.155 nan 4.420 nan 0.000 0.245 16 P C -0.614 176.345 177.300 -0.568 0.000 1.206 16 P CA 0.378 63.164 63.100 -0.523 0.000 0.781 16 P CB -0.005 31.334 31.700 -0.602 0.000 0.994 17 F N 2.176 122.066 119.950 -0.101 0.000 2.450 17 F HA 0.390 4.915 4.527 -0.002 0.000 0.339 17 F C 1.349 177.012 175.800 -0.228 0.000 1.146 17 F CA 0.033 57.998 58.000 -0.059 0.000 1.267 17 F CB 0.153 39.258 39.000 0.175 0.000 1.178 17 F HN -0.095 nan 8.300 nan 0.000 0.585 18 M N 1.024 120.628 119.600 0.007 0.000 3.069 18 M HA 0.366 4.845 4.480 -0.002 0.000 0.274 18 M C -1.794 174.554 176.300 0.081 0.000 1.146 18 M CA -1.206 53.963 55.300 -0.218 0.000 0.807 18 M CB 2.008 34.478 32.600 -0.215 0.000 1.621 18 M HN 0.513 nan 8.290 nan 0.000 0.521 19 N N 1.290 120.035 118.700 0.075 0.000 2.493 19 N HA 0.625 5.364 4.740 -0.002 0.000 0.275 19 N C -0.858 174.684 175.510 0.054 0.000 1.186 19 N CA -0.250 52.934 53.050 0.224 0.000 0.978 19 N CB 1.515 40.117 38.487 0.191 0.000 1.184 19 N HN 0.858 nan 8.380 nan 0.000 0.487 20 A N 0.418 123.262 122.820 0.040 0.000 2.363 20 A HA 0.572 4.891 4.320 -0.002 0.000 0.270 20 A C 0.620 178.202 177.584 -0.004 0.000 1.121 20 A CA -0.526 51.507 52.037 -0.007 0.000 0.800 20 A CB -0.225 18.770 19.000 -0.009 0.000 1.052 20 A HN 0.977 nan 8.150 nan 0.000 0.493 21 A N 1.331 124.143 122.820 -0.013 0.000 2.586 21 A HA 0.429 4.748 4.320 -0.002 0.000 0.231 21 A C 1.708 179.280 177.584 -0.020 0.000 1.055 21 A CA 1.098 53.125 52.037 -0.016 0.000 0.756 21 A CB -0.609 18.383 19.000 -0.013 0.000 0.988 21 A HN 2.779 nan 8.150 nan 0.000 0.509 22 G N 0.138 108.918 108.800 -0.032 0.000 2.253 22 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.251 22 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.251 22 G C 0.213 175.094 174.900 -0.032 0.000 0.998 22 G CA 0.243 45.325 45.100 -0.029 0.000 0.621 22 G HN 1.634 nan 8.290 nan 0.000 0.524 23 V N 1.720 121.619 119.914 -0.025 0.000 2.370 23 V HA 0.639 4.758 4.120 -0.002 0.000 0.283 23 V C 0.954 177.044 176.094 -0.008 0.000 1.023 23 V CA 0.017 62.295 62.300 -0.036 0.000 0.857 23 V CB 1.366 33.170 31.823 -0.032 0.000 0.985 23 V HN 1.316 nan 8.190 nan 0.000 0.443 24 L N 6.579 127.790 121.223 -0.020 0.000 3.895 24 L HA -0.233 4.106 4.340 -0.002 0.000 0.511 24 L C 0.422 177.304 176.870 0.019 0.000 1.222 24 L CA 1.541 56.384 54.840 0.005 0.000 0.739 24 L CB -0.531 41.545 42.059 0.029 0.000 1.425 24 L HN 1.095 nan 8.230 nan 0.000 0.817 25 C N -2.831 116.478 119.300 0.015 0.000 4.029 25 C HA 0.404 4.863 4.460 -0.002 0.000 0.358 25 C C 1.560 176.600 174.990 0.084 0.000 2.954 25 C CA -0.009 59.017 59.018 0.014 0.000 1.572 25 C CB -0.697 27.037 27.740 -0.010 0.000 2.866 25 C HN 0.547 nan 8.230 nan 0.000 0.327 26 S N 1.696 117.469 115.700 0.121 0.000 2.427 26 S HA 0.155 4.624 4.470 -0.002 0.000 0.224 26 S C 1.150 175.941 174.600 0.317 0.000 1.047 26 S CA 1.447 59.797 58.200 0.249 0.000 0.953 26 S CB 0.193 63.468 63.200 0.125 0.000 0.824 26 S HN 0.946 nan 8.310 nan 0.000 0.502 27 T N -0.497 114.135 114.554 0.129 0.000 2.948 27 T HA 0.456 4.805 4.350 -0.002 0.000 0.285 27 T C 0.737 175.517 174.700 0.134 0.000 1.019 27 T CA -0.711 61.393 62.100 0.008 0.000 1.013 27 T CB 1.706 70.531 68.868 -0.072 0.000 1.117 27 T HN 0.108 nan 8.240 nan 0.000 0.533 28 E N -0.127 120.171 120.200 0.163 0.000 2.085 28 E HA -0.220 4.129 4.350 -0.002 0.000 0.194 28 E C 1.812 178.473 176.600 0.101 0.000 0.994 28 E CA 1.327 57.893 56.400 0.277 0.000 0.801 28 E CB -0.038 29.837 29.700 0.291 0.000 0.743 28 E HN 0.750 nan 8.360 nan 0.000 0.453 29 E N 1.101 121.333 120.200 0.054 0.000 2.110 29 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 29 E C 1.493 178.112 176.600 0.032 0.000 0.988 29 E CA 1.714 58.138 56.400 0.040 0.000 0.804 29 E CB -0.148 29.562 29.700 0.018 0.000 0.745 29 E HN 0.315 nan 8.360 nan 0.000 0.458 30 D N -0.031 120.381 120.400 0.020 0.000 2.117 30 D HA -0.146 4.493 4.640 -0.002 0.000 0.197 30 D C 2.145 178.449 176.300 0.007 0.000 0.987 30 D CA 0.894 54.905 54.000 0.018 0.000 0.829 30 D CB -0.320 40.491 40.800 0.018 0.000 0.961 30 D HN 0.266 nan 8.370 nan 0.000 0.460 31 L N 0.538 121.730 121.223 -0.053 0.000 2.017 31 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 31 L C 2.664 179.557 176.870 0.038 0.000 1.073 31 L CA 1.155 55.907 54.840 -0.147 0.000 0.745 31 L CB -0.381 41.255 42.059 -0.705 0.000 0.894 31 L HN -0.005 nan 8.230 nan 0.000 0.432 32 R N -0.491 120.060 120.500 0.084 0.000 2.120 32 R HA -0.153 4.185 4.340 -0.002 0.000 0.234 32 R C 2.231 178.589 176.300 0.096 0.000 1.123 32 R CA 1.838 58.023 56.100 0.140 0.000 0.975 32 R CB -0.693 29.683 30.300 0.128 0.000 0.866 32 R HN 0.317 nan 8.270 nan 0.000 0.446 33 C N 0.322 119.665 119.300 0.072 0.000 2.466 33 C HA 0.092 4.551 4.460 -0.002 0.000 0.278 33 C C 2.627 177.666 174.990 0.082 0.000 1.288 33 C CA 0.286 59.345 59.018 0.068 0.000 1.722 33 C CB -0.467 27.307 27.740 0.057 0.000 2.017 33 C HN 0.566 nan 8.230 nan 0.000 0.488 34 M N 0.782 120.430 119.600 0.080 0.000 2.117 34 M HA -0.114 4.364 4.480 -0.002 0.000 0.262 34 M C 2.130 178.463 176.300 0.055 0.000 1.065 34 M CA 1.752 57.095 55.300 0.072 0.000 1.114 34 M CB -1.902 30.729 32.600 0.051 0.000 1.361 34 M HN 0.399 nan 8.290 nan 0.000 0.408 35 T N 0.582 115.200 114.554 0.107 0.000 2.867 35 T HA -0.005 4.344 4.350 -0.002 0.000 0.268 35 T C 1.801 176.540 174.700 0.065 0.000 1.057 35 T CA 1.369 63.546 62.100 0.128 0.000 1.136 35 T CB -0.220 68.768 68.868 0.199 0.000 0.874 35 T HN 0.473 nan 8.240 nan 0.000 0.466 36 A N 1.829 124.687 122.820 0.064 0.000 2.016 36 A HA 0.147 4.465 4.320 -0.002 0.000 0.217 36 A C 1.780 179.395 177.584 0.052 0.000 1.162 36 A CA 0.746 52.813 52.037 0.050 0.000 0.662 36 A CB -0.565 18.466 19.000 0.052 0.000 0.812 36 A HN 0.566 nan 8.150 nan 0.000 0.450 37 S N 0.078 115.817 115.700 0.065 0.000 2.612 37 S HA 0.181 4.649 4.470 -0.002 0.000 0.253 37 S C 1.005 175.635 174.600 0.050 0.000 1.346 37 S CA 0.346 58.602 58.200 0.093 0.000 0.976 37 S CB 0.532 63.837 63.200 0.176 0.000 0.949 37 S HN 0.889 nan 8.310 nan 0.000 0.584 38 S N -0.395 115.355 115.700 0.083 0.000 2.634 38 S HA 0.184 4.653 4.470 -0.002 0.000 0.221 38 S C 0.675 175.279 174.600 0.007 0.000 0.952 38 S CA -0.088 58.150 58.200 0.063 0.000 0.930 38 S CB -1.213 62.048 63.200 0.101 0.000 0.780 38 S HN 1.056 nan 8.310 nan 0.000 0.498 39 S N 0.560 116.132 115.700 -0.213 0.000 2.568 39 S HA 0.403 4.872 4.470 -0.002 0.000 0.282 39 S C 1.410 175.917 174.600 -0.156 0.000 1.338 39 S CA -0.101 57.793 58.200 -0.510 0.000 1.045 39 S CB 0.752 63.188 63.200 -1.274 0.000 0.873 39 S HN 0.413 nan 8.310 nan 0.000 0.516 40 G N 1.596 110.370 108.800 -0.044 0.000 2.471 40 G HA2 0.407 4.366 3.960 -0.002 0.000 0.219 40 G HA3 0.407 4.366 3.960 -0.002 0.000 0.219 40 G C 0.447 175.470 174.900 0.206 0.000 1.125 40 G CA 0.522 45.685 45.100 0.106 0.000 0.775 40 G HN 1.398 nan 8.290 nan 0.000 0.548 41 A N -1.267 121.621 122.820 0.113 0.000 2.506 41 A HA 0.758 5.076 4.320 -0.002 0.000 0.305 41 A C -1.561 176.065 177.584 0.069 0.000 1.166 41 A CA -0.353 51.820 52.037 0.227 0.000 0.638 41 A CB 0.588 19.956 19.000 0.613 0.000 1.336 41 A HN 0.970 nan 8.150 nan 0.000 0.493 42 L N -2.256 119.067 121.223 0.166 0.000 2.518 42 L HA 0.954 5.293 4.340 -0.002 0.000 0.257 42 L C -1.485 175.496 176.870 0.186 0.000 0.980 42 L CA -1.026 53.861 54.840 0.078 0.000 0.837 42 L CB 1.694 43.770 42.059 0.028 0.000 1.410 42 L HN 1.112 nan 8.230 nan 0.000 0.410 43 V N 1.431 121.410 119.914 0.107 0.000 2.638 43 V HA 0.662 4.781 4.120 -0.002 0.000 0.306 43 V C 0.204 176.322 176.094 0.039 0.000 1.052 43 V CA 0.331 62.716 62.300 0.142 0.000 0.885 43 V CB 2.274 34.149 31.823 0.088 0.000 0.999 43 V HN 1.156 nan 8.190 nan 0.000 0.424 44 S N 5.119 120.828 115.700 0.015 0.000 2.600 44 S HA 0.430 4.899 4.470 -0.002 0.000 0.265 44 S C 0.016 174.500 174.600 -0.192 0.000 1.325 44 S CA -0.397 57.746 58.200 -0.096 0.000 1.002 44 S CB 0.803 63.936 63.200 -0.110 0.000 0.921 44 S HN 0.982 nan 8.310 nan 0.000 0.554 45 K N 1.248 121.463 120.400 -0.308 0.000 2.489 45 K HA 0.120 4.439 4.320 -0.002 0.000 0.278 45 K C -0.219 176.157 176.600 -0.374 0.000 1.000 45 K CA 0.440 56.557 56.287 -0.284 0.000 1.012 45 K CB -0.119 32.257 32.500 -0.208 0.000 0.903 45 K HN 0.567 nan 8.250 nan 0.000 0.485 46 S N 3.402 118.994 115.700 -0.179 0.000 2.515 46 S HA 0.062 4.531 4.470 -0.002 0.000 0.285 46 S C 0.086 174.606 174.600 -0.133 0.000 1.265 46 S CA -0.279 57.844 58.200 -0.129 0.000 1.079 46 S CB -0.990 62.173 63.200 -0.061 0.000 0.877 46 S HN 0.717 nan 8.310 nan 0.000 0.493 47 C N 3.150 122.384 119.300 -0.110 0.000 2.505 47 C HA 0.982 5.441 4.460 -0.002 0.000 0.358 47 C C 0.461 175.506 174.990 0.092 0.000 1.226 47 C CA -0.763 58.281 59.018 0.043 0.000 1.900 47 C CB 0.817 28.678 27.740 0.201 0.000 2.306 47 C HN 0.781 nan 8.230 nan 0.000 0.512 48 T N -2.046 112.598 114.554 0.150 0.000 2.888 48 T HA 0.437 4.786 4.350 -0.002 0.000 0.288 48 T C 0.902 175.686 174.700 0.139 0.000 1.063 48 T CA 0.320 62.472 62.100 0.088 0.000 1.010 48 T CB 1.144 70.050 68.868 0.064 0.000 1.214 48 T HN 1.222 nan 8.240 nan 0.000 0.533 49 S N 0.452 116.190 115.700 0.063 0.000 2.380 49 S HA -0.066 4.402 4.470 -0.002 0.000 0.229 49 S C 0.988 175.684 174.600 0.159 0.000 1.050 49 S CA 1.463 59.717 58.200 0.090 0.000 1.100 49 S CB -1.149 62.068 63.200 0.028 0.000 0.984 49 S HN 1.233 nan 8.310 nan 0.000 0.434 50 A N 0.737 123.627 122.820 0.116 0.000 2.313 50 A HA 0.795 5.114 4.320 -0.002 0.000 0.323 50 A C -2.814 174.839 177.584 0.115 0.000 1.133 50 A CA -2.047 50.055 52.037 0.109 0.000 0.847 50 A CB 0.423 19.465 19.000 0.070 0.000 1.308 50 A HN 0.364 nan 8.150 nan 0.000 0.475 51 P HA 0.273 nan 4.420 nan 0.000 0.268 51 P C -0.775 176.569 177.300 0.074 0.000 1.208 51 P CA 0.258 63.411 63.100 0.087 0.000 0.777 51 P CB 0.390 32.116 31.700 0.044 0.000 0.875 52 R N 1.716 122.263 120.500 0.078 0.000 2.575 52 R HA 0.218 4.557 4.340 -0.002 0.000 0.293 52 R C -0.029 176.300 176.300 0.049 0.000 0.983 52 R CA -0.585 55.551 56.100 0.060 0.000 0.887 52 R CB 1.492 31.831 30.300 0.065 0.000 1.184 52 R HN 0.361 nan 8.270 nan 0.000 0.445 53 D N 1.495 121.916 120.400 0.035 0.000 2.347 53 D HA 0.072 4.711 4.640 -0.002 0.000 0.215 53 D C 1.069 177.388 176.300 0.031 0.000 0.976 53 D CA 1.117 55.133 54.000 0.027 0.000 0.884 53 D CB 0.297 41.109 40.800 0.020 0.000 0.915 53 D HN 0.851 nan 8.370 nan 0.000 0.526 54 G N 0.659 109.481 108.800 0.036 0.000 2.741 54 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.222 54 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.222 54 G C -0.148 174.772 174.900 0.034 0.000 1.364 54 G CA -0.665 44.457 45.100 0.037 0.000 0.866 54 G HN 0.158 nan 8.290 nan 0.000 0.555 55 N N 1.833 120.556 118.700 0.037 0.000 2.445 55 N HA 0.515 5.254 4.740 -0.002 0.000 0.264 55 N C -2.095 173.436 175.510 0.036 0.000 1.227 55 N CA -0.782 52.290 53.050 0.036 0.000 0.963 55 N CB 0.511 39.022 38.487 0.041 0.000 1.188 55 N HN 0.530 nan 8.380 nan 0.000 0.491 56 P HA 0.094 nan 4.420 nan 0.000 0.271 56 P C -0.495 176.828 177.300 0.037 0.000 1.216 56 P CA 0.191 63.309 63.100 0.031 0.000 0.771 56 P CB 0.837 32.553 31.700 0.026 0.000 0.864 57 E N 3.683 123.905 120.200 0.037 0.000 2.349 57 E HA 0.241 4.589 4.350 -0.002 0.000 0.262 57 E C -1.755 174.868 176.600 0.037 0.000 1.088 57 E CA -1.821 54.605 56.400 0.043 0.000 0.899 57 E CB 0.035 29.761 29.700 0.043 0.000 1.044 57 E HN 0.452 nan 8.360 nan 0.000 0.420 58 P HA 0.014 nan 4.420 nan 0.000 0.271 58 P C -0.563 176.772 177.300 0.058 0.000 1.220 58 P CA 0.217 63.348 63.100 0.051 0.000 0.768 58 P CB 0.617 32.342 31.700 0.041 0.000 0.848 59 R N 2.171 122.723 120.500 0.086 0.000 2.509 59 R HA 0.226 4.565 4.340 -0.002 0.000 0.297 59 R C -0.568 175.823 176.300 0.150 0.000 0.951 59 R CA -0.398 55.759 56.100 0.096 0.000 1.103 59 R CB 0.244 30.597 30.300 0.089 0.000 1.283 59 R HN 0.416 nan 8.270 nan 0.000 0.534 60 Y N 1.020 121.334 120.300 0.024 0.000 2.421 60 Y HA 0.598 5.146 4.550 -0.002 0.000 0.339 60 Y C -1.570 174.347 175.900 0.028 0.000 0.996 60 Y CA -1.495 56.622 58.100 0.027 0.000 1.046 60 Y CB 2.350 40.825 38.460 0.025 0.000 1.226 60 Y HN 0.001 nan 8.280 nan 0.000 0.445 61 M N 5.742 124.885 119.600 -0.762 0.000 2.165 61 M HA 0.714 5.192 4.480 -0.002 0.000 0.283 61 M C -1.518 174.410 176.300 -0.620 0.000 0.978 61 M CA -0.680 54.338 55.300 -0.469 0.000 0.948 61 M CB 1.573 34.048 32.600 -0.208 0.000 1.599 61 M HN 0.727 nan 8.290 nan 0.000 0.450 62 A N 4.631 127.259 122.820 -0.321 0.000 2.354 62 A HA 0.660 4.979 4.320 -0.002 0.000 0.281 62 A C -0.400 177.152 177.584 -0.052 0.000 1.174 62 A CA -0.349 51.623 52.037 -0.108 0.000 0.828 62 A CB -0.187 18.884 19.000 0.117 0.000 1.099 62 A HN 1.157 nan 8.150 nan 0.000 0.516 63 V N 0.651 120.549 119.914 -0.027 0.000 3.113 63 V HA 0.605 4.724 4.120 -0.002 0.000 0.316 63 V C -2.221 173.851 176.094 -0.036 0.000 1.125 63 V CA -2.006 60.289 62.300 -0.008 0.000 1.026 63 V CB 1.181 33.031 31.823 0.045 0.000 1.080 63 V HN 0.527 nan 8.190 nan 0.000 0.444 64 P HA -0.088 nan 4.420 nan 0.000 0.217 64 P C 1.109 178.277 177.300 -0.220 0.000 1.151 64 P CA 1.232 64.266 63.100 -0.110 0.000 0.849 64 P CB 0.056 31.701 31.700 -0.091 0.000 0.787 65 L N -2.991 118.007 121.223 -0.375 0.000 2.607 65 L HA 0.377 4.716 4.340 -0.002 0.000 0.228 65 L C 1.470 177.962 176.870 -0.630 0.000 1.123 65 L CA 0.833 55.247 54.840 -0.711 0.000 0.890 65 L CB -0.754 40.488 42.059 -1.361 0.000 1.103 65 L HN 0.105 nan 8.230 nan 0.000 0.468 66 G N -0.662 108.008 108.800 -0.218 0.000 2.061 66 G HA2 0.076 4.035 3.960 -0.002 0.000 0.059 66 G HA3 0.076 4.035 3.960 -0.002 0.000 0.059 66 G C -0.805 174.176 174.900 0.136 0.000 1.013 66 G CA 0.152 45.305 45.100 0.088 0.000 1.185 66 G HN 0.311 nan 8.290 nan 0.000 0.410 67 S N -0.745 115.073 115.700 0.197 0.000 2.543 67 S HA 0.695 5.164 4.470 -0.002 0.000 0.273 67 S C -1.103 173.503 174.600 0.009 0.000 1.152 67 S CA -0.149 58.060 58.200 0.015 0.000 0.910 67 S CB 1.798 65.019 63.200 0.034 0.000 1.105 67 S HN 1.602 nan 8.310 nan 0.000 0.465 68 I N 2.769 123.259 120.570 -0.134 0.000 2.460 68 I HA 0.744 4.913 4.170 -0.002 0.000 0.298 68 I C -1.175 174.856 176.117 -0.144 0.000 0.989 68 I CA -0.515 60.720 61.300 -0.109 0.000 1.173 68 I CB 1.538 39.471 38.000 -0.113 0.000 1.338 68 I HN 1.031 nan 8.210 nan 0.000 0.456 69 N N 3.391 122.084 118.700 -0.012 0.000 2.367 69 N HA 0.334 5.073 4.740 -0.002 0.000 0.278 69 N C -1.687 173.874 175.510 0.083 0.000 1.117 69 N CA -0.606 52.493 53.050 0.082 0.000 0.867 69 N CB 2.202 40.833 38.487 0.240 0.000 1.649 69 N HN 0.295 nan 8.380 nan 0.000 0.479 70 S N 2.472 118.228 115.700 0.092 0.000 2.472 70 S HA 0.216 4.685 4.470 -0.002 0.000 0.191 70 S C 0.719 175.365 174.600 0.077 0.000 1.244 70 S CA -0.588 57.658 58.200 0.077 0.000 1.227 70 S CB -0.331 62.912 63.200 0.072 0.000 1.381 70 S HN 0.582 nan 8.310 nan 0.000 0.394 71 M N 1.159 120.811 119.600 0.087 0.000 2.082 71 M HA 0.062 4.541 4.480 -0.002 0.000 0.258 71 M C 1.792 178.124 176.300 0.053 0.000 1.069 71 M CA 1.870 57.214 55.300 0.073 0.000 1.102 71 M CB -1.797 30.842 32.600 0.064 0.000 1.336 71 M HN 0.859 nan 8.290 nan 0.000 0.404 72 G N 0.665 109.491 108.800 0.045 0.000 2.248 72 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.252 72 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.252 72 G C 0.264 175.183 174.900 0.033 0.000 1.085 72 G CA 0.119 45.240 45.100 0.035 0.000 0.845 72 G HN 0.537 nan 8.290 nan 0.000 0.494 73 L N -1.990 119.251 121.223 0.029 0.000 3.660 73 L HA -0.129 4.210 4.340 -0.002 0.000 0.440 73 L C -1.335 175.563 176.870 0.047 0.000 1.262 73 L CA 0.627 55.484 54.840 0.029 0.000 0.837 73 L CB -1.182 40.892 42.059 0.024 0.000 1.689 73 L HN 0.445 nan 8.230 nan 0.000 0.890 74 P HA 0.108 nan 4.420 nan 0.000 0.271 74 P C -0.586 176.770 177.300 0.094 0.000 1.233 74 P CA 0.355 63.491 63.100 0.060 0.000 0.764 74 P CB 0.898 32.625 31.700 0.045 0.000 0.825 75 N N 3.180 121.965 118.700 0.141 0.000 2.591 75 N HA 0.146 4.884 4.740 -0.002 0.000 0.263 75 N C 0.142 175.809 175.510 0.262 0.000 1.308 75 N CA -0.842 52.379 53.050 0.284 0.000 0.837 75 N CB 0.928 39.618 38.487 0.338 0.000 1.548 75 N HN 0.090 nan 8.380 nan 0.000 0.493 76 L N 0.193 121.582 121.223 0.277 0.000 2.650 76 L HA 0.245 4.584 4.340 -0.002 0.000 0.235 76 L C 0.981 177.872 176.870 0.034 0.000 1.149 76 L CA 0.600 55.415 54.840 -0.042 0.000 0.887 76 L CB -1.207 40.574 42.059 -0.464 0.000 1.021 76 L HN 0.980 nan 8.230 nan 0.000 0.441 77 G N -0.833 108.133 108.800 0.277 0.000 2.785 77 G HA2 -0.289 3.669 3.960 -0.002 0.000 0.686 77 G HA3 -0.289 3.669 3.960 -0.002 0.000 0.686 77 G C -0.025 175.109 174.900 0.390 0.000 1.155 77 G CA -0.269 45.004 45.100 0.288 0.000 0.760 77 G HN 0.019 nan 8.290 nan 0.000 0.624 78 F N 1.709 121.823 119.950 0.273 0.000 2.085 78 F HA -0.178 4.348 4.527 -0.002 0.000 0.299 78 F C 2.225 178.130 175.800 0.176 0.000 1.096 78 F CA 2.883 61.038 58.000 0.257 0.000 1.227 78 F CB -0.347 38.735 39.000 0.136 0.000 0.983 78 F HN 0.623 nan 8.300 nan 0.000 0.482 79 D N -0.259 120.160 120.400 0.032 0.000 2.154 79 D HA -0.300 4.339 4.640 -0.002 0.000 0.190 79 D C 2.051 178.265 176.300 -0.143 0.000 1.003 79 D CA 2.102 56.041 54.000 -0.102 0.000 0.849 79 D CB -0.845 39.975 40.800 0.033 0.000 0.942 79 D HN 0.394 nan 8.370 nan 0.000 0.446 80 F N 0.126 119.938 119.950 -0.230 0.000 2.075 80 F HA -0.236 4.290 4.527 -0.002 0.000 0.297 80 F C 1.990 177.621 175.800 -0.281 0.000 1.113 80 F CA 1.326 59.142 58.000 -0.306 0.000 1.218 80 F CB -0.787 37.921 39.000 -0.488 0.000 0.984 80 F HN 0.008 nan 8.300 nan 0.000 0.472 81 Y N -0.021 120.053 120.300 -0.377 0.000 2.181 81 Y HA -0.165 4.383 4.550 -0.002 0.000 0.288 81 Y C 2.314 178.018 175.900 -0.327 0.000 1.146 81 Y CA 1.434 59.288 58.100 -0.410 0.000 1.164 81 Y CB -1.263 37.139 38.460 -0.097 0.000 0.982 81 Y HN 0.218 nan 8.280 nan 0.000 0.515 82 L N 1.048 122.064 121.223 -0.346 0.000 2.046 82 L HA -0.178 4.160 4.340 -0.002 0.000 0.208 82 L C 2.376 179.103 176.870 -0.238 0.000 1.077 82 L CA 2.010 56.602 54.840 -0.413 0.000 0.747 82 L CB -0.687 40.828 42.059 -0.907 0.000 0.896 82 L HN 0.221 nan 8.230 nan 0.000 0.432 83 K N -1.849 118.399 120.400 -0.252 0.000 2.148 83 K HA -0.275 4.044 4.320 -0.002 0.000 0.204 83 K C 2.221 178.725 176.600 -0.160 0.000 1.050 83 K CA 1.735 57.924 56.287 -0.162 0.000 0.942 83 K CB -0.626 31.809 32.500 -0.110 0.000 0.724 83 K HN 0.427 nan 8.250 nan 0.000 0.446 84 Y N 0.822 120.886 120.300 -0.392 0.000 2.163 84 Y HA -0.064 4.485 4.550 -0.002 0.000 0.288 84 Y C 2.160 177.987 175.900 -0.121 0.000 1.136 84 Y CA 1.603 59.507 58.100 -0.327 0.000 1.147 84 Y CB -0.574 37.562 38.460 -0.541 0.000 0.987 84 Y HN 0.161 nan 8.280 nan 0.000 0.509 85 A N -0.376 122.376 122.820 -0.113 0.000 1.933 85 A HA -0.172 4.147 4.320 -0.002 0.000 0.218 85 A C 2.416 180.052 177.584 0.086 0.000 1.175 85 A CA 2.203 54.230 52.037 -0.017 0.000 0.628 85 A CB -1.224 17.837 19.000 0.102 0.000 0.814 85 A HN 0.596 nan 8.150 nan 0.000 0.444 86 S N -1.600 114.098 115.700 -0.002 0.000 2.425 86 S HA -0.020 4.449 4.470 -0.002 0.000 0.225 86 S C 1.201 175.800 174.600 -0.002 0.000 1.024 86 S CA 1.108 59.315 58.200 0.013 0.000 0.951 86 S CB -0.018 63.168 63.200 -0.024 0.000 0.796 86 S HN 0.536 nan 8.310 nan 0.000 0.498 87 D N 0.364 120.729 120.400 -0.057 0.000 2.434 87 D HA 0.298 4.937 4.640 -0.002 0.000 0.288 87 D C 1.852 178.093 176.300 -0.099 0.000 1.083 87 D CA 0.264 54.232 54.000 -0.054 0.000 0.903 87 D CB 0.248 41.025 40.800 -0.038 0.000 1.476 87 D HN 0.301 nan 8.370 nan 0.000 0.502 88 L N 0.483 121.587 121.223 -0.199 0.000 2.202 88 L HA 0.068 4.407 4.340 -0.002 0.000 0.205 88 L C 1.136 177.757 176.870 -0.416 0.000 1.083 88 L CA 0.355 55.058 54.840 -0.228 0.000 0.790 88 L CB -0.549 41.477 42.059 -0.055 0.000 0.942 88 L HN 0.007 nan 8.230 nan 0.000 0.452 89 H N 1.651 120.148 119.070 -0.956 0.000 2.886 89 H HA 0.006 4.561 4.556 -0.002 0.000 0.329 89 H C -0.325 174.703 175.328 -0.500 0.000 1.044 89 H CA -0.128 55.370 56.048 -0.917 0.000 1.456 89 H CB 0.291 29.302 29.762 -1.251 0.000 1.464 89 H HN -0.024 nan 8.280 nan 0.000 0.573 90 D N 4.770 124.608 120.400 -0.937 0.000 2.479 90 D HA -0.039 4.599 4.640 -0.002 0.000 0.218 90 D C 0.066 175.900 176.300 -0.776 0.000 1.131 90 D CA -0.222 53.432 54.000 -0.576 0.000 0.916 90 D CB -0.147 40.450 40.800 -0.340 0.000 1.022 90 D HN 0.623 nan 8.370 nan 0.000 0.515 91 Y N 1.257 121.307 120.300 -0.417 0.000 2.639 91 Y HA -0.165 4.384 4.550 -0.002 0.000 0.297 91 Y C 2.630 178.446 175.900 -0.140 0.000 1.151 91 Y CA 0.811 58.796 58.100 -0.193 0.000 1.335 91 Y CB -0.099 38.341 38.460 -0.033 0.000 0.994 91 Y HN 0.388 nan 8.280 nan 0.000 0.548 92 S N -0.698 114.981 115.700 -0.035 0.000 2.453 92 S HA -0.104 4.365 4.470 -0.002 0.000 0.231 92 S C 1.913 176.480 174.600 -0.055 0.000 1.005 92 S CA 0.456 58.635 58.200 -0.035 0.000 0.949 92 S CB 0.040 63.215 63.200 -0.041 0.000 0.774 92 S HN 0.180 nan 8.310 nan 0.000 0.510 93 K N 1.893 122.227 120.400 -0.109 0.000 2.007 93 K HA 0.137 4.456 4.320 -0.002 0.000 0.206 93 K C 0.772 177.355 176.600 -0.029 0.000 1.047 93 K CA 1.289 57.528 56.287 -0.081 0.000 0.937 93 K CB -0.262 32.165 32.500 -0.123 0.000 0.718 93 K HN 0.821 nan 8.250 nan 0.000 0.438 94 K N -0.823 119.576 120.400 -0.002 0.000 2.660 94 K HA 0.313 4.632 4.320 -0.002 0.000 0.285 94 K C -3.286 173.406 176.600 0.154 0.000 0.997 94 K CA -1.527 54.793 56.287 0.056 0.000 0.861 94 K CB 1.296 33.843 32.500 0.079 0.000 1.469 94 K HN -0.307 nan 8.250 nan 0.000 0.395 95 P HA 0.085 nan 4.420 nan 0.000 0.268 95 P C -1.125 176.186 177.300 0.019 0.000 1.205 95 P CA -0.464 62.645 63.100 0.015 0.000 0.771 95 P CB 0.408 31.891 31.700 -0.361 0.000 0.858 96 L N 4.586 125.750 121.223 -0.098 0.000 2.307 96 L HA 0.576 4.915 4.340 -0.002 0.000 0.284 96 L C -1.426 175.332 176.870 -0.187 0.000 1.023 96 L CA -0.333 54.367 54.840 -0.233 0.000 0.810 96 L CB 0.287 41.952 42.059 -0.658 0.000 1.231 96 L HN 0.131 nan 8.230 nan 0.000 0.423 97 F N 5.449 125.422 119.950 0.038 0.000 2.427 97 F HA 0.502 5.028 4.527 -0.002 0.000 0.346 97 F C -0.213 175.637 175.800 0.083 0.000 1.120 97 F CA -0.436 57.631 58.000 0.111 0.000 1.033 97 F CB 1.659 40.737 39.000 0.131 0.000 1.126 97 F HN 0.352 nan 8.300 nan 0.000 0.462 98 L N 3.620 124.995 121.223 0.253 0.000 2.295 98 L HA 0.462 4.800 4.340 -0.002 0.000 0.281 98 L C -0.044 176.915 176.870 0.149 0.000 1.018 98 L CA -0.268 54.673 54.840 0.169 0.000 0.841 98 L CB 0.883 43.046 42.059 0.173 0.000 1.218 98 L HN 0.624 nan 8.230 nan 0.000 0.424 99 S N 5.635 121.382 115.700 0.078 0.000 2.545 99 S HA 0.551 5.020 4.470 -0.002 0.000 0.275 99 S C -0.291 174.304 174.600 -0.008 0.000 1.299 99 S CA -0.469 57.756 58.200 0.042 0.000 1.048 99 S CB 0.404 63.608 63.200 0.007 0.000 0.938 99 S HN 0.567 nan 8.310 nan 0.000 0.496 100 I N 3.325 123.884 120.570 -0.018 0.000 2.646 100 I HA 0.422 4.591 4.170 -0.002 0.000 0.299 100 I C 0.039 176.124 176.117 -0.054 0.000 1.036 100 I CA -0.554 60.718 61.300 -0.046 0.000 1.074 100 I CB 2.257 40.185 38.000 -0.119 0.000 1.258 100 I HN 0.648 nan 8.210 nan 0.000 0.430 101 S N 3.397 119.070 115.700 -0.045 0.000 2.593 101 S HA 0.326 4.795 4.470 -0.002 0.000 0.178 101 S C -0.003 174.591 174.600 -0.011 0.000 1.114 101 S CA -0.479 57.705 58.200 -0.027 0.000 1.199 101 S CB 0.014 63.199 63.200 -0.026 0.000 1.564 101 S HN 0.877 nan 8.310 nan 0.000 0.407 102 G N 1.137 109.919 108.800 -0.030 0.000 2.474 102 G HA2 0.268 4.227 3.960 -0.002 0.000 0.233 102 G HA3 0.268 4.227 3.960 -0.002 0.000 0.233 102 G C 0.699 175.616 174.900 0.028 0.000 1.278 102 G CA -0.366 44.718 45.100 -0.028 0.000 0.861 102 G HN 0.645 nan 8.290 nan 0.000 0.567 103 L N 1.002 122.238 121.223 0.021 0.000 2.612 103 L HA 0.190 4.529 4.340 -0.002 0.000 0.230 103 L C 1.109 178.018 176.870 0.064 0.000 1.140 103 L CA 0.294 55.159 54.840 0.042 0.000 0.896 103 L CB -0.869 41.204 42.059 0.024 0.000 1.065 103 L HN 0.598 nan 8.230 nan 0.000 0.447 104 S N -3.062 112.661 115.700 0.038 0.000 2.550 104 S HA 0.212 4.681 4.470 -0.002 0.000 0.270 104 S C 0.204 174.692 174.600 -0.187 0.000 1.145 104 S CA -0.568 57.627 58.200 -0.007 0.000 0.852 104 S CB 2.213 65.388 63.200 -0.042 0.000 1.119 104 S HN -0.209 nan 8.310 nan 0.000 0.465 105 V N 1.652 121.296 119.914 -0.451 0.000 2.407 105 V HA -0.145 3.974 4.120 -0.002 0.000 0.248 105 V C 2.578 178.421 176.094 -0.418 0.000 1.055 105 V CA 2.657 64.458 62.300 -0.833 0.000 1.049 105 V CB -0.925 30.370 31.823 -0.880 0.000 0.662 105 V HN 0.990 nan 8.190 nan 0.000 0.455 106 E N -0.483 119.563 120.200 -0.256 0.000 2.208 106 E HA -0.275 4.074 4.350 -0.002 0.000 0.193 106 E C 2.000 178.503 176.600 -0.161 0.000 0.988 106 E CA 1.526 57.820 56.400 -0.178 0.000 0.828 106 E CB -0.445 29.184 29.700 -0.118 0.000 0.763 106 E HN 0.802 nan 8.360 nan 0.000 0.478 107 E N 0.819 120.927 120.200 -0.154 0.000 2.107 107 E HA -0.115 4.233 4.350 -0.002 0.000 0.191 107 E C 1.796 178.279 176.600 -0.195 0.000 0.982 107 E CA 0.556 56.874 56.400 -0.137 0.000 0.809 107 E CB 0.102 29.747 29.700 -0.092 0.000 0.756 107 E HN 0.231 nan 8.360 nan 0.000 0.459 108 N N 0.296 118.866 118.700 -0.217 0.000 2.142 108 N HA -0.126 4.613 4.740 -0.002 0.000 0.186 108 N C 1.984 177.322 175.510 -0.287 0.000 1.023 108 N CA 0.898 53.794 53.050 -0.256 0.000 0.852 108 N CB -0.136 38.213 38.487 -0.230 0.000 0.998 108 N HN 0.046 nan 8.380 nan 0.000 0.424 109 V N 1.952 121.714 119.914 -0.254 0.000 2.343 109 V HA -0.209 3.909 4.120 -0.002 0.000 0.247 109 V C 2.483 178.473 176.094 -0.173 0.000 1.051 109 V CA 1.817 63.994 62.300 -0.205 0.000 1.036 109 V CB -0.902 30.819 31.823 -0.169 0.000 0.654 109 V HN 0.278 nan 8.190 nan 0.000 0.451 110 A N -0.829 121.888 122.820 -0.171 0.000 1.940 110 A HA -0.246 4.072 4.320 -0.002 0.000 0.219 110 A C 2.241 179.701 177.584 -0.206 0.000 1.176 110 A CA 2.295 54.247 52.037 -0.141 0.000 0.631 110 A CB -0.433 18.497 19.000 -0.117 0.000 0.814 110 A HN 0.507 nan 8.150 nan 0.000 0.446 111 M N -0.390 118.980 119.600 -0.383 0.000 2.123 111 M HA -0.105 4.374 4.480 -0.002 0.000 0.263 111 M C 2.252 178.259 176.300 -0.489 0.000 1.069 111 M CA 1.744 56.574 55.300 -0.784 0.000 1.133 111 M CB -0.455 31.454 32.600 -1.151 0.000 1.356 111 M HN 0.443 nan 8.290 nan 0.000 0.415 112 V N -1.412 118.297 119.914 -0.343 0.000 2.594 112 V HA -0.204 3.914 4.120 -0.002 0.000 0.253 112 V C 2.018 178.164 176.094 0.087 0.000 1.069 112 V CA 1.580 63.758 62.300 -0.204 0.000 1.082 112 V CB -0.992 30.592 31.823 -0.399 0.000 0.680 112 V HN 0.399 nan 8.190 nan 0.000 0.469 113 R N 0.274 120.786 120.500 0.021 0.000 2.096 113 R HA -0.024 4.315 4.340 -0.002 0.000 0.235 113 R C 2.649 179.021 176.300 0.120 0.000 1.127 113 R CA 1.953 58.095 56.100 0.071 0.000 0.968 113 R CB -0.304 30.008 30.300 0.020 0.000 0.861 113 R HN 0.520 nan 8.270 nan 0.000 0.440 114 R N -0.026 120.563 120.500 0.147 0.000 2.119 114 R HA -0.056 4.283 4.340 -0.002 0.000 0.222 114 R C 2.142 178.630 176.300 0.313 0.000 1.088 114 R CA 0.655 56.901 56.100 0.244 0.000 0.984 114 R CB -0.233 30.306 30.300 0.399 0.000 0.884 114 R HN 0.099 nan 8.270 nan 0.000 0.447 115 L N 0.864 122.328 121.223 0.402 0.000 2.109 115 L HA 0.037 4.376 4.340 -0.002 0.000 0.207 115 L C 2.182 179.272 176.870 0.367 0.000 1.086 115 L CA 1.561 56.654 54.840 0.420 0.000 0.760 115 L CB -0.657 41.648 42.059 0.410 0.000 0.910 115 L HN 0.109 nan 8.230 nan 0.000 0.437 116 A N 1.264 124.316 122.820 0.386 0.000 1.882 116 A HA -0.244 4.075 4.320 -0.002 0.000 0.220 116 A C 0.094 177.702 177.584 0.040 0.000 1.253 116 A CA 2.664 54.777 52.037 0.127 0.000 0.664 116 A CB -2.506 16.520 19.000 0.042 0.000 0.838 116 A HN 0.513 nan 8.150 nan 0.000 0.460 117 P HA -0.112 nan 4.420 nan 0.000 0.217 117 P C 1.553 178.865 177.300 0.021 0.000 1.148 117 P CA 1.778 64.891 63.100 0.022 0.000 0.828 117 P CB -0.261 31.457 31.700 0.031 0.000 0.783 118 V N 0.715 120.664 119.914 0.058 0.000 2.346 118 V HA -0.136 3.983 4.120 -0.002 0.000 0.244 118 V C 2.896 179.011 176.094 0.036 0.000 1.037 118 V CA 2.024 64.351 62.300 0.044 0.000 1.029 118 V CB -1.655 30.210 31.823 0.070 0.000 0.663 118 V HN 0.093 nan 8.190 nan 0.000 0.454 119 A N -0.336 122.539 122.820 0.091 0.000 1.902 119 A HA -0.297 4.022 4.320 -0.002 0.000 0.217 119 A C 2.173 179.756 177.584 -0.001 0.000 1.181 119 A CA 2.201 54.289 52.037 0.085 0.000 0.623 119 A CB -0.578 18.534 19.000 0.187 0.000 0.818 119 A HN 0.526 nan 8.150 nan 0.000 0.443 120 Q N -0.053 119.727 119.800 -0.033 0.000 2.045 120 Q HA -0.221 4.118 4.340 -0.002 0.000 0.206 120 Q C 2.004 177.967 176.000 -0.061 0.000 0.991 120 Q CA 2.520 58.289 55.803 -0.057 0.000 0.851 120 Q CB -0.336 28.366 28.738 -0.060 0.000 0.911 120 Q HN 0.754 nan 8.270 nan 0.000 0.418 121 E N -1.232 118.931 120.200 -0.061 0.000 2.051 121 E HA -0.132 4.216 4.350 -0.002 0.000 0.189 121 E C 1.666 178.178 176.600 -0.147 0.000 0.979 121 E CA 0.801 57.150 56.400 -0.084 0.000 0.803 121 E CB 0.156 29.818 29.700 -0.064 0.000 0.761 121 E HN 0.073 nan 8.360 nan 0.000 0.451 122 K N -0.997 119.293 120.400 -0.182 0.000 2.137 122 K HA 0.039 4.358 4.320 -0.002 0.000 0.202 122 K C 1.435 177.731 176.600 -0.506 0.000 1.052 122 K CA 1.068 57.109 56.287 -0.410 0.000 0.961 122 K CB 0.366 32.630 32.500 -0.394 0.000 0.741 122 K HN 0.340 nan 8.250 nan 0.000 0.452 123 G N 0.760 109.445 108.800 -0.193 0.000 2.179 123 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.220 123 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.220 123 G C 0.166 175.142 174.900 0.126 0.000 0.990 123 G CA 0.216 45.321 45.100 0.007 0.000 0.646 123 G HN 0.218 nan 8.290 nan 0.000 0.517 124 V N 1.888 121.856 119.914 0.089 0.000 2.694 124 V HA 0.434 4.552 4.120 -0.002 0.000 0.306 124 V C 0.755 176.908 176.094 0.098 0.000 1.054 124 V CA 0.301 62.714 62.300 0.189 0.000 1.161 124 V CB 0.679 32.651 31.823 0.249 0.000 0.916 124 V HN 0.357 nan 8.190 nan 0.000 0.490 125 L N 7.021 128.211 121.223 -0.055 0.000 2.295 125 L HA 0.451 4.790 4.340 -0.002 0.000 0.285 125 L C -0.260 176.769 176.870 0.265 0.000 1.035 125 L CA -0.735 54.124 54.840 0.032 0.000 0.806 125 L CB 1.529 43.375 42.059 -0.355 0.000 1.214 125 L HN 0.637 nan 8.230 nan 0.000 0.426 126 L N 3.666 125.104 121.223 0.358 0.000 2.305 126 L HA 0.305 4.644 4.340 -0.002 0.000 0.281 126 L C -0.112 176.960 176.870 0.336 0.000 1.085 126 L CA 0.363 55.347 54.840 0.240 0.000 0.813 126 L CB 0.968 42.958 42.059 -0.115 0.000 1.157 126 L HN 0.616 nan 8.230 nan 0.000 0.436 127 E N 4.773 125.148 120.200 0.291 0.000 2.149 127 E HA 0.243 4.591 4.350 -0.002 0.000 0.255 127 E C -1.386 175.264 176.600 0.083 0.000 0.888 127 E CA -0.928 55.630 56.400 0.264 0.000 0.742 127 E CB 1.083 31.009 29.700 0.376 0.000 1.164 127 E HN 0.669 nan 8.360 nan 0.000 0.422 128 L N 5.294 126.540 121.223 0.039 0.000 2.385 128 L HA 0.217 4.556 4.340 -0.002 0.000 0.281 128 L C -0.463 176.393 176.870 -0.023 0.000 1.106 128 L CA 0.029 54.855 54.840 -0.023 0.000 0.856 128 L CB 0.320 42.380 42.059 0.002 0.000 1.186 128 L HN 0.415 nan 8.230 nan 0.000 0.453 129 N N 5.471 124.149 118.700 -0.037 0.000 2.439 129 N HA 0.143 4.882 4.740 -0.002 0.000 0.243 129 N C -0.207 175.246 175.510 -0.095 0.000 1.088 129 N CA 0.064 53.080 53.050 -0.057 0.000 0.940 129 N CB 0.209 38.667 38.487 -0.048 0.000 1.180 129 N HN 0.744 nan 8.380 nan 0.000 0.505 130 L N 2.001 123.142 121.223 -0.136 0.000 2.928 130 L HA 0.198 4.537 4.340 -0.002 0.000 0.246 130 L C 0.593 177.308 176.870 -0.258 0.000 1.239 130 L CA -0.081 54.626 54.840 -0.223 0.000 1.035 130 L CB -0.053 41.871 42.059 -0.224 0.000 1.360 130 L HN 0.533 nan 8.230 nan 0.000 0.529 131 S N -2.839 112.729 115.700 -0.221 0.000 3.031 131 S HA 0.063 4.532 4.470 -0.002 0.000 0.253 131 S C 0.131 174.612 174.600 -0.197 0.000 0.996 131 S CA -0.554 57.480 58.200 -0.277 0.000 1.098 131 S CB -0.354 62.672 63.200 -0.290 0.000 1.042 131 S HN 0.269 nan 8.310 nan 0.000 0.593 132 C N 5.116 124.333 119.300 -0.139 0.000 2.648 132 C HA 0.454 4.913 4.460 -0.002 0.000 0.415 132 C C -1.350 173.595 174.990 -0.074 0.000 1.366 132 C CA -0.952 58.017 59.018 -0.081 0.000 1.756 132 C CB 0.538 28.245 27.740 -0.054 0.000 2.549 132 C HN 0.520 nan 8.230 nan 0.000 0.597 133 P HA 0.161 nan 4.420 nan 0.000 0.282 133 P C 0.050 177.364 177.300 0.022 0.000 1.373 133 P CA 0.420 63.516 63.100 -0.007 0.000 1.001 133 P CB 0.173 31.882 31.700 0.015 0.000 1.489 134 N N -0.292 118.418 118.700 0.017 0.000 2.187 134 N HA 0.097 4.836 4.740 -0.002 0.000 0.212 134 N C -0.005 175.519 175.510 0.023 0.000 1.152 134 N CA 0.063 53.132 53.050 0.031 0.000 0.872 134 N CB 1.290 39.802 38.487 0.042 0.000 1.025 134 N HN -0.003 nan 8.380 nan 0.000 0.514 135 V N 3.426 123.346 119.914 0.009 0.000 2.385 135 V HA 0.258 4.376 4.120 -0.002 0.000 0.269 135 V C -2.100 173.996 176.094 0.003 0.000 1.043 135 V CA -1.596 60.709 62.300 0.008 0.000 0.906 135 V CB 1.243 33.068 31.823 0.003 0.000 0.995 135 V HN -0.106 nan 8.190 nan 0.000 0.467 136 P HA 0.183 nan 4.420 nan 0.000 0.265 136 P C 1.065 178.360 177.300 -0.008 0.000 1.193 136 P CA 1.388 64.484 63.100 -0.006 0.000 0.765 136 P CB 0.660 32.358 31.700 -0.003 0.000 0.823 137 G N 1.955 110.745 108.800 -0.016 0.000 2.267 137 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.257 137 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.257 137 G C 0.199 175.093 174.900 -0.009 0.000 0.998 137 G CA -0.008 45.084 45.100 -0.013 0.000 0.620 137 G HN 0.517 nan 8.290 nan 0.000 0.529 138 K N 1.544 121.940 120.400 -0.008 0.000 2.404 138 K HA 0.480 4.799 4.320 -0.002 0.000 0.257 138 K C -2.644 173.944 176.600 -0.020 0.000 1.026 138 K CA -1.619 54.662 56.287 -0.010 0.000 0.951 138 K CB 2.030 34.527 32.500 -0.005 0.000 1.203 138 K HN 0.165 nan 8.250 nan 0.000 0.446 139 P HA 0.200 nan 4.420 nan 0.000 0.277 139 P C -0.866 176.402 177.300 -0.054 0.000 1.240 139 P CA -0.673 62.419 63.100 -0.014 0.000 0.798 139 P CB 0.621 32.323 31.700 0.002 0.000 0.979 140 Q N 0.498 120.260 119.800 -0.063 0.000 2.339 140 Q HA -0.047 4.292 4.340 -0.002 0.000 0.308 140 Q C 1.135 177.007 176.000 -0.214 0.000 1.097 140 Q CA 0.511 56.182 55.803 -0.220 0.000 1.007 140 Q CB -0.388 28.040 28.738 -0.517 0.000 1.051 140 Q HN 0.163 nan 8.270 nan 0.000 0.381 141 V N 2.701 122.447 119.914 -0.280 0.000 2.407 141 V HA -0.280 3.839 4.120 -0.002 0.000 0.248 141 V C 1.603 177.526 176.094 -0.286 0.000 1.055 141 V CA 2.247 64.338 62.300 -0.348 0.000 1.049 141 V CB -0.444 30.964 31.823 -0.691 0.000 0.662 141 V HN 0.950 nan 8.190 nan 0.000 0.455 142 A N -2.324 120.328 122.820 -0.281 0.000 2.235 142 A HA -0.060 4.259 4.320 -0.002 0.000 0.208 142 A C 1.726 179.262 177.584 -0.080 0.000 1.172 142 A CA 0.569 52.524 52.037 -0.136 0.000 0.786 142 A CB -0.463 18.474 19.000 -0.105 0.000 0.804 142 A HN 0.592 nan 8.150 nan 0.000 0.479 143 Y N -0.536 119.617 120.300 -0.245 0.000 2.510 143 Y HA 0.121 4.670 4.550 -0.002 0.000 0.273 143 Y C 0.527 176.108 175.900 -0.532 0.000 1.119 143 Y CA -0.463 57.421 58.100 -0.360 0.000 1.286 143 Y CB 0.363 38.678 38.460 -0.241 0.000 1.061 143 Y HN 0.306 nan 8.280 nan 0.000 0.542 144 D N 0.005 120.282 120.400 -0.204 0.000 2.493 144 D HA 0.064 4.703 4.640 -0.002 0.000 0.235 144 D C 0.716 176.966 176.300 -0.083 0.000 1.117 144 D CA -0.304 53.591 54.000 -0.175 0.000 0.930 144 D CB -0.218 40.541 40.800 -0.068 0.000 1.010 144 D HN -0.088 nan 8.370 nan 0.000 0.514 145 F N 1.400 121.393 119.950 0.071 0.000 2.111 145 F HA -0.209 4.316 4.527 -0.002 0.000 0.300 145 F C 2.231 178.082 175.800 0.084 0.000 1.088 145 F CA 1.128 59.174 58.000 0.077 0.000 1.243 145 F CB -0.249 38.787 39.000 0.061 0.000 0.996 145 F HN 0.396 nan 8.300 nan 0.000 0.483 146 E N -0.395 119.954 120.200 0.247 0.000 2.230 146 E HA 0.029 4.377 4.350 -0.002 0.000 0.192 146 E C 2.392 179.091 176.600 0.165 0.000 0.987 146 E CA 0.861 57.374 56.400 0.189 0.000 0.841 146 E CB -0.551 29.236 29.700 0.146 0.000 0.783 146 E HN 0.347 nan 8.360 nan 0.000 0.481 147 A N 1.411 124.309 122.820 0.130 0.000 1.898 147 A HA -0.114 4.205 4.320 -0.002 0.000 0.216 147 A C 2.224 179.897 177.584 0.147 0.000 1.181 147 A CA 1.518 53.635 52.037 0.133 0.000 0.620 147 A CB -0.463 18.560 19.000 0.038 0.000 0.819 147 A HN 0.270 nan 8.150 nan 0.000 0.442 148 M N -0.847 118.793 119.600 0.067 0.000 2.132 148 M HA -0.128 4.351 4.480 -0.002 0.000 0.263 148 M C 2.291 178.661 176.300 0.116 0.000 1.065 148 M CA 1.989 57.314 55.300 0.043 0.000 1.122 148 M CB -0.195 32.463 32.600 0.097 0.000 1.365 148 M HN 0.430 nan 8.290 nan 0.000 0.411 149 R N -0.504 120.112 120.500 0.194 0.000 2.091 149 R HA -0.138 4.201 4.340 -0.002 0.000 0.238 149 R C 1.745 178.158 176.300 0.189 0.000 1.136 149 R CA 2.291 58.546 56.100 0.258 0.000 0.959 149 R CB -0.448 30.036 30.300 0.306 0.000 0.856 149 R HN 0.434 nan 8.270 nan 0.000 0.437 150 T N -0.039 114.624 114.554 0.182 0.000 2.643 150 T HA -0.164 4.185 4.350 -0.002 0.000 0.264 150 T C 1.514 176.259 174.700 0.076 0.000 1.045 150 T CA 1.660 63.844 62.100 0.139 0.000 1.155 150 T CB -0.566 68.385 68.868 0.139 0.000 0.863 150 T HN 0.326 nan 8.240 nan 0.000 0.420 151 Y N 1.361 121.618 120.300 -0.072 0.000 2.102 151 Y HA -0.176 4.373 4.550 -0.002 0.000 0.280 151 Y C 2.325 178.108 175.900 -0.195 0.000 1.178 151 Y CA 1.091 59.121 58.100 -0.118 0.000 1.146 151 Y CB -0.423 37.975 38.460 -0.103 0.000 0.968 151 Y HN 0.143 nan 8.280 nan 0.000 0.504 152 L N -0.699 120.421 121.223 -0.172 0.000 2.156 152 L HA -0.219 4.119 4.340 -0.002 0.000 0.208 152 L C 2.307 178.858 176.870 -0.531 0.000 1.095 152 L CA 1.119 55.648 54.840 -0.519 0.000 0.770 152 L CB -0.609 40.710 42.059 -1.232 0.000 0.914 152 L HN 0.337 nan 8.230 nan 0.000 0.439 153 Q N -0.470 119.158 119.800 -0.287 0.000 2.046 153 Q HA -0.207 4.131 4.340 -0.002 0.000 0.200 153 Q C 2.333 178.372 176.000 0.065 0.000 0.975 153 Q CA 1.153 57.065 55.803 0.183 0.000 0.836 153 Q CB -0.067 28.840 28.738 0.282 0.000 0.896 153 Q HN 0.444 nan 8.270 nan 0.000 0.428 154 Q N 0.034 119.818 119.800 -0.027 0.000 2.084 154 Q HA -0.107 4.231 4.340 -0.002 0.000 0.202 154 Q C 2.266 178.204 176.000 -0.103 0.000 0.978 154 Q CA 1.092 56.852 55.803 -0.073 0.000 0.844 154 Q CB -0.344 28.303 28.738 -0.150 0.000 0.898 154 Q HN 0.236 nan 8.270 nan 0.000 0.426 155 V N 0.551 120.369 119.914 -0.160 0.000 2.379 155 V HA -0.197 3.922 4.120 -0.002 0.000 0.245 155 V C 2.348 178.352 176.094 -0.150 0.000 1.044 155 V CA 1.636 63.778 62.300 -0.262 0.000 1.036 155 V CB -0.548 30.993 31.823 -0.471 0.000 0.664 155 V HN 0.270 nan 8.190 nan 0.000 0.453 156 S N 0.067 115.787 115.700 0.034 0.000 2.359 156 S HA -0.236 4.233 4.470 -0.002 0.000 0.222 156 S C 1.901 176.600 174.600 0.165 0.000 1.038 156 S CA 1.903 60.259 58.200 0.260 0.000 1.051 156 S CB -0.493 62.933 63.200 0.376 0.000 0.944 156 S HN 0.365 nan 8.310 nan 0.000 0.433 157 L N 1.457 122.750 121.223 0.115 0.000 1.971 157 L HA -0.168 4.171 4.340 -0.002 0.000 0.215 157 L C 2.501 179.402 176.870 0.052 0.000 1.072 157 L CA 2.154 57.042 54.840 0.079 0.000 0.758 157 L CB -0.922 41.172 42.059 0.058 0.000 0.889 157 L HN 0.327 nan 8.230 nan 0.000 0.433 158 A N -2.699 120.136 122.820 0.026 0.000 2.014 158 A HA -0.215 4.103 4.320 -0.002 0.000 0.218 158 A C 2.144 179.777 177.584 0.082 0.000 1.163 158 A CA 1.439 53.489 52.037 0.022 0.000 0.652 158 A CB -0.738 18.245 19.000 -0.027 0.000 0.808 158 A HN 0.544 nan 8.150 nan 0.000 0.449 159 Y N -0.235 120.010 120.300 -0.091 0.000 2.230 159 Y HA 0.283 4.832 4.550 -0.002 0.000 0.294 159 Y C 1.881 177.778 175.900 -0.005 0.000 1.120 159 Y CA 0.787 58.837 58.100 -0.084 0.000 1.129 159 Y CB -0.495 37.842 38.460 -0.205 0.000 1.040 159 Y HN 0.466 nan 8.280 nan 0.000 0.519 160 G N 0.918 109.755 108.800 0.061 0.000 2.203 160 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.263 160 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.263 160 G C -0.245 174.608 174.900 -0.080 0.000 1.012 160 G CA 0.785 45.888 45.100 0.006 0.000 0.749 160 G HN 0.379 nan 8.290 nan 0.000 0.512 161 L N -0.114 121.014 121.223 -0.158 0.000 2.327 161 L HA 0.597 4.936 4.340 -0.002 0.000 0.258 161 L C -2.028 174.947 176.870 0.176 0.000 1.024 161 L CA -2.780 51.951 54.840 -0.181 0.000 0.825 161 L CB 2.466 44.135 42.059 -0.651 0.000 1.386 161 L HN -0.161 nan 8.230 nan 0.000 0.417 162 P HA 0.159 nan 4.420 nan 0.000 0.268 162 P C -1.316 176.258 177.300 0.456 0.000 1.205 162 P CA 0.299 63.547 63.100 0.245 0.000 0.771 162 P CB 0.404 32.209 31.700 0.175 0.000 0.858 163 F N -0.485 119.536 119.950 0.118 0.000 2.741 163 F HA 0.773 5.298 4.527 -0.002 0.000 0.313 163 F C -0.935 174.586 175.800 -0.465 0.000 1.153 163 F CA -1.011 56.993 58.000 0.007 0.000 0.931 163 F CB 0.828 39.860 39.000 0.054 0.000 1.335 163 F HN 0.449 nan 8.300 nan 0.000 0.460 164 G N 0.299 108.572 108.800 -0.878 0.000 2.568 164 G HA2 0.661 4.619 3.960 -0.002 0.000 0.313 164 G HA3 0.661 4.619 3.960 -0.002 0.000 0.313 164 G C -2.141 172.299 174.900 -0.766 0.000 1.227 164 G CA -1.245 42.646 45.100 -2.015 0.000 0.979 164 G HN 0.767 nan 8.290 nan 0.000 0.486 165 V N 0.499 120.043 119.914 -0.617 0.000 2.531 165 V HA 0.386 4.504 4.120 -0.002 0.000 0.301 165 V C -0.249 175.753 176.094 -0.153 0.000 1.034 165 V CA -1.108 61.051 62.300 -0.234 0.000 0.865 165 V CB 1.610 33.322 31.823 -0.185 0.000 0.995 165 V HN 0.690 nan 8.190 nan 0.000 0.424 166 K N 5.748 126.104 120.400 -0.072 0.000 2.338 166 K HA 0.389 4.707 4.320 -0.002 0.000 0.290 166 K C -0.237 176.295 176.600 -0.115 0.000 1.069 166 K CA 0.014 56.270 56.287 -0.051 0.000 0.941 166 K CB 0.199 32.683 32.500 -0.027 0.000 1.023 166 K HN 0.483 nan 8.250 nan 0.000 0.477 167 M N 6.370 125.884 119.600 -0.143 0.000 2.288 167 M HA 0.368 4.847 4.480 -0.002 0.000 0.334 167 M C -2.129 174.030 176.300 -0.234 0.000 1.150 167 M CA -2.733 52.453 55.300 -0.189 0.000 1.118 167 M CB 0.849 33.299 32.600 -0.250 0.000 1.501 167 M HN 0.460 nan 8.290 nan 0.000 0.462 168 P HA 0.368 nan 4.420 nan 0.000 0.284 168 P C -2.792 174.210 177.300 -0.497 0.000 1.258 168 P CA -1.677 61.108 63.100 -0.525 0.000 0.824 168 P CB 0.355 31.436 31.700 -1.030 0.000 1.038 169 P HA 0.129 nan 4.420 nan 0.000 0.271 169 P C -1.127 175.996 177.300 -0.295 0.000 1.216 169 P CA 0.397 63.382 63.100 -0.192 0.000 0.776 169 P CB 0.256 31.878 31.700 -0.131 0.000 0.881 170 Y N 1.088 121.386 120.300 -0.004 0.000 2.446 170 Y HA 0.410 4.959 4.550 -0.002 0.000 0.338 170 Y C 0.766 176.350 175.900 -0.526 0.000 1.055 170 Y CA -0.497 57.631 58.100 0.046 0.000 1.101 170 Y CB 1.396 40.023 38.460 0.279 0.000 1.221 170 Y HN 0.207 nan 8.280 nan 0.000 0.460 171 F N -0.301 119.699 119.950 0.083 0.000 2.775 171 F HA 0.226 4.751 4.527 -0.002 0.000 0.313 171 F C -0.184 175.463 175.800 -0.254 0.000 1.121 171 F CA -0.554 57.413 58.000 -0.055 0.000 1.206 171 F CB 0.729 39.745 39.000 0.027 0.000 1.052 171 F HN 0.334 nan 8.300 nan 0.000 0.524 172 D N 0.764 120.941 120.400 -0.371 0.000 2.593 172 D HA 0.253 4.891 4.640 -0.002 0.000 0.251 172 D C 1.182 177.073 176.300 -0.681 0.000 1.140 172 D CA -0.235 53.461 54.000 -0.506 0.000 0.855 172 D CB 1.497 41.752 40.800 -0.909 0.000 1.267 172 D HN -0.145 nan 8.370 nan 0.000 0.532 173 I N 2.897 123.232 120.570 -0.392 0.000 2.248 173 I HA -0.252 3.917 4.170 -0.002 0.000 0.248 173 I C 2.278 178.321 176.117 -0.124 0.000 1.107 173 I CA 1.185 62.400 61.300 -0.142 0.000 1.373 173 I CB -1.403 36.606 38.000 0.014 0.000 1.055 173 I HN 0.515 nan 8.210 nan 0.000 0.418 174 A N -0.123 122.590 122.820 -0.178 0.000 1.930 174 A HA -0.214 4.105 4.320 -0.002 0.000 0.217 174 A C 2.157 179.725 177.584 -0.027 0.000 1.175 174 A CA 1.429 53.408 52.037 -0.096 0.000 0.627 174 A CB -1.115 17.838 19.000 -0.079 0.000 0.815 174 A HN 0.550 nan 8.150 nan 0.000 0.443 175 H N -2.476 116.532 119.070 -0.102 0.000 2.457 175 H HA -0.069 4.486 4.556 -0.002 0.000 0.294 175 H C 1.709 176.888 175.328 -0.249 0.000 1.064 175 H CA 0.917 56.957 56.048 -0.013 0.000 1.330 175 H CB -0.087 29.791 29.762 0.194 0.000 1.395 175 H HN 0.514 nan 8.280 nan 0.000 0.541 176 F N 1.397 121.258 119.950 -0.149 0.000 2.113 176 F HA -0.166 4.359 4.527 -0.002 0.000 0.297 176 F C 2.053 177.567 175.800 -0.477 0.000 1.103 176 F CA 0.865 58.593 58.000 -0.452 0.000 1.248 176 F CB -0.553 38.227 39.000 -0.366 0.000 0.999 176 F HN 0.126 nan 8.300 nan 0.000 0.475 177 D N -0.440 119.903 120.400 -0.096 0.000 2.078 177 D HA -0.135 4.504 4.640 -0.002 0.000 0.193 177 D C 2.285 178.449 176.300 -0.227 0.000 0.990 177 D CA 2.128 56.038 54.000 -0.151 0.000 0.827 177 D CB -0.981 39.757 40.800 -0.103 0.000 0.975 177 D HN 0.175 nan 8.370 nan 0.000 0.451 178 T N 1.056 115.410 114.554 -0.334 0.000 2.708 178 T HA -0.124 4.225 4.350 -0.002 0.000 0.266 178 T C 2.054 176.370 174.700 -0.640 0.000 1.037 178 T CA 1.674 63.425 62.100 -0.582 0.000 1.146 178 T CB -0.420 67.858 68.868 -0.983 0.000 0.865 178 T HN 0.210 nan 8.240 nan 0.000 0.435 179 A N 1.623 124.095 122.820 -0.580 0.000 1.883 179 A HA 0.083 4.402 4.320 -0.002 0.000 0.217 179 A C 2.668 180.347 177.584 0.160 0.000 1.186 179 A CA 1.993 54.004 52.037 -0.043 0.000 0.624 179 A CB -1.190 17.879 19.000 0.115 0.000 0.822 179 A HN 0.529 nan 8.150 nan 0.000 0.444 180 A N -0.402 122.478 122.820 0.099 0.000 1.969 180 A HA 0.213 4.532 4.320 -0.002 0.000 0.218 180 A C 2.465 180.068 177.584 0.032 0.000 1.169 180 A CA 1.907 54.019 52.037 0.126 0.000 0.635 180 A CB -0.900 18.055 19.000 -0.075 0.000 0.810 180 A HN 1.047 nan 8.150 nan 0.000 0.445 181 A N -0.421 122.365 122.820 -0.057 0.000 1.902 181 A HA -0.004 4.315 4.320 -0.002 0.000 0.217 181 A C 2.227 179.803 177.584 -0.013 0.000 1.181 181 A CA 1.845 53.844 52.037 -0.064 0.000 0.623 181 A CB -0.885 18.045 19.000 -0.117 0.000 0.818 181 A HN 0.378 nan 8.150 nan 0.000 0.443 182 V N 0.010 119.941 119.914 0.029 0.000 2.270 182 V HA -0.245 3.874 4.120 -0.002 0.000 0.245 182 V C 2.556 178.818 176.094 0.279 0.000 1.043 182 V CA 1.884 64.283 62.300 0.165 0.000 1.014 182 V CB -0.904 31.055 31.823 0.226 0.000 0.645 182 V HN 0.557 nan 8.190 nan 0.000 0.447 183 L N 0.501 121.863 121.223 0.231 0.000 2.043 183 L HA -0.226 4.113 4.340 -0.002 0.000 0.212 183 L C 2.302 179.276 176.870 0.173 0.000 1.075 183 L CA 1.657 56.630 54.840 0.222 0.000 0.752 183 L CB -0.706 41.447 42.059 0.157 0.000 0.891 183 L HN 0.408 nan 8.230 nan 0.000 0.432 184 N N -0.203 118.543 118.700 0.077 0.000 2.550 184 N HA -0.178 4.561 4.740 -0.002 0.000 0.186 184 N C 1.535 176.998 175.510 -0.079 0.000 1.110 184 N CA 0.660 53.711 53.050 0.000 0.000 0.912 184 N CB 0.006 38.480 38.487 -0.022 0.000 0.968 184 N HN 0.503 nan 8.380 nan 0.000 0.448 185 E N -0.273 119.828 120.200 -0.166 0.000 2.435 185 E HA -0.020 4.329 4.350 -0.002 0.000 0.195 185 E C -0.647 175.514 176.600 -0.733 0.000 1.029 185 E CA 0.165 56.282 56.400 -0.472 0.000 0.865 185 E CB 0.194 29.502 29.700 -0.653 0.000 0.833 185 E HN 0.089 nan 8.360 nan 0.000 0.510 186 F N 1.220 121.160 119.950 -0.016 0.000 2.359 186 F HA 0.311 4.837 4.527 -0.002 0.000 0.369 186 F C -1.617 174.143 175.800 -0.066 0.000 1.084 186 F CA -2.476 55.511 58.000 -0.021 0.000 1.096 186 F CB 1.658 40.652 39.000 -0.010 0.000 1.335 186 F HN -0.070 nan 8.300 nan 0.000 0.457 187 P HA -0.156 nan 4.420 nan 0.000 0.222 187 P C 1.386 178.692 177.300 0.011 0.000 1.147 187 P CA 1.322 64.432 63.100 0.016 0.000 0.790 187 P CB 0.487 32.194 31.700 0.011 0.000 0.780 188 L N -0.786 120.467 121.223 0.049 0.000 2.313 188 L HA 0.001 4.340 4.340 -0.002 0.000 0.214 188 L C 0.990 177.694 176.870 -0.276 0.000 1.119 188 L CA 0.352 55.208 54.840 0.028 0.000 0.809 188 L CB -0.463 41.744 42.059 0.247 0.000 0.933 188 L HN -0.243 nan 8.230 nan 0.000 0.449 189 V N 2.006 121.648 119.914 -0.453 0.000 2.359 189 V HA -0.012 4.106 4.120 -0.002 0.000 0.248 189 V C 1.192 177.048 176.094 -0.397 0.000 1.091 189 V CA 0.193 62.032 62.300 -0.768 0.000 1.103 189 V CB 0.089 31.564 31.823 -0.580 0.000 1.176 189 V HN 0.262 nan 8.190 nan 0.000 0.488 190 K N 3.771 123.971 120.400 -0.334 0.000 2.365 190 K HA 0.141 4.460 4.320 -0.002 0.000 0.197 190 K C 0.204 176.772 176.600 -0.054 0.000 1.042 190 K CA 0.700 56.926 56.287 -0.101 0.000 0.987 190 K CB 0.103 32.636 32.500 0.055 0.000 0.779 190 K HN 0.694 nan 8.250 nan 0.000 0.484 191 F N -1.324 118.447 119.950 -0.298 0.000 2.654 191 F HA 0.521 5.046 4.527 -0.002 0.000 0.308 191 F C -1.145 174.410 175.800 -0.408 0.000 1.108 191 F CA -1.950 55.788 58.000 -0.436 0.000 0.957 191 F CB 1.121 39.570 39.000 -0.919 0.000 1.309 191 F HN -0.278 nan 8.300 nan 0.000 0.446 192 V N -0.290 119.546 119.914 -0.130 0.000 2.577 192 V HA 0.673 4.792 4.120 -0.002 0.000 0.303 192 V C -0.566 175.526 176.094 -0.003 0.000 1.042 192 V CA -0.706 61.495 62.300 -0.166 0.000 0.872 192 V CB 0.969 32.656 31.823 -0.226 0.000 0.998 192 V HN 0.933 nan 8.190 nan 0.000 0.423 193 T N 3.970 118.547 114.554 0.038 0.000 2.733 193 T HA 0.434 4.782 4.350 -0.002 0.000 0.294 193 T C -0.215 174.486 174.700 0.002 0.000 0.956 193 T CA -0.045 62.116 62.100 0.103 0.000 0.987 193 T CB 0.367 69.329 68.868 0.157 0.000 0.920 193 T HN 0.914 nan 8.240 nan 0.000 0.470 194 C N 4.692 124.011 119.300 0.031 0.000 2.319 194 C HA 0.824 5.283 4.460 -0.002 0.000 0.323 194 C C 0.540 175.589 174.990 0.097 0.000 1.277 194 C CA -0.932 58.103 59.018 0.028 0.000 1.517 194 C CB -0.555 27.216 27.740 0.052 0.000 2.206 194 C HN 0.842 nan 8.230 nan 0.000 0.486 195 V N 1.515 121.479 119.914 0.083 0.000 3.156 195 V HA 0.710 4.829 4.120 -0.002 0.000 0.310 195 V C -0.712 175.388 176.094 0.011 0.000 1.234 195 V CA -0.617 61.697 62.300 0.024 0.000 1.065 195 V CB 1.677 33.518 31.823 0.030 0.000 1.088 195 V HN 0.729 nan 8.190 nan 0.000 0.451 196 N N 0.234 118.915 118.700 -0.032 0.000 2.447 196 N HA 0.365 5.104 4.740 -0.002 0.000 0.271 196 N C 0.133 175.653 175.510 0.017 0.000 1.226 196 N CA -0.030 53.005 53.050 -0.025 0.000 0.980 196 N CB 1.625 40.063 38.487 -0.081 0.000 1.206 196 N HN 0.927 nan 8.380 nan 0.000 0.558 197 S N -0.104 115.616 115.700 0.034 0.000 2.553 197 S HA -0.037 4.432 4.470 -0.002 0.000 0.293 197 S C 0.222 174.877 174.600 0.092 0.000 1.296 197 S CA -0.376 57.866 58.200 0.071 0.000 1.046 197 S CB 0.207 63.445 63.200 0.064 0.000 0.810 197 S HN 0.331 nan 8.310 nan 0.000 0.505 198 V N 3.673 123.669 119.914 0.137 0.000 2.377 198 V HA 0.185 4.304 4.120 -0.002 0.000 0.254 198 V C 1.423 177.592 176.094 0.124 0.000 1.060 198 V CA -0.136 62.285 62.300 0.202 0.000 1.068 198 V CB -0.906 31.045 31.823 0.213 0.000 1.113 198 V HN 1.005 nan 8.190 nan 0.000 0.484 199 G N 4.389 113.276 108.800 0.145 0.000 2.368 199 G HA2 0.006 3.965 3.960 -0.002 0.000 0.233 199 G HA3 0.006 3.965 3.960 -0.002 0.000 0.233 199 G C 0.592 175.547 174.900 0.092 0.000 1.267 199 G CA -0.049 45.119 45.100 0.113 0.000 0.873 199 G HN 0.903 nan 8.290 nan 0.000 0.539 200 N N -0.301 118.457 118.700 0.096 0.000 2.740 200 N HA -0.145 4.594 4.740 -0.002 0.000 0.248 200 N C 0.922 176.450 175.510 0.031 0.000 1.062 200 N CA 1.084 54.235 53.050 0.168 0.000 0.704 200 N CB -1.137 37.501 38.487 0.252 0.000 0.968 200 N HN 1.014 nan 8.380 nan 0.000 0.547 201 G N -0.072 108.672 108.800 -0.093 0.000 2.606 201 G HA2 0.459 4.418 3.960 -0.002 0.000 0.252 201 G HA3 0.459 4.418 3.960 -0.002 0.000 0.252 201 G C -0.077 174.585 174.900 -0.397 0.000 1.206 201 G CA -0.341 44.614 45.100 -0.242 0.000 0.861 201 G HN 0.235 nan 8.290 nan 0.000 0.561 202 L N 1.352 122.290 121.223 -0.475 0.000 2.446 202 L HA 0.525 4.864 4.340 -0.002 0.000 0.268 202 L C -0.641 176.036 176.870 -0.321 0.000 0.975 202 L CA -0.618 53.896 54.840 -0.543 0.000 0.848 202 L CB 2.033 43.568 42.059 -0.874 0.000 1.225 202 L HN 0.274 nan 8.230 nan 0.000 0.410 203 V N 6.555 126.331 119.914 -0.230 0.000 2.383 203 V HA 0.488 4.607 4.120 -0.002 0.000 0.275 203 V C 0.224 176.253 176.094 -0.108 0.000 1.036 203 V CA -0.253 61.961 62.300 -0.143 0.000 0.889 203 V CB 1.312 33.078 31.823 -0.096 0.000 0.985 203 V HN 0.591 nan 8.190 nan 0.000 0.459 204 I N 3.563 124.083 120.570 -0.084 0.000 2.433 204 I HA 0.384 4.553 4.170 -0.002 0.000 0.292 204 I C -0.489 175.607 176.117 -0.035 0.000 1.001 204 I CA -0.604 60.661 61.300 -0.058 0.000 1.119 204 I CB 2.046 40.012 38.000 -0.056 0.000 1.289 204 I HN 0.545 nan 8.210 nan 0.000 0.438 205 D N 4.338 124.723 120.400 -0.025 0.000 2.313 205 D HA 0.414 5.052 4.640 -0.002 0.000 0.239 205 D C 0.858 177.150 176.300 -0.013 0.000 1.142 205 D CA -0.189 53.802 54.000 -0.016 0.000 0.847 205 D CB 1.845 42.638 40.800 -0.012 0.000 1.082 205 D HN 0.630 nan 8.370 nan 0.000 0.480 206 A N 4.187 127.000 122.820 -0.011 0.000 1.877 206 A HA -0.193 4.126 4.320 -0.002 0.000 0.216 206 A C 1.959 179.539 177.584 -0.006 0.000 1.186 206 A CA 1.192 53.223 52.037 -0.009 0.000 0.620 206 A CB -0.546 18.449 19.000 -0.008 0.000 0.822 206 A HN 0.769 nan 8.150 nan 0.000 0.443 207 E N 0.137 120.334 120.200 -0.005 0.000 2.021 207 E HA -0.207 4.142 4.350 -0.002 0.000 0.200 207 E C 2.324 178.922 176.600 -0.003 0.000 1.015 207 E CA 2.071 58.468 56.400 -0.004 0.000 0.824 207 E CB -0.163 29.536 29.700 -0.003 0.000 0.762 207 E HN 0.741 nan 8.360 nan 0.000 0.454 208 S N -0.466 115.232 115.700 -0.003 0.000 2.522 208 S HA -0.041 4.427 4.470 -0.002 0.000 0.227 208 S C 0.555 175.153 174.600 -0.002 0.000 0.986 208 S CA 0.820 59.019 58.200 -0.002 0.000 0.929 208 S CB 0.006 63.205 63.200 -0.001 0.000 0.769 208 S HN 0.346 nan 8.310 nan 0.000 0.529 209 E N 0.105 120.302 120.200 -0.004 0.000 2.971 209 E HA -0.169 4.180 4.350 -0.002 0.000 0.278 209 E C -0.230 176.367 176.600 -0.004 0.000 1.009 209 E CA 0.725 57.122 56.400 -0.005 0.000 0.862 209 E CB -1.773 27.926 29.700 -0.002 0.000 1.436 209 E HN 0.510 nan 8.360 nan 0.000 0.434 210 S N -0.275 115.422 115.700 -0.005 0.000 2.607 210 S HA 0.605 5.073 4.470 -0.002 0.000 0.303 210 S C 0.006 174.600 174.600 -0.011 0.000 1.086 210 S CA -0.406 57.792 58.200 -0.003 0.000 0.995 210 S CB 1.583 64.784 63.200 0.002 0.000 1.084 210 S HN 0.434 nan 8.310 nan 0.000 0.507 211 V N 3.081 122.990 119.914 -0.008 0.000 2.843 211 V HA 0.317 4.436 4.120 -0.002 0.000 0.305 211 V C 1.484 177.567 176.094 -0.018 0.000 1.065 211 V CA 0.271 62.557 62.300 -0.022 0.000 1.116 211 V CB 0.615 32.435 31.823 -0.006 0.000 0.968 211 V HN 0.941 nan 8.190 nan 0.000 0.487 212 V N 2.323 122.218 119.914 -0.032 0.000 3.129 212 V HA 0.225 4.344 4.120 -0.002 0.000 0.259 212 V C 0.864 176.948 176.094 -0.017 0.000 1.116 212 V CA 1.140 63.424 62.300 -0.027 0.000 1.127 212 V CB -1.262 30.536 31.823 -0.042 0.000 0.742 212 V HN 0.871 nan 8.190 nan 0.000 0.474 213 I N -2.799 117.764 120.570 -0.011 0.000 2.740 213 I HA 0.533 4.702 4.170 -0.002 0.000 0.303 213 I C 0.976 177.110 176.117 0.029 0.000 1.044 213 I CA -0.953 60.353 61.300 0.010 0.000 1.064 213 I CB 2.144 40.149 38.000 0.009 0.000 1.249 213 I HN -0.104 nan 8.210 nan 0.000 0.433 214 K N 2.747 123.168 120.400 0.036 0.000 2.076 214 K HA 0.239 4.558 4.320 -0.002 0.000 0.204 214 K C -1.509 175.120 176.600 0.048 0.000 1.051 214 K CA 0.290 56.601 56.287 0.039 0.000 0.949 214 K CB -0.861 31.659 32.500 0.033 0.000 0.726 214 K HN 0.531 nan 8.250 nan 0.000 0.443 215 P HA -0.030 nan 4.420 nan 0.000 0.269 215 P C -1.120 176.225 177.300 0.075 0.000 1.217 215 P CA 0.453 63.586 63.100 0.054 0.000 0.783 215 P CB 0.345 32.078 31.700 0.055 0.000 0.898 216 K N 1.804 122.237 120.400 0.055 0.000 3.602 216 K HA -0.292 4.027 4.320 -0.002 0.000 0.274 216 K C -0.017 176.656 176.600 0.122 0.000 0.864 216 K CA 0.616 56.931 56.287 0.046 0.000 0.682 216 K CB -1.740 30.789 32.500 0.047 0.000 1.576 216 K HN 0.492 nan 8.250 nan 0.000 0.447 217 Q N -2.325 117.537 119.800 0.103 0.000 2.437 217 Q HA -0.324 4.014 4.340 -0.002 0.000 0.274 217 Q C 0.954 177.118 176.000 0.273 0.000 1.165 217 Q CA 0.901 56.800 55.803 0.159 0.000 0.925 217 Q CB -1.734 27.078 28.738 0.124 0.000 1.327 217 Q HN 0.988 nan 8.270 nan 0.000 0.505 218 G N -1.540 107.383 108.800 0.205 0.000 2.176 218 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.232 218 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.232 218 G C -0.201 174.743 174.900 0.072 0.000 0.986 218 G CA -0.077 45.088 45.100 0.108 0.000 0.643 218 G HN 0.274 nan 8.290 nan 0.000 0.522 219 F N 1.893 121.830 119.950 -0.021 0.000 2.444 219 F HA 0.593 5.119 4.527 -0.002 0.000 0.360 219 F C 1.084 176.873 175.800 -0.018 0.000 1.106 219 F CA 0.245 58.229 58.000 -0.025 0.000 1.170 219 F CB 1.424 40.410 39.000 -0.023 0.000 1.113 219 F HN 0.332 nan 8.300 nan 0.000 0.521 220 G N 1.237 110.078 108.800 0.068 0.000 2.708 220 G HA2 0.542 4.501 3.960 -0.002 0.000 0.289 220 G HA3 0.542 4.501 3.960 -0.002 0.000 0.289 220 G C -0.714 174.201 174.900 0.025 0.000 1.416 220 G CA -0.809 44.323 45.100 0.053 0.000 0.829 220 G HN 0.808 nan 8.290 nan 0.000 0.480 221 G N -0.720 108.105 108.800 0.042 0.000 2.406 221 G HA2 0.484 4.443 3.960 -0.002 0.000 0.251 221 G HA3 0.484 4.443 3.960 -0.002 0.000 0.251 221 G C -0.067 174.852 174.900 0.032 0.000 1.271 221 G CA -0.281 44.845 45.100 0.043 0.000 0.859 221 G HN 0.547 nan 8.290 nan 0.000 0.540 222 L N 1.772 123.009 121.223 0.024 0.000 2.325 222 L HA 0.730 5.068 4.340 -0.002 0.000 0.279 222 L C 0.898 177.845 176.870 0.129 0.000 1.054 222 L CA -0.446 54.410 54.840 0.027 0.000 0.804 222 L CB 1.710 43.712 42.059 -0.095 0.000 1.200 222 L HN 0.678 nan 8.230 nan 0.000 0.436 223 G N 0.131 109.052 108.800 0.201 0.000 2.766 223 G HA2 0.713 4.672 3.960 -0.002 0.000 0.288 223 G HA3 0.713 4.672 3.960 -0.002 0.000 0.288 223 G C -0.436 174.637 174.900 0.288 0.000 1.408 223 G CA -0.169 45.060 45.100 0.215 0.000 0.852 223 G HN 0.966 nan 8.290 nan 0.000 0.487 224 G N -0.369 108.589 108.800 0.263 0.000 2.508 224 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.220 224 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.220 224 G C 1.005 176.138 174.900 0.388 0.000 1.287 224 G CA 0.439 45.771 45.100 0.385 0.000 0.916 224 G HN 0.904 nan 8.290 nan 0.000 0.574 225 K N -0.623 119.921 120.400 0.240 0.000 2.160 225 K HA -0.132 4.187 4.320 -0.002 0.000 0.206 225 K C 2.090 178.726 176.600 0.060 0.000 1.047 225 K CA 2.064 58.357 56.287 0.010 0.000 0.930 225 K CB -0.185 32.145 32.500 -0.285 0.000 0.720 225 K HN 0.460 nan 8.250 nan 0.000 0.450 226 Y N 1.160 121.515 120.300 0.092 0.000 2.298 226 Y HA -0.152 4.397 4.550 -0.002 0.000 0.287 226 Y C 2.000 177.967 175.900 0.111 0.000 1.164 226 Y CA 1.132 59.281 58.100 0.080 0.000 1.229 226 Y CB -0.386 38.117 38.460 0.071 0.000 0.977 226 Y HN 0.202 nan 8.280 nan 0.000 0.538 227 I N -4.587 116.167 120.570 0.306 0.000 4.147 227 I HA 0.174 4.342 4.170 -0.002 0.000 0.329 227 I C 1.446 177.692 176.117 0.215 0.000 1.424 227 I CA -0.033 61.424 61.300 0.261 0.000 1.127 227 I CB -0.023 38.128 38.000 0.252 0.000 1.128 227 I HN -0.071 nan 8.210 nan 0.000 0.417 228 L N 3.175 124.517 121.223 0.197 0.000 1.970 228 L HA 0.058 4.397 4.340 -0.002 0.000 0.212 228 L C -0.548 176.374 176.870 0.086 0.000 1.071 228 L CA 2.632 57.566 54.840 0.156 0.000 0.751 228 L CB -1.815 40.331 42.059 0.144 0.000 0.889 228 L HN 0.134 nan 8.230 nan 0.000 0.432 229 P HA -0.119 nan 4.420 nan 0.000 0.218 229 P C 1.622 178.977 177.300 0.091 0.000 1.148 229 P CA 1.828 64.972 63.100 0.074 0.000 0.822 229 P CB -0.130 31.627 31.700 0.094 0.000 0.784 230 T N -1.122 113.515 114.554 0.138 0.000 2.857 230 T HA -0.039 4.310 4.350 -0.002 0.000 0.266 230 T C 1.845 176.599 174.700 0.091 0.000 1.048 230 T CA 1.407 63.589 62.100 0.137 0.000 1.139 230 T CB -0.733 68.267 68.868 0.220 0.000 0.874 230 T HN 0.024 nan 8.240 nan 0.000 0.455 231 A N 1.288 124.171 122.820 0.106 0.000 1.898 231 A HA 0.059 4.378 4.320 -0.002 0.000 0.216 231 A C 2.247 179.849 177.584 0.031 0.000 1.181 231 A CA 1.062 53.174 52.037 0.125 0.000 0.620 231 A CB -0.775 18.369 19.000 0.240 0.000 0.819 231 A HN 0.470 nan 8.150 nan 0.000 0.442 232 L N -0.713 120.444 121.223 -0.109 0.000 2.083 232 L HA -0.210 4.129 4.340 -0.002 0.000 0.209 232 L C 3.099 179.922 176.870 -0.079 0.000 1.083 232 L CA 1.048 55.771 54.840 -0.196 0.000 0.752 232 L CB -0.696 41.242 42.059 -0.201 0.000 0.899 232 L HN 0.450 nan 8.230 nan 0.000 0.433 233 A N 0.387 123.194 122.820 -0.021 0.000 1.858 233 A HA -0.224 4.094 4.320 -0.002 0.000 0.216 233 A C 2.127 179.637 177.584 -0.123 0.000 1.190 233 A CA 1.951 53.970 52.037 -0.030 0.000 0.617 233 A CB -0.677 18.382 19.000 0.099 0.000 0.827 233 A HN 0.457 nan 8.150 nan 0.000 0.443 234 N N -0.012 118.705 118.700 0.030 0.000 2.120 234 N HA -0.126 4.613 4.740 -0.002 0.000 0.188 234 N C 1.821 177.464 175.510 0.222 0.000 1.024 234 N CA 1.622 54.776 53.050 0.173 0.000 0.852 234 N CB -0.321 38.368 38.487 0.337 0.000 1.003 234 N HN 0.262 nan 8.380 nan 0.000 0.424 235 V N 1.973 121.969 119.914 0.136 0.000 2.255 235 V HA -0.247 3.872 4.120 -0.002 0.000 0.247 235 V C 2.203 178.367 176.094 0.118 0.000 1.051 235 V CA 1.745 64.131 62.300 0.142 0.000 1.018 235 V CB -0.662 31.221 31.823 0.100 0.000 0.641 235 V HN 0.334 nan 8.190 nan 0.000 0.445 236 N N 0.248 118.952 118.700 0.006 0.000 2.084 236 N HA -0.126 4.613 4.740 -0.002 0.000 0.190 236 N C 1.761 177.238 175.510 -0.055 0.000 1.030 236 N CA 1.726 54.773 53.050 -0.006 0.000 0.849 236 N CB -0.414 38.031 38.487 -0.071 0.000 1.012 236 N HN 0.401 nan 8.380 nan 0.000 0.423 237 A N -0.619 122.030 122.820 -0.286 0.000 1.908 237 A HA -0.108 4.210 4.320 -0.002 0.000 0.218 237 A C 1.956 179.271 177.584 -0.447 0.000 1.181 237 A CA 1.306 52.984 52.037 -0.599 0.000 0.627 237 A CB -1.028 17.017 19.000 -1.591 0.000 0.818 237 A HN 0.405 nan 8.150 nan 0.000 0.445 238 F N -2.707 117.149 119.950 -0.157 0.000 2.512 238 F HA 0.045 4.571 4.527 -0.002 0.000 0.296 238 F C 2.032 177.836 175.800 0.005 0.000 1.110 238 F CA 0.827 58.800 58.000 -0.044 0.000 1.446 238 F CB -0.422 38.589 39.000 0.019 0.000 1.092 238 F HN 0.407 nan 8.300 nan 0.000 0.554 239 Y N 1.320 121.661 120.300 0.068 0.000 2.200 239 Y HA -0.175 4.374 4.550 -0.002 0.000 0.290 239 Y C 2.331 178.220 175.900 -0.018 0.000 1.137 239 Y CA 1.564 59.678 58.100 0.024 0.000 1.163 239 Y CB -0.333 38.121 38.460 -0.009 0.000 0.988 239 Y HN -0.123 nan 8.280 nan 0.000 0.518 240 R N -0.311 120.147 120.500 -0.069 0.000 2.062 240 R HA -0.063 4.276 4.340 -0.002 0.000 0.229 240 R C 2.379 178.582 176.300 -0.161 0.000 1.128 240 R CA 1.639 57.647 56.100 -0.154 0.000 0.960 240 R CB -0.282 29.965 30.300 -0.089 0.000 0.855 240 R HN 0.281 nan 8.270 nan 0.000 0.432 241 R N -0.236 120.176 120.500 -0.146 0.000 2.090 241 R HA 0.034 4.373 4.340 -0.002 0.000 0.228 241 R C 0.604 176.858 176.300 -0.077 0.000 1.110 241 R CA 0.696 56.715 56.100 -0.134 0.000 0.973 241 R CB 0.136 30.308 30.300 -0.213 0.000 0.869 241 R HN 0.142 nan 8.270 nan 0.000 0.440 242 C N 2.315 121.596 119.300 -0.033 0.000 2.494 242 C HA 0.261 4.720 4.460 -0.002 0.000 0.424 242 C C -1.209 173.731 174.990 -0.084 0.000 1.188 242 C CA -1.487 57.524 59.018 -0.010 0.000 1.620 242 C CB 0.511 28.303 27.740 0.087 0.000 1.706 242 C HN 0.334 nan 8.230 nan 0.000 0.543 243 P HA -0.130 nan 4.420 nan 0.000 0.218 243 P C 0.630 177.860 177.300 -0.115 0.000 1.149 243 P CA 1.623 64.613 63.100 -0.185 0.000 0.817 243 P CB 0.267 31.870 31.700 -0.162 0.000 0.785 244 D N -0.291 120.067 120.400 -0.070 0.000 2.328 244 D HA 0.083 4.722 4.640 -0.002 0.000 0.226 244 D C 0.650 176.938 176.300 -0.020 0.000 1.066 244 D CA 0.625 54.601 54.000 -0.040 0.000 0.861 244 D CB 0.336 41.115 40.800 -0.034 0.000 0.912 244 D HN 0.367 nan 8.370 nan 0.000 0.521 245 K N 0.079 120.467 120.400 -0.019 0.000 2.400 245 K HA 0.538 4.857 4.320 -0.002 0.000 0.246 245 K C -0.317 176.308 176.600 0.042 0.000 0.995 245 K CA -0.812 55.477 56.287 0.002 0.000 0.840 245 K CB 2.439 34.929 32.500 -0.016 0.000 1.293 245 K HN -0.180 nan 8.250 nan 0.000 0.445 246 L N 1.463 122.730 121.223 0.074 0.000 2.343 246 L HA 0.453 4.791 4.340 -0.002 0.000 0.275 246 L C -0.552 176.400 176.870 0.137 0.000 1.056 246 L CA -1.143 53.781 54.840 0.139 0.000 0.804 246 L CB 1.483 43.653 42.059 0.185 0.000 1.203 246 L HN 0.224 nan 8.230 nan 0.000 0.440 247 V N 2.637 122.692 119.914 0.234 0.000 2.384 247 V HA 0.359 4.477 4.120 -0.002 0.000 0.287 247 V C -0.484 175.815 176.094 0.341 0.000 1.020 247 V CA -0.463 61.975 62.300 0.230 0.000 0.850 247 V CB 1.464 33.445 31.823 0.264 0.000 0.987 247 V HN 0.324 nan 8.190 nan 0.000 0.436 248 F N 3.142 123.080 119.950 -0.020 0.000 2.391 248 F HA 0.620 5.146 4.527 -0.002 0.000 0.359 248 F C 1.021 176.758 175.800 -0.105 0.000 1.122 248 F CA -1.246 56.662 58.000 -0.154 0.000 1.120 248 F CB 1.375 40.213 39.000 -0.270 0.000 1.142 248 F HN 0.554 nan 8.300 nan 0.000 0.483 249 G N 1.960 110.770 108.800 0.015 0.000 2.390 249 G HA2 0.409 4.368 3.960 -0.002 0.000 0.270 249 G HA3 0.409 4.368 3.960 -0.002 0.000 0.270 249 G C -1.229 173.522 174.900 -0.247 0.000 1.211 249 G CA -0.262 44.843 45.100 0.008 0.000 0.842 249 G HN 0.815 nan 8.290 nan 0.000 0.519 250 C N 1.372 120.585 119.300 -0.145 0.000 2.871 250 C HA 0.878 5.337 4.460 -0.002 0.000 0.378 250 C C -0.051 174.964 174.990 0.043 0.000 1.052 250 C CA 0.612 59.538 59.018 -0.153 0.000 1.250 250 C CB 0.432 28.138 27.740 -0.057 0.000 1.689 250 C HN 1.964 nan 8.230 nan 0.000 0.506 251 G N 3.487 112.317 108.800 0.049 0.000 2.677 251 G HA2 0.498 4.457 3.960 -0.002 0.000 0.321 251 G HA3 0.498 4.457 3.960 -0.002 0.000 0.321 251 G C 0.457 175.537 174.900 0.301 0.000 1.449 251 G CA 0.483 45.701 45.100 0.197 0.000 1.064 251 G HN 2.528 nan 8.290 nan 0.000 0.627 252 G N -0.537 108.401 108.800 0.231 0.000 2.249 252 G HA2 0.060 4.018 3.960 -0.002 0.000 0.273 252 G HA3 0.060 4.018 3.960 -0.002 0.000 0.273 252 G C 0.430 175.532 174.900 0.337 0.000 1.036 252 G CA 0.620 45.913 45.100 0.321 0.000 0.824 252 G HN 1.744 nan 8.290 nan 0.000 0.504 253 V N -0.154 119.836 119.914 0.127 0.000 2.406 253 V HA 0.566 4.684 4.120 -0.002 0.000 0.272 253 V C 0.744 176.779 176.094 -0.098 0.000 1.043 253 V CA -0.028 62.340 62.300 0.112 0.000 0.915 253 V CB 1.120 32.970 31.823 0.045 0.000 0.988 253 V HN 0.346 nan 8.190 nan 0.000 0.466 254 Y N 1.789 122.109 120.300 0.035 0.000 2.476 254 Y HA 0.206 4.755 4.550 -0.001 0.000 0.274 254 Y C 1.303 177.186 175.900 -0.028 0.000 1.120 254 Y CA 0.240 58.330 58.100 -0.017 0.000 1.214 254 Y CB 0.761 39.214 38.460 -0.012 0.000 1.285 254 Y HN 0.680 nan 8.280 nan 0.000 0.520 255 S N -1.203 114.602 115.700 0.175 0.000 2.671 255 S HA 0.590 5.058 4.470 -0.002 0.000 0.299 255 S C 1.192 175.873 174.600 0.136 0.000 1.116 255 S CA -0.210 58.055 58.200 0.107 0.000 0.912 255 S CB 1.408 64.671 63.200 0.105 0.000 1.130 255 S HN 0.209 nan 8.310 nan 0.000 0.501 256 G N -0.144 108.725 108.800 0.115 0.000 2.443 256 G HA2 -0.101 3.858 3.960 -0.002 0.000 0.219 256 G HA3 -0.101 3.858 3.960 -0.002 0.000 0.219 256 G C 1.048 176.106 174.900 0.264 0.000 1.131 256 G CA 0.772 45.999 45.100 0.212 0.000 0.775 256 G HN 0.863 nan 8.290 nan 0.000 0.547 257 E N 0.665 120.976 120.200 0.184 0.000 2.047 257 E HA -0.148 4.201 4.350 -0.002 0.000 0.191 257 E C 1.794 178.576 176.600 0.304 0.000 0.987 257 E CA 1.201 57.728 56.400 0.212 0.000 0.799 257 E CB -0.040 29.731 29.700 0.118 0.000 0.752 257 E HN 0.293 nan 8.360 nan 0.000 0.449 258 D N 0.494 121.048 120.400 0.256 0.000 2.104 258 D HA -0.191 4.447 4.640 -0.002 0.000 0.194 258 D C 1.852 178.370 176.300 0.363 0.000 0.994 258 D CA 1.470 55.639 54.000 0.281 0.000 0.830 258 D CB -0.372 40.601 40.800 0.288 0.000 0.959 258 D HN 0.298 nan 8.370 nan 0.000 0.452 259 A N 0.438 123.485 122.820 0.380 0.000 1.972 259 A HA -0.156 4.163 4.320 -0.002 0.000 0.219 259 A C 2.041 179.833 177.584 0.347 0.000 1.169 259 A CA 0.848 53.115 52.037 0.384 0.000 0.635 259 A CB -0.864 18.479 19.000 0.573 0.000 0.810 259 A HN 0.226 nan 8.150 nan 0.000 0.446 260 F N 0.720 120.810 119.950 0.233 0.000 2.146 260 F HA -0.104 4.422 4.527 -0.002 0.000 0.298 260 F C 1.848 177.765 175.800 0.195 0.000 1.096 260 F CA 1.613 59.750 58.000 0.229 0.000 1.275 260 F CB -0.281 38.783 39.000 0.107 0.000 1.008 260 F HN 0.141 nan 8.300 nan 0.000 0.480 261 L N -0.758 120.516 121.223 0.086 0.000 2.093 261 L HA -0.235 4.104 4.340 -0.002 0.000 0.208 261 L C 2.655 179.447 176.870 -0.130 0.000 1.085 261 L CA 1.206 56.002 54.840 -0.073 0.000 0.755 261 L CB -1.142 40.923 42.059 0.010 0.000 0.904 261 L HN 0.216 nan 8.230 nan 0.000 0.435 262 H N 0.227 119.275 119.070 -0.038 0.000 2.321 262 H HA -0.116 4.439 4.556 -0.002 0.000 0.300 262 H C 2.427 177.649 175.328 -0.176 0.000 1.087 262 H CA 1.925 57.929 56.048 -0.073 0.000 1.319 262 H CB 0.063 29.806 29.762 -0.031 0.000 1.379 262 H HN 0.321 nan 8.280 nan 0.000 0.501 263 I N 0.141 120.670 120.570 -0.069 0.000 2.252 263 I HA -0.245 3.924 4.170 -0.002 0.000 0.245 263 I C 2.496 178.384 176.117 -0.383 0.000 1.102 263 I CA 0.470 61.609 61.300 -0.268 0.000 1.385 263 I CB -0.148 37.683 38.000 -0.282 0.000 1.064 263 I HN 0.086 nan 8.210 nan 0.000 0.414 264 L N 1.071 122.091 121.223 -0.338 0.000 2.079 264 L HA -0.159 4.179 4.340 -0.002 0.000 0.210 264 L C 2.492 179.170 176.870 -0.321 0.000 1.081 264 L CA 1.955 56.587 54.840 -0.346 0.000 0.752 264 L CB -0.685 41.111 42.059 -0.439 0.000 0.896 264 L HN 0.208 nan 8.230 nan 0.000 0.433 265 A N -1.594 121.050 122.820 -0.293 0.000 2.168 265 A HA 0.309 4.628 4.320 -0.002 0.000 0.215 265 A C 1.731 179.053 177.584 -0.437 0.000 1.152 265 A CA 1.003 52.880 52.037 -0.267 0.000 0.716 265 A CB -0.592 18.288 19.000 -0.200 0.000 0.794 265 A HN 0.697 nan 8.150 nan 0.000 0.465 266 G N -2.841 105.557 108.800 -0.671 0.000 2.198 266 G HA2 0.234 4.193 3.960 -0.002 0.000 0.156 266 G HA3 0.234 4.193 3.960 -0.002 0.000 0.156 266 G C 0.259 174.815 174.900 -0.574 0.000 1.012 266 G CA -0.007 44.291 45.100 -1.337 0.000 0.692 266 G HN 1.393 nan 8.290 nan 0.000 0.492 267 A N 0.525 123.160 122.820 -0.308 0.000 2.450 267 A HA 0.781 5.099 4.320 -0.002 0.000 0.255 267 A C 1.324 178.776 177.584 -0.220 0.000 1.096 267 A CA 1.203 53.151 52.037 -0.149 0.000 0.778 267 A CB 0.664 19.621 19.000 -0.071 0.000 1.031 267 A HN 0.705 nan 8.150 nan 0.000 0.494 268 S N 1.779 117.391 115.700 -0.147 0.000 2.324 268 S HA 0.142 4.611 4.470 -0.002 0.000 0.210 268 S C 0.876 175.188 174.600 -0.480 0.000 1.027 268 S CA 0.502 58.562 58.200 -0.234 0.000 0.945 268 S CB -0.207 62.960 63.200 -0.055 0.000 0.908 268 S HN 0.732 nan 8.310 nan 0.000 0.496 269 M N 1.982 121.110 119.600 -0.787 0.000 2.342 269 M HA 0.456 4.934 4.480 -0.002 0.000 0.332 269 M C -0.858 175.029 176.300 -0.689 0.000 1.166 269 M CA -0.348 54.330 55.300 -1.038 0.000 1.086 269 M CB 1.102 32.520 32.600 -1.971 0.000 1.541 269 M HN -0.041 nan 8.290 nan 0.000 0.462 270 V N 3.094 122.667 119.914 -0.569 0.000 2.443 270 V HA 0.333 4.452 4.120 -0.002 0.000 0.293 270 V C -0.321 175.644 176.094 -0.216 0.000 1.021 270 V CA -0.831 61.240 62.300 -0.383 0.000 0.848 270 V CB 1.709 33.335 31.823 -0.328 0.000 0.998 270 V HN 0.777 nan 8.190 nan 0.000 0.424 271 Q N 3.187 122.860 119.800 -0.213 0.000 2.222 271 Q HA 0.724 5.063 4.340 -0.002 0.000 0.252 271 Q C -1.092 174.889 176.000 -0.032 0.000 0.926 271 Q CA -0.755 54.994 55.803 -0.090 0.000 0.899 271 Q CB 2.726 31.390 28.738 -0.124 0.000 1.250 271 Q HN 0.549 nan 8.270 nan 0.000 0.441 272 V N 1.538 121.486 119.914 0.057 0.000 2.407 272 V HA 0.426 4.545 4.120 -0.002 0.000 0.291 272 V C 0.428 176.491 176.094 -0.053 0.000 1.018 272 V CA -0.349 61.928 62.300 -0.038 0.000 0.842 272 V CB 1.079 32.829 31.823 -0.123 0.000 0.996 272 V HN 1.035 nan 8.190 nan 0.000 0.426 273 G N 2.649 111.402 108.800 -0.079 0.000 2.593 273 G HA2 0.063 4.021 3.960 -0.002 0.000 0.212 273 G HA3 0.063 4.021 3.960 -0.002 0.000 0.212 273 G C 1.265 176.116 174.900 -0.081 0.000 1.934 273 G CA 1.041 46.112 45.100 -0.048 0.000 0.861 273 G HN 0.533 nan 8.290 nan 0.000 0.629 274 T N 2.186 116.713 114.554 -0.044 0.000 2.592 274 T HA -0.235 4.114 4.350 -0.002 0.000 0.267 274 T C 2.697 177.307 174.700 -0.151 0.000 1.060 274 T CA 2.530 64.626 62.100 -0.007 0.000 1.167 274 T CB -0.749 68.163 68.868 0.074 0.000 0.863 274 T HN 0.462 nan 8.240 nan 0.000 0.431 275 A N 1.009 123.557 122.820 -0.455 0.000 1.917 275 A HA -0.096 4.223 4.320 -0.002 0.000 0.219 275 A C 2.287 179.691 177.584 -0.301 0.000 1.182 275 A CA 1.830 53.532 52.037 -0.558 0.000 0.633 275 A CB -0.838 17.616 19.000 -0.911 0.000 0.819 275 A HN 0.444 nan 8.150 nan 0.000 0.448 276 L N -0.643 120.407 121.223 -0.288 0.000 2.056 276 L HA -0.143 4.196 4.340 -0.002 0.000 0.207 276 L C 2.434 179.212 176.870 -0.153 0.000 1.078 276 L CA 2.697 57.382 54.840 -0.260 0.000 0.749 276 L CB -0.762 41.159 42.059 -0.230 0.000 0.901 276 L HN 0.459 nan 8.230 nan 0.000 0.433 277 Q N -0.190 119.539 119.800 -0.119 0.000 2.152 277 Q HA -0.228 4.111 4.340 -0.002 0.000 0.206 277 Q C 1.953 177.912 176.000 -0.069 0.000 0.985 277 Q CA 2.198 57.934 55.803 -0.111 0.000 0.863 277 Q CB -0.119 28.541 28.738 -0.130 0.000 0.904 277 Q HN 0.604 nan 8.270 nan 0.000 0.422 278 E N -0.439 119.743 120.200 -0.030 0.000 2.166 278 E HA -0.059 4.290 4.350 -0.002 0.000 0.192 278 E C 1.577 178.162 176.600 -0.024 0.000 0.967 278 E CA 0.859 57.263 56.400 0.007 0.000 0.840 278 E CB -0.086 29.652 29.700 0.064 0.000 0.795 278 E HN 0.600 nan 8.360 nan 0.000 0.470 279 E N 0.409 120.569 120.200 -0.067 0.000 2.250 279 E HA 0.117 4.466 4.350 -0.002 0.000 0.192 279 E C 0.384 176.929 176.600 -0.090 0.000 0.986 279 E CA 0.620 56.972 56.400 -0.080 0.000 0.849 279 E CB 0.373 30.002 29.700 -0.119 0.000 0.797 279 E HN 0.187 nan 8.360 nan 0.000 0.482 280 G N 0.765 109.501 108.800 -0.106 0.000 2.707 280 G HA2 -0.172 3.786 3.960 -0.002 0.000 0.686 280 G HA3 -0.172 3.786 3.960 -0.002 0.000 0.686 280 G C -1.885 172.950 174.900 -0.108 0.000 1.315 280 G CA -0.320 44.734 45.100 -0.076 0.000 0.832 280 G HN 0.032 nan 8.290 nan 0.000 0.573 281 P HA -0.143 nan 4.420 nan 0.000 0.222 281 P C 1.878 179.214 177.300 0.060 0.000 1.142 281 P CA 2.003 65.170 63.100 0.110 0.000 0.788 281 P CB -0.340 31.479 31.700 0.200 0.000 0.767 282 G N 0.684 109.472 108.800 -0.019 0.000 2.462 282 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.220 282 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.220 282 G C 1.529 176.366 174.900 -0.105 0.000 1.121 282 G CA 0.298 45.382 45.100 -0.027 0.000 0.758 282 G HN 0.337 nan 8.290 nan 0.000 0.559 283 I N -0.532 119.888 120.570 -0.249 0.000 2.315 283 I HA -0.227 3.942 4.170 -0.002 0.000 0.251 283 I C 2.277 178.134 176.117 -0.433 0.000 1.125 283 I CA 1.303 62.378 61.300 -0.375 0.000 1.392 283 I CB -0.075 37.608 38.000 -0.528 0.000 1.065 283 I HN 0.163 nan 8.210 nan 0.000 0.424 284 F N 0.928 120.771 119.950 -0.177 0.000 2.134 284 F HA -0.205 4.321 4.527 -0.002 0.000 0.299 284 F C 2.634 178.299 175.800 -0.225 0.000 1.097 284 F CA 1.875 59.728 58.000 -0.245 0.000 1.264 284 F CB -1.485 37.460 39.000 -0.092 0.000 1.001 284 F HN 0.036 nan 8.300 nan 0.000 0.479 285 T N -0.227 114.356 114.554 0.049 0.000 2.746 285 T HA -0.214 4.135 4.350 -0.002 0.000 0.267 285 T C 2.098 176.772 174.700 -0.044 0.000 1.039 285 T CA 1.508 63.622 62.100 0.023 0.000 1.142 285 T CB -0.295 68.590 68.868 0.029 0.000 0.866 285 T HN 0.168 nan 8.240 nan 0.000 0.444 286 R N 0.690 121.136 120.500 -0.091 0.000 2.073 286 R HA -0.011 4.328 4.340 -0.002 0.000 0.234 286 R C 2.395 178.603 176.300 -0.153 0.000 1.134 286 R CA 1.252 57.290 56.100 -0.103 0.000 0.952 286 R CB -0.482 29.751 30.300 -0.112 0.000 0.850 286 R HN 0.349 nan 8.270 nan 0.000 0.433 287 L N 0.407 121.442 121.223 -0.314 0.000 2.079 287 L HA -0.178 4.161 4.340 -0.002 0.000 0.210 287 L C 2.373 179.021 176.870 -0.371 0.000 1.081 287 L CA 1.629 56.168 54.840 -0.500 0.000 0.752 287 L CB -0.424 40.975 42.059 -1.100 0.000 0.896 287 L HN 0.344 nan 8.230 nan 0.000 0.433 288 E N -0.147 119.895 120.200 -0.262 0.000 2.072 288 E HA -0.202 4.146 4.350 -0.002 0.000 0.191 288 E C 1.825 178.506 176.600 0.134 0.000 0.985 288 E CA 1.154 57.649 56.400 0.157 0.000 0.801 288 E CB 0.032 29.846 29.700 0.191 0.000 0.750 288 E HN 0.435 nan 8.360 nan 0.000 0.452 289 D N 0.715 121.143 120.400 0.048 0.000 2.084 289 D HA -0.160 4.479 4.640 -0.002 0.000 0.194 289 D C 1.807 178.134 176.300 0.044 0.000 0.990 289 D CA 1.076 55.102 54.000 0.044 0.000 0.826 289 D CB -0.133 40.675 40.800 0.014 0.000 0.971 289 D HN 0.223 nan 8.370 nan 0.000 0.453 290 E N 0.199 120.414 120.200 0.024 0.000 2.058 290 E HA -0.185 4.164 4.350 -0.002 0.000 0.194 290 E C 2.106 178.747 176.600 0.068 0.000 0.997 290 E CA 0.463 56.879 56.400 0.028 0.000 0.801 290 E CB -0.120 29.588 29.700 0.013 0.000 0.746 290 E HN 0.075 nan 8.360 nan 0.000 0.450 291 L N 0.862 122.182 121.223 0.162 0.000 2.131 291 L HA -0.153 4.185 4.340 -0.002 0.000 0.210 291 L C 1.928 178.892 176.870 0.157 0.000 1.092 291 L CA 1.500 56.484 54.840 0.241 0.000 0.759 291 L CB -0.217 42.121 42.059 0.465 0.000 0.903 291 L HN 0.122 nan 8.230 nan 0.000 0.435 292 L N -0.987 120.319 121.223 0.138 0.000 2.072 292 L HA -0.142 4.197 4.340 -0.002 0.000 0.205 292 L C 2.469 179.360 176.870 0.035 0.000 1.079 292 L CA 1.092 55.993 54.840 0.101 0.000 0.752 292 L CB -0.492 41.628 42.059 0.102 0.000 0.906 292 L HN 0.300 nan 8.230 nan 0.000 0.436 293 E N 0.357 120.563 120.200 0.012 0.000 2.118 293 E HA -0.243 4.105 4.350 -0.002 0.000 0.195 293 E C 2.186 178.740 176.600 -0.077 0.000 0.992 293 E CA 1.384 57.769 56.400 -0.026 0.000 0.804 293 E CB -0.163 29.521 29.700 -0.027 0.000 0.741 293 E HN 0.485 nan 8.360 nan 0.000 0.458 294 I N 0.730 121.229 120.570 -0.120 0.000 2.133 294 I HA -0.285 3.884 4.170 -0.002 0.000 0.238 294 I C 2.564 178.520 176.117 -0.269 0.000 1.074 294 I CA 1.159 62.296 61.300 -0.272 0.000 1.342 294 I CB -0.241 37.487 38.000 -0.453 0.000 1.053 294 I HN 0.083 nan 8.210 nan 0.000 0.404 295 M N 0.405 119.910 119.600 -0.159 0.000 2.144 295 M HA -0.257 4.221 4.480 -0.002 0.000 0.260 295 M C 2.496 178.779 176.300 -0.028 0.000 1.067 295 M CA 1.963 57.252 55.300 -0.019 0.000 1.095 295 M CB -0.670 32.013 32.600 0.138 0.000 1.365 295 M HN 0.400 nan 8.290 nan 0.000 0.406 296 A N 0.754 123.551 122.820 -0.037 0.000 1.841 296 A HA -0.193 4.126 4.320 -0.002 0.000 0.216 296 A C 2.151 179.681 177.584 -0.090 0.000 1.199 296 A CA 1.796 53.809 52.037 -0.040 0.000 0.621 296 A CB -0.798 18.185 19.000 -0.028 0.000 0.835 296 A HN 0.411 nan 8.150 nan 0.000 0.445 297 R N -0.223 120.209 120.500 -0.113 0.000 2.133 297 R HA -0.197 4.142 4.340 -0.002 0.000 0.245 297 R C 1.985 178.181 176.300 -0.175 0.000 1.137 297 R CA 2.085 58.106 56.100 -0.131 0.000 0.947 297 R CB -0.406 29.808 30.300 -0.143 0.000 0.865 297 R HN 0.532 nan 8.270 nan 0.000 0.437 298 K N -0.749 119.504 120.400 -0.244 0.000 2.486 298 K HA 0.033 4.352 4.320 -0.002 0.000 0.194 298 K C 0.953 177.218 176.600 -0.557 0.000 1.033 298 K CA 0.579 56.633 56.287 -0.389 0.000 1.004 298 K CB 0.356 32.607 32.500 -0.414 0.000 0.798 298 K HN 0.476 nan 8.250 nan 0.000 0.495 299 G N 1.034 109.636 108.800 -0.330 0.000 2.147 299 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.244 299 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.244 299 G C -0.594 174.193 174.900 -0.189 0.000 1.005 299 G CA -0.170 44.785 45.100 -0.242 0.000 0.713 299 G HN 0.213 nan 8.290 nan 0.000 0.515 300 Y N 0.060 120.377 120.300 0.030 0.000 2.350 300 Y HA 0.556 5.105 4.550 -0.002 0.000 0.340 300 Y C 1.724 177.698 175.900 0.123 0.000 1.006 300 Y CA -0.907 57.260 58.100 0.112 0.000 1.166 300 Y CB 0.920 39.471 38.460 0.151 0.000 1.168 300 Y HN 0.107 nan 8.280 nan 0.000 0.502 301 R N 0.515 121.187 120.500 0.287 0.000 2.128 301 R HA 0.064 4.402 4.340 -0.002 0.000 0.211 301 R C 0.289 176.711 176.300 0.204 0.000 1.067 301 R CA 1.039 57.255 56.100 0.193 0.000 1.010 301 R CB 0.204 30.585 30.300 0.135 0.000 0.922 301 R HN 0.698 nan 8.270 nan 0.000 0.457 302 T N -2.438 112.254 114.554 0.230 0.000 2.924 302 T HA 0.249 4.598 4.350 -0.002 0.000 0.291 302 T C 0.825 175.617 174.700 0.154 0.000 1.045 302 T CA -0.904 61.293 62.100 0.161 0.000 1.015 302 T CB 1.715 70.639 68.868 0.093 0.000 1.103 302 T HN -0.259 nan 8.240 nan 0.000 0.496 303 L N 1.014 122.236 121.223 -0.003 0.000 2.046 303 L HA 0.025 4.364 4.340 -0.002 0.000 0.208 303 L C 2.738 179.269 176.870 -0.565 0.000 1.077 303 L CA 1.914 56.539 54.840 -0.357 0.000 0.747 303 L CB -1.564 40.298 42.059 -0.329 0.000 0.896 303 L HN 1.027 nan 8.230 nan 0.000 0.432 304 E N 0.103 120.147 120.200 -0.259 0.000 2.114 304 E HA -0.279 4.069 4.350 -0.002 0.000 0.199 304 E C 1.930 178.423 176.600 -0.179 0.000 1.008 304 E CA 1.664 57.944 56.400 -0.199 0.000 0.810 304 E CB -0.023 29.635 29.700 -0.070 0.000 0.739 304 E HN 0.517 nan 8.360 nan 0.000 0.456 305 E N -0.912 119.249 120.200 -0.065 0.000 2.187 305 E HA -0.216 4.133 4.350 -0.002 0.000 0.199 305 E C 1.403 177.972 176.600 -0.052 0.000 1.004 305 E CA 1.628 58.063 56.400 0.059 0.000 0.813 305 E CB -0.206 29.671 29.700 0.296 0.000 0.736 305 E HN 0.575 nan 8.360 nan 0.000 0.468 306 F N -1.354 118.333 119.950 -0.438 0.000 2.781 306 F HA 0.337 4.863 4.527 -0.001 0.000 0.322 306 F C 0.393 175.956 175.800 -0.396 0.000 1.108 306 F CA -0.803 56.866 58.000 -0.553 0.000 1.179 306 F CB -0.064 38.289 39.000 -1.078 0.000 1.072 306 F HN -0.339 nan 8.300 nan 0.000 0.545 307 R N 1.842 121.932 120.500 -0.683 0.000 2.351 307 R HA 0.395 4.734 4.340 -0.002 0.000 0.318 307 R C 1.185 177.214 176.300 -0.453 0.000 1.055 307 R CA 1.092 56.827 56.100 -0.609 0.000 0.968 307 R CB -0.078 29.913 30.300 -0.515 0.000 0.974 307 R HN 0.716 nan 8.270 nan 0.000 0.439 308 G N 4.332 112.781 108.800 -0.586 0.000 2.153 308 G HA2 -0.259 3.699 3.960 -0.002 0.000 0.252 308 G HA3 -0.259 3.699 3.960 -0.002 0.000 0.252 308 G C 0.392 175.201 174.900 -0.151 0.000 0.994 308 G CA 0.091 44.825 45.100 -0.609 0.000 0.698 308 G HN 0.603 nan 8.290 nan 0.000 0.521 309 R N -0.084 120.331 120.500 -0.142 0.000 2.426 309 R HA 0.288 4.627 4.340 -0.002 0.000 0.263 309 R C 1.174 177.462 176.300 -0.020 0.000 0.961 309 R CA 0.030 56.110 56.100 -0.032 0.000 1.086 309 R CB -0.629 29.672 30.300 0.001 0.000 1.186 309 R HN 0.719 nan 8.270 nan 0.000 0.537 310 V N 2.321 122.196 119.914 -0.065 0.000 2.644 310 V HA -0.097 4.022 4.120 -0.002 0.000 0.305 310 V C 0.097 176.192 176.094 0.002 0.000 1.053 310 V CA 0.218 62.491 62.300 -0.045 0.000 1.186 310 V CB 0.175 31.957 31.823 -0.069 0.000 0.895 310 V HN 0.247 nan 8.190 nan 0.000 0.490 311 K N 5.518 125.932 120.400 0.023 0.000 2.234 311 K HA 0.456 4.775 4.320 -0.002 0.000 0.282 311 K C 0.201 176.815 176.600 0.025 0.000 1.039 311 K CA -0.131 56.176 56.287 0.033 0.000 0.928 311 K CB 1.214 33.743 32.500 0.049 0.000 1.039 311 K HN 0.906 nan 8.250 nan 0.000 0.470 312 T N -0.370 114.198 114.554 0.022 0.000 2.952 312 T HA 0.551 4.900 4.350 -0.002 0.000 0.286 312 T C 0.518 175.231 174.700 0.021 0.000 1.024 312 T CA -0.907 61.205 62.100 0.019 0.000 1.029 312 T CB 0.801 69.678 68.868 0.015 0.000 1.094 312 T HN 0.333 nan 8.240 nan 0.000 0.515 313 I N 0.000 120.582 120.570 0.020 0.000 2.984 313 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 313 I CA 0.000 61.312 61.300 0.019 0.000 1.566 313 I CB 0.000 38.011 38.000 0.019 0.000 1.214 313 I HN 0.000 nan 8.210 nan 0.000 0.494