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 3m41_1_A DATA FIRST_RESID 5 DATA SEQUENCE RVDVMDVMNR LILAMDLMNR DDALRVTGEV REYIDTVKIG YPLVLSEGMD DATA SEQUENCE IIAEFRKRFG CRIIADFKVA DIPETNEKIC RATFKAGADA IIVHGFPGAD DATA SEQUENCE SVRACLNVAE EMGREVFLLT EMSHPGAEMF IQGAADEIAR MGVDLGVKNY DATA SEQUENCE VGPSTRPERL SRLREIIGQD SFLISPXXXX XXXXXXXTLR FADAIIVGRS DATA SEQUENCE IYLADNPAAA AAGIIESI 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.318 176.300 0.029 0.000 0.893 5 R CA 0.000 56.135 56.100 0.059 0.000 0.921 5 R CB 0.000 30.351 30.300 0.084 0.000 0.687 6 V N 1.571 121.493 119.914 0.013 0.000 2.407 6 V HA -0.187 3.942 4.120 0.016 0.000 0.248 6 V C 1.370 177.450 176.094 -0.024 0.000 1.055 6 V CA 2.769 65.066 62.300 -0.005 0.000 1.049 6 V CB -0.019 31.801 31.823 -0.004 0.000 0.662 6 V HN 0.802 nan 8.190 nan 0.000 0.455 7 D N 0.234 120.622 120.400 -0.021 0.000 2.340 7 D HA 0.030 4.680 4.640 0.016 0.000 0.220 7 D C 0.522 176.781 176.300 -0.069 0.000 1.039 7 D CA 0.842 54.819 54.000 -0.038 0.000 0.866 7 D CB -0.274 40.511 40.800 -0.024 0.000 0.913 7 D HN 0.489 nan 8.370 nan 0.000 0.523 8 V N -2.243 117.619 119.914 -0.086 0.000 3.019 8 V HA 0.558 4.688 4.120 0.016 0.000 0.317 8 V C 0.570 176.479 176.094 -0.309 0.000 1.094 8 V CA -1.547 60.635 62.300 -0.197 0.000 1.000 8 V CB 1.627 33.366 31.823 -0.140 0.000 1.060 8 V HN 0.111 nan 8.190 nan 0.000 0.443 9 M N 0.552 119.835 119.600 -0.528 0.000 2.250 9 M HA 0.382 4.872 4.480 0.016 0.000 0.337 9 M C -0.696 175.374 176.300 -0.383 0.000 1.161 9 M CA 0.535 55.573 55.300 -0.435 0.000 1.088 9 M CB -0.313 32.039 32.600 -0.414 0.000 1.639 9 M HN 0.607 nan 8.290 nan 0.000 0.447 10 D N 3.526 123.834 120.400 -0.153 0.000 2.316 10 D HA 0.398 5.047 4.640 0.016 0.000 0.245 10 D C -0.866 175.441 176.300 0.013 0.000 1.171 10 D CA -0.179 53.800 54.000 -0.034 0.000 0.856 10 D CB 1.468 42.263 40.800 -0.008 0.000 1.090 10 D HN 0.461 nan 8.370 nan 0.000 0.476 11 V N 4.317 124.294 119.914 0.106 0.000 2.350 11 V HA 0.206 4.335 4.120 0.016 0.000 0.276 11 V C 0.534 176.694 176.094 0.111 0.000 1.028 11 V CA -0.782 61.599 62.300 0.135 0.000 0.860 11 V CB 1.403 33.376 31.823 0.251 0.000 0.990 11 V HN 0.533 nan 8.190 nan 0.000 0.453 12 M N 5.766 125.415 119.600 0.082 0.000 2.260 12 M HA 0.120 4.610 4.480 0.016 0.000 0.348 12 M C 1.002 177.351 176.300 0.082 0.000 1.342 12 M CA 0.698 56.043 55.300 0.074 0.000 1.040 12 M CB -0.224 32.415 32.600 0.065 0.000 1.810 12 M HN 0.813 nan 8.290 nan 0.000 0.453 13 N N 3.399 122.144 118.700 0.075 0.000 2.732 13 N HA -0.243 4.507 4.740 0.016 0.000 0.250 13 N C -0.551 174.996 175.510 0.062 0.000 1.097 13 N CA 1.498 54.588 53.050 0.067 0.000 0.812 13 N CB -1.044 37.489 38.487 0.077 0.000 1.148 13 N HN 0.916 nan 8.380 nan 0.000 0.572 14 R N -2.471 118.077 120.500 0.080 0.000 3.758 14 R HA -0.217 4.133 4.340 0.016 0.000 0.299 14 R C -0.389 175.949 176.300 0.063 0.000 1.182 14 R CA 1.004 57.153 56.100 0.082 0.000 0.809 14 R CB -1.799 28.535 30.300 0.056 0.000 1.249 14 R HN 0.300 nan 8.270 nan 0.000 0.497 15 L N 0.896 122.159 121.223 0.067 0.000 2.372 15 L HA 0.522 4.872 4.340 0.016 0.000 0.274 15 L C -0.446 176.458 176.870 0.056 0.000 0.988 15 L CA -0.623 54.247 54.840 0.051 0.000 0.833 15 L CB 1.550 43.636 42.059 0.044 0.000 1.236 15 L HN 0.102 nan 8.230 nan 0.000 0.410 16 I N 5.397 125.993 120.570 0.043 0.000 2.336 16 I HA 0.276 4.455 4.170 0.016 0.000 0.292 16 I C -0.552 175.577 176.117 0.020 0.000 0.991 16 I CA -0.840 60.477 61.300 0.028 0.000 1.227 16 I CB 1.696 39.702 38.000 0.010 0.000 1.366 16 I HN 0.483 nan 8.210 nan 0.000 0.466 17 L N 7.415 128.650 121.223 0.021 0.000 2.315 17 L HA 0.425 4.774 4.340 0.016 0.000 0.283 17 L C 0.429 177.310 176.870 0.019 0.000 1.089 17 L CA 0.098 54.959 54.840 0.036 0.000 0.833 17 L CB 0.778 42.861 42.059 0.039 0.000 1.170 17 L HN 0.686 nan 8.230 nan 0.000 0.442 18 A N 6.374 129.229 122.820 0.058 0.000 2.539 18 A HA 0.367 4.697 4.320 0.016 0.000 0.306 18 A C 0.153 177.781 177.584 0.074 0.000 1.392 18 A CA -0.465 51.601 52.037 0.049 0.000 1.060 18 A CB -0.570 18.478 19.000 0.081 0.000 1.134 18 A HN 0.761 nan 8.150 nan 0.000 0.542 19 M N 2.932 122.502 119.600 -0.051 0.000 2.725 19 M HA 0.232 4.721 4.480 0.016 0.000 0.322 19 M C -0.553 175.603 176.300 -0.240 0.000 1.393 19 M CA -0.677 54.538 55.300 -0.141 0.000 1.452 19 M CB -0.457 32.094 32.600 -0.082 0.000 1.242 19 M HN 0.491 nan 8.290 nan 0.000 0.487 20 D N 3.105 123.248 120.400 -0.428 0.000 2.340 20 D HA 0.156 4.805 4.640 0.016 0.000 0.217 20 D C 0.184 176.279 176.300 -0.341 0.000 1.081 20 D CA 0.227 54.052 54.000 -0.292 0.000 0.842 20 D CB 0.128 40.867 40.800 -0.101 0.000 0.934 20 D HN 0.489 nan 8.370 nan 0.000 0.511 21 L N 0.491 121.423 121.223 -0.486 0.000 2.483 21 L HA 0.127 4.477 4.340 0.016 0.000 0.276 21 L C 1.698 178.509 176.870 -0.098 0.000 1.213 21 L CA 0.164 54.847 54.840 -0.261 0.000 0.843 21 L CB 0.688 42.614 42.059 -0.222 0.000 1.107 21 L HN -0.211 nan 8.230 nan 0.000 0.487 22 M N 1.399 120.974 119.600 -0.042 0.000 2.337 22 M HA 0.089 4.578 4.480 0.016 0.000 0.256 22 M C 0.062 176.373 176.300 0.018 0.000 1.075 22 M CA 0.039 55.337 55.300 -0.004 0.000 1.024 22 M CB 0.051 32.652 32.600 0.001 0.000 1.429 22 M HN 0.645 nan 8.290 nan 0.000 0.497 23 N N 0.724 119.436 118.700 0.019 0.000 2.361 23 N HA 0.209 4.958 4.740 0.016 0.000 0.302 23 N C 0.194 175.733 175.510 0.048 0.000 1.074 23 N CA -0.388 52.681 53.050 0.031 0.000 0.850 23 N CB 1.715 40.217 38.487 0.023 0.000 1.228 23 N HN 0.100 nan 8.380 nan 0.000 0.491 24 R N 1.525 122.058 120.500 0.054 0.000 2.081 24 R HA -0.155 4.195 4.340 0.016 0.000 0.235 24 R C 0.339 176.662 176.300 0.038 0.000 1.131 24 R CA 1.744 57.883 56.100 0.065 0.000 0.960 24 R CB -0.095 30.237 30.300 0.052 0.000 0.856 24 R HN 0.588 nan 8.270 nan 0.000 0.436 25 D N 0.708 121.123 120.400 0.025 0.000 2.092 25 D HA -0.162 4.488 4.640 0.016 0.000 0.193 25 D C 1.524 177.839 176.300 0.025 0.000 0.994 25 D CA 1.456 55.466 54.000 0.017 0.000 0.828 25 D CB -0.445 40.364 40.800 0.015 0.000 0.963 25 D HN 0.287 nan 8.370 nan 0.000 0.450 26 D N 0.461 120.879 120.400 0.031 0.000 2.117 26 D HA -0.084 4.565 4.640 0.016 0.000 0.197 26 D C 2.028 178.353 176.300 0.042 0.000 0.987 26 D CA 1.317 55.338 54.000 0.035 0.000 0.829 26 D CB -0.390 40.428 40.800 0.030 0.000 0.961 26 D HN 0.142 nan 8.370 nan 0.000 0.460 27 A N 0.707 123.561 122.820 0.057 0.000 1.877 27 A HA -0.128 4.202 4.320 0.016 0.000 0.216 27 A C 2.402 180.041 177.584 0.091 0.000 1.186 27 A CA 1.007 53.113 52.037 0.116 0.000 0.620 27 A CB -0.794 18.348 19.000 0.237 0.000 0.822 27 A HN 0.205 nan 8.150 nan 0.000 0.443 28 L N -1.304 119.930 121.223 0.019 0.000 2.056 28 L HA -0.140 4.210 4.340 0.016 0.000 0.207 28 L C 2.815 179.751 176.870 0.110 0.000 1.078 28 L CA 1.648 56.501 54.840 0.021 0.000 0.749 28 L CB -0.489 41.540 42.059 -0.051 0.000 0.901 28 L HN 0.470 nan 8.230 nan 0.000 0.433 29 R N 0.178 120.713 120.500 0.058 0.000 2.062 29 R HA -0.127 4.222 4.340 0.016 0.000 0.231 29 R C 2.222 178.546 176.300 0.040 0.000 1.136 29 R CA 1.568 57.701 56.100 0.054 0.000 0.948 29 R CB -0.190 30.134 30.300 0.040 0.000 0.845 29 R HN 0.120 nan 8.270 nan 0.000 0.430 30 V N 0.639 120.575 119.914 0.037 0.000 2.427 30 V HA -0.200 3.930 4.120 0.016 0.000 0.248 30 V C 2.201 178.290 176.094 -0.008 0.000 1.051 30 V CA 2.208 64.533 62.300 0.041 0.000 1.048 30 V CB -0.505 31.368 31.823 0.084 0.000 0.666 30 V HN 0.484 nan 8.190 nan 0.000 0.456 31 T N 0.419 114.927 114.554 -0.077 0.000 2.788 31 T HA -0.115 4.245 4.350 0.016 0.000 0.268 31 T C 1.931 176.382 174.700 -0.416 0.000 1.044 31 T CA 1.507 63.436 62.100 -0.285 0.000 1.139 31 T CB -0.576 68.003 68.868 -0.481 0.000 0.867 31 T HN 0.625 nan 8.240 nan 0.000 0.454 32 G N 1.387 110.054 108.800 -0.222 0.000 2.418 32 G HA2 -0.196 3.774 3.960 0.016 0.000 0.217 32 G HA3 -0.196 3.774 3.960 0.016 0.000 0.217 32 G C 1.402 176.285 174.900 -0.027 0.000 1.158 32 G CA 0.624 45.718 45.100 -0.011 0.000 0.771 32 G HN 0.527 nan 8.290 nan 0.000 0.545 33 E N -0.190 120.003 120.200 -0.012 0.000 2.204 33 E HA -0.062 4.297 4.350 0.016 0.000 0.195 33 E C 2.186 178.797 176.600 0.018 0.000 0.990 33 E CA 1.191 57.599 56.400 0.014 0.000 0.821 33 E CB 0.005 29.728 29.700 0.039 0.000 0.750 33 E HN 0.525 nan 8.360 nan 0.000 0.477 34 V N -1.001 118.910 119.914 -0.005 0.000 3.176 34 V HA 0.184 4.314 4.120 0.016 0.000 0.332 34 V C 1.663 177.716 176.094 -0.068 0.000 1.414 34 V CA -0.193 62.142 62.300 0.057 0.000 1.133 34 V CB -0.039 31.864 31.823 0.132 0.000 1.088 34 V HN 0.119 nan 8.190 nan 0.000 0.473 35 R N 2.308 122.716 120.500 -0.152 0.000 2.152 35 R HA -0.150 4.200 4.340 0.016 0.000 0.232 35 R C 1.756 177.957 176.300 -0.165 0.000 1.117 35 R CA 1.903 57.910 56.100 -0.155 0.000 0.981 35 R CB -0.578 29.677 30.300 -0.074 0.000 0.870 35 R HN 0.772 nan 8.270 nan 0.000 0.451 36 E N 0.064 120.050 120.200 -0.356 0.000 2.427 36 E HA -0.152 4.208 4.350 0.016 0.000 0.196 36 E C 0.532 176.920 176.600 -0.352 0.000 1.028 36 E CA 0.656 56.807 56.400 -0.415 0.000 0.864 36 E CB -0.095 29.255 29.700 -0.585 0.000 0.813 36 E HN 0.533 nan 8.360 nan 0.000 0.514 37 Y N 1.050 121.354 120.300 0.006 0.000 2.449 37 Y HA 0.290 4.849 4.550 0.016 0.000 0.254 37 Y C 0.727 176.634 175.900 0.010 0.000 1.140 37 Y CA -0.813 57.291 58.100 0.008 0.000 1.272 37 Y CB 0.402 38.864 38.460 0.003 0.000 1.114 37 Y HN 0.106 nan 8.280 nan 0.000 0.525 38 I N -3.008 117.626 120.570 0.107 0.000 2.722 38 I HA 0.461 4.641 4.170 0.016 0.000 0.295 38 I C -0.280 175.866 176.117 0.049 0.000 1.161 38 I CA -0.882 60.465 61.300 0.078 0.000 1.032 38 I CB 2.257 40.298 38.000 0.068 0.000 1.244 38 I HN -0.097 nan 8.210 nan 0.000 0.421 39 D N 1.799 122.232 120.400 0.056 0.000 2.503 39 D HA 0.165 4.815 4.640 0.016 0.000 0.218 39 D C -0.393 175.941 176.300 0.056 0.000 1.183 39 D CA 0.014 54.048 54.000 0.057 0.000 0.827 39 D CB 0.545 41.377 40.800 0.053 0.000 1.034 39 D HN 0.540 nan 8.370 nan 0.000 0.510 40 T N 0.369 114.951 114.554 0.048 0.000 2.881 40 T HA 0.515 4.875 4.350 0.016 0.000 0.291 40 T C -0.830 173.873 174.700 0.005 0.000 0.990 40 T CA -0.534 61.584 62.100 0.031 0.000 0.976 40 T CB 2.297 71.192 68.868 0.045 0.000 0.970 40 T HN -0.127 nan 8.240 nan 0.000 0.438 41 V N 3.442 123.340 119.914 -0.027 0.000 2.540 41 V HA 0.537 4.666 4.120 0.016 0.000 0.302 41 V C -0.076 175.927 176.094 -0.153 0.000 1.035 41 V CA -1.008 61.246 62.300 -0.076 0.000 0.873 41 V CB 2.092 33.871 31.823 -0.074 0.000 0.992 41 V HN 0.721 nan 8.190 nan 0.000 0.428 42 K N 4.574 124.880 120.400 -0.157 0.000 2.213 42 K HA 0.720 5.049 4.320 0.016 0.000 0.270 42 K C -1.018 175.451 176.600 -0.219 0.000 1.002 42 K CA -0.525 55.644 56.287 -0.197 0.000 0.868 42 K CB 1.179 33.580 32.500 -0.166 0.000 1.093 42 K HN 0.694 nan 8.250 nan 0.000 0.454 43 I N 0.363 120.778 120.570 -0.258 0.000 2.740 43 I HA 0.721 4.901 4.170 0.016 0.000 0.303 43 I C -0.115 175.929 176.117 -0.121 0.000 1.044 43 I CA -0.532 60.634 61.300 -0.224 0.000 1.064 43 I CB 2.161 39.973 38.000 -0.313 0.000 1.249 43 I HN 0.565 nan 8.210 nan 0.000 0.433 44 G N 2.226 111.009 108.800 -0.028 0.000 3.042 44 G HA2 0.389 4.359 3.960 0.016 0.000 0.278 44 G HA3 0.389 4.359 3.960 0.016 0.000 0.278 44 G C -0.281 174.673 174.900 0.090 0.000 1.371 44 G CA -0.634 44.495 45.100 0.048 0.000 1.009 44 G HN 0.722 nan 8.290 nan 0.000 0.523 45 Y N 0.365 120.686 120.300 0.035 0.000 2.224 45 Y HA -0.082 4.477 4.550 0.016 0.000 0.289 45 Y C 0.098 175.951 175.900 -0.078 0.000 1.146 45 Y CA 1.473 59.488 58.100 -0.141 0.000 1.182 45 Y CB -0.496 37.828 38.460 -0.227 0.000 0.983 45 Y HN 0.328 nan 8.280 nan 0.000 0.524 46 P HA -0.218 nan 4.420 nan 0.000 0.215 46 P C 1.590 178.917 177.300 0.045 0.000 1.153 46 P CA 1.252 64.384 63.100 0.054 0.000 0.853 46 P CB -0.027 31.692 31.700 0.031 0.000 0.788 47 L N 0.155 121.405 121.223 0.045 0.000 2.005 47 L HA -0.109 4.241 4.340 0.016 0.000 0.207 47 L C 2.215 179.131 176.870 0.075 0.000 1.072 47 L CA 1.764 56.635 54.840 0.051 0.000 0.744 47 L CB -1.374 40.708 42.059 0.038 0.000 0.895 47 L HN -0.103 nan 8.230 nan 0.000 0.433 48 V N -2.786 117.187 119.914 0.099 0.000 2.548 48 V HA -0.173 3.956 4.120 0.016 0.000 0.249 48 V C 2.321 178.459 176.094 0.073 0.000 1.055 48 V CA 1.644 64.012 62.300 0.112 0.000 1.065 48 V CB -0.921 31.007 31.823 0.176 0.000 0.681 48 V HN 0.441 nan 8.190 nan 0.000 0.462 49 L N 0.571 121.825 121.223 0.052 0.000 2.156 49 L HA -0.047 4.302 4.340 0.016 0.000 0.208 49 L C 2.794 179.666 176.870 0.003 0.000 1.095 49 L CA 1.624 56.461 54.840 -0.004 0.000 0.770 49 L CB -0.607 41.419 42.059 -0.054 0.000 0.914 49 L HN 0.337 nan 8.230 nan 0.000 0.439 50 S N -0.726 114.985 115.700 0.019 0.000 2.395 50 S HA -0.067 4.413 4.470 0.016 0.000 0.225 50 S C 1.640 176.256 174.600 0.027 0.000 1.027 50 S CA 0.947 59.157 58.200 0.017 0.000 0.965 50 S CB 0.062 63.274 63.200 0.021 0.000 0.812 50 S HN 0.391 nan 8.310 nan 0.000 0.482 51 E N -0.058 120.168 120.200 0.044 0.000 2.490 51 E HA 0.334 4.694 4.350 0.016 0.000 0.209 51 E C 0.804 177.438 176.600 0.055 0.000 0.971 51 E CA 0.318 56.749 56.400 0.052 0.000 0.988 51 E CB 0.879 30.623 29.700 0.074 0.000 1.029 51 E HN 0.406 nan 8.360 nan 0.000 0.496 52 G N 1.734 110.567 108.800 0.056 0.000 2.712 52 G HA2 -0.191 3.779 3.960 0.016 0.000 0.686 52 G HA3 -0.191 3.779 3.960 0.016 0.000 0.686 52 G C 0.520 175.471 174.900 0.085 0.000 1.181 52 G CA -0.217 44.917 45.100 0.058 0.000 0.762 52 G HN -0.081 nan 8.290 nan 0.000 0.641 53 M N 0.508 120.160 119.600 0.087 0.000 2.460 53 M HA -0.030 4.459 4.480 0.016 0.000 0.263 53 M C 1.823 178.186 176.300 0.106 0.000 1.071 53 M CA 1.436 56.805 55.300 0.115 0.000 1.096 53 M CB -0.822 31.847 32.600 0.116 0.000 1.408 53 M HN 0.618 nan 8.290 nan 0.000 0.463 54 D N 0.560 121.011 120.400 0.086 0.000 2.265 54 D HA -0.109 4.540 4.640 0.016 0.000 0.208 54 D C 1.849 178.212 176.300 0.106 0.000 0.977 54 D CA 0.661 54.709 54.000 0.080 0.000 0.871 54 D CB -0.261 40.573 40.800 0.057 0.000 0.925 54 D HN 0.392 nan 8.370 nan 0.000 0.485 55 I N 0.264 120.917 120.570 0.137 0.000 2.567 55 I HA -0.215 3.964 4.170 0.016 0.000 0.257 55 I C 1.894 178.197 176.117 0.309 0.000 1.184 55 I CA 0.613 62.044 61.300 0.218 0.000 1.451 55 I CB 0.154 38.306 38.000 0.254 0.000 1.089 55 I HN -0.051 nan 8.210 nan 0.000 0.441 56 I N 0.617 121.302 120.570 0.192 0.000 2.142 56 I HA -0.294 3.885 4.170 0.016 0.000 0.240 56 I C 2.722 178.945 176.117 0.175 0.000 1.078 56 I CA 1.401 62.790 61.300 0.149 0.000 1.343 56 I CB -0.606 37.437 38.000 0.072 0.000 1.046 56 I HN 0.237 nan 8.210 nan 0.000 0.405 57 A N 0.029 122.925 122.820 0.127 0.000 1.940 57 A HA -0.252 4.077 4.320 0.016 0.000 0.219 57 A C 2.270 179.908 177.584 0.090 0.000 1.176 57 A CA 1.718 53.811 52.037 0.094 0.000 0.631 57 A CB -0.625 18.412 19.000 0.063 0.000 0.814 57 A HN 0.446 nan 8.150 nan 0.000 0.446 58 E N -1.191 119.070 120.200 0.101 0.000 2.058 58 E HA -0.202 4.157 4.350 0.016 0.000 0.194 58 E C 1.711 178.299 176.600 -0.019 0.000 0.997 58 E CA 1.398 57.807 56.400 0.016 0.000 0.801 58 E CB -0.247 29.454 29.700 0.002 0.000 0.746 58 E HN 0.673 nan 8.360 nan 0.000 0.450 59 F N 0.879 120.848 119.950 0.031 0.000 2.095 59 F HA -0.182 4.355 4.527 0.016 0.000 0.298 59 F C 2.593 178.457 175.800 0.106 0.000 1.104 59 F CA 1.452 59.545 58.000 0.154 0.000 1.232 59 F CB -0.190 38.942 39.000 0.220 0.000 0.987 59 F HN -0.085 nan 8.300 nan 0.000 0.475 60 R N -0.033 120.623 120.500 0.260 0.000 2.096 60 R HA -0.181 4.169 4.340 0.016 0.000 0.235 60 R C 2.168 178.507 176.300 0.064 0.000 1.127 60 R CA 1.602 57.796 56.100 0.156 0.000 0.968 60 R CB -0.366 29.999 30.300 0.109 0.000 0.861 60 R HN 0.260 nan 8.270 nan 0.000 0.440 61 K N 0.879 121.280 120.400 0.002 0.000 2.076 61 K HA -0.054 4.275 4.320 0.016 0.000 0.204 61 K C 2.057 178.570 176.600 -0.144 0.000 1.051 61 K CA 0.901 57.155 56.287 -0.055 0.000 0.949 61 K CB 0.185 32.650 32.500 -0.057 0.000 0.726 61 K HN 0.021 nan 8.250 nan 0.000 0.443 62 R N -0.869 119.445 120.500 -0.309 0.000 2.115 62 R HA -0.019 4.330 4.340 0.016 0.000 0.226 62 R C 1.477 177.437 176.300 -0.567 0.000 1.100 62 R CA 1.265 57.022 56.100 -0.571 0.000 0.980 62 R CB 0.036 29.747 30.300 -0.982 0.000 0.875 62 R HN 0.254 nan 8.270 nan 0.000 0.445 63 F N -1.506 118.436 119.950 -0.014 0.000 2.724 63 F HA 0.316 4.852 4.527 0.016 0.000 0.306 63 F C 1.349 177.161 175.800 0.020 0.000 1.100 63 F CA 0.090 58.092 58.000 0.003 0.000 1.255 63 F CB 0.913 39.932 39.000 0.032 0.000 1.072 63 F HN 0.095 nan 8.300 nan 0.000 0.589 64 G N 1.488 110.379 108.800 0.150 0.000 2.179 64 G HA2 -0.328 3.642 3.960 0.016 0.000 0.257 64 G HA3 -0.328 3.642 3.960 0.016 0.000 0.257 64 G C 0.234 175.207 174.900 0.123 0.000 1.010 64 G CA 0.111 45.273 45.100 0.104 0.000 0.736 64 G HN 0.541 nan 8.290 nan 0.000 0.513 65 C N -1.161 118.248 119.300 0.182 0.000 2.351 65 C HA 0.883 5.353 4.460 0.016 0.000 0.359 65 C C 1.038 176.092 174.990 0.107 0.000 1.193 65 C CA -1.622 57.485 59.018 0.149 0.000 2.270 65 C CB 1.267 29.122 27.740 0.192 0.000 2.369 65 C HN 0.749 nan 8.230 nan 0.000 0.553 66 R N 1.578 122.117 120.500 0.065 0.000 2.543 66 R HA 0.488 4.837 4.340 0.016 0.000 0.277 66 R C -0.788 175.520 176.300 0.013 0.000 1.074 66 R CA -0.233 55.887 56.100 0.034 0.000 1.076 66 R CB 0.309 30.621 30.300 0.020 0.000 0.993 66 R HN 0.787 nan 8.270 nan 0.000 0.459 67 I N 6.313 126.876 120.570 -0.012 0.000 2.406 67 I HA 0.292 4.472 4.170 0.016 0.000 0.290 67 I C -0.084 175.967 176.117 -0.110 0.000 0.999 67 I CA -0.752 60.500 61.300 -0.079 0.000 1.124 67 I CB 1.728 39.677 38.000 -0.085 0.000 1.289 67 I HN 0.629 nan 8.210 nan 0.000 0.441 68 I N 5.304 125.767 120.570 -0.178 0.000 2.330 68 I HA 0.380 4.559 4.170 0.016 0.000 0.289 68 I C 0.576 176.488 176.117 -0.343 0.000 1.001 68 I CA -0.600 60.556 61.300 -0.240 0.000 1.193 68 I CB 1.738 39.541 38.000 -0.329 0.000 1.345 68 I HN 0.601 nan 8.210 nan 0.000 0.461 69 A N 4.609 127.155 122.820 -0.456 0.000 2.343 69 A HA 0.167 4.496 4.320 0.016 0.000 0.305 69 A C -0.012 177.126 177.584 -0.743 0.000 1.308 69 A CA -0.310 51.209 52.037 -0.862 0.000 0.949 69 A CB -0.085 18.052 19.000 -1.439 0.000 1.148 69 A HN 0.680 nan 8.150 nan 0.000 0.545 70 D N 3.040 123.166 120.400 -0.458 0.000 2.558 70 D HA 0.186 4.836 4.640 0.016 0.000 0.221 70 D C 0.077 176.350 176.300 -0.045 0.000 1.143 70 D CA 0.023 53.888 54.000 -0.226 0.000 1.010 70 D CB -0.609 40.100 40.800 -0.153 0.000 1.068 70 D HN 0.568 nan 8.370 nan 0.000 0.511 71 F N 1.112 120.837 119.950 -0.374 0.000 2.695 71 F HA 0.131 4.668 4.527 0.016 0.000 0.303 71 F C 1.145 176.873 175.800 -0.121 0.000 1.091 71 F CA -0.727 56.954 58.000 -0.531 0.000 1.300 71 F CB 0.320 38.986 39.000 -0.556 0.000 1.071 71 F HN -0.007 nan 8.300 nan 0.000 0.578 72 K N 1.681 122.117 120.400 0.060 0.000 3.311 72 K HA -0.184 4.145 4.320 0.016 0.000 0.270 72 K C -0.385 176.331 176.600 0.194 0.000 0.927 72 K CA -0.208 56.083 56.287 0.006 0.000 0.706 72 K CB -1.586 30.901 32.500 -0.022 0.000 1.418 72 K HN 0.021 nan 8.250 nan 0.000 0.459 73 V N 0.471 120.484 119.914 0.166 0.000 2.557 73 V HA 0.090 4.220 4.120 0.016 0.000 0.301 73 V C 1.121 177.345 176.094 0.216 0.000 1.026 73 V CA 1.205 63.620 62.300 0.191 0.000 1.137 73 V CB 1.063 32.965 31.823 0.132 0.000 0.917 73 V HN 0.572 nan 8.190 nan 0.000 0.484 74 A N 3.706 126.641 122.820 0.192 0.000 3.106 74 A HA 0.399 4.729 4.320 0.016 0.000 0.227 74 A C -0.170 177.472 177.584 0.096 0.000 0.920 74 A CA -0.413 51.726 52.037 0.169 0.000 1.088 74 A CB 0.023 19.128 19.000 0.174 0.000 1.233 74 A HN 0.724 nan 8.150 nan 0.000 0.503 75 D N 0.038 120.488 120.400 0.084 0.000 2.650 75 D HA 0.524 5.174 4.640 0.016 0.000 0.255 75 D C 0.506 176.834 176.300 0.047 0.000 1.135 75 D CA -0.359 53.672 54.000 0.053 0.000 1.099 75 D CB 1.532 42.358 40.800 0.042 0.000 1.273 75 D HN 0.461 nan 8.370 nan 0.000 0.628 76 I N -1.847 118.743 120.570 0.032 0.000 3.060 76 I HA 0.200 4.379 4.170 0.016 0.000 0.285 76 I C -1.805 174.331 176.117 0.031 0.000 1.190 76 I CA -1.317 59.999 61.300 0.028 0.000 1.363 76 I CB 0.298 38.309 38.000 0.018 0.000 1.396 76 I HN 0.111 nan 8.210 nan 0.000 0.607 77 P HA -0.222 nan 4.420 nan 0.000 0.215 77 P C 1.420 178.738 177.300 0.029 0.000 1.157 77 P CA 1.705 64.823 63.100 0.030 0.000 0.874 77 P CB 0.048 31.763 31.700 0.025 0.000 0.790 78 E N -1.145 119.069 120.200 0.023 0.000 2.077 78 E HA -0.152 4.208 4.350 0.016 0.000 0.193 78 E C 1.546 178.160 176.600 0.022 0.000 0.989 78 E CA 1.641 58.054 56.400 0.022 0.000 0.800 78 E CB -0.397 29.313 29.700 0.016 0.000 0.746 78 E HN 0.126 nan 8.360 nan 0.000 0.452 79 T N 0.864 115.431 114.554 0.022 0.000 2.812 79 T HA -0.082 4.278 4.350 0.016 0.000 0.264 79 T C 1.544 176.262 174.700 0.029 0.000 1.042 79 T CA 1.082 63.195 62.100 0.021 0.000 1.140 79 T CB -0.287 68.592 68.868 0.017 0.000 0.870 79 T HN 0.167 nan 8.240 nan 0.000 0.445 80 N N 1.369 120.091 118.700 0.037 0.000 2.104 80 N HA -0.097 4.653 4.740 0.016 0.000 0.190 80 N C 1.865 177.395 175.510 0.033 0.000 1.024 80 N CA 1.153 54.230 53.050 0.043 0.000 0.853 80 N CB -0.291 38.227 38.487 0.052 0.000 1.008 80 N HN 0.572 nan 8.380 nan 0.000 0.424 81 E N 0.637 120.858 120.200 0.035 0.000 2.070 81 E HA -0.182 4.178 4.350 0.016 0.000 0.197 81 E C 1.775 178.392 176.600 0.028 0.000 1.004 81 E CA 1.205 57.628 56.400 0.037 0.000 0.805 81 E CB -0.084 29.639 29.700 0.039 0.000 0.744 81 E HN 0.411 nan 8.360 nan 0.000 0.451 82 K N 0.431 120.846 120.400 0.024 0.000 2.097 82 K HA -0.087 4.242 4.320 0.016 0.000 0.205 82 K C 2.193 178.801 176.600 0.013 0.000 1.050 82 K CA 0.942 57.241 56.287 0.021 0.000 0.938 82 K CB -0.092 32.419 32.500 0.019 0.000 0.718 82 K HN 0.118 nan 8.250 nan 0.000 0.442 83 I N 0.806 121.386 120.570 0.016 0.000 2.179 83 I HA -0.358 3.822 4.170 0.016 0.000 0.242 83 I C 2.395 178.486 176.117 -0.044 0.000 1.088 83 I CA 0.997 62.315 61.300 0.029 0.000 1.357 83 I CB -0.374 37.671 38.000 0.075 0.000 1.051 83 I HN 0.256 nan 8.210 nan 0.000 0.409 84 C N 0.214 119.445 119.300 -0.116 0.000 2.429 84 C HA -0.167 4.303 4.460 0.016 0.000 0.277 84 C C 2.976 177.739 174.990 -0.379 0.000 1.262 84 C CA 0.913 59.701 59.018 -0.383 0.000 1.733 84 C CB -1.179 26.425 27.740 -0.226 0.000 2.010 84 C HN 0.452 nan 8.230 nan 0.000 0.483 85 R N 1.033 121.492 120.500 -0.068 0.000 2.073 85 R HA -0.125 4.225 4.340 0.016 0.000 0.234 85 R C 2.250 178.571 176.300 0.035 0.000 1.134 85 R CA 1.766 57.899 56.100 0.055 0.000 0.952 85 R CB -0.422 29.922 30.300 0.072 0.000 0.850 85 R HN 0.481 nan 8.270 nan 0.000 0.433 86 A N -0.233 122.592 122.820 0.008 0.000 1.933 86 A HA -0.135 4.194 4.320 0.016 0.000 0.218 86 A C 2.145 179.751 177.584 0.035 0.000 1.175 86 A CA 2.030 54.087 52.037 0.034 0.000 0.628 86 A CB -0.785 18.240 19.000 0.042 0.000 0.814 86 A HN 0.459 nan 8.150 nan 0.000 0.444 87 T N -0.532 113.997 114.554 -0.042 0.000 2.812 87 T HA -0.042 4.317 4.350 0.016 0.000 0.264 87 T C 1.479 176.156 174.700 -0.038 0.000 1.042 87 T CA 1.399 63.461 62.100 -0.065 0.000 1.140 87 T CB -0.368 68.371 68.868 -0.214 0.000 0.870 87 T HN 0.392 nan 8.240 nan 0.000 0.445 88 F N 1.634 121.596 119.950 0.020 0.000 2.206 88 F HA 0.165 4.702 4.527 0.016 0.000 0.298 88 F C 2.276 178.085 175.800 0.014 0.000 1.090 88 F CA 0.214 58.217 58.000 0.003 0.000 1.323 88 F CB -0.644 38.358 39.000 0.003 0.000 1.028 88 F HN 0.077 nan 8.300 nan 0.000 0.492 89 K N 0.610 121.128 120.400 0.195 0.000 2.103 89 K HA -0.113 4.216 4.320 0.016 0.000 0.207 89 K C 2.027 178.686 176.600 0.099 0.000 1.048 89 K CA 1.209 57.569 56.287 0.122 0.000 0.930 89 K CB -0.243 32.311 32.500 0.091 0.000 0.716 89 K HN 0.165 nan 8.250 nan 0.000 0.444 90 A N -0.215 122.664 122.820 0.098 0.000 2.209 90 A HA 0.138 4.468 4.320 0.016 0.000 0.212 90 A C 1.388 179.024 177.584 0.086 0.000 1.158 90 A CA 1.081 53.170 52.037 0.087 0.000 0.742 90 A CB -0.381 18.675 19.000 0.093 0.000 0.790 90 A HN 0.610 nan 8.150 nan 0.000 0.472 91 G N -2.514 106.347 108.800 0.102 0.000 2.184 91 G HA2 0.167 4.136 3.960 0.016 0.000 0.206 91 G HA3 0.167 4.136 3.960 0.016 0.000 0.206 91 G C 0.413 175.368 174.900 0.091 0.000 0.995 91 G CA 0.056 45.209 45.100 0.088 0.000 0.651 91 G HN 1.527 nan 8.290 nan 0.000 0.511 92 A N 0.539 123.427 122.820 0.114 0.000 2.511 92 A HA 0.482 4.811 4.320 0.016 0.000 0.242 92 A C 1.194 178.872 177.584 0.157 0.000 1.069 92 A CA 1.003 53.094 52.037 0.091 0.000 0.763 92 A CB 0.223 19.229 19.000 0.010 0.000 1.001 92 A HN 0.287 nan 8.150 nan 0.000 0.498 93 D N 0.805 121.245 120.400 0.067 0.000 2.234 93 D HA 0.237 4.886 4.640 0.016 0.000 0.205 93 D C 0.727 177.065 176.300 0.064 0.000 0.962 93 D CA 1.720 55.736 54.000 0.026 0.000 0.855 93 D CB 0.265 41.070 40.800 0.008 0.000 0.951 93 D HN 0.710 nan 8.370 nan 0.000 0.500 94 A N 0.184 123.098 122.820 0.156 0.000 2.609 94 A HA 0.669 4.998 4.320 0.016 0.000 0.291 94 A C -1.613 176.077 177.584 0.176 0.000 1.096 94 A CA -0.588 51.607 52.037 0.262 0.000 0.684 94 A CB 1.944 21.146 19.000 0.336 0.000 1.282 94 A HN 0.079 nan 8.150 nan 0.000 0.412 95 I N 0.580 121.273 120.570 0.206 0.000 2.686 95 I HA 0.579 4.758 4.170 0.016 0.000 0.295 95 I C -1.505 174.634 176.117 0.036 0.000 1.114 95 I CA -1.063 60.208 61.300 -0.048 0.000 1.038 95 I CB 1.648 39.534 38.000 -0.191 0.000 1.238 95 I HN 0.619 nan 8.210 nan 0.000 0.420 96 I N 7.560 128.084 120.570 -0.077 0.000 2.331 96 I HA 0.377 4.556 4.170 0.016 0.000 0.292 96 I C -0.464 175.645 176.117 -0.013 0.000 0.998 96 I CA -0.644 60.645 61.300 -0.017 0.000 1.267 96 I CB 1.522 39.461 38.000 -0.102 0.000 1.386 96 I HN 0.314 nan 8.210 nan 0.000 0.476 97 V N 3.186 123.114 119.914 0.023 0.000 2.735 97 V HA 0.503 4.633 4.120 0.016 0.000 0.310 97 V C -0.186 175.935 176.094 0.046 0.000 1.061 97 V CA -0.769 61.557 62.300 0.044 0.000 0.913 97 V CB 1.647 33.514 31.823 0.074 0.000 1.005 97 V HN 0.550 nan 8.190 nan 0.000 0.428 98 H N 2.825 121.960 119.070 0.108 0.000 2.707 98 H HA 0.361 4.928 4.556 0.018 0.000 0.359 98 H C 1.174 176.581 175.328 0.133 0.000 1.113 98 H CA 1.024 57.150 56.048 0.130 0.000 1.422 98 H CB 2.060 31.905 29.762 0.138 0.000 1.443 98 H HN 1.033 nan 8.280 nan 0.000 0.591 99 G N 2.340 111.333 108.800 0.321 0.000 2.796 99 G HA2 -0.154 3.816 3.960 0.016 0.000 0.210 99 G HA3 -0.154 3.816 3.960 0.016 0.000 0.210 99 G C 1.398 176.424 174.900 0.210 0.000 1.146 99 G CA -0.234 44.998 45.100 0.221 0.000 0.779 99 G HN 0.533 nan 8.290 nan 0.000 0.535 100 F N 2.377 122.394 119.950 0.112 0.000 2.202 100 F HA 0.025 4.560 4.527 0.014 0.000 0.301 100 F C -0.083 175.724 175.800 0.013 0.000 1.082 100 F CA 0.962 58.985 58.000 0.037 0.000 1.313 100 F CB -0.365 38.616 39.000 -0.031 0.000 1.024 100 F HN 0.116 nan 8.300 nan 0.000 0.495 101 P HA 0.189 nan 4.420 nan 0.000 0.242 101 P C 0.090 177.401 177.300 0.019 0.000 1.197 101 P CA 1.107 64.256 63.100 0.082 0.000 0.765 101 P CB -0.185 31.576 31.700 0.102 0.000 0.936 102 G N -0.827 107.975 108.800 0.004 0.000 2.655 102 G HA2 0.017 3.986 3.960 0.016 0.000 0.680 102 G HA3 0.017 3.986 3.960 0.016 0.000 0.680 102 G C 0.775 175.684 174.900 0.015 0.000 1.302 102 G CA -0.437 44.654 45.100 -0.016 0.000 0.872 102 G HN 0.128 nan 8.290 nan 0.000 0.540 103 A N -0.561 122.263 122.820 0.007 0.000 1.897 103 A HA 0.130 4.460 4.320 0.016 0.000 0.215 103 A C 2.139 179.736 177.584 0.021 0.000 1.181 103 A CA 2.549 54.596 52.037 0.017 0.000 0.620 103 A CB -0.593 18.414 19.000 0.011 0.000 0.821 103 A HN 1.427 nan 8.150 nan 0.000 0.443 104 D N -0.208 120.202 120.400 0.017 0.000 2.144 104 D HA -0.089 4.560 4.640 0.016 0.000 0.200 104 D C 1.793 178.110 176.300 0.029 0.000 0.978 104 D CA 1.617 55.629 54.000 0.020 0.000 0.833 104 D CB -0.897 39.912 40.800 0.014 0.000 0.961 104 D HN 0.277 nan 8.370 nan 0.000 0.470 105 S N -0.366 115.355 115.700 0.034 0.000 2.382 105 S HA -0.068 4.412 4.470 0.016 0.000 0.228 105 S C 2.165 176.798 174.600 0.054 0.000 1.027 105 S CA 0.831 59.059 58.200 0.047 0.000 0.991 105 S CB -0.187 63.047 63.200 0.057 0.000 0.823 105 S HN 0.208 nan 8.310 nan 0.000 0.469 106 V N 1.528 121.474 119.914 0.053 0.000 2.379 106 V HA -0.074 4.055 4.120 0.016 0.000 0.245 106 V C 2.425 178.543 176.094 0.041 0.000 1.044 106 V CA 1.536 63.867 62.300 0.052 0.000 1.036 106 V CB -0.555 31.297 31.823 0.049 0.000 0.664 106 V HN 0.364 nan 8.190 nan 0.000 0.453 107 R N 0.350 120.870 120.500 0.034 0.000 2.096 107 R HA -0.170 4.179 4.340 0.016 0.000 0.235 107 R C 2.299 178.621 176.300 0.037 0.000 1.127 107 R CA 1.544 57.662 56.100 0.029 0.000 0.968 107 R CB -0.420 29.894 30.300 0.023 0.000 0.861 107 R HN 0.495 nan 8.270 nan 0.000 0.440 108 A N 0.333 123.177 122.820 0.040 0.000 1.908 108 A HA -0.219 4.111 4.320 0.016 0.000 0.218 108 A C 2.429 180.049 177.584 0.061 0.000 1.181 108 A CA 1.758 53.822 52.037 0.045 0.000 0.627 108 A CB -0.872 18.153 19.000 0.042 0.000 0.818 108 A HN 0.599 nan 8.150 nan 0.000 0.445 109 C N -0.884 118.456 119.300 0.066 0.000 2.466 109 C HA 0.031 4.500 4.460 0.016 0.000 0.278 109 C C 2.596 177.655 174.990 0.116 0.000 1.288 109 C CA 0.779 59.853 59.018 0.093 0.000 1.722 109 C CB -1.539 26.250 27.740 0.082 0.000 2.017 109 C HN 0.621 nan 8.230 nan 0.000 0.488 110 L N 1.461 122.726 121.223 0.070 0.000 2.079 110 L HA -0.166 4.184 4.340 0.016 0.000 0.210 110 L C 2.387 179.285 176.870 0.046 0.000 1.081 110 L CA 1.339 56.207 54.840 0.046 0.000 0.752 110 L CB -0.806 41.263 42.059 0.016 0.000 0.896 110 L HN 0.409 nan 8.230 nan 0.000 0.433 111 N N -0.061 118.669 118.700 0.050 0.000 2.069 111 N HA -0.156 4.594 4.740 0.016 0.000 0.191 111 N C 1.885 177.431 175.510 0.060 0.000 1.031 111 N CA 1.424 54.500 53.050 0.043 0.000 0.852 111 N CB -0.587 37.925 38.487 0.041 0.000 1.018 111 N HN 0.121 nan 8.380 nan 0.000 0.423 112 V N 1.482 121.461 119.914 0.107 0.000 2.358 112 V HA -0.144 3.985 4.120 0.016 0.000 0.246 112 V C 2.417 178.606 176.094 0.158 0.000 1.047 112 V CA 1.659 64.056 62.300 0.161 0.000 1.035 112 V CB -1.018 30.941 31.823 0.227 0.000 0.658 112 V HN 0.293 nan 8.190 nan 0.000 0.452 113 A N -0.250 122.670 122.820 0.167 0.000 1.902 113 A HA -0.285 4.044 4.320 0.016 0.000 0.217 113 A C 2.291 179.792 177.584 -0.138 0.000 1.181 113 A CA 2.097 54.083 52.037 -0.084 0.000 0.623 113 A CB -0.482 18.514 19.000 -0.006 0.000 0.818 113 A HN 0.630 nan 8.150 nan 0.000 0.443 114 E N -0.338 119.829 120.200 -0.054 0.000 2.072 114 E HA -0.231 4.128 4.350 0.016 0.000 0.191 114 E C 2.038 178.605 176.600 -0.054 0.000 0.985 114 E CA 1.192 57.557 56.400 -0.059 0.000 0.801 114 E CB -0.184 29.497 29.700 -0.031 0.000 0.750 114 E HN 0.753 nan 8.360 nan 0.000 0.452 115 E N 0.027 120.211 120.200 -0.026 0.000 2.070 115 E HA -0.225 4.134 4.350 0.016 0.000 0.197 115 E C 1.752 178.329 176.600 -0.039 0.000 1.004 115 E CA 1.603 57.993 56.400 -0.016 0.000 0.805 115 E CB -0.038 29.672 29.700 0.017 0.000 0.744 115 E HN 0.345 nan 8.360 nan 0.000 0.451 116 M N -0.903 118.654 119.600 -0.072 0.000 2.428 116 M HA 0.194 4.683 4.480 0.016 0.000 0.239 116 M C 0.926 177.120 176.300 -0.177 0.000 1.121 116 M CA 0.593 55.830 55.300 -0.105 0.000 1.019 116 M CB 1.193 33.742 32.600 -0.085 0.000 1.485 116 M HN 0.313 nan 8.290 nan 0.000 0.484 117 G N 2.113 110.802 108.800 -0.185 0.000 2.225 117 G HA2 -0.202 3.768 3.960 0.016 0.000 0.264 117 G HA3 -0.202 3.768 3.960 0.016 0.000 0.264 117 G C -0.066 174.678 174.900 -0.259 0.000 1.060 117 G CA -0.063 44.929 45.100 -0.180 0.000 0.833 117 G HN 0.345 nan 8.290 nan 0.000 0.498 118 R N -0.749 119.500 120.500 -0.418 0.000 3.151 118 R HA 0.801 5.151 4.340 0.016 0.000 0.231 118 R C -0.236 175.852 176.300 -0.354 0.000 1.511 118 R CA -0.796 54.988 56.100 -0.527 0.000 1.047 118 R CB 0.584 30.144 30.300 -1.233 0.000 1.565 118 R HN 0.274 nan 8.270 nan 0.000 0.513 119 E N 0.567 120.632 120.200 -0.224 0.000 2.288 119 E HA 0.406 4.766 4.350 0.016 0.000 0.268 119 E C -0.935 175.726 176.600 0.101 0.000 0.885 119 E CA -0.907 55.449 56.400 -0.073 0.000 0.767 119 E CB 2.825 32.483 29.700 -0.069 0.000 1.220 119 E HN 0.110 nan 8.360 nan 0.000 0.427 120 V N 2.915 122.846 119.914 0.029 0.000 2.435 120 V HA 0.365 4.495 4.120 0.016 0.000 0.290 120 V C -0.660 175.403 176.094 -0.050 0.000 1.030 120 V CA -0.588 61.763 62.300 0.085 0.000 0.881 120 V CB 0.586 32.437 31.823 0.047 0.000 0.983 120 V HN 0.471 nan 8.190 nan 0.000 0.445 121 F N 4.790 124.715 119.950 -0.041 0.000 2.415 121 F HA 0.521 5.057 4.527 0.015 0.000 0.348 121 F C -0.039 175.705 175.800 -0.092 0.000 1.119 121 F CA -0.622 57.334 58.000 -0.073 0.000 1.069 121 F CB 1.606 40.595 39.000 -0.018 0.000 1.124 121 F HN 0.295 nan 8.300 nan 0.000 0.472 122 L N 5.623 126.814 121.223 -0.053 0.000 2.265 122 L HA 0.432 4.781 4.340 0.016 0.000 0.288 122 L C -0.858 176.085 176.870 0.121 0.000 1.058 122 L CA -0.587 54.253 54.840 -0.001 0.000 0.809 122 L CB 0.691 42.692 42.059 -0.096 0.000 1.179 122 L HN 0.521 nan 8.230 nan 0.000 0.429 123 L N 5.078 126.363 121.223 0.104 0.000 2.325 123 L HA 0.297 4.646 4.340 0.016 0.000 0.284 123 L C 1.256 178.226 176.870 0.168 0.000 1.089 123 L CA 0.767 55.667 54.840 0.100 0.000 0.836 123 L CB 0.720 42.747 42.059 -0.053 0.000 1.184 123 L HN 0.909 nan 8.230 nan 0.000 0.444 124 T N 0.861 115.530 114.554 0.191 0.000 3.054 124 T HA 0.204 4.563 4.350 0.016 0.000 0.259 124 T C 0.577 175.379 174.700 0.170 0.000 1.092 124 T CA 0.379 62.595 62.100 0.193 0.000 1.121 124 T CB 0.081 69.056 68.868 0.178 0.000 0.912 124 T HN 0.625 nan 8.240 nan 0.000 0.489 125 E N -0.676 119.615 120.200 0.152 0.000 2.396 125 E HA 0.551 4.910 4.350 0.016 0.000 0.280 125 E C -1.859 174.819 176.600 0.131 0.000 1.065 125 E CA -0.815 55.664 56.400 0.133 0.000 0.831 125 E CB 1.788 31.540 29.700 0.086 0.000 1.272 125 E HN 0.240 nan 8.360 nan 0.000 0.443 126 M N 0.908 120.588 119.600 0.134 0.000 2.690 126 M HA 0.350 4.840 4.480 0.016 0.000 0.302 126 M C 0.149 176.504 176.300 0.091 0.000 1.234 126 M CA -0.704 54.698 55.300 0.170 0.000 0.853 126 M CB 2.194 34.997 32.600 0.338 0.000 1.748 126 M HN 0.554 nan 8.290 nan 0.000 0.469 127 S N -1.838 113.939 115.700 0.129 0.000 2.701 127 S HA 0.157 4.637 4.470 0.016 0.000 0.242 127 S C 0.170 174.795 174.600 0.042 0.000 1.025 127 S CA -0.678 57.548 58.200 0.043 0.000 1.016 127 S CB -0.410 62.818 63.200 0.046 0.000 0.977 127 S HN 0.785 nan 8.310 nan 0.000 0.546 128 H N 0.863 119.946 119.070 0.022 0.000 2.679 128 H HA 0.390 4.954 4.556 0.014 0.000 0.369 128 H C -2.282 173.051 175.328 0.008 0.000 1.178 128 H CA -1.354 54.704 56.048 0.016 0.000 1.419 128 H CB -0.312 29.463 29.762 0.023 0.000 1.458 128 H HN -0.074 nan 8.280 nan 0.000 0.605 129 P HA -0.106 nan 4.420 nan 0.000 0.216 129 P C 1.746 178.944 177.300 -0.170 0.000 1.153 129 P CA 2.261 65.309 63.100 -0.086 0.000 0.858 129 P CB -0.395 31.298 31.700 -0.012 0.000 0.789 130 G N -0.212 108.504 108.800 -0.140 0.000 2.535 130 G HA2 -0.185 3.784 3.960 0.016 0.000 0.218 130 G HA3 -0.185 3.784 3.960 0.016 0.000 0.218 130 G C 1.532 176.273 174.900 -0.265 0.000 1.122 130 G CA 0.666 45.695 45.100 -0.118 0.000 0.769 130 G HN 0.343 nan 8.290 nan 0.000 0.549 131 A N 0.565 123.027 122.820 -0.597 0.000 2.125 131 A HA -0.016 4.314 4.320 0.016 0.000 0.219 131 A C 2.126 179.593 177.584 -0.195 0.000 1.156 131 A CA 1.763 53.558 52.037 -0.403 0.000 0.671 131 A CB -0.223 18.505 19.000 -0.454 0.000 0.794 131 A HN 0.371 nan 8.150 nan 0.000 0.459 132 E N 0.302 120.385 120.200 -0.194 0.000 2.153 132 E HA -0.182 4.177 4.350 0.016 0.000 0.194 132 E C 1.830 178.311 176.600 -0.199 0.000 0.988 132 E CA 1.290 57.600 56.400 -0.151 0.000 0.811 132 E CB -0.303 29.317 29.700 -0.133 0.000 0.746 132 E HN 0.724 nan 8.360 nan 0.000 0.466 133 M N -1.240 118.183 119.600 -0.296 0.000 2.086 133 M HA -0.125 4.365 4.480 0.016 0.000 0.261 133 M C 1.393 177.198 176.300 -0.825 0.000 1.067 133 M CA 1.792 56.718 55.300 -0.625 0.000 1.116 133 M CB -0.152 31.984 32.600 -0.773 0.000 1.348 133 M HN 0.087 nan 8.290 nan 0.000 0.407 134 F N -2.255 117.679 119.950 -0.027 0.000 2.671 134 F HA 0.246 4.774 4.527 0.001 0.000 0.303 134 F C 1.812 177.675 175.800 0.104 0.000 0.935 134 F CA -0.353 57.671 58.000 0.040 0.000 1.136 134 F CB 0.033 38.997 39.000 -0.060 0.000 0.929 134 F HN -0.140 nan 8.300 nan 0.000 0.659 135 I N 0.424 121.094 120.570 0.167 0.000 2.202 135 I HA -0.256 3.924 4.170 0.016 0.000 0.242 135 I C 2.355 178.562 176.117 0.150 0.000 1.091 135 I CA 1.475 62.875 61.300 0.166 0.000 1.368 135 I CB -0.265 37.787 38.000 0.087 0.000 1.058 135 I HN 0.174 nan 8.210 nan 0.000 0.410 136 Q N 0.732 120.571 119.800 0.065 0.000 2.096 136 Q HA -0.151 4.199 4.340 0.016 0.000 0.204 136 Q C 2.151 178.189 176.000 0.063 0.000 0.982 136 Q CA 1.986 57.813 55.803 0.040 0.000 0.850 136 Q CB -0.533 28.198 28.738 -0.012 0.000 0.901 136 Q HN 0.550 nan 8.270 nan 0.000 0.422 137 G N -0.975 107.873 108.800 0.080 0.000 2.509 137 G HA2 -0.079 3.891 3.960 0.016 0.000 0.218 137 G HA3 -0.079 3.891 3.960 0.016 0.000 0.218 137 G C 1.133 176.097 174.900 0.108 0.000 1.124 137 G CA 0.692 45.841 45.100 0.082 0.000 0.776 137 G HN 0.420 nan 8.290 nan 0.000 0.547 138 A N 0.199 123.120 122.820 0.168 0.000 2.267 138 A HA 0.682 5.012 4.320 0.016 0.000 0.213 138 A C 2.497 180.157 177.584 0.126 0.000 1.192 138 A CA 1.217 53.347 52.037 0.154 0.000 0.851 138 A CB -0.149 19.005 19.000 0.257 0.000 0.881 138 A HN 0.464 nan 8.150 nan 0.000 0.494 139 A N 1.000 123.892 122.820 0.120 0.000 1.865 139 A HA -0.227 4.102 4.320 0.016 0.000 0.217 139 A C 1.719 179.345 177.584 0.069 0.000 1.191 139 A CA 2.079 54.178 52.037 0.103 0.000 0.623 139 A CB -0.600 18.447 19.000 0.077 0.000 0.826 139 A HN 0.404 nan 8.150 nan 0.000 0.444 140 D N -0.904 119.520 120.400 0.041 0.000 2.117 140 D HA -0.148 4.502 4.640 0.016 0.000 0.197 140 D C 1.911 178.226 176.300 0.026 0.000 0.987 140 D CA 1.540 55.551 54.000 0.019 0.000 0.829 140 D CB -0.367 40.436 40.800 0.005 0.000 0.961 140 D HN 0.740 nan 8.370 nan 0.000 0.460 141 E N 0.045 120.264 120.200 0.031 0.000 2.106 141 E HA -0.106 4.254 4.350 0.016 0.000 0.192 141 E C 2.212 178.836 176.600 0.040 0.000 0.984 141 E CA 0.431 56.846 56.400 0.024 0.000 0.806 141 E CB -0.030 29.675 29.700 0.009 0.000 0.750 141 E HN 0.233 nan 8.360 nan 0.000 0.458 142 I N 0.844 121.452 120.570 0.064 0.000 2.226 142 I HA -0.258 3.921 4.170 0.016 0.000 0.245 142 I C 2.535 178.727 176.117 0.125 0.000 1.100 142 I CA 1.012 62.370 61.300 0.097 0.000 1.374 142 I CB -0.296 37.789 38.000 0.142 0.000 1.057 142 I HN 0.184 nan 8.210 nan 0.000 0.413 143 A N 0.850 123.736 122.820 0.110 0.000 1.902 143 A HA -0.202 4.128 4.320 0.016 0.000 0.217 143 A C 2.389 180.026 177.584 0.089 0.000 1.181 143 A CA 1.454 53.556 52.037 0.108 0.000 0.623 143 A CB -0.555 18.442 19.000 -0.006 0.000 0.818 143 A HN 0.313 nan 8.150 nan 0.000 0.443 144 R N -1.242 119.287 120.500 0.048 0.000 2.096 144 R HA -0.102 4.247 4.340 0.016 0.000 0.235 144 R C 2.337 178.674 176.300 0.062 0.000 1.127 144 R CA 1.527 57.651 56.100 0.039 0.000 0.968 144 R CB -0.454 29.857 30.300 0.019 0.000 0.861 144 R HN 0.709 nan 8.270 nan 0.000 0.440 145 M N 0.372 120.012 119.600 0.067 0.000 2.108 145 M HA -0.129 4.361 4.480 0.016 0.000 0.261 145 M C 2.068 178.422 176.300 0.091 0.000 1.066 145 M CA 2.205 57.543 55.300 0.064 0.000 1.107 145 M CB -0.404 32.228 32.600 0.053 0.000 1.356 145 M HN 0.241 nan 8.290 nan 0.000 0.406 146 G N -0.277 108.613 108.800 0.150 0.000 2.446 146 G HA2 -0.192 3.777 3.960 0.016 0.000 0.217 146 G HA3 -0.192 3.777 3.960 0.016 0.000 0.217 146 G C 1.323 176.342 174.900 0.198 0.000 1.168 146 G CA 1.152 46.365 45.100 0.190 0.000 0.771 146 G HN 0.416 nan 8.290 nan 0.000 0.551 147 V N 1.455 121.497 119.914 0.214 0.000 2.343 147 V HA -0.152 3.978 4.120 0.016 0.000 0.247 147 V C 2.479 178.626 176.094 0.089 0.000 1.051 147 V CA 2.149 64.542 62.300 0.154 0.000 1.036 147 V CB -0.426 31.445 31.823 0.080 0.000 0.654 147 V HN 0.275 nan 8.190 nan 0.000 0.451 148 D N -0.067 120.374 120.400 0.068 0.000 2.264 148 D HA -0.059 4.590 4.640 0.016 0.000 0.208 148 D C 1.778 178.101 176.300 0.038 0.000 0.966 148 D CA 1.016 55.041 54.000 0.043 0.000 0.864 148 D CB -0.033 40.788 40.800 0.033 0.000 0.933 148 D HN 0.374 nan 8.370 nan 0.000 0.499 149 L N -0.904 120.346 121.223 0.044 0.000 2.607 149 L HA 0.228 4.577 4.340 0.016 0.000 0.228 149 L C 1.336 178.219 176.870 0.021 0.000 1.123 149 L CA 0.202 55.059 54.840 0.028 0.000 0.890 149 L CB 0.209 42.283 42.059 0.025 0.000 1.103 149 L HN 0.065 nan 8.230 nan 0.000 0.468 150 G N 0.393 109.213 108.800 0.033 0.000 2.136 150 G HA2 -0.247 3.722 3.960 0.016 0.000 0.242 150 G HA3 -0.247 3.722 3.960 0.016 0.000 0.242 150 G C 0.269 175.170 174.900 0.001 0.000 0.989 150 G CA 0.034 45.148 45.100 0.023 0.000 0.682 150 G HN 0.090 nan 8.290 nan 0.000 0.522 151 V N 0.717 120.625 119.914 -0.009 0.000 2.673 151 V HA 0.229 4.359 4.120 0.016 0.000 0.303 151 V C 1.331 177.365 176.094 -0.100 0.000 1.046 151 V CA 0.743 62.961 62.300 -0.136 0.000 1.126 151 V CB 1.399 33.053 31.823 -0.283 0.000 0.934 151 V HN 0.264 nan 8.190 nan 0.000 0.487 152 K N 2.657 122.950 120.400 -0.178 0.000 2.402 152 K HA 0.294 4.623 4.320 0.016 0.000 0.204 152 K C -0.055 176.482 176.600 -0.104 0.000 1.056 152 K CA 0.082 56.339 56.287 -0.049 0.000 1.069 152 K CB 0.421 32.888 32.500 -0.055 0.000 0.888 152 K HN 0.620 nan 8.250 nan 0.000 0.546 153 N N 0.401 118.828 118.700 -0.456 0.000 2.295 153 N HA 0.292 5.042 4.740 0.016 0.000 0.293 153 N C -1.314 173.818 175.510 -0.629 0.000 1.040 153 N CA -0.386 52.322 53.050 -0.571 0.000 0.840 153 N CB 1.682 39.353 38.487 -1.360 0.000 1.468 153 N HN -0.146 nan 8.380 nan 0.000 0.478 154 Y N -0.315 119.991 120.300 0.010 0.000 2.524 154 Y HA 0.459 5.018 4.550 0.015 0.000 0.347 154 Y C -0.148 175.914 175.900 0.270 0.000 1.005 154 Y CA -0.906 57.279 58.100 0.141 0.000 1.025 154 Y CB 1.883 40.384 38.460 0.068 0.000 1.275 154 Y HN 0.098 nan 8.280 nan 0.000 0.460 155 V N 2.068 122.201 119.914 0.366 0.000 2.448 155 V HA 0.898 5.027 4.120 0.016 0.000 0.295 155 V C 0.061 176.254 176.094 0.166 0.000 1.025 155 V CA -0.556 61.881 62.300 0.228 0.000 0.859 155 V CB 1.321 33.227 31.823 0.138 0.000 0.988 155 V HN 0.931 nan 8.190 nan 0.000 0.431 156 G N 4.705 113.572 108.800 0.113 0.000 2.619 156 G HA2 0.788 4.758 3.960 0.016 0.000 0.296 156 G HA3 0.788 4.758 3.960 0.016 0.000 0.296 156 G C -3.321 171.610 174.900 0.051 0.000 1.334 156 G CA -1.731 43.416 45.100 0.077 0.000 0.934 156 G HN 0.503 nan 8.290 nan 0.000 0.476 157 P HA 0.194 nan 4.420 nan 0.000 0.274 157 P C 0.692 178.003 177.300 0.018 0.000 1.237 157 P CA -0.299 62.820 63.100 0.033 0.000 0.793 157 P CB 1.444 33.163 31.700 0.031 0.000 0.977 158 S N -2.058 113.654 115.700 0.020 0.000 2.540 158 S HA -0.029 4.451 4.470 0.016 0.000 0.222 158 S C 1.503 176.111 174.600 0.013 0.000 1.008 158 S CA 0.549 58.760 58.200 0.019 0.000 0.939 158 S CB -1.389 61.826 63.200 0.026 0.000 0.865 158 S HN 0.486 nan 8.310 nan 0.000 0.499 159 T N 0.989 115.549 114.554 0.011 0.000 2.803 159 T HA -0.015 4.344 4.350 0.016 0.000 0.269 159 T C 0.811 175.510 174.700 -0.002 0.000 1.052 159 T CA 0.637 62.740 62.100 0.006 0.000 1.136 159 T CB -0.518 68.354 68.868 0.007 0.000 0.864 159 T HN 0.461 nan 8.240 nan 0.000 0.467 160 R N 1.576 122.069 120.500 -0.011 0.000 2.352 160 R HA 0.350 4.700 4.340 0.016 0.000 0.304 160 R C -2.340 173.934 176.300 -0.043 0.000 1.104 160 R CA -2.199 53.887 56.100 -0.024 0.000 0.991 160 R CB 1.539 31.819 30.300 -0.032 0.000 1.140 160 R HN 0.124 nan 8.270 nan 0.000 0.540 161 P HA -0.309 nan 4.420 nan 0.000 0.217 161 P C 1.176 178.371 177.300 -0.175 0.000 1.158 161 P CA 1.389 64.466 63.100 -0.037 0.000 0.887 161 P CB 0.277 32.000 31.700 0.039 0.000 0.792 162 E N -0.587 119.532 120.200 -0.134 0.000 2.333 162 E HA -0.189 4.171 4.350 0.016 0.000 0.198 162 E C 1.719 178.200 176.600 -0.197 0.000 1.007 162 E CA 1.020 57.315 56.400 -0.175 0.000 0.845 162 E CB -0.582 29.061 29.700 -0.094 0.000 0.766 162 E HN 0.172 nan 8.360 nan 0.000 0.507 163 R N 0.165 120.571 120.500 -0.157 0.000 2.119 163 R HA 0.074 4.423 4.340 0.016 0.000 0.222 163 R C 2.287 178.476 176.300 -0.185 0.000 1.088 163 R CA 0.340 56.361 56.100 -0.133 0.000 0.984 163 R CB -0.713 29.541 30.300 -0.076 0.000 0.884 163 R HN 0.220 nan 8.270 nan 0.000 0.447 164 L N 1.100 122.171 121.223 -0.253 0.000 2.056 164 L HA -0.108 4.242 4.340 0.016 0.000 0.207 164 L C 2.332 178.884 176.870 -0.531 0.000 1.078 164 L CA 1.875 56.536 54.840 -0.298 0.000 0.749 164 L CB -0.808 41.124 42.059 -0.211 0.000 0.901 164 L HN 0.196 nan 8.230 nan 0.000 0.433 165 S N -1.080 114.075 115.700 -0.908 0.000 2.383 165 S HA -0.238 4.242 4.470 0.016 0.000 0.227 165 S C 2.190 176.589 174.600 -0.335 0.000 1.026 165 S CA 0.991 58.669 58.200 -0.870 0.000 0.981 165 S CB -0.424 62.274 63.200 -0.836 0.000 0.818 165 S HN 0.352 nan 8.310 nan 0.000 0.472 166 R N 1.391 121.735 120.500 -0.259 0.000 2.075 166 R HA 0.198 4.547 4.340 0.016 0.000 0.232 166 R C 2.304 178.526 176.300 -0.130 0.000 1.126 166 R CA 1.414 57.424 56.100 -0.150 0.000 0.963 166 R CB -1.101 29.129 30.300 -0.116 0.000 0.858 166 R HN 0.508 nan 8.270 nan 0.000 0.435 167 L N 0.102 121.238 121.223 -0.144 0.000 2.012 167 L HA -0.204 4.145 4.340 0.016 0.000 0.210 167 L C 2.395 179.176 176.870 -0.150 0.000 1.073 167 L CA 1.460 56.219 54.840 -0.136 0.000 0.748 167 L CB -0.319 41.669 42.059 -0.117 0.000 0.891 167 L HN 0.253 nan 8.230 nan 0.000 0.431 168 R N 0.110 120.538 120.500 -0.121 0.000 2.096 168 R HA -0.255 4.094 4.340 0.016 0.000 0.240 168 R C 2.008 178.272 176.300 -0.059 0.000 1.139 168 R CA 1.801 57.864 56.100 -0.061 0.000 0.952 168 R CB -0.712 29.616 30.300 0.047 0.000 0.854 168 R HN 0.515 nan 8.270 nan 0.000 0.436 169 E N 0.070 120.234 120.200 -0.060 0.000 2.085 169 E HA -0.178 4.182 4.350 0.016 0.000 0.194 169 E C 2.062 178.628 176.600 -0.057 0.000 0.994 169 E CA 1.339 57.713 56.400 -0.044 0.000 0.801 169 E CB -0.090 29.584 29.700 -0.044 0.000 0.743 169 E HN 0.316 nan 8.360 nan 0.000 0.453 170 I N 1.312 121.832 120.570 -0.083 0.000 2.202 170 I HA -0.227 3.952 4.170 0.016 0.000 0.242 170 I C 2.576 178.623 176.117 -0.116 0.000 1.091 170 I CA 1.042 62.289 61.300 -0.088 0.000 1.368 170 I CB -0.280 37.663 38.000 -0.094 0.000 1.058 170 I HN 0.297 nan 8.210 nan 0.000 0.410 171 I N -1.278 119.175 120.570 -0.194 0.000 3.419 171 I HA 0.363 4.542 4.170 0.016 0.000 0.286 171 I C 1.031 177.080 176.117 -0.112 0.000 1.268 171 I CA 0.352 61.496 61.300 -0.259 0.000 1.414 171 I CB -0.625 36.995 38.000 -0.633 0.000 1.074 171 I HN 0.244 nan 8.210 nan 0.000 0.457 172 G N 1.670 110.428 108.800 -0.070 0.000 2.756 172 G HA2 -0.197 3.772 3.960 0.016 0.000 0.678 172 G HA3 -0.197 3.772 3.960 0.016 0.000 0.678 172 G C -0.035 174.863 174.900 -0.004 0.000 1.349 172 G CA -0.082 45.005 45.100 -0.021 0.000 0.847 172 G HN 0.259 nan 8.290 nan 0.000 0.548 173 Q N -0.428 119.382 119.800 0.015 0.000 2.432 173 Q HA 0.059 4.409 4.340 0.016 0.000 0.205 173 Q C 1.467 177.491 176.000 0.040 0.000 0.945 173 Q CA 1.456 57.275 55.803 0.027 0.000 0.924 173 Q CB 0.234 28.987 28.738 0.026 0.000 1.016 173 Q HN 0.637 nan 8.270 nan 0.000 0.503 174 D N -0.353 120.075 120.400 0.047 0.000 2.380 174 D HA 0.062 4.712 4.640 0.016 0.000 0.212 174 D C 0.309 176.671 176.300 0.104 0.000 1.021 174 D CA 0.174 54.214 54.000 0.066 0.000 0.884 174 D CB 0.386 41.217 40.800 0.052 0.000 1.001 174 D HN -0.086 nan 8.370 nan 0.000 0.506 175 S N 0.502 116.267 115.700 0.110 0.000 2.576 175 S HA 0.073 4.552 4.470 0.016 0.000 0.272 175 S C -0.123 174.616 174.600 0.232 0.000 1.352 175 S CA -0.344 57.967 58.200 0.184 0.000 1.021 175 S CB 0.481 63.828 63.200 0.245 0.000 0.887 175 S HN 0.064 nan 8.310 nan 0.000 0.542 176 F N 2.604 122.611 119.950 0.095 0.000 2.420 176 F HA 0.547 5.084 4.527 0.016 0.000 0.352 176 F C -0.473 175.431 175.800 0.174 0.000 1.108 176 F CA -0.876 57.177 58.000 0.088 0.000 1.162 176 F CB 0.628 39.635 39.000 0.011 0.000 1.118 176 F HN 0.304 nan 8.300 nan 0.000 0.510 177 L N 8.703 129.749 121.223 -0.294 0.000 2.381 177 L HA 0.608 4.958 4.340 0.016 0.000 0.274 177 L C -1.084 175.630 176.870 -0.260 0.000 0.988 177 L CA -0.719 54.054 54.840 -0.112 0.000 0.824 177 L CB 1.374 43.411 42.059 -0.037 0.000 1.263 177 L HN 0.550 nan 8.230 nan 0.000 0.410 178 I N 1.182 121.730 120.570 -0.036 0.000 2.603 178 I HA 0.864 5.044 4.170 0.016 0.000 0.300 178 I C -0.626 175.500 176.117 0.014 0.000 1.017 178 I CA -0.462 60.814 61.300 -0.041 0.000 1.098 178 I CB 2.123 40.140 38.000 0.029 0.000 1.279 178 I HN 0.629 nan 8.210 nan 0.000 0.437 179 S N 5.500 121.199 115.700 -0.001 0.000 2.540 179 S HA 0.716 5.196 4.470 0.016 0.000 0.275 179 S C -2.821 171.785 174.600 0.010 0.000 1.123 179 S CA -1.146 57.064 58.200 0.015 0.000 0.907 179 S CB 2.156 65.370 63.200 0.023 0.000 1.081 179 S HN 0.659 nan 8.310 nan 0.000 0.476 193 L N 1.554 122.769 121.223 -0.013 0.000 2.622 193 L HA 0.183 4.533 4.340 0.016 0.000 0.233 193 L C 2.267 179.059 176.870 -0.131 0.000 1.156 193 L CA 0.735 55.545 54.840 -0.049 0.000 0.866 193 L CB -0.329 41.707 42.059 -0.040 0.000 0.980 193 L HN 0.152 nan 8.230 nan 0.000 0.448 194 R N -0.879 119.467 120.500 -0.256 0.000 2.189 194 R HA -0.028 4.322 4.340 0.016 0.000 0.218 194 R C 1.361 177.249 176.300 -0.688 0.000 1.074 194 R CA 1.218 56.992 56.100 -0.543 0.000 0.991 194 R CB 0.071 29.871 30.300 -0.832 0.000 0.883 194 R HN 0.313 nan 8.270 nan 0.000 0.457 195 F N -0.699 119.232 119.950 -0.031 0.000 2.581 195 F HA 0.352 4.889 4.527 0.017 0.000 0.278 195 F C 1.010 176.775 175.800 -0.059 0.000 1.000 195 F CA -0.588 57.388 58.000 -0.040 0.000 1.230 195 F CB 0.017 38.995 39.000 -0.037 0.000 1.008 195 F HN -0.155 nan 8.300 nan 0.000 0.695 196 A N 0.615 123.501 122.820 0.111 0.000 2.322 196 A HA 0.234 4.564 4.320 0.016 0.000 0.269 196 A C 0.577 178.110 177.584 -0.084 0.000 1.094 196 A CA -0.298 51.733 52.037 -0.010 0.000 0.807 196 A CB 0.155 19.151 19.000 -0.007 0.000 1.047 196 A HN 0.275 nan 8.150 nan 0.000 0.487 197 D N 0.231 120.499 120.400 -0.219 0.000 2.249 197 D HA 0.270 4.919 4.640 0.016 0.000 0.205 197 D C 0.574 176.791 176.300 -0.139 0.000 0.962 197 D CA 1.628 55.496 54.000 -0.221 0.000 0.860 197 D CB 0.357 40.874 40.800 -0.472 0.000 0.955 197 D HN 0.674 nan 8.370 nan 0.000 0.505 198 A N 0.627 123.343 122.820 -0.174 0.000 2.594 198 A HA 0.592 4.922 4.320 0.016 0.000 0.295 198 A C -0.861 176.703 177.584 -0.033 0.000 1.071 198 A CA -0.818 51.197 52.037 -0.037 0.000 0.685 198 A CB 1.239 20.278 19.000 0.065 0.000 1.285 198 A HN 0.106 nan 8.150 nan 0.000 0.405 199 I N -0.825 119.745 120.570 -0.001 0.000 2.525 199 I HA 0.767 4.947 4.170 0.016 0.000 0.301 199 I C -0.852 175.269 176.117 0.007 0.000 0.992 199 I CA -0.884 60.416 61.300 0.001 0.000 1.162 199 I CB 1.537 39.539 38.000 0.002 0.000 1.332 199 I HN 0.466 nan 8.210 nan 0.000 0.458 200 I N 5.543 126.114 120.570 0.002 0.000 2.336 200 I HA 0.474 4.653 4.170 0.016 0.000 0.292 200 I C -0.631 175.491 176.117 0.007 0.000 0.991 200 I CA -0.852 60.449 61.300 0.001 0.000 1.227 200 I CB 1.740 39.733 38.000 -0.011 0.000 1.366 200 I HN 0.347 nan 8.210 nan 0.000 0.466 201 V N 5.312 125.235 119.914 0.015 0.000 2.588 201 V HA 0.620 4.749 4.120 0.016 0.000 0.304 201 V C 0.493 176.609 176.094 0.037 0.000 1.042 201 V CA -0.275 62.031 62.300 0.009 0.000 0.877 201 V CB 1.475 33.295 31.823 -0.005 0.000 0.996 201 V HN 0.974 nan 8.190 nan 0.000 0.425 202 G N 3.026 111.837 108.800 0.019 0.000 2.487 202 G HA2 0.131 4.100 3.960 0.016 0.000 0.212 202 G HA3 0.131 4.100 3.960 0.016 0.000 0.212 202 G C 1.074 175.723 174.900 -0.417 0.000 1.988 202 G CA -0.150 45.005 45.100 0.091 0.000 0.724 202 G HN 0.543 nan 8.290 nan 0.000 0.755 203 R N 0.767 120.867 120.500 -0.667 0.000 2.103 203 R HA -0.067 4.282 4.340 0.016 0.000 0.242 203 R C 2.805 178.793 176.300 -0.521 0.000 1.142 203 R CA 1.694 57.222 56.100 -0.954 0.000 0.960 203 R CB -0.545 29.486 30.300 -0.448 0.000 0.858 203 R HN 0.295 nan 8.270 nan 0.000 0.439 204 S N 0.449 115.981 115.700 -0.279 0.000 2.440 204 S HA -0.129 4.351 4.470 0.016 0.000 0.240 204 S C 1.804 176.320 174.600 -0.140 0.000 1.014 204 S CA 1.127 59.229 58.200 -0.163 0.000 0.980 204 S CB -0.145 62.993 63.200 -0.103 0.000 0.775 204 S HN 0.259 nan 8.310 nan 0.000 0.499 205 I N -0.302 120.174 120.570 -0.156 0.000 2.962 205 I HA -0.006 4.174 4.170 0.016 0.000 0.246 205 I C 2.112 178.211 176.117 -0.029 0.000 1.091 205 I CA 0.483 61.747 61.300 -0.060 0.000 1.469 205 I CB -0.446 37.560 38.000 0.011 0.000 1.324 205 I HN 0.348 nan 8.210 nan 0.000 0.461 206 Y N 0.965 121.272 120.300 0.011 0.000 2.574 206 Y HA 0.087 4.646 4.550 0.015 0.000 0.294 206 Y C 1.744 177.653 175.900 0.016 0.000 1.142 206 Y CA 0.849 58.958 58.100 0.016 0.000 1.314 206 Y CB -0.855 37.617 38.460 0.020 0.000 0.991 206 Y HN 0.075 nan 8.280 nan 0.000 0.555 207 L N 0.275 121.426 121.223 -0.119 0.000 2.556 207 L HA 0.432 4.782 4.340 0.016 0.000 0.226 207 L C 1.423 178.279 176.870 -0.024 0.000 1.089 207 L CA -0.053 54.766 54.840 -0.034 0.000 0.864 207 L CB -0.336 41.650 42.059 -0.122 0.000 1.067 207 L HN 0.230 nan 8.230 nan 0.000 0.477 208 A N 0.597 123.391 122.820 -0.045 0.000 2.565 208 A HA -0.092 4.238 4.320 0.016 0.000 0.237 208 A C 0.828 178.414 177.584 0.005 0.000 1.053 208 A CA -0.009 52.013 52.037 -0.024 0.000 0.755 208 A CB 0.065 19.048 19.000 -0.028 0.000 0.980 208 A HN 0.221 nan 8.150 nan 0.000 0.506 209 D N 0.497 120.899 120.400 0.004 0.000 2.228 209 D HA -0.107 4.543 4.640 0.016 0.000 0.203 209 D C 0.301 176.612 176.300 0.019 0.000 0.988 209 D CA 1.650 55.658 54.000 0.013 0.000 0.864 209 D CB 0.079 40.884 40.800 0.008 0.000 0.928 209 D HN 0.540 nan 8.370 nan 0.000 0.469 210 N N -0.681 118.029 118.700 0.015 0.000 2.716 210 N HA 0.145 4.895 4.740 0.016 0.000 0.253 210 N C -2.243 173.284 175.510 0.028 0.000 1.170 210 N CA -1.833 51.231 53.050 0.024 0.000 0.807 210 N CB 1.642 40.141 38.487 0.020 0.000 1.183 210 N HN -0.257 nan 8.380 nan 0.000 0.524 211 P HA -0.101 nan 4.420 nan 0.000 0.217 211 P C 0.954 178.297 177.300 0.072 0.000 1.148 211 P CA 1.166 64.297 63.100 0.051 0.000 0.828 211 P CB 0.384 32.126 31.700 0.071 0.000 0.783 212 A N -0.048 122.835 122.820 0.105 0.000 1.898 212 A HA -0.052 4.277 4.320 0.016 0.000 0.216 212 A C 2.322 179.943 177.584 0.062 0.000 1.181 212 A CA 1.901 54.055 52.037 0.195 0.000 0.620 212 A CB -1.533 17.602 19.000 0.223 0.000 0.819 212 A HN 0.196 nan 8.150 nan 0.000 0.442 213 A N -0.249 122.586 122.820 0.025 0.000 1.969 213 A HA 0.209 4.539 4.320 0.016 0.000 0.218 213 A C 2.424 179.971 177.584 -0.062 0.000 1.169 213 A CA 1.914 53.937 52.037 -0.023 0.000 0.635 213 A CB -0.786 18.209 19.000 -0.007 0.000 0.810 213 A HN 0.930 nan 8.150 nan 0.000 0.445 214 A N -0.147 122.645 122.820 -0.047 0.000 1.872 214 A HA 0.269 4.598 4.320 0.016 0.000 0.214 214 A C 2.516 180.041 177.584 -0.099 0.000 1.187 214 A CA 1.821 53.822 52.037 -0.061 0.000 0.614 214 A CB -1.053 17.921 19.000 -0.043 0.000 0.826 214 A HN 0.945 nan 8.150 nan 0.000 0.442 215 A N 0.033 122.791 122.820 -0.103 0.000 1.858 215 A HA 0.159 4.489 4.320 0.016 0.000 0.216 215 A C 2.541 179.880 177.584 -0.408 0.000 1.190 215 A CA 2.257 54.197 52.037 -0.161 0.000 0.617 215 A CB -1.212 17.788 19.000 -0.000 0.000 0.827 215 A HN 1.108 nan 8.150 nan 0.000 0.443 216 A N -0.533 121.861 122.820 -0.711 0.000 1.940 216 A HA 0.055 4.384 4.320 0.016 0.000 0.219 216 A C 2.406 179.780 177.584 -0.349 0.000 1.176 216 A CA 2.131 53.683 52.037 -0.809 0.000 0.631 216 A CB -1.428 17.175 19.000 -0.662 0.000 0.814 216 A HN 0.773 nan 8.150 nan 0.000 0.446 217 G N -0.052 108.612 108.800 -0.226 0.000 2.421 217 G HA2 -0.184 3.785 3.960 0.016 0.000 0.216 217 G HA3 -0.184 3.785 3.960 0.016 0.000 0.216 217 G C 1.533 176.365 174.900 -0.112 0.000 1.171 217 G CA 1.074 46.094 45.100 -0.133 0.000 0.775 217 G HN 0.481 nan 8.290 nan 0.000 0.543 218 I N 0.656 121.157 120.570 -0.115 0.000 2.208 218 I HA -0.168 4.011 4.170 0.016 0.000 0.245 218 I C 2.621 178.692 176.117 -0.076 0.000 1.097 218 I CA 0.932 62.183 61.300 -0.081 0.000 1.363 218 I CB -0.187 37.773 38.000 -0.068 0.000 1.051 218 I HN 0.150 nan 8.210 nan 0.000 0.413 219 I N 0.388 120.893 120.570 -0.108 0.000 2.454 219 I HA -0.225 3.955 4.170 0.016 0.000 0.254 219 I C 2.421 178.501 176.117 -0.061 0.000 1.156 219 I CA 0.909 62.163 61.300 -0.077 0.000 1.433 219 I CB -0.387 37.556 38.000 -0.095 0.000 1.082 219 I HN 0.257 nan 8.210 nan 0.000 0.432 220 E N 0.823 120.977 120.200 -0.078 0.000 2.077 220 E HA -0.186 4.173 4.350 0.016 0.000 0.193 220 E C 2.375 178.952 176.600 -0.038 0.000 0.989 220 E CA 1.831 58.199 56.400 -0.054 0.000 0.800 220 E CB -0.444 29.221 29.700 -0.059 0.000 0.746 220 E HN 0.556 nan 8.360 nan 0.000 0.452 221 S N 0.761 116.438 115.700 -0.040 0.000 2.368 221 S HA -0.062 4.418 4.470 0.016 0.000 0.224 221 S C 1.613 176.198 174.600 -0.025 0.000 1.029 221 S CA 0.182 58.364 58.200 -0.030 0.000 0.988 221 S CB -0.487 62.695 63.200 -0.030 0.000 0.838 221 S HN 0.080 nan 8.310 nan 0.000 0.462 222 I N 0.000 120.555 120.570 -0.025 0.000 2.984 222 I HA 0.000 4.179 4.170 0.016 0.000 0.288 222 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 222 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 222 I HN 0.000 nan 8.210 nan 0.000 0.494