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 1f2v_1_A DATA FIRST_RESID 2 DATA SEQUENCE PEYDYIRDGN AIYERSFAII RAEADLSRFS EEEADLAVRM VHACGSVEAT DATA SEQUENCE RQFVFSPDFV SSARAALKAG APILCDAEMV AHGVTRARLP AGNEVICTLR DATA SEQUENCE DPRTPALAAE IGNTRSAAAL KLWSERLAGS VVAIGNAPTA LFFLLEMLRD DATA SEQUENCE GAPKPAAILG MPVGFVGAAE SKDALAENSY GVPFAIVRGR LGGSAMTAAA DATA SEQUENCE LNSLARPGL 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.049 177.300 -0.418 0.000 1.155 2 P CA 0.000 62.931 63.100 -0.281 0.000 0.800 2 P CB 0.000 31.520 31.700 -0.300 0.000 0.726 3 E N 2.883 122.898 120.200 -0.309 0.000 2.115 3 E HA 0.232 4.583 4.350 0.002 0.000 0.282 3 E C -0.999 175.487 176.600 -0.190 0.000 0.987 3 E CA -0.491 55.788 56.400 -0.201 0.000 0.797 3 E CB 0.684 30.336 29.700 -0.080 0.000 1.086 3 E HN 0.365 nan 8.360 nan 0.000 0.397 4 Y N 3.007 123.376 120.300 0.115 0.000 2.336 4 Y HA 0.131 4.682 4.550 0.002 0.000 0.335 4 Y C 0.260 176.297 175.900 0.229 0.000 1.046 4 Y CA -0.618 57.598 58.100 0.193 0.000 1.198 4 Y CB 0.919 39.530 38.460 0.251 0.000 1.182 4 Y HN 0.513 nan 8.280 nan 0.000 0.502 5 D N 4.316 124.928 120.400 0.352 0.000 2.392 5 D HA 0.327 4.969 4.640 0.002 0.000 0.228 5 D C -1.380 175.082 176.300 0.270 0.000 1.074 5 D CA -0.277 53.833 54.000 0.185 0.000 0.838 5 D CB 0.185 41.043 40.800 0.098 0.000 1.067 5 D HN 0.408 nan 8.370 nan 0.000 0.511 6 Y N 1.051 121.391 120.300 0.068 0.000 2.638 6 Y HA 0.476 5.028 4.550 0.002 0.000 0.335 6 Y C -0.875 175.048 175.900 0.037 0.000 1.155 6 Y CA -1.538 56.591 58.100 0.048 0.000 1.046 6 Y CB 0.572 39.056 38.460 0.039 0.000 1.303 6 Y HN 0.094 nan 8.280 nan 0.000 0.460 7 I N 3.060 123.714 120.570 0.141 0.000 2.587 7 I HA 0.191 4.362 4.170 0.002 0.000 0.284 7 I C 0.798 176.973 176.117 0.095 0.000 1.134 7 I CA 0.333 61.666 61.300 0.056 0.000 1.410 7 I CB 0.762 38.810 38.000 0.081 0.000 1.392 7 I HN 0.695 nan 8.210 nan 0.000 0.545 8 R N 2.724 123.197 120.500 -0.045 0.000 2.393 8 R HA 0.081 4.422 4.340 0.002 0.000 0.244 8 R C -0.280 176.040 176.300 0.034 0.000 0.920 8 R CA -0.099 55.996 56.100 -0.009 0.000 1.076 8 R CB 0.066 30.279 30.300 -0.146 0.000 1.119 8 R HN 0.522 nan 8.270 nan 0.000 0.524 9 D N -0.439 119.982 120.400 0.036 0.000 2.329 9 D HA 0.134 4.775 4.640 0.002 0.000 0.232 9 D C 1.071 177.407 176.300 0.060 0.000 1.088 9 D CA -0.246 53.774 54.000 0.035 0.000 0.835 9 D CB 1.606 42.415 40.800 0.016 0.000 1.078 9 D HN 0.112 nan 8.370 nan 0.000 0.495 10 G N 4.054 112.890 108.800 0.061 0.000 2.491 10 G HA2 -0.322 3.639 3.960 0.002 0.000 0.218 10 G HA3 -0.322 3.639 3.960 0.002 0.000 0.218 10 G C 1.377 176.333 174.900 0.094 0.000 1.180 10 G CA 0.362 45.514 45.100 0.086 0.000 0.774 10 G HN 0.510 nan 8.290 nan 0.000 0.562 11 N N 1.165 119.887 118.700 0.036 0.000 2.166 11 N HA -0.084 4.658 4.740 0.002 0.000 0.186 11 N C 2.544 178.074 175.510 0.033 0.000 1.019 11 N CA 1.235 54.291 53.050 0.009 0.000 0.856 11 N CB -0.397 38.074 38.487 -0.028 0.000 0.993 11 N HN 0.320 nan 8.380 nan 0.000 0.426 12 A N 1.265 124.105 122.820 0.034 0.000 1.933 12 A HA -0.071 4.250 4.320 0.002 0.000 0.218 12 A C 2.326 179.941 177.584 0.051 0.000 1.175 12 A CA 0.816 52.873 52.037 0.034 0.000 0.628 12 A CB -0.544 18.474 19.000 0.029 0.000 0.814 12 A HN 0.191 nan 8.150 nan 0.000 0.444 13 I N -2.297 118.318 120.570 0.076 0.000 2.142 13 I HA -0.267 3.904 4.170 0.002 0.000 0.240 13 I C 2.398 178.539 176.117 0.040 0.000 1.078 13 I CA 1.514 62.859 61.300 0.075 0.000 1.343 13 I CB -0.433 37.626 38.000 0.097 0.000 1.046 13 I HN 0.376 nan 8.210 nan 0.000 0.405 14 Y N 1.247 121.494 120.300 -0.089 0.000 2.165 14 Y HA -0.281 4.270 4.550 0.002 0.000 0.286 14 Y C 2.572 178.273 175.900 -0.333 0.000 1.155 14 Y CA 1.773 59.695 58.100 -0.297 0.000 1.164 14 Y CB -0.332 37.852 38.460 -0.460 0.000 0.978 14 Y HN 0.173 nan 8.280 nan 0.000 0.513 15 E N -0.527 119.651 120.200 -0.038 0.000 2.038 15 E HA -0.236 4.115 4.350 0.002 0.000 0.195 15 E C 2.351 178.972 176.600 0.035 0.000 1.000 15 E CA 1.372 57.756 56.400 -0.026 0.000 0.803 15 E CB -0.118 29.581 29.700 -0.002 0.000 0.750 15 E HN 0.336 nan 8.360 nan 0.000 0.448 16 R N 0.292 120.820 120.500 0.046 0.000 2.092 16 R HA -0.104 4.237 4.340 0.002 0.000 0.231 16 R C 2.688 179.053 176.300 0.109 0.000 1.119 16 R CA 1.453 57.595 56.100 0.070 0.000 0.970 16 R CB -0.402 29.934 30.300 0.061 0.000 0.864 16 R HN 0.233 nan 8.270 nan 0.000 0.440 17 S N 0.480 116.250 115.700 0.118 0.000 2.368 17 S HA -0.122 4.349 4.470 0.002 0.000 0.225 17 S C 1.849 176.670 174.600 0.369 0.000 1.030 17 S CA 0.969 59.300 58.200 0.219 0.000 0.999 17 S CB -0.413 62.951 63.200 0.275 0.000 0.844 17 S HN 0.122 nan 8.310 nan 0.000 0.459 18 F N 2.567 122.529 119.950 0.020 0.000 2.259 18 F HA 0.351 4.879 4.527 0.001 0.000 0.298 18 F C 2.863 178.686 175.800 0.039 0.000 1.088 18 F CA -0.357 57.659 58.000 0.026 0.000 1.358 18 F CB -1.391 37.617 39.000 0.014 0.000 1.040 18 F HN 0.337 nan 8.300 nan 0.000 0.505 19 A N 0.345 123.305 122.820 0.233 0.000 1.902 19 A HA -0.136 4.186 4.320 0.002 0.000 0.217 19 A C 2.335 179.985 177.584 0.110 0.000 1.181 19 A CA 1.472 53.592 52.037 0.139 0.000 0.623 19 A CB -1.014 18.046 19.000 0.099 0.000 0.818 19 A HN 0.328 nan 8.150 nan 0.000 0.443 20 I N -0.419 120.220 120.570 0.115 0.000 2.179 20 I HA -0.250 3.921 4.170 0.002 0.000 0.242 20 I C 2.244 178.406 176.117 0.075 0.000 1.088 20 I CA 1.330 62.682 61.300 0.086 0.000 1.357 20 I CB -0.312 37.739 38.000 0.085 0.000 1.051 20 I HN 0.289 nan 8.210 nan 0.000 0.409 21 I N 0.136 120.760 120.570 0.089 0.000 2.286 21 I HA -0.258 3.914 4.170 0.002 0.000 0.248 21 I C 2.649 178.786 176.117 0.033 0.000 1.115 21 I CA 1.089 62.418 61.300 0.048 0.000 1.392 21 I CB -0.426 37.583 38.000 0.015 0.000 1.065 21 I HN 0.154 nan 8.210 nan 0.000 0.418 22 R N 0.865 121.391 120.500 0.044 0.000 2.096 22 R HA -0.067 4.275 4.340 0.002 0.000 0.235 22 R C 2.295 178.618 176.300 0.039 0.000 1.127 22 R CA 1.547 57.671 56.100 0.040 0.000 0.968 22 R CB -0.723 29.609 30.300 0.053 0.000 0.861 22 R HN 0.381 nan 8.270 nan 0.000 0.440 23 A N 1.015 123.861 122.820 0.043 0.000 2.119 23 A HA -0.103 4.219 4.320 0.002 0.000 0.217 23 A C 1.477 179.077 177.584 0.026 0.000 1.153 23 A CA 1.055 53.113 52.037 0.035 0.000 0.692 23 A CB 0.000 19.023 19.000 0.038 0.000 0.799 23 A HN 0.364 nan 8.150 nan 0.000 0.458 24 E N -0.872 119.343 120.200 0.026 0.000 2.485 24 E HA 0.318 4.669 4.350 0.002 0.000 0.213 24 E C 0.470 177.076 176.600 0.010 0.000 0.923 24 E CA 0.227 56.637 56.400 0.017 0.000 1.054 24 E CB 0.369 30.079 29.700 0.017 0.000 1.077 24 E HN 0.450 nan 8.360 nan 0.000 0.509 25 A N 2.159 124.989 122.820 0.016 0.000 2.328 25 A HA 0.109 4.430 4.320 0.002 0.000 0.284 25 A C -0.288 177.306 177.584 0.017 0.000 1.160 25 A CA -0.453 51.593 52.037 0.014 0.000 0.818 25 A CB 0.432 19.448 19.000 0.027 0.000 1.087 25 A HN -0.062 nan 8.150 nan 0.000 0.504 26 D N 2.734 123.133 120.400 -0.002 0.000 2.342 26 D HA 0.189 4.831 4.640 0.002 0.000 0.260 26 D C 0.375 176.675 176.300 0.000 0.000 1.278 26 D CA 0.303 54.291 54.000 -0.021 0.000 0.910 26 D CB 0.294 41.060 40.800 -0.056 0.000 1.079 26 D HN 0.473 nan 8.370 nan 0.000 0.496 27 L N 2.662 123.901 121.223 0.027 0.000 2.766 27 L HA -0.001 4.340 4.340 0.002 0.000 0.242 27 L C 2.308 179.176 176.870 -0.004 0.000 1.136 27 L CA -0.074 54.835 54.840 0.115 0.000 0.933 27 L CB 0.079 42.245 42.059 0.179 0.000 1.241 27 L HN 0.294 nan 8.230 nan 0.000 0.522 28 S N 1.229 116.885 115.700 -0.074 0.000 2.402 28 S HA -0.267 4.205 4.470 0.002 0.000 0.233 28 S C 1.961 176.475 174.600 -0.144 0.000 1.030 28 S CA 1.430 59.581 58.200 -0.081 0.000 1.003 28 S CB -0.471 62.688 63.200 -0.069 0.000 0.813 28 S HN 0.648 nan 8.310 nan 0.000 0.477 29 R N 0.238 120.544 120.500 -0.323 0.000 2.313 29 R HA 0.263 4.604 4.340 0.002 0.000 0.199 29 R C -0.257 175.848 176.300 -0.325 0.000 0.958 29 R CA -0.021 55.871 56.100 -0.345 0.000 1.047 29 R CB -0.407 29.639 30.300 -0.423 0.000 0.955 29 R HN 0.439 nan 8.270 nan 0.000 0.481 30 F N 1.309 121.294 119.950 0.059 0.000 2.440 30 F HA 0.294 4.822 4.527 0.002 0.000 0.328 30 F C 1.066 176.875 175.800 0.015 0.000 1.070 30 F CA -1.256 56.784 58.000 0.066 0.000 1.011 30 F CB 1.293 40.341 39.000 0.080 0.000 1.226 30 F HN -0.003 nan 8.300 nan 0.000 0.491 31 S N 0.155 115.980 115.700 0.207 0.000 2.617 31 S HA 0.101 4.572 4.470 0.002 0.000 0.259 31 S C 0.858 175.499 174.600 0.067 0.000 1.301 31 S CA -0.699 57.554 58.200 0.088 0.000 0.984 31 S CB 0.795 64.019 63.200 0.039 0.000 0.954 31 S HN 0.686 nan 8.310 nan 0.000 0.572 32 E N 1.094 121.313 120.200 0.031 0.000 2.077 32 E HA -0.175 4.176 4.350 0.002 0.000 0.193 32 E C 1.974 178.564 176.600 -0.017 0.000 0.989 32 E CA 1.535 57.946 56.400 0.019 0.000 0.800 32 E CB -0.292 29.414 29.700 0.010 0.000 0.746 32 E HN 0.765 nan 8.360 nan 0.000 0.452 33 E N 0.922 121.098 120.200 -0.041 0.000 2.077 33 E HA -0.176 4.175 4.350 0.002 0.000 0.193 33 E C 2.037 178.530 176.600 -0.177 0.000 0.989 33 E CA 0.887 57.236 56.400 -0.085 0.000 0.800 33 E CB -0.128 29.527 29.700 -0.074 0.000 0.746 33 E HN 0.374 nan 8.360 nan 0.000 0.452 34 E N 0.876 120.928 120.200 -0.246 0.000 2.150 34 E HA -0.122 4.229 4.350 0.002 0.000 0.193 34 E C 2.074 178.380 176.600 -0.490 0.000 0.985 34 E CA 0.735 56.777 56.400 -0.596 0.000 0.814 34 E CB -0.089 29.237 29.700 -0.622 0.000 0.752 34 E HN 0.205 nan 8.360 nan 0.000 0.466 35 A N 1.513 124.242 122.820 -0.153 0.000 1.933 35 A HA -0.258 4.063 4.320 0.002 0.000 0.218 35 A C 1.801 179.327 177.584 -0.097 0.000 1.175 35 A CA 1.848 53.867 52.037 -0.030 0.000 0.628 35 A CB -0.497 18.561 19.000 0.097 0.000 0.814 35 A HN 0.177 nan 8.150 nan 0.000 0.444 36 D N -0.149 120.186 120.400 -0.108 0.000 2.116 36 D HA -0.159 4.482 4.640 0.002 0.000 0.193 36 D C 1.882 178.106 176.300 -0.127 0.000 0.998 36 D CA 1.460 55.403 54.000 -0.095 0.000 0.836 36 D CB -0.146 40.615 40.800 -0.064 0.000 0.951 36 D HN 0.425 nan 8.370 nan 0.000 0.449 37 L N -0.001 121.111 121.223 -0.186 0.000 2.046 37 L HA -0.156 4.185 4.340 0.002 0.000 0.208 37 L C 2.609 179.430 176.870 -0.082 0.000 1.077 37 L CA 1.071 55.822 54.840 -0.148 0.000 0.747 37 L CB -0.696 41.224 42.059 -0.232 0.000 0.896 37 L HN 0.088 nan 8.230 nan 0.000 0.432 38 A N 0.076 122.843 122.820 -0.088 0.000 1.873 38 A HA -0.201 4.120 4.320 0.002 0.000 0.218 38 A C 2.344 179.993 177.584 0.107 0.000 1.193 38 A CA 2.268 54.376 52.037 0.119 0.000 0.629 38 A CB -0.973 18.008 19.000 -0.031 0.000 0.826 38 A HN 0.206 nan 8.150 nan 0.000 0.447 39 V N -0.139 119.737 119.914 -0.064 0.000 2.261 39 V HA -0.276 3.845 4.120 0.002 0.000 0.246 39 V C 2.656 178.570 176.094 -0.301 0.000 1.047 39 V CA 2.273 64.441 62.300 -0.219 0.000 1.015 39 V CB -0.853 30.729 31.823 -0.402 0.000 0.642 39 V HN 0.517 nan 8.190 nan 0.000 0.446 40 R N -0.693 119.631 120.500 -0.293 0.000 2.091 40 R HA -0.166 4.175 4.340 0.002 0.000 0.238 40 R C 2.338 178.675 176.300 0.063 0.000 1.136 40 R CA 1.856 57.897 56.100 -0.098 0.000 0.959 40 R CB -0.403 29.915 30.300 0.030 0.000 0.856 40 R HN 0.472 nan 8.270 nan 0.000 0.437 41 M N -0.203 119.419 119.600 0.038 0.000 2.159 41 M HA -0.152 4.330 4.480 0.002 0.000 0.263 41 M C 2.298 178.692 176.300 0.157 0.000 1.063 41 M CA 1.323 56.654 55.300 0.052 0.000 1.110 41 M CB -0.136 32.386 32.600 -0.130 0.000 1.374 41 M HN -0.010 nan 8.290 nan 0.000 0.411 42 V N -0.640 119.387 119.914 0.188 0.000 2.453 42 V HA -0.267 3.854 4.120 0.002 0.000 0.247 42 V C 2.245 178.398 176.094 0.098 0.000 1.048 42 V CA 2.148 64.538 62.300 0.149 0.000 1.049 42 V CB -0.836 31.042 31.823 0.091 0.000 0.672 42 V HN 0.481 nan 8.190 nan 0.000 0.457 43 H N 1.026 120.090 119.070 -0.010 0.000 2.352 43 H HA -0.167 4.390 4.556 0.002 0.000 0.299 43 H C 2.101 177.455 175.328 0.042 0.000 1.097 43 H CA 2.124 58.186 56.048 0.024 0.000 1.311 43 H CB -0.197 29.627 29.762 0.104 0.000 1.377 43 H HN 0.367 nan 8.280 nan 0.000 0.504 44 A N -0.352 122.511 122.820 0.070 0.000 2.015 44 A HA -0.099 4.222 4.320 0.002 0.000 0.219 44 A C 2.498 180.072 177.584 -0.017 0.000 1.163 44 A CA 1.330 53.376 52.037 0.015 0.000 0.646 44 A CB -0.864 18.188 19.000 0.086 0.000 0.806 44 A HN 0.787 nan 8.150 nan 0.000 0.448 45 C N -4.318 114.986 119.300 0.007 0.000 3.230 45 C HA 0.586 5.047 4.460 0.002 0.000 0.300 45 C C 1.848 176.833 174.990 -0.008 0.000 1.292 45 C CA 0.258 59.284 59.018 0.013 0.000 1.707 45 C CB -0.276 27.497 27.740 0.055 0.000 2.181 45 C HN 1.548 nan 8.230 nan 0.000 0.655 46 G N 1.292 110.075 108.800 -0.028 0.000 2.162 46 G HA2 -0.207 3.754 3.960 0.002 0.000 0.260 46 G HA3 -0.207 3.754 3.960 0.002 0.000 0.260 46 G C 0.144 175.041 174.900 -0.005 0.000 0.976 46 G CA 0.618 45.697 45.100 -0.035 0.000 0.655 46 G HN 1.279 nan 8.290 nan 0.000 0.533 47 S N -0.349 115.360 115.700 0.014 0.000 2.601 47 S HA 0.542 5.013 4.470 0.002 0.000 0.312 47 S C 1.494 176.097 174.600 0.004 0.000 1.107 47 S CA 0.151 58.357 58.200 0.010 0.000 1.129 47 S CB 1.424 64.633 63.200 0.015 0.000 0.982 47 S HN 0.652 nan 8.310 nan 0.000 0.469 48 V N 5.081 124.992 119.914 -0.005 0.000 2.594 48 V HA -0.109 4.012 4.120 0.002 0.000 0.253 48 V C 2.199 178.259 176.094 -0.057 0.000 1.069 48 V CA 1.919 64.209 62.300 -0.016 0.000 1.082 48 V CB -0.625 31.194 31.823 -0.006 0.000 0.680 48 V HN 0.830 nan 8.190 nan 0.000 0.469 49 E N 0.072 120.238 120.200 -0.057 0.000 2.409 49 E HA -0.073 4.279 4.350 0.002 0.000 0.198 49 E C 2.243 178.751 176.600 -0.152 0.000 1.024 49 E CA 0.812 57.160 56.400 -0.085 0.000 0.861 49 E CB -0.248 29.420 29.700 -0.054 0.000 0.788 49 E HN 0.630 nan 8.360 nan 0.000 0.521 50 A N 1.024 123.744 122.820 -0.166 0.000 2.024 50 A HA -0.235 4.087 4.320 0.002 0.000 0.220 50 A C 2.383 179.443 177.584 -0.873 0.000 1.164 50 A CA 1.947 53.835 52.037 -0.248 0.000 0.643 50 A CB -1.169 17.844 19.000 0.021 0.000 0.806 50 A HN 0.429 nan 8.150 nan 0.000 0.451 51 T N -1.348 112.667 114.554 -0.898 0.000 2.822 51 T HA -0.221 4.130 4.350 0.002 0.000 0.270 51 T C 1.737 176.141 174.700 -0.493 0.000 1.064 51 T CA 1.394 62.892 62.100 -1.003 0.000 1.131 51 T CB -0.562 68.179 68.868 -0.211 0.000 0.858 51 T HN 0.631 nan 8.240 nan 0.000 0.483 52 R N 1.071 121.382 120.500 -0.314 0.000 2.189 52 R HA 0.036 4.377 4.340 0.002 0.000 0.223 52 R C 2.254 178.486 176.300 -0.113 0.000 1.092 52 R CA 1.104 57.109 56.100 -0.158 0.000 0.989 52 R CB -0.324 29.905 30.300 -0.117 0.000 0.876 52 R HN 0.598 nan 8.270 nan 0.000 0.457 53 Q N -0.176 119.528 119.800 -0.160 0.000 2.319 53 Q HA 0.188 4.529 4.340 0.002 0.000 0.202 53 Q C -0.193 175.911 176.000 0.174 0.000 0.896 53 Q CA -0.136 55.668 55.803 0.002 0.000 0.942 53 Q CB 0.424 29.179 28.738 0.028 0.000 1.083 53 Q HN 0.250 nan 8.270 nan 0.000 0.510 54 F N 0.992 120.910 119.950 -0.054 0.000 2.427 54 F HA 0.300 4.828 4.527 0.002 0.000 0.352 54 F C 0.089 175.702 175.800 -0.312 0.000 1.100 54 F CA -0.939 56.894 58.000 -0.279 0.000 1.191 54 F CB 1.018 39.810 39.000 -0.346 0.000 1.128 54 F HN -0.247 nan 8.300 nan 0.000 0.533 55 V N 4.830 124.518 119.914 -0.376 0.000 2.482 55 V HA 0.310 4.431 4.120 0.002 0.000 0.295 55 V C -0.814 174.935 176.094 -0.575 0.000 1.026 55 V CA -0.812 61.325 62.300 -0.272 0.000 0.856 55 V CB 1.644 33.451 31.823 -0.027 0.000 1.001 55 V HN 0.482 nan 8.190 nan 0.000 0.424 56 F N 3.008 122.934 119.950 -0.040 0.000 2.402 56 F HA 0.518 5.046 4.527 0.002 0.000 0.355 56 F C 1.024 176.705 175.800 -0.198 0.000 1.123 56 F CA -0.583 57.299 58.000 -0.196 0.000 1.021 56 F CB 1.896 40.835 39.000 -0.102 0.000 1.160 56 F HN 0.552 nan 8.300 nan 0.000 0.451 57 S N 3.062 118.562 115.700 -0.334 0.000 2.580 57 S HA 0.153 4.625 4.470 0.002 0.000 0.266 57 S C -1.794 172.754 174.600 -0.086 0.000 1.354 57 S CA -0.890 57.014 58.200 -0.494 0.000 1.008 57 S CB 0.899 63.408 63.200 -1.151 0.000 0.898 57 S HN 0.404 nan 8.310 nan 0.000 0.555 58 P HA -0.135 nan 4.420 nan 0.000 0.217 58 P C 0.346 177.660 177.300 0.024 0.000 1.162 58 P CA 1.559 64.664 63.100 0.008 0.000 0.901 58 P CB -0.054 31.645 31.700 -0.002 0.000 0.793 59 D N -2.532 117.871 120.400 0.005 0.000 2.427 59 D HA 0.075 4.716 4.640 0.002 0.000 0.224 59 D C 1.223 177.515 176.300 -0.012 0.000 1.157 59 D CA -0.257 53.740 54.000 -0.005 0.000 0.828 59 D CB -0.470 40.317 40.800 -0.021 0.000 0.974 59 D HN 0.137 nan 8.370 nan 0.000 0.498 60 F N 2.282 122.193 119.950 -0.065 0.000 2.026 60 F HA -0.293 4.235 4.527 0.002 0.000 0.296 60 F C 2.245 178.027 175.800 -0.030 0.000 1.133 60 F CA 1.832 59.811 58.000 -0.035 0.000 1.188 60 F CB -0.330 38.675 39.000 0.009 0.000 0.968 60 F HN -0.048 nan 8.300 nan 0.000 0.476 61 V N -0.281 119.665 119.914 0.054 0.000 2.407 61 V HA -0.194 3.927 4.120 0.002 0.000 0.248 61 V C 2.350 178.332 176.094 -0.186 0.000 1.055 61 V CA 2.103 64.332 62.300 -0.119 0.000 1.049 61 V CB -1.552 30.244 31.823 -0.046 0.000 0.662 61 V HN 0.580 nan 8.190 nan 0.000 0.455 62 S N 2.628 118.255 115.700 -0.123 0.000 2.348 62 S HA -0.227 4.245 4.470 0.002 0.000 0.221 62 S C 2.138 176.655 174.600 -0.139 0.000 1.033 62 S CA 1.963 60.099 58.200 -0.106 0.000 1.010 62 S CB -1.336 61.825 63.200 -0.065 0.000 0.891 62 S HN 0.937 nan 8.310 nan 0.000 0.442 63 S N 3.076 118.680 115.700 -0.161 0.000 2.382 63 S HA 0.129 4.600 4.470 0.002 0.000 0.228 63 S C 2.159 176.625 174.600 -0.224 0.000 1.027 63 S CA 0.854 58.957 58.200 -0.161 0.000 0.991 63 S CB -1.016 62.109 63.200 -0.126 0.000 0.823 63 S HN 0.823 nan 8.310 nan 0.000 0.469 64 A N 1.991 124.578 122.820 -0.388 0.000 1.968 64 A HA 0.073 4.394 4.320 0.002 0.000 0.217 64 A C 2.259 179.698 177.584 -0.242 0.000 1.169 64 A CA 1.259 53.052 52.037 -0.406 0.000 0.638 64 A CB -0.563 17.955 19.000 -0.804 0.000 0.812 64 A HN 0.501 nan 8.150 nan 0.000 0.446 65 R N -0.413 119.962 120.500 -0.209 0.000 2.090 65 R HA 0.004 4.346 4.340 0.002 0.000 0.228 65 R C 2.241 178.482 176.300 -0.098 0.000 1.110 65 R CA 1.266 57.291 56.100 -0.126 0.000 0.973 65 R CB -0.345 29.894 30.300 -0.102 0.000 0.869 65 R HN 0.413 nan 8.270 nan 0.000 0.440 66 A N 0.804 123.563 122.820 -0.101 0.000 1.902 66 A HA -0.087 4.234 4.320 0.002 0.000 0.217 66 A C 2.362 179.903 177.584 -0.072 0.000 1.181 66 A CA 1.593 53.585 52.037 -0.075 0.000 0.623 66 A CB -0.867 18.092 19.000 -0.068 0.000 0.818 66 A HN 0.510 nan 8.150 nan 0.000 0.443 67 A N -0.673 122.094 122.820 -0.088 0.000 1.908 67 A HA -0.084 4.237 4.320 0.002 0.000 0.218 67 A C 2.036 179.579 177.584 -0.068 0.000 1.181 67 A CA 1.869 53.860 52.037 -0.077 0.000 0.627 67 A CB -0.551 18.395 19.000 -0.091 0.000 0.818 67 A HN 0.405 nan 8.150 nan 0.000 0.445 68 L N -0.422 120.756 121.223 -0.075 0.000 2.056 68 L HA -0.059 4.282 4.340 0.002 0.000 0.207 68 L C 2.302 179.142 176.870 -0.050 0.000 1.078 68 L CA 1.869 56.672 54.840 -0.062 0.000 0.749 68 L CB -0.713 41.309 42.059 -0.063 0.000 0.901 68 L HN 0.351 nan 8.230 nan 0.000 0.433 69 K N -1.023 119.346 120.400 -0.050 0.000 2.211 69 K HA -0.030 4.291 4.320 0.002 0.000 0.203 69 K C 1.887 178.464 176.600 -0.037 0.000 1.050 69 K CA 1.001 57.264 56.287 -0.041 0.000 0.945 69 K CB -0.091 32.384 32.500 -0.040 0.000 0.732 69 K HN 0.291 nan 8.250 nan 0.000 0.451 70 A N 0.110 122.906 122.820 -0.040 0.000 2.167 70 A HA 0.114 4.435 4.320 0.002 0.000 0.214 70 A C 1.387 178.951 177.584 -0.033 0.000 1.151 70 A CA 1.109 53.125 52.037 -0.035 0.000 0.735 70 A CB -0.165 18.813 19.000 -0.036 0.000 0.802 70 A HN 0.414 nan 8.150 nan 0.000 0.467 71 G N -2.305 106.473 108.800 -0.037 0.000 2.163 71 G HA2 0.162 4.123 3.960 0.002 0.000 0.213 71 G HA3 0.162 4.123 3.960 0.002 0.000 0.213 71 G C 0.384 175.259 174.900 -0.042 0.000 0.991 71 G CA 0.105 45.184 45.100 -0.036 0.000 0.653 71 G HN 1.528 nan 8.290 nan 0.000 0.518 72 A N 1.459 124.250 122.820 -0.048 0.000 2.540 72 A HA 0.586 4.908 4.320 0.002 0.000 0.239 72 A C -0.874 176.668 177.584 -0.069 0.000 1.061 72 A CA 0.019 52.022 52.037 -0.057 0.000 0.758 72 A CB 0.206 19.170 19.000 -0.061 0.000 0.991 72 A HN 0.316 nan 8.150 nan 0.000 0.502 73 P HA 0.317 nan 4.420 nan 0.000 0.274 73 P C -0.749 176.473 177.300 -0.131 0.000 1.246 73 P CA -0.102 62.935 63.100 -0.104 0.000 0.795 73 P CB 0.759 32.386 31.700 -0.121 0.000 1.006 74 I N 1.881 122.366 120.570 -0.141 0.000 2.328 74 I HA 0.243 4.415 4.170 0.002 0.000 0.287 74 I C 0.320 176.282 176.117 -0.258 0.000 1.012 74 I CA -0.719 60.487 61.300 -0.156 0.000 1.195 74 I CB 0.658 38.598 38.000 -0.100 0.000 1.350 74 I HN 0.068 nan 8.210 nan 0.000 0.464 75 L N 6.118 127.093 121.223 -0.414 0.000 2.290 75 L HA 0.408 4.750 4.340 0.002 0.000 0.284 75 L C -0.601 175.945 176.870 -0.540 0.000 1.078 75 L CA -0.379 53.980 54.840 -0.803 0.000 0.815 75 L CB 1.001 42.090 42.059 -1.616 0.000 1.162 75 L HN 0.607 nan 8.230 nan 0.000 0.435 76 C N 1.786 120.909 119.300 -0.296 0.000 2.417 76 C HA 0.208 4.669 4.460 0.002 0.000 0.324 76 C C 1.371 176.510 174.990 0.249 0.000 1.240 76 C CA -0.822 58.191 59.018 -0.007 0.000 1.632 76 C CB 1.448 29.169 27.740 -0.032 0.000 2.241 76 C HN 0.885 nan 8.230 nan 0.000 0.499 77 D N 1.532 122.121 120.400 0.315 0.000 2.183 77 D HA 0.003 4.644 4.640 0.002 0.000 0.203 77 D C 0.556 176.950 176.300 0.156 0.000 0.969 77 D CA 0.826 55.011 54.000 0.308 0.000 0.842 77 D CB 0.252 41.171 40.800 0.199 0.000 0.957 77 D HN 0.592 nan 8.370 nan 0.000 0.484 78 A N 0.000 122.874 122.820 0.089 0.000 2.401 78 A HA 0.362 4.683 4.320 0.002 0.000 0.310 78 A C 0.723 178.288 177.584 -0.031 0.000 1.075 78 A CA -0.639 51.419 52.037 0.034 0.000 0.746 78 A CB 1.653 20.671 19.000 0.031 0.000 1.277 78 A HN -0.059 nan 8.150 nan 0.000 0.425 79 E N 1.271 121.426 120.200 -0.074 0.000 2.110 79 E HA -0.191 4.160 4.350 0.002 0.000 0.193 79 E C 1.438 177.826 176.600 -0.353 0.000 0.988 79 E CA 1.243 57.488 56.400 -0.257 0.000 0.804 79 E CB -0.205 29.363 29.700 -0.220 0.000 0.745 79 E HN 0.706 nan 8.360 nan 0.000 0.458 80 M N 0.559 120.105 119.600 -0.089 0.000 2.106 80 M HA -0.165 4.317 4.480 0.002 0.000 0.259 80 M C 2.491 178.794 176.300 0.006 0.000 1.068 80 M CA 1.166 56.484 55.300 0.031 0.000 1.100 80 M CB -0.809 31.829 32.600 0.063 0.000 1.351 80 M HN 0.042 nan 8.290 nan 0.000 0.404 81 V N 0.439 120.341 119.914 -0.020 0.000 2.261 81 V HA -0.260 3.861 4.120 0.002 0.000 0.246 81 V C 2.702 178.778 176.094 -0.029 0.000 1.047 81 V CA 1.992 64.288 62.300 -0.006 0.000 1.015 81 V CB -1.366 30.455 31.823 -0.003 0.000 0.642 81 V HN 0.519 nan 8.190 nan 0.000 0.446 82 A N -0.871 121.889 122.820 -0.100 0.000 1.948 82 A HA -0.301 4.020 4.320 0.002 0.000 0.220 82 A C 1.963 179.505 177.584 -0.070 0.000 1.177 82 A CA 2.331 54.295 52.037 -0.121 0.000 0.636 82 A CB -0.942 17.939 19.000 -0.198 0.000 0.815 82 A HN 0.775 nan 8.150 nan 0.000 0.449 83 H N -1.482 117.601 119.070 0.022 0.000 2.462 83 H HA 0.026 4.583 4.556 0.002 0.000 0.292 83 H C 2.211 177.556 175.328 0.028 0.000 1.049 83 H CA 0.401 56.463 56.048 0.023 0.000 1.334 83 H CB 0.058 29.835 29.762 0.024 0.000 1.404 83 H HN 0.545 nan 8.280 nan 0.000 0.544 84 G N 0.502 109.382 108.800 0.132 0.000 2.813 84 G HA2 -0.015 3.946 3.960 0.002 0.000 0.209 84 G HA3 -0.015 3.946 3.960 0.002 0.000 0.209 84 G C 0.285 175.235 174.900 0.083 0.000 1.150 84 G CA -0.055 45.108 45.100 0.104 0.000 0.785 84 G HN 0.057 nan 8.290 nan 0.000 0.535 85 V N 2.210 122.161 119.914 0.063 0.000 2.415 85 V HA 0.142 4.264 4.120 0.002 0.000 0.267 85 V C 0.449 176.569 176.094 0.044 0.000 1.042 85 V CA -0.113 62.213 62.300 0.043 0.000 1.000 85 V CB 0.585 32.418 31.823 0.018 0.000 1.015 85 V HN 0.074 nan 8.190 nan 0.000 0.478 86 T N 7.605 122.183 114.554 0.040 0.000 2.750 86 T HA 0.106 4.458 4.350 0.002 0.000 0.286 86 T C 1.418 176.125 174.700 0.012 0.000 0.911 86 T CA -0.458 61.657 62.100 0.026 0.000 1.130 86 T CB 0.190 69.067 68.868 0.017 0.000 0.873 86 T HN 0.530 nan 8.240 nan 0.000 0.536 87 R N 3.021 123.528 120.500 0.011 0.000 2.091 87 R HA -0.069 4.272 4.340 0.002 0.000 0.238 87 R C 2.507 178.802 176.300 -0.007 0.000 1.136 87 R CA 1.332 57.434 56.100 0.002 0.000 0.959 87 R CB -1.269 29.034 30.300 0.005 0.000 0.856 87 R HN 0.690 nan 8.270 nan 0.000 0.437 88 A N 1.005 123.818 122.820 -0.011 0.000 2.186 88 A HA -0.149 4.172 4.320 0.002 0.000 0.219 88 A C 2.147 179.719 177.584 -0.021 0.000 1.159 88 A CA 1.269 53.295 52.037 -0.018 0.000 0.680 88 A CB -0.390 18.595 19.000 -0.025 0.000 0.787 88 A HN 0.232 nan 8.150 nan 0.000 0.467 89 R N -1.129 119.360 120.500 -0.017 0.000 2.156 89 R HA 0.242 4.583 4.340 0.002 0.000 0.207 89 R C 0.034 176.325 176.300 -0.015 0.000 1.040 89 R CA -0.192 55.897 56.100 -0.017 0.000 1.013 89 R CB -0.194 30.100 30.300 -0.010 0.000 0.931 89 R HN 0.445 nan 8.270 nan 0.000 0.465 90 L N 2.231 123.446 121.223 -0.014 0.000 2.559 90 L HA -0.036 4.305 4.340 0.002 0.000 0.282 90 L C -1.522 175.336 176.870 -0.021 0.000 1.232 90 L CA -0.883 53.946 54.840 -0.018 0.000 0.885 90 L CB 0.247 42.295 42.059 -0.019 0.000 1.131 90 L HN -0.022 nan 8.230 nan 0.000 0.498 91 P HA -0.038 nan 4.420 nan 0.000 0.218 91 P C 0.140 177.425 177.300 -0.024 0.000 1.152 91 P CA 0.805 63.891 63.100 -0.024 0.000 0.826 91 P CB 0.377 32.060 31.700 -0.028 0.000 0.790 92 A N -0.810 121.995 122.820 -0.025 0.000 3.176 92 A HA 0.568 4.889 4.320 0.002 0.000 0.265 92 A C 0.906 178.476 177.584 -0.024 0.000 0.936 92 A CA -0.008 52.014 52.037 -0.024 0.000 1.033 92 A CB -0.843 18.141 19.000 -0.027 0.000 1.158 92 A HN 0.137 nan 8.150 nan 0.000 0.485 93 G N 1.280 110.067 108.800 -0.022 0.000 2.422 93 G HA2 -0.287 3.674 3.960 0.002 0.000 0.301 93 G HA3 -0.287 3.674 3.960 0.002 0.000 0.301 93 G C -0.049 174.836 174.900 -0.026 0.000 0.981 93 G CA 0.452 45.540 45.100 -0.021 0.000 0.994 93 G HN 0.762 nan 8.290 nan 0.000 0.514 94 N N 0.579 119.261 118.700 -0.030 0.000 2.454 94 N HA 0.114 4.855 4.740 0.002 0.000 0.254 94 N C 0.374 175.860 175.510 -0.041 0.000 1.228 94 N CA 0.361 53.388 53.050 -0.039 0.000 0.900 94 N CB 0.791 39.253 38.487 -0.042 0.000 1.089 94 N HN 0.547 nan 8.380 nan 0.000 0.449 95 E N 0.777 120.947 120.200 -0.050 0.000 2.313 95 E HA 0.282 4.634 4.350 0.002 0.000 0.272 95 E C -0.649 175.908 176.600 -0.073 0.000 1.038 95 E CA -0.486 55.881 56.400 -0.055 0.000 0.863 95 E CB 1.491 31.156 29.700 -0.059 0.000 1.060 95 E HN 0.203 nan 8.360 nan 0.000 0.402 96 V N 4.749 124.623 119.914 -0.068 0.000 2.325 96 V HA 0.314 4.436 4.120 0.002 0.000 0.280 96 V C -0.236 175.803 176.094 -0.091 0.000 1.016 96 V CA -0.433 61.818 62.300 -0.082 0.000 0.818 96 V CB 0.479 32.270 31.823 -0.054 0.000 1.019 96 V HN 0.537 nan 8.190 nan 0.000 0.434 97 I N 4.148 124.634 120.570 -0.139 0.000 2.377 97 I HA 0.562 4.734 4.170 0.002 0.000 0.293 97 I C -0.344 175.687 176.117 -0.144 0.000 0.987 97 I CA -0.338 60.877 61.300 -0.141 0.000 1.185 97 I CB 1.748 39.626 38.000 -0.203 0.000 1.341 97 I HN 0.628 nan 8.210 nan 0.000 0.455 98 C N 4.515 123.786 119.300 -0.048 0.000 2.535 98 C HA 0.527 4.989 4.460 0.002 0.000 0.319 98 C C 0.939 175.987 174.990 0.097 0.000 1.171 98 C CA -0.182 58.859 59.018 0.037 0.000 1.394 98 C CB 0.991 28.725 27.740 -0.009 0.000 1.990 98 C HN 0.946 nan 8.230 nan 0.000 0.466 99 T N 3.402 118.089 114.554 0.221 0.000 3.132 99 T HA 0.067 4.418 4.350 0.002 0.000 0.274 99 T C 1.464 176.240 174.700 0.126 0.000 1.011 99 T CA -0.129 62.079 62.100 0.181 0.000 0.899 99 T CB 0.043 69.073 68.868 0.271 0.000 1.089 99 T HN 0.677 nan 8.240 nan 0.000 0.543 100 L N 1.402 122.695 121.223 0.117 0.000 2.127 100 L HA 0.007 4.349 4.340 0.002 0.000 0.211 100 L C 1.647 178.539 176.870 0.038 0.000 1.089 100 L CA 1.772 56.649 54.840 0.062 0.000 0.757 100 L CB -0.440 41.652 42.059 0.056 0.000 0.899 100 L HN 0.257 nan 8.230 nan 0.000 0.434 101 R N 0.006 120.531 120.500 0.042 0.000 2.362 101 R HA 0.131 4.472 4.340 0.002 0.000 0.227 101 R C 0.154 176.472 176.300 0.031 0.000 0.905 101 R CA -0.342 55.777 56.100 0.032 0.000 1.067 101 R CB -0.432 29.889 30.300 0.035 0.000 1.078 101 R HN 0.380 nan 8.270 nan 0.000 0.516 102 D N 2.419 122.842 120.400 0.039 0.000 2.533 102 D HA -0.028 4.613 4.640 0.002 0.000 0.236 102 D C -1.513 174.800 176.300 0.021 0.000 1.137 102 D CA -1.307 52.714 54.000 0.035 0.000 0.867 102 D CB 1.607 42.436 40.800 0.048 0.000 1.170 102 D HN -0.092 nan 8.370 nan 0.000 0.474 103 P HA -0.143 nan 4.420 nan 0.000 0.218 103 P C 0.618 177.921 177.300 0.006 0.000 1.146 103 P CA 1.279 64.386 63.100 0.011 0.000 0.820 103 P CB 0.209 31.916 31.700 0.012 0.000 0.778 104 R N -2.030 118.474 120.500 0.007 0.000 2.313 104 R HA 0.116 4.457 4.340 0.002 0.000 0.199 104 R C 1.918 178.211 176.300 -0.012 0.000 0.958 104 R CA 0.721 56.821 56.100 -0.000 0.000 1.047 104 R CB -1.263 29.040 30.300 0.005 0.000 0.955 104 R HN 0.133 nan 8.270 nan 0.000 0.481 105 T N 1.420 115.966 114.554 -0.013 0.000 2.737 105 T HA -0.038 4.313 4.350 0.002 0.000 0.265 105 T C -0.938 173.735 174.700 -0.046 0.000 1.038 105 T CA 1.096 63.176 62.100 -0.033 0.000 1.144 105 T CB -0.630 68.222 68.868 -0.026 0.000 0.866 105 T HN 0.146 nan 8.240 nan 0.000 0.434 106 P HA -0.015 nan 4.420 nan 0.000 0.215 106 P C 1.571 178.849 177.300 -0.036 0.000 1.157 106 P CA 1.288 64.368 63.100 -0.033 0.000 0.868 106 P CB -0.228 31.460 31.700 -0.020 0.000 0.788 107 A N -0.473 122.331 122.820 -0.027 0.000 1.884 107 A HA -0.235 4.086 4.320 0.002 0.000 0.219 107 A C 2.229 179.792 177.584 -0.035 0.000 1.197 107 A CA 1.965 53.987 52.037 -0.025 0.000 0.637 107 A CB -1.816 17.174 19.000 -0.016 0.000 0.827 107 A HN 0.116 nan 8.150 nan 0.000 0.450 108 L N -0.955 120.242 121.223 -0.044 0.000 2.046 108 L HA -0.172 4.169 4.340 0.002 0.000 0.208 108 L C 3.101 179.917 176.870 -0.089 0.000 1.077 108 L CA 1.107 55.910 54.840 -0.061 0.000 0.747 108 L CB -0.582 41.432 42.059 -0.074 0.000 0.896 108 L HN 0.431 nan 8.230 nan 0.000 0.432 109 A N 0.018 122.776 122.820 -0.102 0.000 1.940 109 A HA -0.200 4.121 4.320 0.002 0.000 0.219 109 A C 2.507 180.041 177.584 -0.084 0.000 1.176 109 A CA 1.899 53.863 52.037 -0.121 0.000 0.631 109 A CB -0.712 18.224 19.000 -0.107 0.000 0.814 109 A HN 0.418 nan 8.150 nan 0.000 0.446 110 A N -0.378 122.407 122.820 -0.058 0.000 1.897 110 A HA -0.102 4.220 4.320 0.002 0.000 0.215 110 A C 1.914 179.477 177.584 -0.035 0.000 1.181 110 A CA 1.462 53.474 52.037 -0.042 0.000 0.620 110 A CB -0.435 18.547 19.000 -0.031 0.000 0.821 110 A HN 0.620 nan 8.150 nan 0.000 0.443 111 E N -0.322 119.857 120.200 -0.034 0.000 2.106 111 E HA -0.092 4.260 4.350 0.002 0.000 0.192 111 E C 1.560 178.148 176.600 -0.020 0.000 0.984 111 E CA 0.900 57.286 56.400 -0.023 0.000 0.806 111 E CB -0.112 29.577 29.700 -0.017 0.000 0.750 111 E HN 0.534 nan 8.360 nan 0.000 0.458 112 I N -0.068 120.482 120.570 -0.033 0.000 3.226 112 I HA 0.035 4.206 4.170 0.002 0.000 0.277 112 I C 1.131 177.234 176.117 -0.023 0.000 1.243 112 I CA 0.680 61.968 61.300 -0.020 0.000 1.459 112 I CB -0.764 37.209 38.000 -0.045 0.000 1.093 112 I HN 0.132 nan 8.210 nan 0.000 0.453 113 G N 3.119 111.894 108.800 -0.040 0.000 2.417 113 G HA2 -0.292 3.669 3.960 0.002 0.000 0.291 113 G HA3 -0.292 3.669 3.960 0.002 0.000 0.291 113 G C -0.171 174.699 174.900 -0.050 0.000 1.094 113 G CA 0.484 45.562 45.100 -0.036 0.000 1.146 113 G HN 0.539 nan 8.290 nan 0.000 0.519 114 N N -1.616 117.031 118.700 -0.087 0.000 3.106 114 N HA 0.681 5.422 4.740 0.002 0.000 0.253 114 N C 0.430 175.861 175.510 -0.132 0.000 1.506 114 N CA -0.347 52.631 53.050 -0.119 0.000 0.876 114 N CB 0.917 39.276 38.487 -0.214 0.000 1.452 114 N HN 0.401 nan 8.380 nan 0.000 0.542 115 T N -1.071 113.404 114.554 -0.132 0.000 2.813 115 T HA 0.239 4.591 4.350 0.002 0.000 0.297 115 T C 1.152 175.764 174.700 -0.148 0.000 1.036 115 T CA -0.127 61.908 62.100 -0.109 0.000 1.044 115 T CB 0.928 69.752 68.868 -0.073 0.000 0.993 115 T HN 0.480 nan 8.240 nan 0.000 0.535 116 R N 0.594 121.033 120.500 -0.102 0.000 2.096 116 R HA -0.062 4.280 4.340 0.002 0.000 0.235 116 R C 2.917 179.145 176.300 -0.120 0.000 1.127 116 R CA 1.448 57.487 56.100 -0.102 0.000 0.968 116 R CB -0.627 29.639 30.300 -0.056 0.000 0.861 116 R HN 0.651 nan 8.270 nan 0.000 0.440 117 S N 0.779 116.423 115.700 -0.094 0.000 2.370 117 S HA -0.162 4.309 4.470 0.002 0.000 0.226 117 S C 2.048 176.540 174.600 -0.180 0.000 1.033 117 S CA 1.329 59.478 58.200 -0.085 0.000 1.011 117 S CB -0.156 63.023 63.200 -0.035 0.000 0.852 117 S HN 0.492 nan 8.310 nan 0.000 0.457 118 A N 1.664 124.337 122.820 -0.245 0.000 1.841 118 A HA 0.200 4.521 4.320 0.002 0.000 0.214 118 A C 2.402 179.548 177.584 -0.730 0.000 1.195 118 A CA 1.598 53.373 52.037 -0.436 0.000 0.611 118 A CB -1.302 17.418 19.000 -0.466 0.000 0.835 118 A HN 0.508 nan 8.150 nan 0.000 0.443 119 A N -0.016 122.429 122.820 -0.625 0.000 1.948 119 A HA 0.070 4.391 4.320 0.002 0.000 0.220 119 A C 2.470 179.845 177.584 -0.348 0.000 1.177 119 A CA 2.300 54.017 52.037 -0.534 0.000 0.636 119 A CB -1.092 17.717 19.000 -0.318 0.000 0.815 119 A HN 1.205 nan 8.150 nan 0.000 0.449 120 A N -0.105 122.548 122.820 -0.278 0.000 1.986 120 A HA -0.118 4.203 4.320 0.002 0.000 0.220 120 A C 1.976 179.356 177.584 -0.340 0.000 1.171 120 A CA 1.586 53.511 52.037 -0.187 0.000 0.640 120 A CB -0.599 18.348 19.000 -0.088 0.000 0.811 120 A HN 0.510 nan 8.150 nan 0.000 0.451 121 L N -1.128 119.737 121.223 -0.596 0.000 2.456 121 L HA -0.121 4.220 4.340 0.002 0.000 0.224 121 L C 2.085 178.760 176.870 -0.325 0.000 1.148 121 L CA 1.185 55.416 54.840 -1.014 0.000 0.825 121 L CB -0.679 40.814 42.059 -0.943 0.000 0.937 121 L HN 0.461 nan 8.230 nan 0.000 0.450 122 K N 0.114 120.455 120.400 -0.098 0.000 2.211 122 K HA -0.110 4.211 4.320 0.002 0.000 0.203 122 K C 1.578 178.213 176.600 0.059 0.000 1.050 122 K CA 0.780 57.098 56.287 0.052 0.000 0.945 122 K CB 0.021 32.554 32.500 0.056 0.000 0.732 122 K HN 0.142 nan 8.250 nan 0.000 0.451 123 L N -0.675 120.580 121.223 0.052 0.000 2.599 123 L HA -0.025 4.316 4.340 0.002 0.000 0.230 123 L C 1.217 178.278 176.870 0.318 0.000 1.141 123 L CA 0.901 55.832 54.840 0.152 0.000 0.877 123 L CB -0.592 41.551 42.059 0.140 0.000 1.009 123 L HN 0.229 nan 8.230 nan 0.000 0.447 124 W N -0.581 120.744 121.300 0.042 0.000 2.523 124 W HA 0.063 4.725 4.660 0.002 0.000 0.278 124 W C 2.440 178.976 176.519 0.028 0.000 1.236 124 W CA 0.183 57.548 57.345 0.035 0.000 1.306 124 W CB -1.090 28.398 29.460 0.045 0.000 1.101 124 W HN 0.076 nan 8.180 nan 0.000 0.577 125 S N 0.917 116.765 115.700 0.248 0.000 2.331 125 S HA -0.410 4.061 4.470 0.002 0.000 0.358 125 S C 1.591 176.258 174.600 0.110 0.000 1.150 125 S CA 2.603 60.889 58.200 0.143 0.000 1.766 125 S CB -0.875 62.382 63.200 0.096 0.000 1.490 125 S HN 0.270 nan 8.310 nan 0.000 0.490 126 E N 0.436 120.689 120.200 0.087 0.000 2.130 126 E HA -0.138 4.213 4.350 0.002 0.000 0.196 126 E C 2.234 178.862 176.600 0.045 0.000 0.998 126 E CA 1.212 57.645 56.400 0.055 0.000 0.806 126 E CB -0.013 29.712 29.700 0.042 0.000 0.738 126 E HN 0.343 nan 8.360 nan 0.000 0.459 127 R N -0.193 120.338 120.500 0.050 0.000 2.246 127 R HA 0.078 4.419 4.340 0.002 0.000 0.199 127 R C 2.341 178.649 176.300 0.013 0.000 0.984 127 R CA 0.107 56.211 56.100 0.005 0.000 1.015 127 R CB -0.448 29.820 30.300 -0.054 0.000 0.930 127 R HN 0.280 nan 8.270 nan 0.000 0.475 128 L N 1.540 122.815 121.223 0.087 0.000 2.021 128 L HA -0.112 4.229 4.340 0.002 0.000 0.215 128 L C 0.802 177.709 176.870 0.062 0.000 1.074 128 L CA 1.100 56.011 54.840 0.118 0.000 0.760 128 L CB -0.586 41.578 42.059 0.174 0.000 0.889 128 L HN 0.110 nan 8.230 nan 0.000 0.433 129 A N -0.229 122.618 122.820 0.045 0.000 2.561 129 A HA 0.296 4.617 4.320 0.002 0.000 0.251 129 A C 1.367 178.956 177.584 0.010 0.000 1.062 129 A CA 0.649 52.703 52.037 0.028 0.000 0.761 129 A CB -0.434 18.579 19.000 0.022 0.000 0.986 129 A HN 0.778 nan 8.150 nan 0.000 0.510 130 G N 2.041 110.846 108.800 0.009 0.000 2.175 130 G HA2 -0.242 3.720 3.960 0.002 0.000 0.265 130 G HA3 -0.242 3.720 3.960 0.002 0.000 0.265 130 G C 0.683 175.568 174.900 -0.026 0.000 0.979 130 G CA 1.241 46.336 45.100 -0.008 0.000 0.663 130 G HN 2.136 nan 8.290 nan 0.000 0.533 131 S N -1.465 114.220 115.700 -0.026 0.000 2.661 131 S HA 0.711 5.182 4.470 0.002 0.000 0.265 131 S C 0.090 174.658 174.600 -0.054 0.000 1.225 131 S CA -0.190 57.974 58.200 -0.059 0.000 0.986 131 S CB 2.356 65.500 63.200 -0.094 0.000 1.008 131 S HN 0.931 nan 8.310 nan 0.000 0.565 132 V N 1.630 121.496 119.914 -0.079 0.000 2.357 132 V HA 0.397 4.518 4.120 0.002 0.000 0.284 132 V C -0.536 175.522 176.094 -0.061 0.000 1.018 132 V CA -0.706 61.561 62.300 -0.055 0.000 0.841 132 V CB 1.324 33.107 31.823 -0.067 0.000 0.991 132 V HN 0.774 nan 8.190 nan 0.000 0.437 133 V N 4.589 124.510 119.914 0.011 0.000 2.407 133 V HA 0.693 4.815 4.120 0.002 0.000 0.278 133 V C 0.516 176.665 176.094 0.091 0.000 1.037 133 V CA -0.330 61.988 62.300 0.030 0.000 0.900 133 V CB 1.534 33.473 31.823 0.193 0.000 0.983 133 V HN 0.941 nan 8.190 nan 0.000 0.459 134 A N 6.988 129.842 122.820 0.058 0.000 2.285 134 A HA 0.765 5.086 4.320 0.002 0.000 0.310 134 A C -0.525 177.130 177.584 0.118 0.000 1.266 134 A CA -0.401 51.684 52.037 0.080 0.000 0.832 134 A CB 0.292 19.313 19.000 0.035 0.000 1.163 134 A HN 0.765 nan 8.150 nan 0.000 0.499 135 I N 3.672 124.312 120.570 0.116 0.000 2.388 135 I HA 0.278 4.450 4.170 0.002 0.000 0.281 135 I C 1.143 177.289 176.117 0.048 0.000 1.046 135 I CA -0.243 61.125 61.300 0.112 0.000 1.187 135 I CB 1.569 39.637 38.000 0.112 0.000 1.351 135 I HN 0.767 nan 8.210 nan 0.000 0.472 136 G N 4.165 112.992 108.800 0.044 0.000 2.921 136 G HA2 -0.073 3.888 3.960 0.002 0.000 0.213 136 G HA3 -0.073 3.888 3.960 0.002 0.000 0.213 136 G C 0.923 175.829 174.900 0.010 0.000 1.143 136 G CA 0.079 45.188 45.100 0.014 0.000 0.764 136 G HN 0.572 nan 8.290 nan 0.000 0.542 137 N N -0.136 118.578 118.700 0.023 0.000 2.631 137 N HA 0.119 4.861 4.740 0.002 0.000 0.255 137 N C 0.714 176.237 175.510 0.020 0.000 1.037 137 N CA 0.328 53.390 53.050 0.020 0.000 0.919 137 N CB 0.322 38.827 38.487 0.030 0.000 1.708 137 N HN 0.034 nan 8.380 nan 0.000 0.530 138 A N 2.402 125.240 122.820 0.029 0.000 2.376 138 A HA 0.456 4.777 4.320 0.002 0.000 0.298 138 A C -1.802 175.797 177.584 0.025 0.000 1.271 138 A CA -1.166 50.888 52.037 0.028 0.000 0.926 138 A CB 0.861 19.876 19.000 0.024 0.000 1.141 138 A HN 0.224 nan 8.150 nan 0.000 0.539 139 P HA -0.166 nan 4.420 nan 0.000 0.217 139 P C 1.857 179.222 177.300 0.108 0.000 1.150 139 P CA 2.179 65.288 63.100 0.016 0.000 0.832 139 P CB 0.050 31.786 31.700 0.059 0.000 0.787 140 T N -2.756 111.899 114.554 0.167 0.000 2.833 140 T HA -0.127 4.224 4.350 0.002 0.000 0.269 140 T C 1.896 176.686 174.700 0.150 0.000 1.054 140 T CA 1.283 63.512 62.100 0.214 0.000 1.135 140 T CB -1.192 67.736 68.868 0.101 0.000 0.869 140 T HN -0.010 nan 8.240 nan 0.000 0.466 141 A N 1.347 124.199 122.820 0.055 0.000 1.933 141 A HA 0.178 4.500 4.320 0.002 0.000 0.218 141 A C 2.428 180.045 177.584 0.054 0.000 1.175 141 A CA 1.182 53.225 52.037 0.010 0.000 0.628 141 A CB -0.879 18.105 19.000 -0.027 0.000 0.814 141 A HN 0.531 nan 8.150 nan 0.000 0.444 142 L N -1.762 119.475 121.223 0.023 0.000 2.027 142 L HA -0.132 4.210 4.340 0.002 0.000 0.206 142 L C 2.479 179.335 176.870 -0.023 0.000 1.074 142 L CA 1.653 56.468 54.840 -0.043 0.000 0.745 142 L CB -0.405 41.555 42.059 -0.166 0.000 0.898 142 L HN 0.489 nan 8.230 nan 0.000 0.433 143 F N -1.122 118.855 119.950 0.046 0.000 2.134 143 F HA -0.326 4.202 4.527 0.002 0.000 0.299 143 F C 2.325 178.155 175.800 0.051 0.000 1.097 143 F CA 1.464 59.491 58.000 0.044 0.000 1.264 143 F CB -0.396 38.633 39.000 0.048 0.000 1.001 143 F HN 0.039 nan 8.300 nan 0.000 0.479 144 F N 0.189 120.210 119.950 0.118 0.000 2.171 144 F HA -0.213 4.315 4.527 0.002 0.000 0.300 144 F C 2.238 178.008 175.800 -0.051 0.000 1.090 144 F CA 1.043 59.043 58.000 -0.000 0.000 1.293 144 F CB -0.458 38.498 39.000 -0.073 0.000 1.013 144 F HN -0.110 nan 8.300 nan 0.000 0.486 145 L N 0.089 121.326 121.223 0.022 0.000 2.083 145 L HA -0.177 4.164 4.340 0.002 0.000 0.209 145 L C 2.041 178.848 176.870 -0.105 0.000 1.083 145 L CA 1.772 56.576 54.840 -0.060 0.000 0.752 145 L CB -1.055 41.023 42.059 0.030 0.000 0.899 145 L HN 0.256 nan 8.230 nan 0.000 0.433 146 L N -0.162 121.038 121.223 -0.038 0.000 2.027 146 L HA -0.207 4.134 4.340 0.002 0.000 0.206 146 L C 2.542 179.296 176.870 -0.194 0.000 1.074 146 L CA 1.276 56.103 54.840 -0.022 0.000 0.745 146 L CB -0.443 41.702 42.059 0.142 0.000 0.898 146 L HN 0.255 nan 8.230 nan 0.000 0.433 147 E N -0.128 119.963 120.200 -0.181 0.000 2.085 147 E HA -0.265 4.087 4.350 0.002 0.000 0.194 147 E C 2.275 178.634 176.600 -0.403 0.000 0.994 147 E CA 1.503 57.736 56.400 -0.278 0.000 0.801 147 E CB -0.161 29.360 29.700 -0.299 0.000 0.743 147 E HN 0.431 nan 8.360 nan 0.000 0.453 148 M N 0.281 119.586 119.600 -0.491 0.000 2.117 148 M HA -0.178 4.303 4.480 0.002 0.000 0.262 148 M C 2.255 178.355 176.300 -0.332 0.000 1.065 148 M CA 1.324 56.383 55.300 -0.402 0.000 1.114 148 M CB -0.189 32.200 32.600 -0.351 0.000 1.361 148 M HN 0.125 nan 8.290 nan 0.000 0.408 149 L N -0.728 120.265 121.223 -0.383 0.000 2.046 149 L HA -0.238 4.103 4.340 0.002 0.000 0.208 149 L C 2.718 179.132 176.870 -0.760 0.000 1.077 149 L CA 1.335 55.878 54.840 -0.495 0.000 0.747 149 L CB -0.760 40.992 42.059 -0.511 0.000 0.896 149 L HN 0.342 nan 8.230 nan 0.000 0.432 150 R N 0.450 120.365 120.500 -0.974 0.000 2.083 150 R HA -0.180 4.162 4.340 0.002 0.000 0.237 150 R C 0.979 177.121 176.300 -0.263 0.000 1.137 150 R CA 1.887 57.593 56.100 -0.656 0.000 0.951 150 R CB -0.163 29.947 30.300 -0.318 0.000 0.851 150 R HN 0.308 nan 8.270 nan 0.000 0.434 151 D N -0.855 119.399 120.400 -0.243 0.000 2.332 151 D HA 0.104 4.745 4.640 0.002 0.000 0.244 151 D C 0.734 176.961 176.300 -0.122 0.000 1.136 151 D CA 0.986 54.894 54.000 -0.152 0.000 0.884 151 D CB 0.354 41.058 40.800 -0.160 0.000 0.906 151 D HN 0.589 nan 8.370 nan 0.000 0.520 152 G N -0.116 108.606 108.800 -0.130 0.000 2.141 152 G HA2 -0.203 3.758 3.960 0.002 0.000 0.231 152 G HA3 -0.203 3.758 3.960 0.002 0.000 0.231 152 G C 0.600 175.456 174.900 -0.072 0.000 0.984 152 G CA 0.008 45.060 45.100 -0.080 0.000 0.660 152 G HN 0.615 nan 8.290 nan 0.000 0.525 153 A N 0.298 123.056 122.820 -0.104 0.000 2.466 153 A HA 0.635 4.956 4.320 0.002 0.000 0.238 153 A C -1.157 176.409 177.584 -0.030 0.000 1.074 153 A CA -0.267 51.730 52.037 -0.066 0.000 0.774 153 A CB 0.058 19.005 19.000 -0.088 0.000 1.015 153 A HN 0.227 nan 8.150 nan 0.000 0.498 154 P HA 0.221 nan 4.420 nan 0.000 0.272 154 P C -0.675 176.644 177.300 0.032 0.000 1.223 154 P CA -0.060 63.050 63.100 0.018 0.000 0.784 154 P CB 0.494 32.209 31.700 0.025 0.000 0.923 155 K N 3.398 123.822 120.400 0.040 0.000 2.172 155 K HA 0.387 4.708 4.320 0.002 0.000 0.276 155 K C -2.279 174.357 176.600 0.060 0.000 1.013 155 K CA -1.713 54.609 56.287 0.059 0.000 0.913 155 K CB 0.161 32.703 32.500 0.070 0.000 1.055 155 K HN 0.334 nan 8.250 nan 0.000 0.461 156 P HA 0.036 nan 4.420 nan 0.000 0.274 156 P C -0.188 177.140 177.300 0.047 0.000 1.237 156 P CA -0.133 63.006 63.100 0.065 0.000 0.793 156 P CB 0.896 32.656 31.700 0.100 0.000 0.977 157 A N 1.177 124.004 122.820 0.011 0.000 1.968 157 A HA 0.382 4.703 4.320 0.002 0.000 0.217 157 A C 0.893 178.463 177.584 -0.022 0.000 1.169 157 A CA 1.714 53.743 52.037 -0.013 0.000 0.638 157 A CB -0.689 18.283 19.000 -0.047 0.000 0.812 157 A HN 0.646 nan 8.150 nan 0.000 0.446 158 A N -1.203 121.611 122.820 -0.010 0.000 2.589 158 A HA 0.652 4.973 4.320 0.002 0.000 0.296 158 A C -1.265 176.399 177.584 0.134 0.000 1.062 158 A CA -0.445 51.596 52.037 0.007 0.000 0.686 158 A CB 0.719 19.552 19.000 -0.277 0.000 1.282 158 A HN 0.236 nan 8.150 nan 0.000 0.404 159 I N 2.511 123.256 120.570 0.291 0.000 2.410 159 I HA 0.283 4.455 4.170 0.002 0.000 0.286 159 I C -0.758 175.600 176.117 0.403 0.000 1.009 159 I CA -0.544 60.936 61.300 0.300 0.000 1.111 159 I CB 1.684 39.836 38.000 0.254 0.000 1.262 159 I HN 0.418 nan 8.210 nan 0.000 0.443 160 L N 6.027 127.438 121.223 0.314 0.000 2.312 160 L HA 0.341 4.682 4.340 0.002 0.000 0.287 160 L C 0.789 177.713 176.870 0.089 0.000 1.091 160 L CA 0.107 55.065 54.840 0.196 0.000 0.846 160 L CB 0.592 42.750 42.059 0.166 0.000 1.219 160 L HN 0.730 nan 8.230 nan 0.000 0.439 161 G N 5.021 113.843 108.800 0.038 0.000 2.857 161 G HA2 0.477 4.438 3.960 0.002 0.000 0.326 161 G HA3 0.477 4.438 3.960 0.002 0.000 0.326 161 G C 0.428 175.284 174.900 -0.073 0.000 0.950 161 G CA -0.339 44.751 45.100 -0.017 0.000 1.400 161 G HN 0.649 nan 8.290 nan 0.000 0.473 162 M N 3.028 122.590 119.600 -0.063 0.000 3.002 162 M HA 0.194 4.675 4.480 0.002 0.000 0.398 162 M C -2.590 173.671 176.300 -0.065 0.000 1.366 162 M CA -1.270 53.976 55.300 -0.089 0.000 0.824 162 M CB 1.786 34.318 32.600 -0.113 0.000 1.414 162 M HN 0.209 nan 8.290 nan 0.000 0.501 163 P HA 0.108 nan 4.420 nan 0.000 0.271 163 P C -0.321 176.942 177.300 -0.062 0.000 1.218 163 P CA 0.083 63.157 63.100 -0.043 0.000 0.780 163 P CB 1.866 33.540 31.700 -0.043 0.000 0.901 164 V N 1.838 121.723 119.914 -0.049 0.000 2.834 164 V HA 0.887 5.008 4.120 0.002 0.000 0.313 164 V C 0.182 176.222 176.094 -0.090 0.000 1.060 164 V CA 0.492 62.743 62.300 -0.081 0.000 0.989 164 V CB 0.981 32.775 31.823 -0.048 0.000 1.041 164 V HN 1.042 nan 8.190 nan 0.000 0.459 165 G N 3.519 112.192 108.800 -0.213 0.000 2.359 165 G HA2 0.077 4.038 3.960 0.002 0.000 0.314 165 G HA3 0.077 4.038 3.960 0.002 0.000 0.314 165 G C -0.855 173.800 174.900 -0.408 0.000 1.364 165 G CA -0.127 44.864 45.100 -0.182 0.000 0.978 165 G HN 0.657 nan 8.290 nan 0.000 0.615 166 F N -0.701 119.262 119.950 0.022 0.000 2.717 166 F HA 0.374 4.902 4.527 0.002 0.000 0.295 166 F C 1.318 177.137 175.800 0.032 0.000 1.117 166 F CA -0.049 57.965 58.000 0.023 0.000 1.361 166 F CB 1.163 40.174 39.000 0.018 0.000 1.112 166 F HN 0.252 nan 8.300 nan 0.000 0.594 167 V N 0.564 120.587 119.914 0.182 0.000 2.284 167 V HA 0.566 4.687 4.120 0.002 0.000 0.274 167 V C 0.745 176.917 176.094 0.131 0.000 1.023 167 V CA 0.001 62.384 62.300 0.138 0.000 0.808 167 V CB 0.408 32.304 31.823 0.123 0.000 1.035 167 V HN 0.509 nan 8.190 nan 0.000 0.445 168 G N 4.268 113.157 108.800 0.148 0.000 2.225 168 G HA2 -0.276 3.685 3.960 0.002 0.000 0.254 168 G HA3 -0.276 3.685 3.960 0.002 0.000 0.254 168 G C 1.083 176.060 174.900 0.129 0.000 0.988 168 G CA 0.591 45.844 45.100 0.256 0.000 0.625 168 G HN 1.093 nan 8.290 nan 0.000 0.527 169 A N 0.753 123.593 122.820 0.033 0.000 1.851 169 A HA 0.350 4.672 4.320 0.002 0.000 0.216 169 A C 2.891 180.423 177.584 -0.086 0.000 1.195 169 A CA 3.387 55.392 52.037 -0.054 0.000 0.622 169 A CB -1.112 17.832 19.000 -0.092 0.000 0.831 169 A HN 1.823 nan 8.150 nan 0.000 0.444 170 A N 0.406 123.190 122.820 -0.060 0.000 1.877 170 A HA -0.157 4.164 4.320 0.002 0.000 0.216 170 A C 1.931 179.482 177.584 -0.055 0.000 1.186 170 A CA 1.846 53.847 52.037 -0.061 0.000 0.620 170 A CB -0.557 18.419 19.000 -0.039 0.000 0.822 170 A HN 0.630 nan 8.150 nan 0.000 0.443 171 E N 1.220 121.429 120.200 0.016 0.000 2.110 171 E HA -0.187 4.164 4.350 0.002 0.000 0.193 171 E C 2.111 178.646 176.600 -0.109 0.000 0.988 171 E CA 1.727 58.172 56.400 0.076 0.000 0.804 171 E CB -1.220 28.646 29.700 0.276 0.000 0.745 171 E HN 0.690 nan 8.360 nan 0.000 0.458 172 S N 1.378 116.789 115.700 -0.482 0.000 2.383 172 S HA -0.108 4.363 4.470 0.002 0.000 0.227 172 S C 1.964 176.229 174.600 -0.560 0.000 1.026 172 S CA 1.018 58.482 58.200 -1.226 0.000 0.981 172 S CB -0.235 62.229 63.200 -1.227 0.000 0.818 172 S HN 0.204 nan 8.310 nan 0.000 0.472 173 K N 0.834 121.035 120.400 -0.332 0.000 2.155 173 K HA 0.003 4.324 4.320 0.002 0.000 0.203 173 K C 1.737 178.199 176.600 -0.231 0.000 1.052 173 K CA 1.200 57.340 56.287 -0.245 0.000 0.948 173 K CB -0.164 32.234 32.500 -0.170 0.000 0.728 173 K HN 0.370 nan 8.250 nan 0.000 0.448 174 D N 0.672 120.966 120.400 -0.177 0.000 2.123 174 D HA -0.073 4.568 4.640 0.002 0.000 0.200 174 D C 1.843 178.056 176.300 -0.145 0.000 0.976 174 D CA 1.017 54.940 54.000 -0.128 0.000 0.831 174 D CB 0.064 40.829 40.800 -0.057 0.000 0.974 174 D HN 0.150 nan 8.370 nan 0.000 0.469 175 A N 1.245 123.983 122.820 -0.137 0.000 1.902 175 A HA -0.130 4.191 4.320 0.002 0.000 0.217 175 A C 2.314 179.795 177.584 -0.172 0.000 1.181 175 A CA 0.809 52.795 52.037 -0.084 0.000 0.623 175 A CB -0.815 18.188 19.000 0.004 0.000 0.818 175 A HN 0.291 nan 8.150 nan 0.000 0.443 176 L N -0.647 120.415 121.223 -0.268 0.000 2.012 176 L HA -0.209 4.132 4.340 0.002 0.000 0.210 176 L C 2.817 179.304 176.870 -0.638 0.000 1.073 176 L CA 1.713 56.336 54.840 -0.362 0.000 0.748 176 L CB -0.440 41.395 42.059 -0.374 0.000 0.891 176 L HN 0.411 nan 8.230 nan 0.000 0.431 177 A N -0.622 121.784 122.820 -0.691 0.000 1.972 177 A HA -0.234 4.088 4.320 0.002 0.000 0.219 177 A C 1.993 179.383 177.584 -0.324 0.000 1.169 177 A CA 1.669 53.246 52.037 -0.767 0.000 0.635 177 A CB -0.457 18.344 19.000 -0.331 0.000 0.810 177 A HN 0.603 nan 8.150 nan 0.000 0.446 178 E N -0.972 119.096 120.200 -0.219 0.000 2.072 178 E HA -0.120 4.232 4.350 0.002 0.000 0.191 178 E C 0.118 176.632 176.600 -0.144 0.000 0.985 178 E CA 1.024 57.350 56.400 -0.124 0.000 0.801 178 E CB 0.069 29.715 29.700 -0.091 0.000 0.750 178 E HN 0.521 nan 8.360 nan 0.000 0.452 179 N N -0.918 117.653 118.700 -0.214 0.000 2.699 179 N HA 0.003 4.744 4.740 0.002 0.000 0.271 179 N C -1.086 174.221 175.510 -0.338 0.000 1.216 179 N CA -0.126 52.738 53.050 -0.310 0.000 0.844 179 N CB 1.194 39.413 38.487 -0.446 0.000 1.462 179 N HN -0.089 nan 8.380 nan 0.000 0.555 180 S N 2.171 117.763 115.700 -0.180 0.000 2.622 180 S HA 0.157 4.628 4.470 0.002 0.000 0.236 180 S C -0.121 174.567 174.600 0.146 0.000 0.956 180 S CA -0.313 57.887 58.200 -0.000 0.000 0.971 180 S CB -0.804 62.445 63.200 0.081 0.000 0.782 180 S HN 0.522 nan 8.310 nan 0.000 0.468 181 Y N 0.988 121.308 120.300 0.034 0.000 3.305 181 Y HA -0.209 4.342 4.550 0.002 0.000 0.212 181 Y C 1.426 177.359 175.900 0.056 0.000 1.248 181 Y CA 0.653 58.775 58.100 0.037 0.000 1.359 181 Y CB -2.102 36.372 38.460 0.024 0.000 1.407 181 Y HN 0.740 nan 8.280 nan 0.000 0.572 182 G N -1.333 107.529 108.800 0.104 0.000 2.143 182 G HA2 -0.180 3.781 3.960 0.002 0.000 0.248 182 G HA3 -0.180 3.781 3.960 0.002 0.000 0.248 182 G C -0.163 174.821 174.900 0.139 0.000 0.991 182 G CA 0.060 45.227 45.100 0.113 0.000 0.689 182 G HN 1.167 nan 8.290 nan 0.000 0.522 183 V N 0.805 120.832 119.914 0.189 0.000 2.417 183 V HA 0.738 4.859 4.120 0.002 0.000 0.291 183 V C -1.978 174.276 176.094 0.267 0.000 1.024 183 V CA -2.321 60.094 62.300 0.192 0.000 0.861 183 V CB 1.749 33.687 31.823 0.192 0.000 0.985 183 V HN 0.044 nan 8.190 nan 0.000 0.436 184 P HA 0.230 nan 4.420 nan 0.000 0.266 184 P C -1.143 176.378 177.300 0.367 0.000 1.193 184 P CA 0.504 63.694 63.100 0.151 0.000 0.770 184 P CB 0.118 31.839 31.700 0.035 0.000 0.836 185 F N -0.606 119.572 119.950 0.380 0.000 2.685 185 F HA 0.887 5.415 4.527 0.002 0.000 0.315 185 F C -1.508 174.390 175.800 0.164 0.000 1.126 185 F CA -1.672 56.547 58.000 0.364 0.000 0.950 185 F CB 0.990 40.069 39.000 0.131 0.000 1.360 185 F HN 0.367 nan 8.300 nan 0.000 0.469 186 A N 1.819 124.638 122.820 -0.001 0.000 2.459 186 A HA 0.820 5.141 4.320 0.002 0.000 0.296 186 A C -1.232 176.201 177.584 -0.251 0.000 1.039 186 A CA -0.567 51.122 52.037 -0.580 0.000 0.698 186 A CB 1.211 19.238 19.000 -1.623 0.000 1.261 186 A HN 1.340 nan 8.150 nan 0.000 0.405 187 I N -1.162 119.263 120.570 -0.242 0.000 3.145 187 I HA 0.883 5.054 4.170 0.002 0.000 0.313 187 I C -1.331 174.642 176.117 -0.241 0.000 1.122 187 I CA -1.338 59.857 61.300 -0.174 0.000 0.987 187 I CB 2.313 40.273 38.000 -0.067 0.000 1.236 187 I HN 0.229 nan 8.210 nan 0.000 0.453 188 V N 3.866 123.683 119.914 -0.163 0.000 2.350 188 V HA 0.451 4.572 4.120 0.002 0.000 0.285 188 V C 0.409 176.481 176.094 -0.036 0.000 1.014 188 V CA -0.639 61.621 62.300 -0.066 0.000 0.831 188 V CB 1.124 32.900 31.823 -0.078 0.000 1.000 188 V HN 0.669 nan 8.190 nan 0.000 0.433 189 R N 2.620 123.116 120.500 -0.006 0.000 2.861 189 R HA 0.280 4.621 4.340 0.002 0.000 0.268 189 R C 1.184 177.462 176.300 -0.038 0.000 1.027 189 R CA 1.037 57.121 56.100 -0.026 0.000 1.163 189 R CB 0.154 30.447 30.300 -0.012 0.000 1.060 189 R HN 1.096 nan 8.270 nan 0.000 0.483 190 G N 1.249 110.018 108.800 -0.052 0.000 2.564 190 G HA2 -0.394 3.567 3.960 0.002 0.000 0.273 190 G HA3 -0.394 3.567 3.960 0.002 0.000 0.273 190 G C 0.514 175.347 174.900 -0.112 0.000 1.242 190 G CA 0.573 45.632 45.100 -0.069 0.000 0.951 190 G HN 0.682 nan 8.290 nan 0.000 0.564 191 R N -0.358 120.043 120.500 -0.165 0.000 2.246 191 R HA 0.342 4.684 4.340 0.002 0.000 0.199 191 R C 1.368 177.528 176.300 -0.233 0.000 0.984 191 R CA 0.009 55.936 56.100 -0.288 0.000 1.015 191 R CB -0.090 29.875 30.300 -0.558 0.000 0.930 191 R HN 0.393 nan 8.270 nan 0.000 0.475 192 L N 0.103 121.249 121.223 -0.128 0.000 2.464 192 L HA 0.278 4.619 4.340 0.002 0.000 0.264 192 L C 1.002 177.840 176.870 -0.054 0.000 1.199 192 L CA 0.416 55.218 54.840 -0.064 0.000 0.818 192 L CB 0.723 42.789 42.059 0.011 0.000 1.102 192 L HN 0.350 nan 8.230 nan 0.000 0.473 193 G N -0.161 108.618 108.800 -0.036 0.000 2.347 193 G HA2 0.451 4.413 3.960 0.002 0.000 0.224 193 G HA3 0.451 4.413 3.960 0.002 0.000 0.224 193 G C -0.526 174.352 174.900 -0.037 0.000 1.318 193 G CA 0.099 45.165 45.100 -0.057 0.000 1.016 193 G HN 1.244 nan 8.290 nan 0.000 0.469 194 G N -1.989 106.791 108.800 -0.033 0.000 2.539 194 G HA2 0.437 4.399 3.960 0.002 0.000 0.686 194 G HA3 0.437 4.399 3.960 0.002 0.000 0.686 194 G C 0.933 175.830 174.900 -0.005 0.000 1.258 194 G CA 0.777 45.871 45.100 -0.009 0.000 0.846 194 G HN 2.161 nan 8.290 nan 0.000 0.647 195 S N -0.282 115.425 115.700 0.012 0.000 2.402 195 S HA 0.150 4.622 4.470 0.002 0.000 0.229 195 S C 2.674 177.288 174.600 0.023 0.000 1.021 195 S CA 1.924 60.135 58.200 0.018 0.000 0.974 195 S CB -0.293 62.924 63.200 0.029 0.000 0.800 195 S HN 2.125 nan 8.310 nan 0.000 0.484 196 A N 2.050 124.887 122.820 0.028 0.000 1.877 196 A HA 0.085 4.406 4.320 0.002 0.000 0.216 196 A C 2.314 179.916 177.584 0.030 0.000 1.186 196 A CA 1.604 53.665 52.037 0.040 0.000 0.620 196 A CB -0.768 18.256 19.000 0.039 0.000 0.822 196 A HN 0.512 nan 8.150 nan 0.000 0.443 197 M N -0.701 118.901 119.600 0.003 0.000 2.117 197 M HA -0.145 4.336 4.480 0.002 0.000 0.262 197 M C 2.208 178.471 176.300 -0.062 0.000 1.065 197 M CA 2.060 57.338 55.300 -0.037 0.000 1.114 197 M CB -0.330 32.228 32.600 -0.069 0.000 1.361 197 M HN 0.505 nan 8.290 nan 0.000 0.408 198 T N 0.648 115.174 114.554 -0.047 0.000 2.652 198 T HA -0.133 4.218 4.350 0.002 0.000 0.267 198 T C 1.737 176.439 174.700 0.002 0.000 1.039 198 T CA 1.644 63.724 62.100 -0.034 0.000 1.153 198 T CB -0.517 68.343 68.868 -0.013 0.000 0.863 198 T HN 0.555 nan 8.240 nan 0.000 0.428 199 A N 1.515 124.347 122.820 0.020 0.000 1.908 199 A HA 0.074 4.396 4.320 0.002 0.000 0.218 199 A C 2.656 180.271 177.584 0.053 0.000 1.181 199 A CA 2.009 54.070 52.037 0.039 0.000 0.627 199 A CB -1.174 17.859 19.000 0.054 0.000 0.818 199 A HN 0.525 nan 8.150 nan 0.000 0.445 200 A N -0.127 122.727 122.820 0.056 0.000 1.908 200 A HA 0.109 4.431 4.320 0.002 0.000 0.218 200 A C 2.528 180.142 177.584 0.050 0.000 1.181 200 A CA 2.279 54.365 52.037 0.081 0.000 0.627 200 A CB -1.085 17.969 19.000 0.091 0.000 0.818 200 A HN 1.112 nan 8.150 nan 0.000 0.445 201 A N -0.168 122.660 122.820 0.012 0.000 1.883 201 A HA -0.095 4.227 4.320 0.002 0.000 0.217 201 A C 2.196 179.816 177.584 0.061 0.000 1.186 201 A CA 1.603 53.650 52.037 0.018 0.000 0.624 201 A CB -0.697 18.297 19.000 -0.011 0.000 0.822 201 A HN 0.486 nan 8.150 nan 0.000 0.444 202 L N -0.355 120.903 121.223 0.058 0.000 2.012 202 L HA -0.232 4.109 4.340 0.002 0.000 0.210 202 L C 2.411 179.305 176.870 0.040 0.000 1.073 202 L CA 1.380 56.251 54.840 0.052 0.000 0.748 202 L CB -0.772 41.308 42.059 0.036 0.000 0.891 202 L HN 0.398 nan 8.230 nan 0.000 0.431 203 N N -0.586 118.144 118.700 0.049 0.000 2.104 203 N HA -0.194 4.548 4.740 0.002 0.000 0.190 203 N C 2.094 177.632 175.510 0.047 0.000 1.024 203 N CA 1.697 54.778 53.050 0.052 0.000 0.853 203 N CB -0.213 38.324 38.487 0.084 0.000 1.008 203 N HN 0.173 nan 8.380 nan 0.000 0.424 204 S N 0.470 116.199 115.700 0.049 0.000 2.357 204 S HA 0.121 4.592 4.470 0.002 0.000 0.221 204 S C 2.090 176.696 174.600 0.011 0.000 1.031 204 S CA 0.299 58.519 58.200 0.034 0.000 0.982 204 S CB -0.159 63.050 63.200 0.015 0.000 0.853 204 S HN 0.187 nan 8.310 nan 0.000 0.458 205 L N 1.171 122.404 121.223 0.017 0.000 2.013 205 L HA -0.182 4.159 4.340 0.002 0.000 0.212 205 L C 2.869 179.729 176.870 -0.015 0.000 1.073 205 L CA 1.445 56.285 54.840 -0.001 0.000 0.753 205 L CB -0.780 41.287 42.059 0.013 0.000 0.890 205 L HN 0.398 nan 8.230 nan 0.000 0.432 206 A N -0.029 122.788 122.820 -0.005 0.000 1.865 206 A HA -0.202 4.120 4.320 0.002 0.000 0.217 206 A C 1.512 179.088 177.584 -0.013 0.000 1.191 206 A CA 1.669 53.699 52.037 -0.012 0.000 0.623 206 A CB -0.256 18.741 19.000 -0.005 0.000 0.826 206 A HN 0.433 nan 8.150 nan 0.000 0.444 207 R N -0.502 119.996 120.500 -0.003 0.000 2.531 207 R HA 0.416 4.757 4.340 0.002 0.000 0.293 207 R C -3.353 172.952 176.300 0.009 0.000 1.124 207 R CA -1.828 54.270 56.100 -0.004 0.000 0.945 207 R CB 1.790 32.085 30.300 -0.008 0.000 1.195 207 R HN 0.088 nan 8.270 nan 0.000 0.433 208 P HA 0.347 nan 4.420 nan 0.000 0.272 208 P C 0.151 177.474 177.300 0.039 0.000 1.223 208 P CA 0.818 63.928 63.100 0.015 0.000 0.784 208 P CB 1.140 32.838 31.700 -0.003 0.000 0.923 209 G N 0.780 109.626 108.800 0.077 0.000 2.660 209 G HA2 -0.189 3.772 3.960 0.002 0.000 0.215 209 G HA3 -0.189 3.772 3.960 0.002 0.000 0.215 209 G C -0.402 174.595 174.900 0.162 0.000 1.345 209 G CA -0.537 44.637 45.100 0.122 0.000 0.877 209 G HN 0.572 nan 8.290 nan 0.000 0.549 210 L N 0.000 121.287 121.223 0.106 0.000 2.949 210 L HA 0.000 4.341 4.340 0.002 0.000 0.249 210 L CA 0.000 54.816 54.840 -0.040 0.000 0.813 210 L CB 0.000 41.989 42.059 -0.117 0.000 0.961 210 L HN 0.000 nan 8.230 nan 0.000 0.502