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 2v7l_1_A DATA FIRST_RESID 4 DATA SEQUENCE TLDRVGVFAA THAAVAASDP LQARALVLQL PGLNRNKDVP GIVGLLREFL DATA SEQUENCE PVRGLPSGWG FVEAAAAMRD IGFFLGSLKR HGHEPAEVVP GLEPVLLDLA DATA SEQUENCE RATNLPPRET LLHVTVWNPT AADAQRSYTG LPDEAHLLES VRISMAALEA DATA SEQUENCE AIALTVELFD VSLRSPEFAQ RSDELEAYLQ KMVESIVYAY RFISPQVFYD DATA SEQUENCE ELRPFYEPIR VGGQSYLGPG AVEMPLFVLE HVLWGSQSDD QTYREFKETY DATA SEQUENCE LPYVLPAYRA VYARFSGEPA LIDRALDEAR AVGTRDEHVR AGLTALERVF DATA SEQUENCE KVLLRFRAPH LKLAERAYEV XXXXXXXXXX XXAPSMLGEL LTLTYAARSR DATA SEQUENCE VRAALD 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.659 174.700 -0.068 0.000 1.109 4 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 4 T CB 0.000 68.838 68.868 -0.049 0.000 0.612 5 L N 4.525 125.674 121.223 -0.124 0.000 2.512 5 L HA 0.326 4.653 4.340 -0.021 0.000 0.247 5 L C 0.938 177.840 176.870 0.053 0.000 1.204 5 L CA -0.339 54.364 54.840 -0.229 0.000 1.153 5 L CB 0.364 42.111 42.059 -0.520 0.000 1.415 5 L HN 0.376 nan 8.230 nan 0.000 0.406 6 D N -0.052 120.428 120.400 0.134 0.000 2.312 6 D HA -0.171 4.457 4.640 -0.021 0.000 0.211 6 D C 1.718 178.115 176.300 0.161 0.000 0.964 6 D CA 0.749 54.821 54.000 0.119 0.000 0.877 6 D CB 0.130 40.975 40.800 0.075 0.000 0.924 6 D HN 0.300 nan 8.370 nan 0.000 0.515 7 R N 0.192 120.856 120.500 0.273 0.000 2.235 7 R HA 0.077 4.404 4.340 -0.021 0.000 0.213 7 R C 2.136 178.618 176.300 0.303 0.000 1.059 7 R CA 0.207 56.442 56.100 0.224 0.000 0.997 7 R CB -0.083 30.296 30.300 0.131 0.000 0.884 7 R HN 0.082 nan 8.270 nan 0.000 0.462 8 V N 0.383 120.500 119.914 0.337 0.000 2.490 8 V HA -0.180 3.928 4.120 -0.021 0.000 0.250 8 V C 2.334 178.551 176.094 0.204 0.000 1.061 8 V CA 2.129 64.610 62.300 0.302 0.000 1.064 8 V CB -0.712 31.234 31.823 0.205 0.000 0.670 8 V HN 0.538 nan 8.190 nan 0.000 0.461 9 G N -0.745 108.124 108.800 0.114 0.000 2.440 9 G HA2 -0.249 3.699 3.960 -0.021 0.000 0.218 9 G HA3 -0.249 3.699 3.960 -0.021 0.000 0.218 9 G C 1.780 176.668 174.900 -0.020 0.000 1.154 9 G CA 1.226 46.350 45.100 0.041 0.000 0.767 9 G HN 0.400 nan 8.290 nan 0.000 0.552 10 V N -0.101 119.758 119.914 -0.092 0.000 2.379 10 V HA -0.025 4.083 4.120 -0.021 0.000 0.245 10 V C 2.554 178.463 176.094 -0.308 0.000 1.044 10 V CA 1.711 63.869 62.300 -0.237 0.000 1.036 10 V CB -0.463 31.146 31.823 -0.356 0.000 0.664 10 V HN 0.316 nan 8.190 nan 0.000 0.453 11 F N 1.230 121.099 119.950 -0.135 0.000 2.069 11 F HA -0.108 4.405 4.527 -0.024 0.000 0.298 11 F C 2.589 178.049 175.800 -0.568 0.000 1.113 11 F CA 1.865 59.689 58.000 -0.293 0.000 1.214 11 F CB -1.423 37.468 39.000 -0.181 0.000 0.978 11 F HN 0.220 nan 8.300 nan 0.000 0.474 12 A N 0.074 122.823 122.820 -0.118 0.000 1.948 12 A HA -0.158 4.150 4.320 -0.021 0.000 0.220 12 A C 2.391 179.962 177.584 -0.021 0.000 1.177 12 A CA 2.045 54.053 52.037 -0.048 0.000 0.636 12 A CB -1.362 17.677 19.000 0.066 0.000 0.815 12 A HN 0.350 nan 8.150 nan 0.000 0.449 13 A N -0.487 122.303 122.820 -0.050 0.000 1.930 13 A HA -0.055 4.253 4.320 -0.021 0.000 0.217 13 A C 2.418 179.993 177.584 -0.015 0.000 1.175 13 A CA 2.354 54.375 52.037 -0.027 0.000 0.627 13 A CB -1.231 17.738 19.000 -0.052 0.000 0.815 13 A HN 0.779 nan 8.150 nan 0.000 0.443 14 T N -2.743 111.780 114.554 -0.052 0.000 2.857 14 T HA -0.137 4.200 4.350 -0.021 0.000 0.266 14 T C 1.652 176.469 174.700 0.195 0.000 1.048 14 T CA 1.515 63.626 62.100 0.019 0.000 1.139 14 T CB -0.793 68.073 68.868 -0.004 0.000 0.874 14 T HN 0.705 nan 8.240 nan 0.000 0.455 15 H N 1.517 120.740 119.070 0.254 0.000 2.321 15 H HA 0.166 4.708 4.556 -0.024 0.000 0.300 15 H C 2.807 178.281 175.328 0.243 0.000 1.087 15 H CA 0.779 57.064 56.048 0.394 0.000 1.319 15 H CB -0.226 29.725 29.762 0.315 0.000 1.379 15 H HN 0.528 nan 8.280 nan 0.000 0.501 16 A N 1.248 124.222 122.820 0.256 0.000 1.972 16 A HA -0.114 4.193 4.320 -0.021 0.000 0.219 16 A C 2.546 180.170 177.584 0.067 0.000 1.169 16 A CA 1.224 53.344 52.037 0.137 0.000 0.635 16 A CB -0.786 18.266 19.000 0.085 0.000 0.810 16 A HN 0.483 nan 8.150 nan 0.000 0.446 17 A N -0.493 122.352 122.820 0.042 0.000 1.933 17 A HA -0.008 4.300 4.320 -0.021 0.000 0.218 17 A C 2.192 179.734 177.584 -0.068 0.000 1.175 17 A CA 1.899 53.924 52.037 -0.019 0.000 0.628 17 A CB -0.759 18.222 19.000 -0.031 0.000 0.814 17 A HN 0.416 nan 8.150 nan 0.000 0.444 18 V N -0.410 119.445 119.914 -0.099 0.000 2.407 18 V HA -0.120 3.987 4.120 -0.021 0.000 0.245 18 V C 2.997 179.044 176.094 -0.078 0.000 1.041 18 V CA 1.508 63.672 62.300 -0.226 0.000 1.040 18 V CB -1.286 30.147 31.823 -0.650 0.000 0.671 18 V HN 0.577 nan 8.190 nan 0.000 0.455 19 A N 0.343 123.192 122.820 0.049 0.000 1.986 19 A HA -0.142 4.165 4.320 -0.021 0.000 0.220 19 A C 2.220 179.811 177.584 0.012 0.000 1.171 19 A CA 2.192 54.273 52.037 0.073 0.000 0.640 19 A CB -0.578 18.491 19.000 0.115 0.000 0.811 19 A HN 0.617 nan 8.150 nan 0.000 0.451 20 A N -1.290 121.523 122.820 -0.012 0.000 2.218 20 A HA 0.382 4.690 4.320 -0.021 0.000 0.209 20 A C 1.265 178.814 177.584 -0.058 0.000 1.168 20 A CA 0.715 52.735 52.037 -0.029 0.000 0.804 20 A CB -0.278 18.709 19.000 -0.022 0.000 0.834 20 A HN 0.377 nan 8.150 nan 0.000 0.482 21 S N 0.536 116.183 115.700 -0.088 0.000 2.475 21 S HA 0.380 4.838 4.470 -0.021 0.000 0.281 21 S C -0.893 173.628 174.600 -0.131 0.000 1.198 21 S CA -0.441 57.679 58.200 -0.132 0.000 1.063 21 S CB 0.648 63.726 63.200 -0.204 0.000 0.972 21 S HN 0.269 nan 8.310 nan 0.000 0.486 22 D N 4.979 125.307 120.400 -0.121 0.000 2.607 22 D HA 0.350 4.978 4.640 -0.021 0.000 0.318 22 D C -1.501 174.740 176.300 -0.097 0.000 1.212 22 D CA -1.766 52.168 54.000 -0.110 0.000 0.861 22 D CB 1.027 41.776 40.800 -0.085 0.000 1.064 22 D HN 0.328 nan 8.370 nan 0.000 0.500 23 P HA -0.045 nan 4.420 nan 0.000 0.221 23 P C 1.292 178.676 177.300 0.141 0.000 1.150 23 P CA 0.416 63.465 63.100 -0.085 0.000 0.800 23 P CB 0.595 31.989 31.700 -0.510 0.000 0.787 24 L N -1.110 120.176 121.223 0.106 0.000 2.592 24 L HA 0.163 4.491 4.340 -0.021 0.000 0.227 24 L C 0.571 177.478 176.870 0.061 0.000 1.127 24 L CA 0.071 55.017 54.840 0.177 0.000 0.884 24 L CB -0.750 41.463 42.059 0.256 0.000 1.065 24 L HN -0.056 nan 8.230 nan 0.000 0.457 25 Q N -0.315 119.482 119.800 -0.004 0.000 2.452 25 Q HA -0.255 4.072 4.340 -0.021 0.000 0.318 25 Q C 0.871 176.807 176.000 -0.105 0.000 1.386 25 Q CA 0.435 56.217 55.803 -0.034 0.000 0.872 25 Q CB -1.149 27.596 28.738 0.011 0.000 1.151 25 Q HN 0.596 nan 8.270 nan 0.000 0.417 26 A N -0.261 122.425 122.820 -0.223 0.000 2.343 26 A HA 0.077 4.385 4.320 -0.021 0.000 0.223 26 A C 1.658 179.058 177.584 -0.308 0.000 1.214 26 A CA 0.486 52.250 52.037 -0.456 0.000 0.900 26 A CB 0.064 18.459 19.000 -1.008 0.000 0.942 26 A HN 0.431 nan 8.150 nan 0.000 0.507 27 R N 0.403 120.791 120.500 -0.186 0.000 2.115 27 R HA -0.243 4.085 4.340 -0.021 0.000 0.239 27 R C 2.063 178.296 176.300 -0.111 0.000 1.133 27 R CA 2.066 58.083 56.100 -0.137 0.000 0.935 27 R CB -0.359 29.883 30.300 -0.096 0.000 0.853 27 R HN 0.420 nan 8.270 nan 0.000 0.433 28 A N 0.321 123.093 122.820 -0.080 0.000 2.066 28 A HA -0.022 4.285 4.320 -0.021 0.000 0.218 28 A C 2.129 179.698 177.584 -0.024 0.000 1.157 28 A CA 0.861 52.870 52.037 -0.046 0.000 0.670 28 A CB -0.190 18.794 19.000 -0.027 0.000 0.804 28 A HN 0.358 nan 8.150 nan 0.000 0.453 29 L N -0.815 120.389 121.223 -0.031 0.000 2.102 29 L HA -0.063 4.264 4.340 -0.021 0.000 0.202 29 L C 2.342 179.281 176.870 0.115 0.000 1.076 29 L CA 0.726 55.600 54.840 0.057 0.000 0.761 29 L CB -0.474 41.636 42.059 0.086 0.000 0.921 29 L HN 0.209 nan 8.230 nan 0.000 0.444 30 V N 0.091 120.015 119.914 0.017 0.000 2.594 30 V HA -0.243 3.865 4.120 -0.021 0.000 0.253 30 V C 2.330 178.367 176.094 -0.094 0.000 1.069 30 V CA 1.208 63.529 62.300 0.035 0.000 1.082 30 V CB -0.559 31.223 31.823 -0.069 0.000 0.680 30 V HN 0.374 nan 8.190 nan 0.000 0.469 31 L N -0.258 120.910 121.223 -0.091 0.000 2.353 31 L HA -0.187 4.141 4.340 -0.021 0.000 0.220 31 L C 2.492 179.325 176.870 -0.062 0.000 1.133 31 L CA 1.334 56.113 54.840 -0.101 0.000 0.798 31 L CB -0.386 41.626 42.059 -0.078 0.000 0.922 31 L HN 0.450 nan 8.230 nan 0.000 0.445 32 Q N -0.950 118.844 119.800 -0.011 0.000 2.402 32 Q HA -0.088 4.239 4.340 -0.021 0.000 0.206 32 Q C 2.042 178.051 176.000 0.015 0.000 0.919 32 Q CA 0.206 56.020 55.803 0.019 0.000 0.923 32 Q CB 0.187 28.964 28.738 0.066 0.000 1.048 32 Q HN 0.345 nan 8.270 nan 0.000 0.515 33 L N 1.803 123.007 121.223 -0.032 0.000 2.012 33 L HA -0.097 4.231 4.340 -0.021 0.000 0.210 33 L C -1.010 175.830 176.870 -0.049 0.000 1.073 33 L CA 1.962 56.746 54.840 -0.092 0.000 0.748 33 L CB -0.946 40.893 42.059 -0.367 0.000 0.891 33 L HN 0.022 nan 8.230 nan 0.000 0.431 34 P HA -0.145 nan 4.420 nan 0.000 0.216 34 P C 1.625 178.933 177.300 0.014 0.000 1.153 34 P CA 1.931 65.007 63.100 -0.041 0.000 0.858 34 P CB -0.458 31.196 31.700 -0.076 0.000 0.789 35 G N -0.391 108.415 108.800 0.010 0.000 2.418 35 G HA2 -0.223 3.725 3.960 -0.021 0.000 0.217 35 G HA3 -0.223 3.725 3.960 -0.021 0.000 0.217 35 G C 1.478 176.405 174.900 0.045 0.000 1.158 35 G CA 0.571 45.686 45.100 0.026 0.000 0.771 35 G HN 0.233 nan 8.290 nan 0.000 0.545 36 L N 0.235 121.492 121.223 0.057 0.000 2.072 36 L HA -0.031 4.297 4.340 -0.021 0.000 0.205 36 L C 2.707 179.634 176.870 0.094 0.000 1.079 36 L CA 0.666 55.547 54.840 0.068 0.000 0.752 36 L CB -0.472 41.641 42.059 0.089 0.000 0.906 36 L HN 0.117 nan 8.230 nan 0.000 0.436 37 N N 0.514 119.319 118.700 0.174 0.000 2.104 37 N HA -0.217 4.511 4.740 -0.021 0.000 0.190 37 N C 1.918 177.585 175.510 0.260 0.000 1.024 37 N CA 1.235 54.491 53.050 0.344 0.000 0.853 37 N CB -0.259 38.490 38.487 0.437 0.000 1.008 37 N HN 0.268 nan 8.380 nan 0.000 0.424 38 R N 0.908 121.501 120.500 0.155 0.000 2.096 38 R HA 0.017 4.345 4.340 -0.021 0.000 0.235 38 R C 0.944 177.286 176.300 0.070 0.000 1.127 38 R CA 1.256 57.420 56.100 0.108 0.000 0.968 38 R CB 0.040 30.380 30.300 0.068 0.000 0.861 38 R HN 0.198 nan 8.270 nan 0.000 0.440 39 N N 0.893 119.619 118.700 0.045 0.000 2.467 39 N HA -0.033 4.695 4.740 -0.021 0.000 0.184 39 N C -0.356 175.133 175.510 -0.034 0.000 1.106 39 N CA 0.541 53.597 53.050 0.010 0.000 0.892 39 N CB 0.324 38.814 38.487 0.006 0.000 0.969 39 N HN 0.174 nan 8.380 nan 0.000 0.454 40 K N 0.702 121.057 120.400 -0.074 0.000 3.071 40 K HA -0.172 4.136 4.320 -0.021 0.000 0.265 40 K C -0.777 175.639 176.600 -0.307 0.000 1.060 40 K CA 0.428 56.527 56.287 -0.312 0.000 0.767 40 K CB -1.304 31.101 32.500 -0.157 0.000 1.241 40 K HN 0.151 nan 8.250 nan 0.000 0.486 41 D N 0.989 121.276 120.400 -0.188 0.000 2.494 41 D HA 0.172 4.800 4.640 -0.021 0.000 0.217 41 D C 1.037 177.289 176.300 -0.079 0.000 1.153 41 D CA -0.254 53.691 54.000 -0.093 0.000 0.954 41 D CB 0.756 41.541 40.800 -0.024 0.000 1.034 41 D HN -0.021 nan 8.370 nan 0.000 0.518 42 V N 4.931 124.786 119.914 -0.099 0.000 2.307 42 V HA -0.110 3.998 4.120 -0.021 0.000 0.245 42 V C -0.678 175.410 176.094 -0.010 0.000 1.045 42 V CA 1.282 63.562 62.300 -0.033 0.000 1.024 42 V CB -1.169 30.634 31.823 -0.034 0.000 0.651 42 V HN 0.466 nan 8.190 nan 0.000 0.449 43 P HA -0.110 nan 4.420 nan 0.000 0.216 43 P C 1.721 179.031 177.300 0.016 0.000 1.150 43 P CA 1.842 64.932 63.100 -0.016 0.000 0.837 43 P CB -0.313 31.373 31.700 -0.022 0.000 0.786 44 G N -0.311 108.506 108.800 0.028 0.000 2.402 44 G HA2 -0.213 3.734 3.960 -0.021 0.000 0.216 44 G HA3 -0.213 3.734 3.960 -0.021 0.000 0.216 44 G C 1.528 176.497 174.900 0.115 0.000 1.162 44 G CA 0.487 45.621 45.100 0.058 0.000 0.777 44 G HN 0.229 nan 8.290 nan 0.000 0.539 45 I N 0.366 121.022 120.570 0.144 0.000 2.179 45 I HA -0.171 3.986 4.170 -0.021 0.000 0.242 45 I C 2.779 179.065 176.117 0.282 0.000 1.088 45 I CA 0.592 62.056 61.300 0.274 0.000 1.357 45 I CB -0.306 37.861 38.000 0.277 0.000 1.051 45 I HN 0.023 nan 8.210 nan 0.000 0.409 46 V N 1.027 121.026 119.914 0.142 0.000 2.343 46 V HA -0.225 3.883 4.120 -0.021 0.000 0.247 46 V C 2.584 178.671 176.094 -0.012 0.000 1.051 46 V CA 2.227 64.556 62.300 0.049 0.000 1.036 46 V CB -1.414 30.414 31.823 0.009 0.000 0.654 46 V HN 0.590 nan 8.190 nan 0.000 0.451 47 G N -0.463 108.346 108.800 0.015 0.000 2.432 47 G HA2 -0.237 3.710 3.960 -0.021 0.000 0.219 47 G HA3 -0.237 3.710 3.960 -0.021 0.000 0.219 47 G C 1.561 176.460 174.900 -0.002 0.000 1.135 47 G CA 1.046 46.145 45.100 -0.002 0.000 0.767 47 G HN 0.435 nan 8.290 nan 0.000 0.550 48 L N -0.015 121.247 121.223 0.065 0.000 2.072 48 L HA 0.172 4.500 4.340 -0.021 0.000 0.205 48 L C 2.499 179.299 176.870 -0.116 0.000 1.079 48 L CA 1.252 56.164 54.840 0.120 0.000 0.752 48 L CB -0.512 41.763 42.059 0.359 0.000 0.906 48 L HN 0.188 nan 8.230 nan 0.000 0.436 49 L N -0.157 120.791 121.223 -0.459 0.000 2.046 49 L HA -0.172 4.156 4.340 -0.021 0.000 0.208 49 L C 2.576 178.952 176.870 -0.824 0.000 1.077 49 L CA 1.697 55.876 54.840 -1.102 0.000 0.747 49 L CB -0.650 40.838 42.059 -0.951 0.000 0.896 49 L HN 0.235 nan 8.230 nan 0.000 0.432 50 R N -0.343 119.912 120.500 -0.409 0.000 2.293 50 R HA -0.132 4.195 4.340 -0.021 0.000 0.219 50 R C 1.920 178.098 176.300 -0.203 0.000 1.091 50 R CA 1.088 57.024 56.100 -0.273 0.000 1.004 50 R CB -0.311 29.897 30.300 -0.153 0.000 0.865 50 R HN 0.590 nan 8.270 nan 0.000 0.469 51 E N -0.043 120.059 120.200 -0.164 0.000 2.208 51 E HA -0.142 4.195 4.350 -0.021 0.000 0.193 51 E C 1.028 177.667 176.600 0.065 0.000 0.988 51 E CA 1.124 57.516 56.400 -0.012 0.000 0.828 51 E CB 0.147 29.898 29.700 0.085 0.000 0.763 51 E HN 0.467 nan 8.360 nan 0.000 0.478 52 F N -1.471 118.437 119.950 -0.071 0.000 2.831 52 F HA 0.280 4.799 4.527 -0.013 0.000 0.334 52 F C 0.316 176.093 175.800 -0.038 0.000 1.071 52 F CA -0.842 57.133 58.000 -0.041 0.000 1.172 52 F CB -0.016 38.969 39.000 -0.024 0.000 1.054 52 F HN -0.231 nan 8.300 nan 0.000 0.572 53 L N 5.071 126.004 121.223 -0.483 0.000 2.513 53 L HA 0.352 4.680 4.340 -0.021 0.000 0.272 53 L C -2.424 174.378 176.870 -0.113 0.000 1.187 53 L CA -1.677 52.973 54.840 -0.317 0.000 0.895 53 L CB -0.131 41.693 42.059 -0.391 0.000 1.147 53 L HN -0.091 nan 8.230 nan 0.000 0.483 54 P HA 0.047 nan 4.420 nan 0.000 0.271 54 P C 0.383 177.643 177.300 -0.068 0.000 1.220 54 P CA -0.173 62.900 63.100 -0.045 0.000 0.768 54 P CB 0.854 32.520 31.700 -0.056 0.000 0.848 55 V N 1.044 120.918 119.914 -0.067 0.000 3.621 55 V HA 0.264 4.372 4.120 -0.021 0.000 0.263 55 V C 1.129 177.187 176.094 -0.061 0.000 1.272 55 V CA 0.584 62.846 62.300 -0.064 0.000 1.080 55 V CB -0.567 31.221 31.823 -0.058 0.000 0.816 55 V HN 0.335 nan 8.190 nan 0.000 0.451 56 R N 1.206 121.664 120.500 -0.070 0.000 2.577 56 R HA 0.588 4.915 4.340 -0.021 0.000 0.344 56 R C 0.770 177.015 176.300 -0.091 0.000 1.037 56 R CA 0.469 56.526 56.100 -0.071 0.000 1.102 56 R CB 0.996 31.257 30.300 -0.065 0.000 1.313 56 R HN 0.693 nan 8.270 nan 0.000 0.561 57 G N 0.958 109.695 108.800 -0.104 0.000 2.525 57 G HA2 -0.167 3.780 3.960 -0.021 0.000 0.685 57 G HA3 -0.167 3.780 3.960 -0.021 0.000 0.685 57 G C -0.986 173.780 174.900 -0.224 0.000 1.290 57 G CA -1.120 43.900 45.100 -0.133 0.000 0.915 57 G HN 0.046 nan 8.290 nan 0.000 0.548 58 L N 0.746 121.795 121.223 -0.289 0.000 2.307 58 L HA 0.481 4.809 4.340 -0.021 0.000 0.282 58 L C -1.784 174.705 176.870 -0.635 0.000 1.051 58 L CA -1.829 52.662 54.840 -0.581 0.000 0.804 58 L CB 1.164 42.948 42.059 -0.457 0.000 1.197 58 L HN 0.349 nan 8.230 nan 0.000 0.431 59 P HA -0.018 nan 4.420 nan 0.000 0.264 59 P C 0.488 177.502 177.300 -0.477 0.000 1.183 59 P CA 0.053 62.753 63.100 -0.667 0.000 0.763 59 P CB 0.631 31.865 31.700 -0.777 0.000 0.807 60 S N 1.030 116.599 115.700 -0.218 0.000 2.561 60 S HA 0.005 4.462 4.470 -0.021 0.000 0.225 60 S C 1.826 176.423 174.600 -0.006 0.000 0.977 60 S CA 0.515 58.659 58.200 -0.094 0.000 0.926 60 S CB -0.567 62.593 63.200 -0.066 0.000 0.769 60 S HN 0.567 nan 8.310 nan 0.000 0.533 61 G N 0.106 108.919 108.800 0.021 0.000 2.813 61 G HA2 0.111 4.058 3.960 -0.021 0.000 0.209 61 G HA3 0.111 4.058 3.960 -0.021 0.000 0.209 61 G C -0.016 175.028 174.900 0.241 0.000 1.150 61 G CA -0.551 44.616 45.100 0.111 0.000 0.785 61 G HN 0.363 nan 8.290 nan 0.000 0.535 62 W N 0.641 121.935 121.300 -0.011 0.000 2.137 62 W HA 0.545 5.196 4.660 -0.015 0.000 0.344 62 W C 0.800 177.314 176.519 -0.009 0.000 1.286 62 W CA -0.347 56.988 57.345 -0.016 0.000 1.240 62 W CB 0.694 30.140 29.460 -0.024 0.000 1.141 62 W HN 0.097 nan 8.180 nan 0.000 0.579 63 G N 0.686 109.580 108.800 0.157 0.000 3.251 63 G HA2 0.315 4.263 3.960 -0.021 0.000 0.248 63 G HA3 0.315 4.263 3.960 -0.021 0.000 0.248 63 G C -0.143 174.794 174.900 0.062 0.000 1.320 63 G CA -0.632 44.532 45.100 0.106 0.000 0.982 63 G HN 0.403 nan 8.290 nan 0.000 0.575 64 F N 0.013 119.924 119.950 -0.065 0.000 2.095 64 F HA -0.153 4.360 4.527 -0.022 0.000 0.298 64 F C 2.651 178.313 175.800 -0.230 0.000 1.104 64 F CA 2.259 60.188 58.000 -0.118 0.000 1.232 64 F CB -0.191 38.737 39.000 -0.119 0.000 0.987 64 F HN 0.044 nan 8.300 nan 0.000 0.475 65 V N 0.476 120.336 119.914 -0.090 0.000 2.282 65 V HA -0.335 3.773 4.120 -0.021 0.000 0.249 65 V C 2.251 178.073 176.094 -0.453 0.000 1.057 65 V CA 2.447 64.584 62.300 -0.272 0.000 1.032 65 V CB -0.729 31.004 31.823 -0.150 0.000 0.645 65 V HN 0.313 nan 8.190 nan 0.000 0.447 66 E N 0.398 120.309 120.200 -0.481 0.000 2.072 66 E HA -0.072 4.266 4.350 -0.021 0.000 0.191 66 E C 2.235 178.304 176.600 -0.885 0.000 0.985 66 E CA 1.336 57.244 56.400 -0.820 0.000 0.801 66 E CB -0.665 28.268 29.700 -1.278 0.000 0.750 66 E HN 0.566 nan 8.360 nan 0.000 0.452 67 A N 0.978 123.467 122.820 -0.551 0.000 1.933 67 A HA -0.098 4.209 4.320 -0.021 0.000 0.218 67 A C 2.329 179.729 177.584 -0.305 0.000 1.175 67 A CA 1.892 53.769 52.037 -0.266 0.000 0.628 67 A CB -0.749 18.214 19.000 -0.062 0.000 0.814 67 A HN 0.283 nan 8.150 nan 0.000 0.444 68 A N -0.374 122.122 122.820 -0.541 0.000 1.930 68 A HA 0.301 4.608 4.320 -0.021 0.000 0.215 68 A C 2.471 179.950 177.584 -0.174 0.000 1.176 68 A CA 1.636 53.396 52.037 -0.463 0.000 0.632 68 A CB -0.906 17.381 19.000 -1.188 0.000 0.819 68 A HN 0.987 nan 8.150 nan 0.000 0.445 69 A N 0.125 122.761 122.820 -0.308 0.000 1.908 69 A HA 0.123 4.431 4.320 -0.021 0.000 0.218 69 A C 2.479 180.013 177.584 -0.082 0.000 1.181 69 A CA 2.123 54.056 52.037 -0.174 0.000 0.627 69 A CB -0.966 17.872 19.000 -0.270 0.000 0.818 69 A HN 1.010 nan 8.150 nan 0.000 0.445 70 A N -1.110 121.615 122.820 -0.159 0.000 1.902 70 A HA -0.093 4.215 4.320 -0.021 0.000 0.217 70 A C 2.172 179.828 177.584 0.121 0.000 1.181 70 A CA 2.203 54.245 52.037 0.008 0.000 0.623 70 A CB -0.474 18.561 19.000 0.059 0.000 0.818 70 A HN 0.562 nan 8.150 nan 0.000 0.443 71 M N -0.028 119.623 119.600 0.086 0.000 2.159 71 M HA -0.099 4.368 4.480 -0.021 0.000 0.263 71 M C 2.084 178.431 176.300 0.078 0.000 1.063 71 M CA 1.928 57.262 55.300 0.057 0.000 1.110 71 M CB -0.502 32.090 32.600 -0.013 0.000 1.374 71 M HN 0.483 nan 8.290 nan 0.000 0.411 72 R N -0.244 120.403 120.500 0.246 0.000 2.083 72 R HA -0.185 4.143 4.340 -0.021 0.000 0.237 72 R C 1.358 177.876 176.300 0.363 0.000 1.137 72 R CA 2.199 58.491 56.100 0.320 0.000 0.951 72 R CB -0.583 29.951 30.300 0.390 0.000 0.851 72 R HN 0.374 nan 8.270 nan 0.000 0.434 73 D N 0.325 120.905 120.400 0.300 0.000 2.123 73 D HA -0.075 4.552 4.640 -0.021 0.000 0.200 73 D C 2.029 178.700 176.300 0.618 0.000 0.976 73 D CA 1.137 55.342 54.000 0.342 0.000 0.831 73 D CB -0.114 40.727 40.800 0.067 0.000 0.974 73 D HN 0.328 nan 8.370 nan 0.000 0.469 74 I N 1.085 121.967 120.570 0.520 0.000 2.252 74 I HA -0.127 4.030 4.170 -0.021 0.000 0.245 74 I C 2.572 178.946 176.117 0.429 0.000 1.102 74 I CA 1.152 62.707 61.300 0.424 0.000 1.385 74 I CB -0.508 37.612 38.000 0.200 0.000 1.064 74 I HN -0.005 nan 8.210 nan 0.000 0.414 75 G N 1.014 109.979 108.800 0.275 0.000 2.513 75 G HA2 -0.293 3.655 3.960 -0.021 0.000 0.219 75 G HA3 -0.293 3.655 3.960 -0.021 0.000 0.219 75 G C 1.521 176.511 174.900 0.150 0.000 1.160 75 G CA 0.825 46.004 45.100 0.131 0.000 0.767 75 G HN 0.281 nan 8.290 nan 0.000 0.571 76 F N -0.072 119.954 119.950 0.127 0.000 2.307 76 F HA 0.076 4.596 4.527 -0.011 0.000 0.301 76 F C 2.171 177.997 175.800 0.044 0.000 1.076 76 F CA 0.738 58.650 58.000 -0.147 0.000 1.383 76 F CB -0.263 38.467 39.000 -0.450 0.000 1.055 76 F HN 0.110 nan 8.300 nan 0.000 0.526 77 F N -0.706 119.444 119.950 0.333 0.000 2.456 77 F HA -0.053 4.461 4.527 -0.021 0.000 0.298 77 F C 1.976 177.929 175.800 0.256 0.000 1.104 77 F CA 0.459 58.633 58.000 0.289 0.000 1.435 77 F CB -0.517 38.610 39.000 0.212 0.000 1.078 77 F HN -0.130 nan 8.300 nan 0.000 0.546 78 L N -0.468 120.991 121.223 0.393 0.000 1.988 78 L HA -0.096 4.232 4.340 -0.021 0.000 0.207 78 L C 2.824 179.845 176.870 0.253 0.000 1.071 78 L CA 1.588 56.590 54.840 0.269 0.000 0.744 78 L CB -1.615 40.562 42.059 0.196 0.000 0.893 78 L HN 0.204 nan 8.230 nan 0.000 0.433 79 G N -0.716 108.276 108.800 0.321 0.000 2.450 79 G HA2 -0.223 3.725 3.960 -0.021 0.000 0.220 79 G HA3 -0.223 3.725 3.960 -0.021 0.000 0.220 79 G C 1.730 176.742 174.900 0.186 0.000 1.130 79 G CA 0.989 46.218 45.100 0.216 0.000 0.760 79 G HN 0.339 nan 8.290 nan 0.000 0.557 80 S N 0.358 116.307 115.700 0.414 0.000 2.345 80 S HA -0.006 4.452 4.470 -0.021 0.000 0.220 80 S C 2.293 176.969 174.600 0.125 0.000 1.031 80 S CA 0.852 59.282 58.200 0.382 0.000 0.996 80 S CB -0.276 63.190 63.200 0.443 0.000 0.882 80 S HN 0.311 nan 8.310 nan 0.000 0.445 81 L N 1.038 122.400 121.223 0.233 0.000 2.056 81 L HA -0.099 4.228 4.340 -0.021 0.000 0.207 81 L C 2.500 179.449 176.870 0.130 0.000 1.078 81 L CA 1.158 56.147 54.840 0.249 0.000 0.749 81 L CB -0.382 41.828 42.059 0.251 0.000 0.901 81 L HN 0.197 nan 8.230 nan 0.000 0.433 82 K N 0.363 120.790 120.400 0.046 0.000 2.097 82 K HA -0.193 4.115 4.320 -0.021 0.000 0.206 82 K C 2.274 178.753 176.600 -0.202 0.000 1.049 82 K CA 1.196 57.458 56.287 -0.043 0.000 0.933 82 K CB -0.243 32.243 32.500 -0.023 0.000 0.717 82 K HN -0.041 nan 8.250 nan 0.000 0.442 83 R N 0.140 120.410 120.500 -0.383 0.000 2.105 83 R HA -0.146 4.181 4.340 -0.021 0.000 0.239 83 R C 0.985 176.906 176.300 -0.631 0.000 1.135 83 R CA 1.644 57.311 56.100 -0.721 0.000 0.967 83 R CB -0.426 29.032 30.300 -1.403 0.000 0.861 83 R HN 0.480 nan 8.270 nan 0.000 0.442 84 H N -1.455 117.492 119.070 -0.206 0.000 2.539 84 H HA 0.180 4.723 4.556 -0.022 0.000 0.267 84 H C 0.954 176.138 175.328 -0.239 0.000 0.982 84 H CA 0.843 56.810 56.048 -0.136 0.000 1.146 84 H CB 0.463 30.240 29.762 0.025 0.000 1.382 84 H HN 0.515 nan 8.280 nan 0.000 0.577 85 G N 0.964 109.631 108.800 -0.223 0.000 2.138 85 G HA2 -0.184 3.764 3.960 -0.021 0.000 0.193 85 G HA3 -0.184 3.764 3.960 -0.021 0.000 0.193 85 G C -0.388 174.208 174.900 -0.507 0.000 0.998 85 G CA -0.466 44.412 45.100 -0.369 0.000 0.668 85 G HN 0.464 nan 8.290 nan 0.000 0.516 86 H N 0.386 119.468 119.070 0.020 0.000 2.589 86 H HA 0.378 4.921 4.556 -0.022 0.000 0.351 86 H C -0.482 174.868 175.328 0.036 0.000 1.074 86 H CA -0.772 55.297 56.048 0.034 0.000 1.203 86 H CB 1.555 31.351 29.762 0.056 0.000 1.558 86 H HN 0.167 nan 8.280 nan 0.000 0.522 87 E N 4.169 124.457 120.200 0.146 0.000 2.265 87 E HA 0.049 4.386 4.350 -0.021 0.000 0.272 87 E C -1.550 175.121 176.600 0.117 0.000 1.067 87 E CA -1.728 54.736 56.400 0.107 0.000 0.900 87 E CB 1.213 30.959 29.700 0.078 0.000 1.017 87 E HN 0.426 nan 8.360 nan 0.000 0.431 88 P HA -0.194 nan 4.420 nan 0.000 0.216 88 P C 0.970 178.314 177.300 0.072 0.000 1.150 88 P CA 1.466 64.632 63.100 0.109 0.000 0.843 88 P CB 0.238 32.013 31.700 0.124 0.000 0.787 89 A N -0.430 122.430 122.820 0.068 0.000 2.121 89 A HA -0.161 4.147 4.320 -0.021 0.000 0.218 89 A C 2.049 179.656 177.584 0.038 0.000 1.154 89 A CA 1.309 53.375 52.037 0.048 0.000 0.679 89 A CB -0.946 18.086 19.000 0.054 0.000 0.795 89 A HN 0.209 nan 8.150 nan 0.000 0.458 90 E N -0.716 119.513 120.200 0.048 0.000 2.340 90 E HA -0.014 4.323 4.350 -0.021 0.000 0.194 90 E C 1.580 178.195 176.600 0.025 0.000 0.996 90 E CA 0.987 57.410 56.400 0.039 0.000 0.869 90 E CB 0.245 29.977 29.700 0.054 0.000 0.835 90 E HN 0.590 nan 8.360 nan 0.000 0.493 91 V N -2.321 117.607 119.914 0.025 0.000 3.643 91 V HA 0.199 4.307 4.120 -0.021 0.000 0.280 91 V C 0.495 176.581 176.094 -0.014 0.000 1.351 91 V CA -0.345 61.951 62.300 -0.008 0.000 1.073 91 V CB 0.692 32.491 31.823 -0.040 0.000 0.863 91 V HN -0.172 nan 8.190 nan 0.000 0.436 92 V N 2.565 122.476 119.914 -0.004 0.000 2.350 92 V HA 0.502 4.609 4.120 -0.021 0.000 0.285 92 V C -2.584 173.494 176.094 -0.028 0.000 1.014 92 V CA -1.831 60.455 62.300 -0.024 0.000 0.831 92 V CB 1.024 32.830 31.823 -0.029 0.000 1.000 92 V HN 0.265 nan 8.190 nan 0.000 0.433 93 P HA 0.271 nan 4.420 nan 0.000 0.268 93 P C 1.081 178.356 177.300 -0.041 0.000 1.204 93 P CA 1.010 64.090 63.100 -0.033 0.000 0.768 93 P CB 0.813 32.492 31.700 -0.035 0.000 0.842 94 G N 2.036 110.817 108.800 -0.032 0.000 2.189 94 G HA2 -0.334 3.614 3.960 -0.021 0.000 0.267 94 G HA3 -0.334 3.614 3.960 -0.021 0.000 0.267 94 G C 0.630 175.507 174.900 -0.039 0.000 0.975 94 G CA 0.444 45.522 45.100 -0.036 0.000 0.644 94 G HN 0.572 nan 8.290 nan 0.000 0.537 95 L N 0.611 121.813 121.223 -0.035 0.000 2.044 95 L HA 0.306 4.634 4.340 -0.021 0.000 0.205 95 L C 2.424 179.287 176.870 -0.012 0.000 1.075 95 L CA 2.857 57.677 54.840 -0.033 0.000 0.747 95 L CB -0.522 41.520 42.059 -0.029 0.000 0.903 95 L HN 0.415 nan 8.230 nan 0.000 0.435 96 E N -0.362 119.837 120.200 -0.001 0.000 2.058 96 E HA -0.216 4.122 4.350 -0.021 0.000 0.194 96 E C -0.466 176.136 176.600 0.003 0.000 0.997 96 E CA 1.716 58.122 56.400 0.010 0.000 0.801 96 E CB -0.862 28.851 29.700 0.020 0.000 0.746 96 E HN 0.400 nan 8.360 nan 0.000 0.450 97 P HA -0.170 nan 4.420 nan 0.000 0.215 97 P C 1.536 178.831 177.300 -0.009 0.000 1.157 97 P CA 1.131 64.226 63.100 -0.007 0.000 0.874 97 P CB -0.002 31.689 31.700 -0.015 0.000 0.790 98 V N -0.479 119.427 119.914 -0.013 0.000 2.287 98 V HA -0.252 3.856 4.120 -0.021 0.000 0.248 98 V C 2.490 178.589 176.094 0.009 0.000 1.053 98 V CA 1.748 64.044 62.300 -0.006 0.000 1.027 98 V CB -1.308 30.508 31.823 -0.012 0.000 0.646 98 V HN 0.072 nan 8.190 nan 0.000 0.447 99 L N -0.902 120.323 121.223 0.003 0.000 2.046 99 L HA -0.198 4.129 4.340 -0.021 0.000 0.208 99 L C 2.391 179.251 176.870 -0.018 0.000 1.077 99 L CA 1.498 56.335 54.840 -0.006 0.000 0.747 99 L CB -0.520 41.532 42.059 -0.012 0.000 0.896 99 L HN 0.309 nan 8.230 nan 0.000 0.432 100 L N -0.688 120.528 121.223 -0.011 0.000 2.141 100 L HA -0.197 4.130 4.340 -0.021 0.000 0.209 100 L C 2.147 179.018 176.870 0.000 0.000 1.094 100 L CA 0.865 55.699 54.840 -0.010 0.000 0.763 100 L CB -0.536 41.524 42.059 0.002 0.000 0.908 100 L HN 0.246 nan 8.230 nan 0.000 0.437 101 D N 0.126 120.530 120.400 0.006 0.000 2.144 101 D HA -0.126 4.501 4.640 -0.021 0.000 0.200 101 D C 2.363 178.685 176.300 0.037 0.000 0.978 101 D CA 1.181 55.190 54.000 0.016 0.000 0.833 101 D CB -0.067 40.736 40.800 0.005 0.000 0.961 101 D HN 0.253 nan 8.370 nan 0.000 0.470 102 L N 0.383 121.632 121.223 0.044 0.000 2.109 102 L HA -0.026 4.301 4.340 -0.021 0.000 0.207 102 L C 2.469 179.355 176.870 0.027 0.000 1.086 102 L CA 0.831 55.705 54.840 0.056 0.000 0.760 102 L CB -0.366 41.730 42.059 0.063 0.000 0.910 102 L HN -0.048 nan 8.230 nan 0.000 0.437 103 A N 0.638 123.460 122.820 0.003 0.000 1.933 103 A HA -0.249 4.058 4.320 -0.021 0.000 0.218 103 A C 2.412 180.009 177.584 0.021 0.000 1.175 103 A CA 1.924 53.955 52.037 -0.009 0.000 0.628 103 A CB -0.530 18.432 19.000 -0.063 0.000 0.814 103 A HN 0.411 nan 8.150 nan 0.000 0.444 104 R N -0.265 120.250 120.500 0.026 0.000 2.073 104 R HA 0.037 4.364 4.340 -0.021 0.000 0.229 104 R C 2.100 178.438 176.300 0.062 0.000 1.120 104 R CA 1.551 57.674 56.100 0.038 0.000 0.967 104 R CB -0.477 29.841 30.300 0.029 0.000 0.862 104 R HN 0.336 nan 8.270 nan 0.000 0.436 105 A N -0.230 122.630 122.820 0.067 0.000 2.066 105 A HA -0.075 4.233 4.320 -0.021 0.000 0.218 105 A C 1.927 179.584 177.584 0.120 0.000 1.157 105 A CA 1.580 53.670 52.037 0.089 0.000 0.670 105 A CB -0.408 18.650 19.000 0.097 0.000 0.804 105 A HN 0.637 nan 8.150 nan 0.000 0.453 106 T N -5.238 109.379 114.554 0.106 0.000 2.985 106 T HA 0.144 4.481 4.350 -0.021 0.000 0.254 106 T C 0.594 175.479 174.700 0.308 0.000 1.021 106 T CA 0.494 62.712 62.100 0.197 0.000 0.957 106 T CB -0.157 68.670 68.868 -0.068 0.000 1.047 106 T HN 0.365 nan 8.240 nan 0.000 0.511 107 N N 0.769 119.570 118.700 0.169 0.000 2.738 107 N HA -0.128 4.600 4.740 -0.021 0.000 0.249 107 N C -0.843 174.741 175.510 0.124 0.000 1.047 107 N CA 0.455 53.578 53.050 0.122 0.000 0.707 107 N CB -1.916 36.635 38.487 0.107 0.000 0.937 107 N HN 0.743 nan 8.380 nan 0.000 0.545 108 L N -1.054 120.232 121.223 0.106 0.000 2.397 108 L HA 0.677 5.005 4.340 -0.021 0.000 0.251 108 L C -1.964 174.887 176.870 -0.031 0.000 1.064 108 L CA -2.129 52.765 54.840 0.090 0.000 0.859 108 L CB 1.642 43.841 42.059 0.233 0.000 1.468 108 L HN -0.118 nan 8.230 nan 0.000 0.411 109 P HA 0.058 nan 4.420 nan 0.000 0.269 109 P C -2.435 174.666 177.300 -0.333 0.000 1.217 109 P CA -0.768 62.112 63.100 -0.367 0.000 0.783 109 P CB -0.103 31.351 31.700 -0.410 0.000 0.898 110 P HA 0.101 nan 4.420 nan 0.000 0.226 110 P C -0.377 176.790 177.300 -0.222 0.000 1.758 110 P CA 0.351 63.276 63.100 -0.293 0.000 0.896 110 P CB -0.152 31.396 31.700 -0.253 0.000 1.784 111 R N -1.402 118.981 120.500 -0.197 0.000 2.829 111 R HA 0.448 4.775 4.340 -0.021 0.000 0.267 111 R C -0.774 175.423 176.300 -0.172 0.000 1.051 111 R CA -0.992 55.045 56.100 -0.105 0.000 0.927 111 R CB 0.428 30.724 30.300 -0.007 0.000 1.292 111 R HN -0.177 nan 8.270 nan 0.000 0.445 112 E N 1.443 121.553 120.200 -0.149 0.000 2.366 112 E HA 0.250 4.587 4.350 -0.021 0.000 0.266 112 E C -0.806 175.790 176.600 -0.006 0.000 1.051 112 E CA -0.146 56.099 56.400 -0.258 0.000 0.884 112 E CB 1.465 31.040 29.700 -0.208 0.000 1.006 112 E HN 0.693 nan 8.360 nan 0.000 0.417 113 T N -0.405 114.248 114.554 0.166 0.000 2.910 113 T HA 0.276 4.613 4.350 -0.021 0.000 0.287 113 T C 1.112 175.894 174.700 0.137 0.000 1.050 113 T CA -0.596 61.644 62.100 0.234 0.000 1.011 113 T CB 0.921 69.989 68.868 0.333 0.000 1.195 113 T HN 0.359 nan 8.240 nan 0.000 0.540 114 L N 0.612 121.857 121.223 0.037 0.000 2.064 114 L HA -0.070 4.257 4.340 -0.021 0.000 0.216 114 L C 2.329 179.112 176.870 -0.145 0.000 1.077 114 L CA 1.806 56.615 54.840 -0.053 0.000 0.766 114 L CB -1.154 40.860 42.059 -0.074 0.000 0.890 114 L HN 0.796 nan 8.230 nan 0.000 0.435 115 L N -1.466 119.583 121.223 -0.290 0.000 2.012 115 L HA -0.284 4.043 4.340 -0.021 0.000 0.210 115 L C 2.498 179.013 176.870 -0.593 0.000 1.073 115 L CA 1.689 56.058 54.840 -0.784 0.000 0.748 115 L CB -0.859 40.333 42.059 -1.445 0.000 0.891 115 L HN 0.388 nan 8.230 nan 0.000 0.431 116 H N -1.030 117.974 119.070 -0.110 0.000 2.387 116 H HA -0.146 4.397 4.556 -0.023 0.000 0.299 116 H C 2.084 177.495 175.328 0.138 0.000 1.099 116 H CA 1.801 57.964 56.048 0.191 0.000 1.315 116 H CB -0.273 29.588 29.762 0.166 0.000 1.380 116 H HN 0.318 nan 8.280 nan 0.000 0.513 117 V N -1.466 118.530 119.914 0.137 0.000 3.406 117 V HA 0.049 4.157 4.120 -0.021 0.000 0.263 117 V C 1.555 177.758 176.094 0.182 0.000 1.172 117 V CA 1.390 63.794 62.300 0.174 0.000 1.140 117 V CB -0.124 31.696 31.823 -0.004 0.000 0.784 117 V HN 0.609 nan 8.190 nan 0.000 0.467 118 T N -0.693 113.891 114.554 0.049 0.000 3.409 118 T HA 0.105 4.443 4.350 -0.021 0.000 0.188 118 T C 1.679 176.359 174.700 -0.033 0.000 0.929 118 T CA 1.266 63.367 62.100 0.000 0.000 1.184 118 T CB -0.040 68.791 68.868 -0.061 0.000 1.570 118 T HN 0.683 nan 8.240 nan 0.000 0.367 119 V N -2.141 117.662 119.914 -0.186 0.000 2.809 119 V HA 0.150 4.258 4.120 -0.021 0.000 0.256 119 V C 1.791 177.931 176.094 0.077 0.000 1.080 119 V CA 0.621 62.810 62.300 -0.185 0.000 1.102 119 V CB -1.186 30.274 31.823 -0.605 0.000 0.705 119 V HN 0.615 nan 8.190 nan 0.000 0.475 120 W N 0.995 122.256 121.300 -0.065 0.000 3.290 120 W HA 0.440 5.082 4.660 -0.030 0.000 0.287 120 W C 0.670 177.202 176.519 0.021 0.000 1.288 120 W CA -0.979 56.353 57.345 -0.020 0.000 1.725 120 W CB -1.012 28.400 29.460 -0.081 0.000 1.103 120 W HN 0.351 nan 8.180 nan 0.000 0.670 121 N N 1.858 120.696 118.700 0.229 0.000 2.424 121 N HA 0.254 4.982 4.740 -0.021 0.000 0.271 121 N C -2.632 172.934 175.510 0.093 0.000 0.985 121 N CA -2.277 50.871 53.050 0.163 0.000 0.921 121 N CB 1.851 40.450 38.487 0.186 0.000 1.149 121 N HN -0.299 nan 8.380 nan 0.000 0.492 122 P HA 0.081 nan 4.420 nan 0.000 0.269 122 P C 0.387 177.690 177.300 0.006 0.000 1.215 122 P CA -0.019 63.096 63.100 0.025 0.000 0.780 122 P CB 0.601 32.299 31.700 -0.002 0.000 0.898 123 T N -2.159 112.398 114.554 0.006 0.000 3.037 123 T HA 0.248 4.586 4.350 -0.021 0.000 0.252 123 T C 0.994 175.685 174.700 -0.016 0.000 1.073 123 T CA 0.079 62.178 62.100 -0.002 0.000 1.091 123 T CB -0.332 68.539 68.868 0.006 0.000 0.935 123 T HN 0.513 nan 8.240 nan 0.000 0.488 124 A N 1.079 123.887 122.820 -0.019 0.000 2.445 124 A HA 0.734 5.042 4.320 -0.021 0.000 0.242 124 A C 1.910 179.472 177.584 -0.037 0.000 1.075 124 A CA 0.096 52.118 52.037 -0.024 0.000 0.777 124 A CB -0.150 18.837 19.000 -0.022 0.000 1.013 124 A HN 0.552 nan 8.150 nan 0.000 0.493 125 A N 1.453 124.252 122.820 -0.036 0.000 1.933 125 A HA -0.139 4.169 4.320 -0.021 0.000 0.218 125 A C 1.470 179.023 177.584 -0.051 0.000 1.175 125 A CA 1.930 53.941 52.037 -0.044 0.000 0.628 125 A CB -0.513 18.466 19.000 -0.036 0.000 0.814 125 A HN 0.921 nan 8.150 nan 0.000 0.444 126 D N -1.112 119.262 120.400 -0.043 0.000 2.336 126 D HA 0.331 4.958 4.640 -0.021 0.000 0.229 126 D C 0.863 177.129 176.300 -0.057 0.000 1.061 126 D CA 1.005 54.978 54.000 -0.045 0.000 0.875 126 D CB 0.103 40.883 40.800 -0.034 0.000 0.904 126 D HN 0.365 nan 8.370 nan 0.000 0.525 127 A N -0.531 122.250 122.820 -0.065 0.000 2.010 127 A HA 0.088 4.396 4.320 -0.021 0.000 0.193 127 A C 0.950 178.472 177.584 -0.103 0.000 1.659 127 A CA -0.224 51.768 52.037 -0.076 0.000 1.175 127 A CB -0.251 18.716 19.000 -0.055 0.000 1.301 127 A HN 0.175 nan 8.150 nan 0.000 0.448 128 Q N 1.259 121.000 119.800 -0.099 0.000 2.263 128 Q HA 0.162 4.490 4.340 -0.021 0.000 0.289 128 Q C -0.567 175.295 176.000 -0.231 0.000 1.061 128 Q CA 0.086 55.814 55.803 -0.125 0.000 0.927 128 Q CB 0.337 29.020 28.738 -0.092 0.000 1.154 128 Q HN 0.345 nan 8.270 nan 0.000 0.378 129 R N 1.758 122.052 120.500 -0.344 0.000 2.539 129 R HA 0.412 4.739 4.340 -0.021 0.000 0.275 129 R C -0.700 175.038 176.300 -0.937 0.000 1.077 129 R CA 0.126 55.775 56.100 -0.751 0.000 1.097 129 R CB 1.444 31.121 30.300 -1.039 0.000 1.018 129 R HN 0.806 nan 8.270 nan 0.000 0.483 130 S N 0.124 115.195 115.700 -1.049 0.000 2.567 130 S HA 0.306 4.763 4.470 -0.021 0.000 0.270 130 S C -0.356 173.964 174.600 -0.466 0.000 1.152 130 S CA -0.863 56.985 58.200 -0.587 0.000 0.835 130 S CB 0.449 63.512 63.200 -0.228 0.000 1.115 130 S HN 0.483 nan 8.310 nan 0.000 0.459 131 Y N 1.172 121.413 120.300 -0.098 0.000 2.206 131 Y HA 0.054 4.595 4.550 -0.016 0.000 0.292 131 Y C 3.051 178.654 175.900 -0.494 0.000 1.123 131 Y CA 1.803 59.687 58.100 -0.359 0.000 1.142 131 Y CB -0.291 37.673 38.460 -0.827 0.000 1.006 131 Y HN 0.954 nan 8.280 nan 0.000 0.518 132 T N -5.159 109.240 114.554 -0.258 0.000 2.969 132 T HA 0.342 4.680 4.350 -0.021 0.000 0.250 132 T C 1.790 176.432 174.700 -0.097 0.000 1.021 132 T CA 0.485 62.462 62.100 -0.206 0.000 1.003 132 T CB 0.088 68.838 68.868 -0.197 0.000 1.040 132 T HN 0.420 nan 8.240 nan 0.000 0.492 133 G N 1.776 110.515 108.800 -0.101 0.000 2.166 133 G HA2 -0.229 3.718 3.960 -0.021 0.000 0.260 133 G HA3 -0.229 3.718 3.960 -0.021 0.000 0.260 133 G C 0.004 174.871 174.900 -0.055 0.000 0.986 133 G CA 0.502 45.552 45.100 -0.082 0.000 0.683 133 G HN 0.670 nan 8.290 nan 0.000 0.527 134 L N -0.077 121.124 121.223 -0.038 0.000 2.417 134 L HA 0.246 4.574 4.340 -0.021 0.000 0.268 134 L C -0.305 176.538 176.870 -0.045 0.000 1.158 134 L CA -1.782 53.047 54.840 -0.019 0.000 0.819 134 L CB 0.815 42.882 42.059 0.013 0.000 1.112 134 L HN -0.108 nan 8.230 nan 0.000 0.458 135 P HA -0.163 nan 4.420 nan 0.000 0.216 135 P C 0.619 177.779 177.300 -0.232 0.000 1.153 135 P CA 1.292 64.282 63.100 -0.184 0.000 0.858 135 P CB 0.188 31.850 31.700 -0.063 0.000 0.789 136 D N -1.000 119.425 120.400 0.041 0.000 2.178 136 D HA -0.168 4.459 4.640 -0.021 0.000 0.201 136 D C 1.996 178.413 176.300 0.196 0.000 0.980 136 D CA 0.902 55.022 54.000 0.201 0.000 0.842 136 D CB -0.303 40.627 40.800 0.216 0.000 0.948 136 D HN 0.332 nan 8.370 nan 0.000 0.472 137 E N 0.285 120.560 120.200 0.125 0.000 2.072 137 E HA -0.160 4.177 4.350 -0.021 0.000 0.191 137 E C 2.092 178.759 176.600 0.112 0.000 0.985 137 E CA 0.825 57.321 56.400 0.160 0.000 0.801 137 E CB -0.022 29.752 29.700 0.124 0.000 0.750 137 E HN 0.231 nan 8.360 nan 0.000 0.452 138 A N 1.352 124.164 122.820 -0.013 0.000 1.892 138 A HA -0.248 4.060 4.320 -0.021 0.000 0.218 138 A C 1.957 179.560 177.584 0.031 0.000 1.188 138 A CA 1.907 53.908 52.037 -0.060 0.000 0.631 138 A CB -1.032 17.854 19.000 -0.191 0.000 0.822 138 A HN 0.388 nan 8.150 nan 0.000 0.447 139 H N -1.026 118.137 119.070 0.155 0.000 2.352 139 H HA -0.123 4.423 4.556 -0.016 0.000 0.299 139 H C 2.065 177.574 175.328 0.302 0.000 1.097 139 H CA 1.706 57.914 56.048 0.268 0.000 1.311 139 H CB -0.791 29.116 29.762 0.241 0.000 1.377 139 H HN 0.416 nan 8.280 nan 0.000 0.504 140 L N 0.819 122.255 121.223 0.356 0.000 2.012 140 L HA -0.148 4.179 4.340 -0.021 0.000 0.210 140 L C 2.360 179.354 176.870 0.206 0.000 1.073 140 L CA 1.283 56.299 54.840 0.293 0.000 0.748 140 L CB -0.684 41.572 42.059 0.329 0.000 0.891 140 L HN 0.131 nan 8.230 nan 0.000 0.431 141 L N -0.876 120.449 121.223 0.171 0.000 2.093 141 L HA -0.175 4.153 4.340 -0.021 0.000 0.208 141 L C 2.530 179.429 176.870 0.048 0.000 1.085 141 L CA 1.399 56.303 54.840 0.106 0.000 0.755 141 L CB -0.765 41.356 42.059 0.103 0.000 0.904 141 L HN 0.337 nan 8.230 nan 0.000 0.435 142 E N 0.538 120.763 120.200 0.043 0.000 2.106 142 E HA -0.155 4.183 4.350 -0.021 0.000 0.192 142 E C 2.158 178.636 176.600 -0.203 0.000 0.984 142 E CA 1.505 57.852 56.400 -0.088 0.000 0.806 142 E CB -0.064 29.568 29.700 -0.113 0.000 0.750 142 E HN 0.237 nan 8.360 nan 0.000 0.458 143 S N -0.568 115.083 115.700 -0.080 0.000 2.374 143 S HA -0.167 4.290 4.470 -0.021 0.000 0.227 143 S C 1.917 176.502 174.600 -0.025 0.000 1.037 143 S CA 1.391 59.578 58.200 -0.021 0.000 1.024 143 S CB -0.323 63.000 63.200 0.205 0.000 0.861 143 S HN 0.211 nan 8.310 nan 0.000 0.456 144 V N 1.435 121.342 119.914 -0.011 0.000 2.488 144 V HA -0.042 4.066 4.120 -0.021 0.000 0.246 144 V C 2.270 178.325 176.094 -0.065 0.000 1.046 144 V CA 1.291 63.570 62.300 -0.035 0.000 1.053 144 V CB -0.549 31.253 31.823 -0.034 0.000 0.679 144 V HN 0.352 nan 8.190 nan 0.000 0.458 145 R N -0.151 120.309 120.500 -0.067 0.000 2.152 145 R HA -0.071 4.257 4.340 -0.021 0.000 0.232 145 R C 2.195 178.463 176.300 -0.053 0.000 1.117 145 R CA 1.323 57.390 56.100 -0.054 0.000 0.981 145 R CB -0.428 29.846 30.300 -0.043 0.000 0.870 145 R HN 0.440 nan 8.270 nan 0.000 0.451 146 I N 0.403 120.915 120.570 -0.096 0.000 2.163 146 I HA -0.309 3.848 4.170 -0.021 0.000 0.243 146 I C 2.070 178.158 176.117 -0.050 0.000 1.085 146 I CA 1.889 63.135 61.300 -0.090 0.000 1.347 146 I CB -0.126 37.798 38.000 -0.126 0.000 1.044 146 I HN 0.243 nan 8.210 nan 0.000 0.408 147 S N -1.210 114.457 115.700 -0.054 0.000 2.520 147 S HA 0.077 4.535 4.470 -0.021 0.000 0.219 147 S C 1.618 176.176 174.600 -0.070 0.000 1.028 147 S CA -0.267 57.895 58.200 -0.063 0.000 0.921 147 S CB 0.009 63.154 63.200 -0.091 0.000 0.844 147 S HN 0.231 nan 8.310 nan 0.000 0.495 148 M N 3.472 123.036 119.600 -0.060 0.000 2.086 148 M HA 0.182 4.649 4.480 -0.021 0.000 0.261 148 M C 2.108 178.403 176.300 -0.009 0.000 1.067 148 M CA 1.946 57.206 55.300 -0.067 0.000 1.116 148 M CB -0.923 31.616 32.600 -0.102 0.000 1.348 148 M HN 0.404 nan 8.290 nan 0.000 0.407 149 A N -0.389 122.488 122.820 0.096 0.000 1.930 149 A HA 0.138 4.446 4.320 -0.021 0.000 0.217 149 A C 2.343 179.915 177.584 -0.020 0.000 1.175 149 A CA 1.732 53.832 52.037 0.105 0.000 0.627 149 A CB -1.333 17.779 19.000 0.187 0.000 0.815 149 A HN 0.658 nan 8.150 nan 0.000 0.443 150 A N -0.480 122.357 122.820 0.029 0.000 1.930 150 A HA 0.013 4.321 4.320 -0.021 0.000 0.217 150 A C 2.085 179.654 177.584 -0.026 0.000 1.175 150 A CA 1.632 53.734 52.037 0.109 0.000 0.627 150 A CB -0.523 18.524 19.000 0.078 0.000 0.815 150 A HN 0.634 nan 8.150 nan 0.000 0.443 151 L N 0.325 121.464 121.223 -0.141 0.000 2.017 151 L HA -0.138 4.190 4.340 -0.021 0.000 0.208 151 L C 2.136 178.780 176.870 -0.377 0.000 1.073 151 L CA 2.436 57.131 54.840 -0.241 0.000 0.745 151 L CB -0.826 41.081 42.059 -0.253 0.000 0.894 151 L HN 0.530 nan 8.230 nan 0.000 0.432 152 E N -0.265 119.651 120.200 -0.473 0.000 2.085 152 E HA -0.243 4.095 4.350 -0.021 0.000 0.194 152 E C 2.164 178.236 176.600 -0.879 0.000 0.994 152 E CA 1.254 57.211 56.400 -0.739 0.000 0.801 152 E CB -0.386 28.739 29.700 -0.959 0.000 0.743 152 E HN 0.659 nan 8.360 nan 0.000 0.453 153 A N 1.539 123.875 122.820 -0.807 0.000 1.902 153 A HA -0.124 4.184 4.320 -0.021 0.000 0.217 153 A C 2.417 179.730 177.584 -0.452 0.000 1.181 153 A CA 1.690 53.447 52.037 -0.468 0.000 0.623 153 A CB -0.668 18.135 19.000 -0.328 0.000 0.818 153 A HN 0.297 nan 8.150 nan 0.000 0.443 154 A N -0.002 122.582 122.820 -0.393 0.000 1.902 154 A HA -0.105 4.203 4.320 -0.021 0.000 0.217 154 A C 2.105 179.515 177.584 -0.290 0.000 1.181 154 A CA 1.536 53.390 52.037 -0.306 0.000 0.623 154 A CB -0.636 18.245 19.000 -0.198 0.000 0.818 154 A HN 0.511 nan 8.150 nan 0.000 0.443 155 I N -0.165 120.203 120.570 -0.337 0.000 2.127 155 I HA -0.337 3.821 4.170 -0.021 0.000 0.241 155 I C 3.017 179.013 176.117 -0.201 0.000 1.075 155 I CA 1.249 62.356 61.300 -0.321 0.000 1.334 155 I CB -0.443 37.264 38.000 -0.488 0.000 1.040 155 I HN 0.363 nan 8.210 nan 0.000 0.405 156 A N 0.949 123.683 122.820 -0.144 0.000 1.917 156 A HA -0.203 4.105 4.320 -0.021 0.000 0.219 156 A C 2.297 179.824 177.584 -0.094 0.000 1.182 156 A CA 1.695 53.702 52.037 -0.049 0.000 0.633 156 A CB -1.014 18.011 19.000 0.041 0.000 0.819 156 A HN 0.432 nan 8.150 nan 0.000 0.448 157 L N -0.862 120.260 121.223 -0.168 0.000 2.141 157 L HA -0.143 4.184 4.340 -0.021 0.000 0.209 157 L C 2.694 179.475 176.870 -0.148 0.000 1.094 157 L CA 1.634 56.373 54.840 -0.170 0.000 0.763 157 L CB -0.920 40.996 42.059 -0.239 0.000 0.908 157 L HN 0.350 nan 8.230 nan 0.000 0.437 158 T N -0.624 113.830 114.554 -0.166 0.000 2.821 158 T HA -0.109 4.228 4.350 -0.021 0.000 0.267 158 T C 2.025 176.647 174.700 -0.129 0.000 1.046 158 T CA 1.116 63.119 62.100 -0.163 0.000 1.139 158 T CB -0.125 68.620 68.868 -0.205 0.000 0.871 158 T HN 0.068 nan 8.240 nan 0.000 0.454 159 V N 1.570 121.408 119.914 -0.126 0.000 2.358 159 V HA -0.136 3.971 4.120 -0.021 0.000 0.246 159 V C 2.447 178.582 176.094 0.068 0.000 1.047 159 V CA 1.554 63.818 62.300 -0.061 0.000 1.035 159 V CB -0.576 31.252 31.823 0.010 0.000 0.658 159 V HN 0.530 nan 8.190 nan 0.000 0.452 160 E N -0.084 120.129 120.200 0.022 0.000 2.106 160 E HA -0.212 4.125 4.350 -0.021 0.000 0.192 160 E C 2.107 178.723 176.600 0.026 0.000 0.984 160 E CA 1.134 57.552 56.400 0.031 0.000 0.806 160 E CB -0.189 29.503 29.700 -0.012 0.000 0.750 160 E HN 0.408 nan 8.360 nan 0.000 0.458 161 L N 0.406 121.608 121.223 -0.036 0.000 2.141 161 L HA -0.101 4.226 4.340 -0.021 0.000 0.209 161 L C 1.953 178.812 176.870 -0.019 0.000 1.094 161 L CA 1.295 56.057 54.840 -0.128 0.000 0.763 161 L CB -0.432 41.470 42.059 -0.262 0.000 0.908 161 L HN 0.054 nan 8.230 nan 0.000 0.437 162 F N 0.580 120.495 119.950 -0.059 0.000 2.120 162 F HA -0.283 4.232 4.527 -0.021 0.000 0.300 162 F C 1.938 177.795 175.800 0.094 0.000 1.095 162 F CA 2.163 60.181 58.000 0.030 0.000 1.249 162 F CB -0.129 38.893 39.000 0.037 0.000 0.995 162 F HN 0.238 nan 8.300 nan 0.000 0.480 163 D N -0.159 120.402 120.400 0.267 0.000 2.340 163 D HA 0.068 4.696 4.640 -0.021 0.000 0.220 163 D C 0.099 176.459 176.300 0.101 0.000 1.039 163 D CA 0.344 54.453 54.000 0.181 0.000 0.866 163 D CB 0.110 41.028 40.800 0.198 0.000 0.913 163 D HN -0.007 nan 8.370 nan 0.000 0.523 164 V N 1.286 121.255 119.914 0.092 0.000 2.432 164 V HA 0.083 4.190 4.120 -0.021 0.000 0.271 164 V C 0.714 176.941 176.094 0.221 0.000 1.046 164 V CA -0.612 61.756 62.300 0.114 0.000 0.945 164 V CB 1.482 33.338 31.823 0.055 0.000 0.992 164 V HN -0.022 nan 8.190 nan 0.000 0.471 165 S N 3.655 119.444 115.700 0.148 0.000 2.562 165 S HA 0.139 4.596 4.470 -0.021 0.000 0.281 165 S C 0.960 175.636 174.600 0.126 0.000 1.333 165 S CA -0.534 57.727 58.200 0.101 0.000 1.052 165 S CB 0.579 63.798 63.200 0.032 0.000 0.884 165 S HN 0.650 nan 8.310 nan 0.000 0.506 166 L N 5.692 126.863 121.223 -0.087 0.000 2.191 166 L HA 0.048 4.376 4.340 -0.021 0.000 0.212 166 L C 2.437 179.223 176.870 -0.140 0.000 1.103 166 L CA 1.611 56.213 54.840 -0.397 0.000 0.769 166 L CB -0.283 41.438 42.059 -0.563 0.000 0.908 166 L HN 0.704 nan 8.230 nan 0.000 0.438 167 R N -1.293 119.168 120.500 -0.065 0.000 2.237 167 R HA 0.007 4.335 4.340 -0.021 0.000 0.219 167 R C 1.041 177.292 176.300 -0.082 0.000 1.080 167 R CA 0.526 56.610 56.100 -0.027 0.000 0.995 167 R CB -0.381 29.902 30.300 -0.028 0.000 0.875 167 R HN 0.317 nan 8.270 nan 0.000 0.462 168 S N 1.169 116.837 115.700 -0.054 0.000 2.537 168 S HA 0.175 4.633 4.470 -0.021 0.000 0.275 168 S C -1.560 173.009 174.600 -0.051 0.000 1.272 168 S CA -1.882 56.257 58.200 -0.102 0.000 1.050 168 S CB 1.248 64.448 63.200 0.000 0.000 0.961 168 S HN -0.045 nan 8.310 nan 0.000 0.496 169 P HA -0.073 nan 4.420 nan 0.000 0.225 169 P C 0.869 178.233 177.300 0.106 0.000 1.148 169 P CA 0.849 63.997 63.100 0.081 0.000 0.779 169 P CB 0.114 31.855 31.700 0.068 0.000 0.780 170 E N -1.024 119.216 120.200 0.066 0.000 2.160 170 E HA -0.191 4.147 4.350 -0.021 0.000 0.195 170 E C 1.776 178.430 176.600 0.089 0.000 0.991 170 E CA 0.817 57.255 56.400 0.063 0.000 0.810 170 E CB -0.536 29.187 29.700 0.037 0.000 0.742 170 E HN 0.250 nan 8.360 nan 0.000 0.466 171 F N 1.161 121.120 119.950 0.016 0.000 2.069 171 F HA -0.255 4.260 4.527 -0.020 0.000 0.298 171 F C 2.346 178.167 175.800 0.035 0.000 1.113 171 F CA 1.665 59.679 58.000 0.023 0.000 1.214 171 F CB -0.206 38.808 39.000 0.023 0.000 0.978 171 F HN -0.033 nan 8.300 nan 0.000 0.474 172 A N -0.239 122.782 122.820 0.333 0.000 1.902 172 A HA -0.250 4.058 4.320 -0.021 0.000 0.217 172 A C 2.052 179.700 177.584 0.106 0.000 1.181 172 A CA 1.887 54.057 52.037 0.222 0.000 0.623 172 A CB -0.926 18.186 19.000 0.188 0.000 0.818 172 A HN 0.599 nan 8.150 nan 0.000 0.443 173 Q N -0.722 119.129 119.800 0.084 0.000 2.061 173 Q HA -0.174 4.153 4.340 -0.021 0.000 0.204 173 Q C 2.375 178.383 176.000 0.012 0.000 0.984 173 Q CA 1.521 57.353 55.803 0.047 0.000 0.846 173 Q CB -0.232 28.534 28.738 0.046 0.000 0.902 173 Q HN 0.514 nan 8.270 nan 0.000 0.421 174 R N 0.172 120.653 120.500 -0.032 0.000 2.096 174 R HA -0.044 4.283 4.340 -0.021 0.000 0.235 174 R C 2.349 178.582 176.300 -0.112 0.000 1.127 174 R CA 1.237 57.283 56.100 -0.090 0.000 0.968 174 R CB -0.530 29.668 30.300 -0.169 0.000 0.861 174 R HN 0.170 nan 8.270 nan 0.000 0.440 175 S N 1.292 116.914 115.700 -0.130 0.000 2.368 175 S HA -0.109 4.348 4.470 -0.021 0.000 0.224 175 S C 1.373 175.963 174.600 -0.016 0.000 1.029 175 S CA 1.262 59.406 58.200 -0.093 0.000 0.988 175 S CB -0.180 63.010 63.200 -0.017 0.000 0.838 175 S HN 0.266 nan 8.310 nan 0.000 0.462 176 D N 0.931 121.341 120.400 0.017 0.000 2.178 176 D HA -0.100 4.527 4.640 -0.021 0.000 0.201 176 D C 1.951 178.274 176.300 0.040 0.000 0.980 176 D CA 0.815 54.835 54.000 0.033 0.000 0.842 176 D CB -0.208 40.617 40.800 0.041 0.000 0.948 176 D HN 0.549 nan 8.370 nan 0.000 0.472 177 E N 0.028 120.256 120.200 0.046 0.000 2.112 177 E HA -0.124 4.213 4.350 -0.021 0.000 0.190 177 E C 2.102 178.803 176.600 0.169 0.000 0.979 177 E CA 0.169 56.634 56.400 0.108 0.000 0.814 177 E CB 0.037 29.793 29.700 0.093 0.000 0.762 177 E HN 0.075 nan 8.360 nan 0.000 0.460 178 L N 1.734 122.986 121.223 0.048 0.000 2.093 178 L HA -0.138 4.189 4.340 -0.021 0.000 0.208 178 L C 2.237 179.132 176.870 0.041 0.000 1.085 178 L CA 1.780 56.627 54.840 0.011 0.000 0.755 178 L CB -0.433 41.573 42.059 -0.089 0.000 0.904 178 L HN 0.133 nan 8.230 nan 0.000 0.435 179 E N 0.138 120.351 120.200 0.023 0.000 2.058 179 E HA -0.253 4.084 4.350 -0.021 0.000 0.194 179 E C 2.029 178.643 176.600 0.023 0.000 0.997 179 E CA 1.514 57.921 56.400 0.012 0.000 0.801 179 E CB -0.129 29.579 29.700 0.013 0.000 0.746 179 E HN 0.608 nan 8.360 nan 0.000 0.450 180 A N -0.250 122.591 122.820 0.035 0.000 1.972 180 A HA -0.164 4.144 4.320 -0.021 0.000 0.219 180 A C 1.996 179.516 177.584 -0.108 0.000 1.169 180 A CA 1.194 53.209 52.037 -0.038 0.000 0.635 180 A CB -0.762 18.198 19.000 -0.067 0.000 0.810 180 A HN 0.350 nan 8.150 nan 0.000 0.446 181 Y N -0.358 119.910 120.300 -0.053 0.000 2.220 181 Y HA -0.009 4.528 4.550 -0.022 0.000 0.291 181 Y C 2.107 177.953 175.900 -0.090 0.000 1.129 181 Y CA 1.272 59.331 58.100 -0.069 0.000 1.161 181 Y CB -0.198 38.211 38.460 -0.084 0.000 0.997 181 Y HN 0.167 nan 8.280 nan 0.000 0.522 182 L N -0.255 120.996 121.223 0.046 0.000 2.291 182 L HA -0.184 4.143 4.340 -0.021 0.000 0.214 182 L C 2.373 179.220 176.870 -0.039 0.000 1.120 182 L CA 0.812 55.630 54.840 -0.037 0.000 0.799 182 L CB -0.368 41.655 42.059 -0.060 0.000 0.925 182 L HN 0.193 nan 8.230 nan 0.000 0.446 183 Q N 0.682 120.470 119.800 -0.021 0.000 2.248 183 Q HA -0.230 4.098 4.340 -0.021 0.000 0.208 183 Q C 1.994 177.987 176.000 -0.012 0.000 0.984 183 Q CA 1.550 57.346 55.803 -0.011 0.000 0.875 183 Q CB -0.014 28.712 28.738 -0.020 0.000 0.910 183 Q HN 0.153 nan 8.270 nan 0.000 0.433 184 K N -0.480 119.898 120.400 -0.036 0.000 2.211 184 K HA -0.095 4.212 4.320 -0.021 0.000 0.204 184 K C 1.747 178.330 176.600 -0.028 0.000 1.047 184 K CA 1.046 57.313 56.287 -0.033 0.000 0.935 184 K CB -0.201 32.270 32.500 -0.049 0.000 0.728 184 K HN 0.377 nan 8.250 nan 0.000 0.452 185 M N 0.291 119.849 119.600 -0.070 0.000 2.213 185 M HA -0.103 4.364 4.480 -0.021 0.000 0.263 185 M C 2.229 178.606 176.300 0.128 0.000 1.062 185 M CA 1.075 56.303 55.300 -0.120 0.000 1.105 185 M CB -0.838 31.515 32.600 -0.410 0.000 1.385 185 M HN -0.157 nan 8.290 nan 0.000 0.417 186 V N -0.354 119.640 119.914 0.134 0.000 2.379 186 V HA -0.193 3.915 4.120 -0.021 0.000 0.245 186 V C 2.307 178.488 176.094 0.145 0.000 1.044 186 V CA 1.528 63.931 62.300 0.173 0.000 1.036 186 V CB -0.790 31.099 31.823 0.109 0.000 0.664 186 V HN 0.473 nan 8.190 nan 0.000 0.453 187 E N 0.412 120.675 120.200 0.104 0.000 2.118 187 E HA -0.214 4.123 4.350 -0.021 0.000 0.195 187 E C 2.389 179.090 176.600 0.168 0.000 0.992 187 E CA 1.567 58.036 56.400 0.115 0.000 0.804 187 E CB -0.055 29.687 29.700 0.070 0.000 0.741 187 E HN 0.581 nan 8.360 nan 0.000 0.458 188 S N 0.398 116.186 115.700 0.146 0.000 2.370 188 S HA -0.154 4.304 4.470 -0.021 0.000 0.226 188 S C 1.860 176.623 174.600 0.272 0.000 1.033 188 S CA 0.908 59.215 58.200 0.177 0.000 1.011 188 S CB -0.088 63.187 63.200 0.125 0.000 0.852 188 S HN 0.277 nan 8.310 nan 0.000 0.457 189 I N 1.166 121.899 120.570 0.273 0.000 2.286 189 I HA -0.056 4.101 4.170 -0.021 0.000 0.245 189 I C 2.317 178.564 176.117 0.216 0.000 1.104 189 I CA 0.825 62.274 61.300 0.249 0.000 1.397 189 I CB -1.612 36.508 38.000 0.200 0.000 1.072 189 I HN 0.130 nan 8.210 nan 0.000 0.417 190 V N 0.418 120.443 119.914 0.186 0.000 2.332 190 V HA -0.335 3.772 4.120 -0.021 0.000 0.248 190 V C 2.452 178.664 176.094 0.197 0.000 1.055 190 V CA 1.966 64.358 62.300 0.154 0.000 1.038 190 V CB -0.976 30.917 31.823 0.117 0.000 0.651 190 V HN 0.357 nan 8.190 nan 0.000 0.450 191 Y N 1.048 121.445 120.300 0.162 0.000 2.181 191 Y HA -0.192 4.342 4.550 -0.026 0.000 0.288 191 Y C 2.396 178.452 175.900 0.260 0.000 1.146 191 Y CA 1.678 59.933 58.100 0.258 0.000 1.164 191 Y CB -0.408 38.200 38.460 0.247 0.000 0.982 191 Y HN 0.159 nan 8.280 nan 0.000 0.515 192 A N -0.697 122.349 122.820 0.378 0.000 1.877 192 A HA -0.259 4.049 4.320 -0.021 0.000 0.216 192 A C 2.090 179.741 177.584 0.112 0.000 1.186 192 A CA 1.719 53.910 52.037 0.256 0.000 0.620 192 A CB -1.564 17.582 19.000 0.242 0.000 0.822 192 A HN 0.681 nan 8.150 nan 0.000 0.443 193 Y N 0.021 120.318 120.300 -0.005 0.000 2.333 193 Y HA -0.143 4.394 4.550 -0.021 0.000 0.290 193 Y C 2.543 178.350 175.900 -0.156 0.000 1.144 193 Y CA 1.939 60.000 58.100 -0.065 0.000 1.228 193 Y CB -0.144 38.283 38.460 -0.055 0.000 0.985 193 Y HN 0.327 nan 8.280 nan 0.000 0.542 194 R N -1.459 118.932 120.500 -0.182 0.000 2.080 194 R HA -0.074 4.254 4.340 -0.021 0.000 0.222 194 R C 1.228 177.098 176.300 -0.717 0.000 1.107 194 R CA 1.606 57.389 56.100 -0.529 0.000 0.980 194 R CB -0.260 29.561 30.300 -0.799 0.000 0.879 194 R HN 0.312 nan 8.270 nan 0.000 0.439 195 F N -0.123 119.591 119.950 -0.393 0.000 2.678 195 F HA 0.324 4.851 4.527 0.000 0.000 0.291 195 F C 0.490 176.133 175.800 -0.263 0.000 1.123 195 F CA -0.176 57.504 58.000 -0.535 0.000 1.395 195 F CB 0.525 38.865 39.000 -1.101 0.000 1.121 195 F HN -0.162 nan 8.300 nan 0.000 0.592 196 I N 0.031 120.619 120.570 0.029 0.000 2.321 196 I HA 0.143 4.300 4.170 -0.021 0.000 0.291 196 I C 0.499 176.637 176.117 0.036 0.000 0.998 196 I CA -0.649 60.724 61.300 0.122 0.000 1.227 196 I CB 1.312 39.412 38.000 0.166 0.000 1.368 196 I HN -0.186 nan 8.210 nan 0.000 0.466 197 S N 8.770 124.520 115.700 0.083 0.000 2.481 197 S HA 0.188 4.645 4.470 -0.021 0.000 0.282 197 S C -1.076 173.581 174.600 0.095 0.000 1.243 197 S CA -1.242 56.986 58.200 0.048 0.000 1.078 197 S CB 0.661 63.903 63.200 0.069 0.000 0.916 197 S HN 0.426 nan 8.310 nan 0.000 0.495 198 P HA -0.198 nan 4.420 nan 0.000 0.216 198 P C 1.458 178.856 177.300 0.163 0.000 1.150 198 P CA 0.959 64.117 63.100 0.095 0.000 0.837 198 P CB 0.035 31.741 31.700 0.010 0.000 0.786 199 Q N 0.429 120.286 119.800 0.093 0.000 2.079 199 Q HA -0.087 4.240 4.340 -0.021 0.000 0.200 199 Q C 2.049 178.125 176.000 0.128 0.000 0.974 199 Q CA 1.523 57.382 55.803 0.092 0.000 0.840 199 Q CB -0.711 28.051 28.738 0.040 0.000 0.898 199 Q HN 0.076 nan 8.270 nan 0.000 0.430 200 V N 1.088 121.079 119.914 0.127 0.000 2.453 200 V HA -0.200 3.908 4.120 -0.021 0.000 0.247 200 V C 2.180 178.359 176.094 0.141 0.000 1.048 200 V CA 1.650 64.021 62.300 0.118 0.000 1.049 200 V CB -0.911 30.981 31.823 0.116 0.000 0.672 200 V HN 0.313 nan 8.190 nan 0.000 0.457 201 F N 0.405 120.409 119.950 0.091 0.000 2.046 201 F HA -0.280 4.232 4.527 -0.025 0.000 0.297 201 F C 2.356 178.197 175.800 0.068 0.000 1.123 201 F CA 2.240 60.305 58.000 0.108 0.000 1.199 201 F CB -0.627 38.454 39.000 0.134 0.000 0.972 201 F HN 0.206 nan 8.300 nan 0.000 0.474 202 Y N 1.018 121.311 120.300 -0.011 0.000 2.181 202 Y HA -0.241 4.296 4.550 -0.021 0.000 0.288 202 Y C 2.126 177.889 175.900 -0.227 0.000 1.146 202 Y CA 2.212 60.191 58.100 -0.202 0.000 1.164 202 Y CB -0.477 37.891 38.460 -0.152 0.000 0.982 202 Y HN 0.119 nan 8.280 nan 0.000 0.515 203 D N -0.852 119.558 120.400 0.016 0.000 2.213 203 D HA -0.076 4.551 4.640 -0.021 0.000 0.205 203 D C 1.759 177.991 176.300 -0.113 0.000 0.961 203 D CA 1.153 55.131 54.000 -0.036 0.000 0.853 203 D CB 0.062 40.895 40.800 0.054 0.000 0.967 203 D HN 0.433 nan 8.370 nan 0.000 0.496 204 E N -0.516 119.631 120.200 -0.089 0.000 2.399 204 E HA 0.184 4.522 4.350 -0.021 0.000 0.205 204 E C 2.128 178.707 176.600 -0.035 0.000 0.906 204 E CA 0.087 56.470 56.400 -0.028 0.000 0.998 204 E CB 0.766 30.484 29.700 0.029 0.000 1.002 204 E HN 0.257 nan 8.360 nan 0.000 0.501 205 L N 0.051 121.147 121.223 -0.211 0.000 2.347 205 L HA 0.241 4.568 4.340 -0.021 0.000 0.196 205 L C 2.675 179.093 176.870 -0.753 0.000 1.072 205 L CA 0.108 54.754 54.840 -0.323 0.000 0.817 205 L CB -0.302 41.669 42.059 -0.148 0.000 1.029 205 L HN -0.041 nan 8.230 nan 0.000 0.478 206 R N 1.050 121.003 120.500 -0.911 0.000 2.103 206 R HA -0.172 4.155 4.340 -0.021 0.000 0.242 206 R C -0.578 175.332 176.300 -0.650 0.000 1.142 206 R CA 1.776 57.392 56.100 -0.807 0.000 0.960 206 R CB -1.112 28.698 30.300 -0.816 0.000 0.858 206 R HN 0.209 nan 8.270 nan 0.000 0.439 207 P HA -0.137 nan 4.420 nan 0.000 0.222 207 P C 0.311 177.184 177.300 -0.712 0.000 1.142 207 P CA 1.230 63.979 63.100 -0.585 0.000 0.788 207 P CB -0.079 31.271 31.700 -0.583 0.000 0.767 208 F N -3.415 116.031 119.950 -0.839 0.000 2.797 208 F HA 0.055 4.575 4.527 -0.011 0.000 0.302 208 F C 0.871 176.197 175.800 -0.789 0.000 1.130 208 F CA 0.450 57.893 58.000 -0.929 0.000 1.387 208 F CB -0.284 37.958 39.000 -1.264 0.000 1.107 208 F HN -0.063 nan 8.300 nan 0.000 0.577 209 Y N -0.310 119.869 120.300 -0.202 0.000 2.720 209 Y HA 0.257 4.792 4.550 -0.024 0.000 0.277 209 Y C 0.623 176.478 175.900 -0.075 0.000 1.144 209 Y CA -1.289 56.736 58.100 -0.125 0.000 1.221 209 Y CB -1.063 37.361 38.460 -0.060 0.000 1.163 209 Y HN -0.149 nan 8.280 nan 0.000 0.537 210 E N 1.614 121.804 120.200 -0.017 0.000 2.374 210 E HA 0.199 4.536 4.350 -0.021 0.000 0.260 210 E C -2.293 174.327 176.600 0.034 0.000 1.101 210 E CA -1.814 54.578 56.400 -0.013 0.000 0.907 210 E CB 0.346 29.995 29.700 -0.085 0.000 1.014 210 E HN 0.094 nan 8.360 nan 0.000 0.427 211 P HA 0.148 nan 4.420 nan 0.000 0.271 211 P C -0.367 176.976 177.300 0.072 0.000 1.233 211 P CA 0.128 63.268 63.100 0.068 0.000 0.789 211 P CB 0.361 32.086 31.700 0.043 0.000 0.951 212 I N -2.816 117.825 120.570 0.119 0.000 2.865 212 I HA 0.593 4.750 4.170 -0.021 0.000 0.302 212 I C -0.691 175.512 176.117 0.143 0.000 1.140 212 I CA -1.469 59.902 61.300 0.118 0.000 1.021 212 I CB 2.701 40.779 38.000 0.130 0.000 1.233 212 I HN 0.038 nan 8.210 nan 0.000 0.427 213 R N 3.488 124.053 120.500 0.108 0.000 2.221 213 R HA 0.715 5.043 4.340 -0.021 0.000 0.327 213 R C -1.316 175.071 176.300 0.145 0.000 1.033 213 R CA -0.606 55.557 56.100 0.104 0.000 0.887 213 R CB 1.750 32.083 30.300 0.055 0.000 1.057 213 R HN 0.552 nan 8.270 nan 0.000 0.455 214 V N 1.267 121.314 119.914 0.222 0.000 2.733 214 V HA 0.408 4.516 4.120 -0.021 0.000 0.306 214 V C 0.715 176.946 176.094 0.229 0.000 1.084 214 V CA -0.579 61.844 62.300 0.206 0.000 0.905 214 V CB 1.889 33.825 31.823 0.189 0.000 1.010 214 V HN 1.022 nan 8.190 nan 0.000 0.424 215 G N 2.755 111.634 108.800 0.133 0.000 2.249 215 G HA2 0.092 4.039 3.960 -0.021 0.000 0.273 215 G HA3 0.092 4.039 3.960 -0.021 0.000 0.273 215 G C 1.161 176.107 174.900 0.077 0.000 1.036 215 G CA 0.780 45.945 45.100 0.108 0.000 0.824 215 G HN 2.559 nan 8.290 nan 0.000 0.504 216 G N -1.689 107.142 108.800 0.053 0.000 2.143 216 G HA2 0.039 3.986 3.960 -0.021 0.000 0.248 216 G HA3 0.039 3.986 3.960 -0.021 0.000 0.248 216 G C 0.217 175.105 174.900 -0.020 0.000 0.991 216 G CA 1.534 46.644 45.100 0.017 0.000 0.689 216 G HN 2.142 nan 8.290 nan 0.000 0.522 217 Q N -1.603 118.169 119.800 -0.046 0.000 2.553 217 Q HA 0.759 5.086 4.340 -0.021 0.000 0.293 217 Q C -0.826 175.026 176.000 -0.246 0.000 1.038 217 Q CA -0.566 55.132 55.803 -0.175 0.000 0.777 217 Q CB 1.308 29.880 28.738 -0.277 0.000 1.487 217 Q HN 0.486 nan 8.270 nan 0.000 0.426 218 S N 0.119 115.636 115.700 -0.305 0.000 2.462 218 S HA 0.579 5.037 4.470 -0.021 0.000 0.294 218 S C -1.693 172.703 174.600 -0.340 0.000 1.144 218 S CA -0.327 57.751 58.200 -0.202 0.000 1.088 218 S CB 0.262 63.404 63.200 -0.097 0.000 1.009 218 S HN 0.439 nan 8.310 nan 0.000 0.484 219 Y N 4.108 124.464 120.300 0.094 0.000 2.331 219 Y HA 0.431 4.969 4.550 -0.020 0.000 0.334 219 Y C 0.249 176.246 175.900 0.162 0.000 0.960 219 Y CA -0.845 57.366 58.100 0.184 0.000 1.130 219 Y CB 0.973 39.540 38.460 0.178 0.000 1.164 219 Y HN 0.507 nan 8.280 nan 0.000 0.458 220 L N 2.976 124.361 121.223 0.270 0.000 2.499 220 L HA 0.235 4.563 4.340 -0.021 0.000 0.281 220 L C 1.187 178.109 176.870 0.086 0.000 1.234 220 L CA 0.113 54.988 54.840 0.059 0.000 0.839 220 L CB 0.236 42.191 42.059 -0.172 0.000 1.104 220 L HN 0.834 nan 8.230 nan 0.000 0.500 221 G N 1.478 110.329 108.800 0.084 0.000 2.547 221 G HA2 0.462 4.409 3.960 -0.021 0.000 0.291 221 G HA3 0.462 4.409 3.960 -0.021 0.000 0.291 221 G C -2.576 172.355 174.900 0.051 0.000 1.211 221 G CA -1.180 43.988 45.100 0.112 0.000 0.950 221 G HN 0.386 nan 8.290 nan 0.000 0.504 222 P HA 0.352 nan 4.420 nan 0.000 0.266 222 P C 0.181 177.343 177.300 -0.230 0.000 1.195 222 P CA 0.305 63.360 63.100 -0.074 0.000 0.768 222 P CB 1.159 32.825 31.700 -0.057 0.000 0.838 223 G N 0.502 109.210 108.800 -0.154 0.000 2.702 223 G HA2 0.434 4.382 3.960 -0.021 0.000 0.296 223 G HA3 0.434 4.382 3.960 -0.021 0.000 0.296 223 G C 0.346 175.199 174.900 -0.078 0.000 1.463 223 G CA -0.077 44.946 45.100 -0.128 0.000 0.890 223 G HN 0.360 nan 8.290 nan 0.000 0.534 224 A N 0.852 123.651 122.820 -0.034 0.000 2.121 224 A HA 0.127 4.435 4.320 -0.021 0.000 0.218 224 A C 2.462 180.025 177.584 -0.036 0.000 1.154 224 A CA 1.891 53.917 52.037 -0.019 0.000 0.679 224 A CB -0.325 18.695 19.000 0.034 0.000 0.795 224 A HN 1.521 nan 8.150 nan 0.000 0.458 225 V N 0.398 120.270 119.914 -0.070 0.000 2.527 225 V HA -0.291 3.817 4.120 -0.021 0.000 0.255 225 V C 1.952 177.872 176.094 -0.289 0.000 1.081 225 V CA 2.652 64.827 62.300 -0.208 0.000 1.092 225 V CB -0.541 31.054 31.823 -0.380 0.000 0.673 225 V HN 0.745 nan 8.190 nan 0.000 0.470 226 E N -0.725 119.384 120.200 -0.152 0.000 2.481 226 E HA 0.068 4.405 4.350 -0.021 0.000 0.195 226 E C 0.797 177.451 176.600 0.090 0.000 1.047 226 E CA -0.248 56.163 56.400 0.017 0.000 0.867 226 E CB -0.010 29.724 29.700 0.057 0.000 0.858 226 E HN 0.584 nan 8.360 nan 0.000 0.513 227 M N 2.395 122.002 119.600 0.012 0.000 2.260 227 M HA 0.004 4.471 4.480 -0.021 0.000 0.348 227 M C -1.807 174.481 176.300 -0.020 0.000 1.342 227 M CA -1.012 54.265 55.300 -0.039 0.000 1.040 227 M CB 0.336 32.877 32.600 -0.099 0.000 1.810 227 M HN -0.198 nan 8.290 nan 0.000 0.453 228 P HA -0.001 nan 4.420 nan 0.000 0.258 228 P C 0.744 177.739 177.300 -0.508 0.000 1.559 228 P CA 0.163 62.989 63.100 -0.457 0.000 0.855 228 P CB -0.228 31.163 31.700 -0.515 0.000 1.594 229 L N 0.525 121.589 121.223 -0.265 0.000 2.131 229 L HA -0.145 4.182 4.340 -0.021 0.000 0.210 229 L C 2.132 178.936 176.870 -0.110 0.000 1.092 229 L CA 1.829 56.549 54.840 -0.200 0.000 0.759 229 L CB -1.309 40.662 42.059 -0.147 0.000 0.903 229 L HN 0.014 nan 8.230 nan 0.000 0.435 230 F N -2.798 117.119 119.950 -0.055 0.000 2.234 230 F HA -0.044 4.470 4.527 -0.022 0.000 0.299 230 F C 1.875 177.665 175.800 -0.018 0.000 1.087 230 F CA 1.222 59.223 58.000 0.001 0.000 1.340 230 F CB -1.516 37.443 39.000 -0.069 0.000 1.031 230 F HN -0.118 nan 8.300 nan 0.000 0.500 231 V N 1.531 120.959 119.914 -0.810 0.000 2.270 231 V HA -0.267 3.841 4.120 -0.021 0.000 0.245 231 V C 2.615 178.550 176.094 -0.265 0.000 1.043 231 V CA 1.855 63.877 62.300 -0.463 0.000 1.014 231 V CB -0.827 30.652 31.823 -0.573 0.000 0.645 231 V HN 0.558 nan 8.190 nan 0.000 0.447 232 L N -0.014 121.003 121.223 -0.344 0.000 2.021 232 L HA -0.288 4.040 4.340 -0.021 0.000 0.215 232 L C 2.536 179.275 176.870 -0.219 0.000 1.074 232 L CA 2.114 56.783 54.840 -0.285 0.000 0.760 232 L CB -0.272 41.613 42.059 -0.290 0.000 0.889 232 L HN 0.409 nan 8.230 nan 0.000 0.433 233 E N -1.913 118.178 120.200 -0.183 0.000 2.299 233 E HA -0.216 4.121 4.350 -0.021 0.000 0.193 233 E C 1.791 178.126 176.600 -0.442 0.000 0.998 233 E CA 0.576 56.791 56.400 -0.309 0.000 0.851 233 E CB 0.001 29.559 29.700 -0.236 0.000 0.795 233 E HN 0.576 nan 8.360 nan 0.000 0.492 234 H N 0.761 119.650 119.070 -0.302 0.000 2.265 234 H HA -0.144 4.399 4.556 -0.021 0.000 0.295 234 H C 1.935 177.105 175.328 -0.264 0.000 1.084 234 H CA 2.064 57.958 56.048 -0.257 0.000 1.261 234 H CB -0.198 29.440 29.762 -0.207 0.000 1.360 234 H HN -0.059 nan 8.280 nan 0.000 0.487 235 V N 0.307 120.042 119.914 -0.297 0.000 2.343 235 V HA -0.202 3.905 4.120 -0.021 0.000 0.247 235 V C 2.602 178.572 176.094 -0.206 0.000 1.051 235 V CA 1.608 63.620 62.300 -0.481 0.000 1.036 235 V CB -0.825 30.539 31.823 -0.765 0.000 0.654 235 V HN 0.349 nan 8.190 nan 0.000 0.451 236 L N 0.482 121.620 121.223 -0.142 0.000 2.005 236 L HA -0.104 4.224 4.340 -0.021 0.000 0.207 236 L C 2.019 179.053 176.870 0.273 0.000 1.072 236 L CA 2.394 57.260 54.840 0.043 0.000 0.744 236 L CB -0.444 41.624 42.059 0.015 0.000 0.895 236 L HN 0.715 nan 8.230 nan 0.000 0.433 237 W N -3.859 117.529 121.300 0.147 0.000 2.396 237 W HA 0.455 5.102 4.660 -0.022 0.000 0.216 237 W C 1.133 177.753 176.519 0.169 0.000 0.949 237 W CA 0.387 57.859 57.345 0.211 0.000 1.168 237 W CB -0.346 29.331 29.460 0.362 0.000 0.829 237 W HN 0.132 nan 8.180 nan 0.000 0.663 238 G N 1.767 110.436 108.800 -0.220 0.000 3.044 238 G HA2 -0.007 3.941 3.960 -0.021 0.000 0.223 238 G HA3 -0.007 3.941 3.960 -0.021 0.000 0.223 238 G C 1.472 176.381 174.900 0.015 0.000 1.123 238 G CA 0.905 45.960 45.100 -0.076 0.000 0.765 238 G HN 0.166 nan 8.290 nan 0.000 0.546 239 S N 0.358 115.879 115.700 -0.298 0.000 2.374 239 S HA -0.189 4.269 4.470 -0.021 0.000 0.227 239 S C 1.895 176.415 174.600 -0.133 0.000 1.037 239 S CA 1.313 59.159 58.200 -0.590 0.000 1.024 239 S CB -0.265 62.519 63.200 -0.694 0.000 0.861 239 S HN 0.381 nan 8.310 nan 0.000 0.456 240 Q N 0.849 120.653 119.800 0.007 0.000 2.360 240 Q HA 0.285 4.613 4.340 -0.021 0.000 0.202 240 Q C 0.250 176.333 176.000 0.140 0.000 0.915 240 Q CA -0.236 55.613 55.803 0.077 0.000 0.943 240 Q CB 0.272 29.062 28.738 0.087 0.000 1.064 240 Q HN 0.555 nan 8.270 nan 0.000 0.511 241 S N 1.929 117.756 115.700 0.212 0.000 2.552 241 S HA -0.053 4.404 4.470 -0.021 0.000 0.289 241 S C 0.325 175.068 174.600 0.239 0.000 1.304 241 S CA -0.213 58.159 58.200 0.286 0.000 1.063 241 S CB 0.426 63.921 63.200 0.492 0.000 0.848 241 S HN 0.322 nan 8.310 nan 0.000 0.499 242 D N 2.248 122.768 120.400 0.199 0.000 2.427 242 D HA 0.101 4.729 4.640 -0.021 0.000 0.224 242 D C -0.208 176.197 176.300 0.175 0.000 1.157 242 D CA -0.288 53.809 54.000 0.161 0.000 0.828 242 D CB -0.098 40.772 40.800 0.117 0.000 0.974 242 D HN 0.364 nan 8.370 nan 0.000 0.498 243 D N 1.300 121.848 120.400 0.247 0.000 2.365 243 D HA -0.010 4.617 4.640 -0.021 0.000 0.237 243 D C 1.149 177.603 176.300 0.256 0.000 1.190 243 D CA -0.133 54.019 54.000 0.253 0.000 0.867 243 D CB 1.454 42.438 40.800 0.306 0.000 1.050 243 D HN 0.019 nan 8.370 nan 0.000 0.491 244 Q N 2.599 122.505 119.800 0.177 0.000 2.045 244 Q HA -0.193 4.134 4.340 -0.021 0.000 0.206 244 Q C 1.435 177.529 176.000 0.158 0.000 0.991 244 Q CA 2.440 58.328 55.803 0.142 0.000 0.851 244 Q CB -0.344 28.456 28.738 0.104 0.000 0.911 244 Q HN 0.484 nan 8.270 nan 0.000 0.418 245 T N -0.001 114.655 114.554 0.170 0.000 2.699 245 T HA -0.224 4.113 4.350 -0.021 0.000 0.268 245 T C 1.394 176.260 174.700 0.278 0.000 1.036 245 T CA 1.603 63.813 62.100 0.183 0.000 1.147 245 T CB -0.720 68.240 68.868 0.153 0.000 0.862 245 T HN 0.496 nan 8.240 nan 0.000 0.446 246 Y N 2.134 122.553 120.300 0.198 0.000 2.163 246 Y HA 0.005 4.543 4.550 -0.021 0.000 0.288 246 Y C 2.644 178.725 175.900 0.303 0.000 1.136 246 Y CA 1.085 59.358 58.100 0.289 0.000 1.147 246 Y CB -0.472 38.154 38.460 0.276 0.000 0.987 246 Y HN -0.032 nan 8.280 nan 0.000 0.509 247 R N 0.489 121.005 120.500 0.026 0.000 2.094 247 R HA -0.218 4.109 4.340 -0.021 0.000 0.239 247 R C 2.233 178.520 176.300 -0.021 0.000 1.137 247 R CA 2.310 58.378 56.100 -0.052 0.000 0.943 247 R CB -0.317 30.019 30.300 0.060 0.000 0.850 247 R HN 0.510 nan 8.270 nan 0.000 0.433 248 E N -0.488 119.743 120.200 0.052 0.000 2.058 248 E HA -0.246 4.091 4.350 -0.021 0.000 0.194 248 E C 1.781 178.393 176.600 0.020 0.000 0.997 248 E CA 1.554 57.974 56.400 0.034 0.000 0.801 248 E CB -0.324 29.418 29.700 0.069 0.000 0.746 248 E HN 0.336 nan 8.360 nan 0.000 0.450 249 F N 2.219 122.152 119.950 -0.028 0.000 2.065 249 F HA -0.251 4.263 4.527 -0.022 0.000 0.298 249 F C 1.895 177.620 175.800 -0.124 0.000 1.112 249 F CA 1.731 59.729 58.000 -0.004 0.000 1.212 249 F CB -0.123 38.934 39.000 0.095 0.000 0.975 249 F HN -0.197 nan 8.300 nan 0.000 0.476 250 K N 0.121 120.153 120.400 -0.614 0.000 2.057 250 K HA -0.177 4.131 4.320 -0.021 0.000 0.207 250 K C 2.010 178.232 176.600 -0.629 0.000 1.049 250 K CA 1.880 57.682 56.287 -0.808 0.000 0.931 250 K CB -0.381 31.947 32.500 -0.286 0.000 0.714 250 K HN 0.420 nan 8.250 nan 0.000 0.440 251 E N 0.062 120.038 120.200 -0.373 0.000 2.265 251 E HA -0.121 4.217 4.350 -0.021 0.000 0.196 251 E C 1.765 178.194 176.600 -0.285 0.000 0.996 251 E CA 1.073 57.293 56.400 -0.301 0.000 0.832 251 E CB 0.029 29.637 29.700 -0.154 0.000 0.756 251 E HN 0.269 nan 8.360 nan 0.000 0.491 252 T N -0.061 114.286 114.554 -0.345 0.000 2.777 252 T HA -0.122 4.216 4.350 -0.021 0.000 0.266 252 T C 1.119 175.533 174.700 -0.477 0.000 1.040 252 T CA 1.080 62.928 62.100 -0.419 0.000 1.141 252 T CB -0.154 68.396 68.868 -0.531 0.000 0.868 252 T HN 0.246 nan 8.240 nan 0.000 0.444 253 Y N 0.104 120.199 120.300 -0.343 0.000 2.478 253 Y HA 0.326 4.864 4.550 -0.021 0.000 0.261 253 Y C 1.795 177.742 175.900 0.078 0.000 1.127 253 Y CA -0.624 57.365 58.100 -0.185 0.000 1.288 253 Y CB -0.293 37.805 38.460 -0.603 0.000 1.084 253 Y HN 0.036 nan 8.280 nan 0.000 0.530 254 L N 1.610 122.842 121.223 0.016 0.000 2.034 254 L HA -0.202 4.125 4.340 -0.021 0.000 0.217 254 L C -0.749 176.162 176.870 0.069 0.000 1.077 254 L CA 2.253 57.140 54.840 0.079 0.000 0.769 254 L CB -1.546 40.374 42.059 -0.231 0.000 0.890 254 L HN 0.058 nan 8.230 nan 0.000 0.435 255 P HA -0.154 nan 4.420 nan 0.000 0.222 255 P C 0.843 178.024 177.300 -0.198 0.000 1.147 255 P CA 1.405 64.397 63.100 -0.179 0.000 0.790 255 P CB -0.142 31.341 31.700 -0.361 0.000 0.780 256 Y N -1.184 119.194 120.300 0.130 0.000 2.511 256 Y HA 0.051 4.588 4.550 -0.022 0.000 0.279 256 Y C 1.491 177.485 175.900 0.157 0.000 1.157 256 Y CA -0.332 57.862 58.100 0.157 0.000 1.300 256 Y CB -0.521 38.053 38.460 0.190 0.000 1.052 256 Y HN -0.167 nan 8.280 nan 0.000 0.529 257 V N -1.812 118.267 119.914 0.274 0.000 2.973 257 V HA 0.330 4.438 4.120 -0.021 0.000 0.314 257 V C 0.326 176.516 176.094 0.159 0.000 1.066 257 V CA -1.866 60.565 62.300 0.219 0.000 1.021 257 V CB 1.142 33.094 31.823 0.214 0.000 1.076 257 V HN 0.046 nan 8.190 nan 0.000 0.462 258 L N 2.874 124.180 121.223 0.139 0.000 2.559 258 L HA 0.101 4.428 4.340 -0.021 0.000 0.282 258 L C -1.151 175.680 176.870 -0.064 0.000 1.232 258 L CA -0.685 54.165 54.840 0.017 0.000 0.885 258 L CB 0.268 42.239 42.059 -0.147 0.000 1.131 258 L HN 0.550 nan 8.230 nan 0.000 0.498 259 P HA -0.264 nan 4.420 nan 0.000 0.217 259 P C 1.227 178.470 177.300 -0.096 0.000 1.148 259 P CA 1.748 64.820 63.100 -0.047 0.000 0.834 259 P CB 0.166 31.843 31.700 -0.039 0.000 0.783 260 A N -1.614 121.069 122.820 -0.230 0.000 1.902 260 A HA -0.219 4.089 4.320 -0.021 0.000 0.217 260 A C 1.845 179.363 177.584 -0.110 0.000 1.181 260 A CA 1.522 53.414 52.037 -0.241 0.000 0.623 260 A CB -1.742 17.009 19.000 -0.414 0.000 0.818 260 A HN 0.149 nan 8.150 nan 0.000 0.443 261 Y N -0.071 120.224 120.300 -0.008 0.000 2.395 261 Y HA 0.006 4.542 4.550 -0.023 0.000 0.293 261 Y C 2.465 178.355 175.900 -0.017 0.000 1.123 261 Y CA 0.586 58.661 58.100 -0.041 0.000 1.227 261 Y CB -0.511 37.880 38.460 -0.115 0.000 1.012 261 Y HN 0.261 nan 8.280 nan 0.000 0.552 262 R N 0.034 120.599 120.500 0.108 0.000 2.096 262 R HA -0.090 4.238 4.340 -0.021 0.000 0.235 262 R C 2.384 178.749 176.300 0.108 0.000 1.127 262 R CA 1.201 57.343 56.100 0.071 0.000 0.968 262 R CB -0.618 29.698 30.300 0.026 0.000 0.861 262 R HN 0.318 nan 8.270 nan 0.000 0.440 263 A N 0.905 123.772 122.820 0.079 0.000 1.897 263 A HA -0.046 4.261 4.320 -0.021 0.000 0.215 263 A C 2.408 180.056 177.584 0.108 0.000 1.181 263 A CA 0.879 52.956 52.037 0.067 0.000 0.620 263 A CB -0.399 18.613 19.000 0.020 0.000 0.821 263 A HN 0.076 nan 8.150 nan 0.000 0.443 264 V N -1.228 118.785 119.914 0.164 0.000 2.287 264 V HA -0.317 3.791 4.120 -0.021 0.000 0.248 264 V C 2.337 178.626 176.094 0.326 0.000 1.053 264 V CA 2.265 64.717 62.300 0.253 0.000 1.027 264 V CB -0.997 30.983 31.823 0.261 0.000 0.646 264 V HN 0.728 nan 8.190 nan 0.000 0.447 265 Y N 1.105 121.473 120.300 0.113 0.000 2.145 265 Y HA -0.238 4.299 4.550 -0.021 0.000 0.286 265 Y C 2.413 178.374 175.900 0.101 0.000 1.145 265 Y CA 1.820 59.952 58.100 0.053 0.000 1.148 265 Y CB -0.442 37.930 38.460 -0.146 0.000 0.981 265 Y HN 0.165 nan 8.280 nan 0.000 0.507 266 A N 0.692 123.679 122.820 0.278 0.000 1.908 266 A HA -0.257 4.051 4.320 -0.021 0.000 0.218 266 A C 2.356 179.955 177.584 0.025 0.000 1.181 266 A CA 1.926 54.056 52.037 0.155 0.000 0.627 266 A CB -0.868 18.196 19.000 0.107 0.000 0.818 266 A HN 0.566 nan 8.150 nan 0.000 0.445 267 R N -1.937 118.538 120.500 -0.041 0.000 2.120 267 R HA -0.092 4.235 4.340 -0.021 0.000 0.234 267 R C 1.072 177.104 176.300 -0.445 0.000 1.123 267 R CA 1.613 57.543 56.100 -0.283 0.000 0.975 267 R CB -0.210 29.826 30.300 -0.440 0.000 0.866 267 R HN 0.524 nan 8.270 nan 0.000 0.446 268 F N -0.641 119.241 119.950 -0.113 0.000 2.731 268 F HA 0.202 4.716 4.527 -0.021 0.000 0.298 268 F C 2.151 177.841 175.800 -0.184 0.000 1.106 268 F CA 0.010 57.892 58.000 -0.197 0.000 1.329 268 F CB 0.487 39.319 39.000 -0.281 0.000 1.100 268 F HN -0.079 nan 8.300 nan 0.000 0.592 269 S N 0.121 115.856 115.700 0.057 0.000 2.400 269 S HA -0.163 4.295 4.470 -0.021 0.000 0.232 269 S C 2.360 176.964 174.600 0.008 0.000 1.025 269 S CA 1.403 59.627 58.200 0.039 0.000 0.993 269 S CB -0.788 62.447 63.200 0.059 0.000 0.808 269 S HN 0.497 nan 8.310 nan 0.000 0.478 270 G N 1.041 109.839 108.800 -0.004 0.000 2.880 270 G HA2 0.085 4.033 3.960 -0.021 0.000 0.209 270 G HA3 0.085 4.033 3.960 -0.021 0.000 0.209 270 G C 0.252 175.164 174.900 0.021 0.000 1.157 270 G CA -0.145 44.957 45.100 0.003 0.000 0.779 270 G HN 0.426 nan 8.290 nan 0.000 0.539 271 E N 0.538 120.761 120.200 0.038 0.000 2.222 271 E HA 0.325 4.663 4.350 -0.021 0.000 0.267 271 E C -2.738 173.951 176.600 0.149 0.000 0.963 271 E CA -2.265 54.207 56.400 0.119 0.000 0.837 271 E CB 1.458 31.275 29.700 0.194 0.000 1.183 271 E HN -0.091 nan 8.360 nan 0.000 0.403 272 P HA 0.013 nan 4.420 nan 0.000 0.269 272 P C -0.773 176.691 177.300 0.273 0.000 1.215 272 P CA 0.116 63.320 63.100 0.173 0.000 0.780 272 P CB 0.462 32.243 31.700 0.135 0.000 0.898 273 A N 2.200 125.138 122.820 0.198 0.000 2.346 273 A HA 0.107 4.415 4.320 -0.021 0.000 0.252 273 A C 1.548 179.289 177.584 0.261 0.000 1.089 273 A CA -0.310 51.867 52.037 0.233 0.000 0.797 273 A CB -0.605 18.493 19.000 0.165 0.000 1.047 273 A HN 0.741 nan 8.150 nan 0.000 0.494 274 L N 0.827 122.224 121.223 0.290 0.000 2.013 274 L HA -0.202 4.126 4.340 -0.021 0.000 0.212 274 L C 2.294 179.250 176.870 0.143 0.000 1.073 274 L CA 2.007 56.928 54.840 0.135 0.000 0.753 274 L CB -0.221 41.957 42.059 0.199 0.000 0.890 274 L HN 0.860 nan 8.230 nan 0.000 0.432 275 I N -0.531 120.185 120.570 0.243 0.000 2.286 275 I HA -0.346 3.812 4.170 -0.021 0.000 0.248 275 I C 1.886 178.079 176.117 0.128 0.000 1.115 275 I CA 1.713 63.157 61.300 0.240 0.000 1.392 275 I CB -0.231 37.969 38.000 0.334 0.000 1.065 275 I HN 0.404 nan 8.210 nan 0.000 0.418 276 D N 0.394 120.864 120.400 0.118 0.000 2.117 276 D HA -0.202 4.425 4.640 -0.021 0.000 0.198 276 D C 2.168 178.485 176.300 0.028 0.000 0.982 276 D CA 0.802 54.846 54.000 0.073 0.000 0.828 276 D CB -0.327 40.527 40.800 0.091 0.000 0.967 276 D HN 0.318 nan 8.370 nan 0.000 0.464 277 R N 1.248 121.747 120.500 -0.003 0.000 2.073 277 R HA -0.003 4.324 4.340 -0.021 0.000 0.229 277 R C 2.046 178.312 176.300 -0.057 0.000 1.120 277 R CA 1.210 57.274 56.100 -0.061 0.000 0.967 277 R CB -0.392 29.794 30.300 -0.189 0.000 0.862 277 R HN 0.067 nan 8.270 nan 0.000 0.436 278 A N 1.328 124.131 122.820 -0.028 0.000 1.902 278 A HA -0.108 4.200 4.320 -0.021 0.000 0.217 278 A C 2.418 179.953 177.584 -0.082 0.000 1.181 278 A CA 1.239 53.236 52.037 -0.066 0.000 0.623 278 A CB -0.503 18.510 19.000 0.022 0.000 0.818 278 A HN 0.322 nan 8.150 nan 0.000 0.443 279 L N -0.844 120.360 121.223 -0.032 0.000 2.072 279 L HA -0.141 4.187 4.340 -0.021 0.000 0.205 279 L C 2.096 178.944 176.870 -0.038 0.000 1.079 279 L CA 1.289 56.107 54.840 -0.036 0.000 0.752 279 L CB -0.772 41.276 42.059 -0.018 0.000 0.906 279 L HN 0.229 nan 8.230 nan 0.000 0.436 280 D N 0.139 120.523 120.400 -0.028 0.000 2.123 280 D HA -0.238 4.390 4.640 -0.021 0.000 0.196 280 D C 2.073 178.350 176.300 -0.038 0.000 0.992 280 D CA 1.265 55.250 54.000 -0.025 0.000 0.833 280 D CB 0.026 40.816 40.800 -0.016 0.000 0.954 280 D HN 0.349 nan 8.370 nan 0.000 0.455 281 E N -0.065 120.102 120.200 -0.056 0.000 2.072 281 E HA -0.114 4.223 4.350 -0.021 0.000 0.191 281 E C 1.975 178.531 176.600 -0.072 0.000 0.985 281 E CA 0.931 57.291 56.400 -0.067 0.000 0.801 281 E CB -0.009 29.634 29.700 -0.094 0.000 0.750 281 E HN 0.197 nan 8.360 nan 0.000 0.452 282 A N 1.074 123.843 122.820 -0.085 0.000 1.933 282 A HA -0.147 4.160 4.320 -0.021 0.000 0.218 282 A C 2.137 179.689 177.584 -0.052 0.000 1.175 282 A CA 1.311 53.301 52.037 -0.079 0.000 0.628 282 A CB -0.380 18.568 19.000 -0.087 0.000 0.814 282 A HN 0.150 nan 8.150 nan 0.000 0.444 283 R N -0.934 119.540 120.500 -0.042 0.000 2.193 283 R HA 0.070 4.398 4.340 -0.021 0.000 0.213 283 R C 2.227 178.511 176.300 -0.026 0.000 1.055 283 R CA 0.849 56.931 56.100 -0.031 0.000 0.995 283 R CB -0.207 30.078 30.300 -0.025 0.000 0.893 283 R HN 0.522 nan 8.270 nan 0.000 0.459 284 A N 0.081 122.884 122.820 -0.028 0.000 1.975 284 A HA 0.003 4.311 4.320 -0.021 0.000 0.215 284 A C 2.041 179.612 177.584 -0.021 0.000 1.170 284 A CA 0.660 52.684 52.037 -0.022 0.000 0.656 284 A CB 0.191 19.179 19.000 -0.021 0.000 0.821 284 A HN 0.081 nan 8.150 nan 0.000 0.449 285 V N -1.071 118.826 119.914 -0.027 0.000 2.685 285 V HA 0.401 4.508 4.120 -0.021 0.000 0.244 285 V C 1.259 177.341 176.094 -0.020 0.000 1.054 285 V CA 1.024 63.310 62.300 -0.023 0.000 1.076 285 V CB -0.884 30.922 31.823 -0.029 0.000 0.725 285 V HN 1.144 nan 8.190 nan 0.000 0.467 286 G N 0.364 109.148 108.800 -0.026 0.000 2.617 286 G HA2 -0.109 3.838 3.960 -0.021 0.000 0.686 286 G HA3 -0.109 3.838 3.960 -0.021 0.000 0.686 286 G C 0.240 175.123 174.900 -0.028 0.000 1.214 286 G CA -0.034 45.051 45.100 -0.024 0.000 0.796 286 G HN 0.444 nan 8.290 nan 0.000 0.654 287 T N -1.513 113.024 114.554 -0.028 0.000 3.129 287 T HA 0.168 4.506 4.350 -0.021 0.000 0.251 287 T C 1.831 176.514 174.700 -0.028 0.000 1.117 287 T CA 0.994 63.075 62.100 -0.031 0.000 1.034 287 T CB 0.228 69.078 68.868 -0.030 0.000 0.968 287 T HN 0.555 nan 8.240 nan 0.000 0.526 288 R N 1.199 121.684 120.500 -0.024 0.000 2.276 288 R HA 0.130 4.458 4.340 -0.021 0.000 0.196 288 R C 0.573 176.856 176.300 -0.028 0.000 0.961 288 R CA 0.074 56.159 56.100 -0.025 0.000 1.024 288 R CB 0.044 30.332 30.300 -0.019 0.000 0.940 288 R HN 0.404 nan 8.270 nan 0.000 0.480 289 D N 0.876 121.263 120.400 -0.021 0.000 2.382 289 D HA -0.091 4.537 4.640 -0.021 0.000 0.259 289 D C 0.734 177.007 176.300 -0.044 0.000 1.224 289 D CA 0.236 54.227 54.000 -0.014 0.000 0.894 289 D CB 1.285 42.093 40.800 0.013 0.000 1.127 289 D HN 0.025 nan 8.370 nan 0.000 0.487 290 E N 3.327 123.462 120.200 -0.109 0.000 2.118 290 E HA -0.234 4.103 4.350 -0.021 0.000 0.195 290 E C 1.169 177.661 176.600 -0.179 0.000 0.992 290 E CA 1.733 58.027 56.400 -0.176 0.000 0.804 290 E CB -0.131 29.412 29.700 -0.262 0.000 0.741 290 E HN 0.679 nan 8.360 nan 0.000 0.458 291 H N -1.359 117.706 119.070 -0.008 0.000 2.423 291 H HA -0.003 4.540 4.556 -0.021 0.000 0.297 291 H C 1.994 177.298 175.328 -0.040 0.000 1.075 291 H CA 1.169 57.214 56.048 -0.006 0.000 1.342 291 H CB 0.218 29.980 29.762 0.001 0.000 1.395 291 H HN 0.025 nan 8.280 nan 0.000 0.530 292 V N 0.609 120.545 119.914 0.037 0.000 2.358 292 V HA -0.198 3.910 4.120 -0.021 0.000 0.246 292 V C 2.357 178.419 176.094 -0.053 0.000 1.047 292 V CA 1.573 63.843 62.300 -0.051 0.000 1.035 292 V CB -0.288 31.503 31.823 -0.053 0.000 0.658 292 V HN 0.368 nan 8.190 nan 0.000 0.452 293 R N -0.001 120.480 120.500 -0.033 0.000 2.073 293 R HA -0.123 4.204 4.340 -0.021 0.000 0.234 293 R C 2.426 178.725 176.300 -0.001 0.000 1.134 293 R CA 1.580 57.666 56.100 -0.024 0.000 0.952 293 R CB -0.599 29.683 30.300 -0.029 0.000 0.850 293 R HN 0.528 nan 8.270 nan 0.000 0.433 294 A N 0.485 123.311 122.820 0.010 0.000 1.930 294 A HA -0.061 4.246 4.320 -0.021 0.000 0.217 294 A C 2.332 179.974 177.584 0.096 0.000 1.175 294 A CA 1.694 53.760 52.037 0.048 0.000 0.627 294 A CB -0.941 18.090 19.000 0.052 0.000 0.815 294 A HN 0.480 nan 8.150 nan 0.000 0.443 295 G N -0.031 108.820 108.800 0.086 0.000 2.421 295 G HA2 -0.179 3.768 3.960 -0.021 0.000 0.216 295 G HA3 -0.179 3.768 3.960 -0.021 0.000 0.216 295 G C 1.555 176.530 174.900 0.126 0.000 1.171 295 G CA 1.093 46.271 45.100 0.131 0.000 0.775 295 G HN 0.429 nan 8.290 nan 0.000 0.543 296 L N 0.298 121.526 121.223 0.009 0.000 2.056 296 L HA -0.055 4.273 4.340 -0.021 0.000 0.207 296 L C 3.198 180.122 176.870 0.090 0.000 1.078 296 L CA 1.418 56.282 54.840 0.040 0.000 0.749 296 L CB -0.769 41.280 42.059 -0.016 0.000 0.901 296 L HN 0.170 nan 8.230 nan 0.000 0.433 297 T N 0.065 114.662 114.554 0.072 0.000 2.684 297 T HA -0.195 4.142 4.350 -0.021 0.000 0.267 297 T C 1.988 176.749 174.700 0.102 0.000 1.036 297 T CA 1.486 63.629 62.100 0.072 0.000 1.148 297 T CB -0.223 68.675 68.868 0.050 0.000 0.863 297 T HN 0.449 nan 8.240 nan 0.000 0.436 298 A N 0.926 123.823 122.820 0.128 0.000 1.969 298 A HA 0.058 4.366 4.320 -0.021 0.000 0.218 298 A C 2.211 179.888 177.584 0.156 0.000 1.169 298 A CA 1.013 53.129 52.037 0.132 0.000 0.635 298 A CB -0.672 18.413 19.000 0.143 0.000 0.810 298 A HN 0.403 nan 8.150 nan 0.000 0.445 299 L N 0.129 121.491 121.223 0.231 0.000 2.093 299 L HA -0.110 4.218 4.340 -0.021 0.000 0.208 299 L C 2.194 179.257 176.870 0.321 0.000 1.085 299 L CA 2.461 57.471 54.840 0.283 0.000 0.755 299 L CB -0.549 41.755 42.059 0.408 0.000 0.904 299 L HN 0.582 nan 8.230 nan 0.000 0.435 300 E N -0.518 119.835 120.200 0.255 0.000 2.118 300 E HA -0.257 4.081 4.350 -0.021 0.000 0.195 300 E C 2.224 178.946 176.600 0.203 0.000 0.992 300 E CA 1.109 57.650 56.400 0.235 0.000 0.804 300 E CB -0.001 29.770 29.700 0.119 0.000 0.741 300 E HN 0.518 nan 8.360 nan 0.000 0.458 301 R N -0.094 120.488 120.500 0.137 0.000 2.148 301 R HA -0.083 4.245 4.340 -0.021 0.000 0.227 301 R C 2.413 178.752 176.300 0.065 0.000 1.103 301 R CA 0.970 57.124 56.100 0.091 0.000 0.983 301 R CB -0.108 30.232 30.300 0.067 0.000 0.874 301 R HN 0.114 nan 8.270 nan 0.000 0.451 302 V N 0.539 120.481 119.914 0.047 0.000 2.295 302 V HA -0.232 3.875 4.120 -0.021 0.000 0.246 302 V C 1.877 177.890 176.094 -0.136 0.000 1.049 302 V CA 1.779 64.034 62.300 -0.074 0.000 1.024 302 V CB -0.499 31.227 31.823 -0.163 0.000 0.648 302 V HN 0.145 nan 8.190 nan 0.000 0.447 303 F N 0.384 120.345 119.950 0.019 0.000 2.234 303 F HA -0.103 4.412 4.527 -0.020 0.000 0.299 303 F C 2.382 178.162 175.800 -0.033 0.000 1.087 303 F CA 1.770 59.757 58.000 -0.022 0.000 1.340 303 F CB -0.377 38.587 39.000 -0.058 0.000 1.031 303 F HN 0.036 nan 8.300 nan 0.000 0.500 304 K N 0.112 120.600 120.400 0.147 0.000 2.097 304 K HA -0.133 4.174 4.320 -0.021 0.000 0.205 304 K C 2.205 178.836 176.600 0.052 0.000 1.050 304 K CA 1.096 57.434 56.287 0.085 0.000 0.938 304 K CB -0.328 32.219 32.500 0.077 0.000 0.718 304 K HN 0.189 nan 8.250 nan 0.000 0.442 305 V N 1.105 121.043 119.914 0.040 0.000 2.488 305 V HA -0.135 3.973 4.120 -0.021 0.000 0.246 305 V C 1.953 178.082 176.094 0.058 0.000 1.046 305 V CA 1.155 63.477 62.300 0.037 0.000 1.053 305 V CB -0.137 31.697 31.823 0.018 0.000 0.679 305 V HN 0.307 nan 8.190 nan 0.000 0.458 306 L N -0.519 120.728 121.223 0.040 0.000 2.042 306 L HA -0.213 4.114 4.340 -0.021 0.000 0.210 306 L C 2.398 179.338 176.870 0.117 0.000 1.076 306 L CA 1.819 56.714 54.840 0.092 0.000 0.749 306 L CB -0.501 41.592 42.059 0.057 0.000 0.893 306 L HN 0.317 nan 8.230 nan 0.000 0.432 307 L N -1.024 120.206 121.223 0.013 0.000 2.156 307 L HA -0.133 4.194 4.340 -0.021 0.000 0.208 307 L C 2.667 179.513 176.870 -0.040 0.000 1.095 307 L CA 0.909 55.691 54.840 -0.097 0.000 0.770 307 L CB -0.373 41.568 42.059 -0.197 0.000 0.914 307 L HN 0.153 nan 8.230 nan 0.000 0.439 308 R N -0.899 119.616 120.500 0.025 0.000 2.189 308 R HA -0.144 4.183 4.340 -0.021 0.000 0.223 308 R C 2.106 178.449 176.300 0.071 0.000 1.092 308 R CA 1.175 57.296 56.100 0.036 0.000 0.989 308 R CB -0.152 30.175 30.300 0.046 0.000 0.876 308 R HN 0.290 nan 8.270 nan 0.000 0.457 309 F N 0.848 120.785 119.950 -0.021 0.000 2.147 309 F HA 0.011 4.525 4.527 -0.022 0.000 0.291 309 F C 2.368 178.172 175.800 0.006 0.000 1.093 309 F CA 1.040 59.035 58.000 -0.009 0.000 1.263 309 F CB -0.147 38.837 39.000 -0.027 0.000 1.036 309 F HN -0.297 nan 8.300 nan 0.000 0.481 310 R N 0.405 120.693 120.500 -0.353 0.000 2.090 310 R HA 0.008 4.336 4.340 -0.021 0.000 0.228 310 R C 2.297 178.423 176.300 -0.291 0.000 1.110 310 R CA 1.228 57.043 56.100 -0.476 0.000 0.973 310 R CB -0.562 29.665 30.300 -0.122 0.000 0.869 310 R HN 0.408 nan 8.270 nan 0.000 0.440 311 A N 1.249 123.955 122.820 -0.191 0.000 1.873 311 A HA 0.012 4.319 4.320 -0.021 0.000 0.215 311 A C -0.498 177.012 177.584 -0.124 0.000 1.186 311 A CA 0.772 52.743 52.037 -0.110 0.000 0.616 311 A CB -1.292 17.685 19.000 -0.038 0.000 0.823 311 A HN 0.314 nan 8.150 nan 0.000 0.442 312 P HA -0.188 nan 4.420 nan 0.000 0.218 312 P C 1.493 178.689 177.300 -0.173 0.000 1.149 312 P CA 1.411 64.407 63.100 -0.174 0.000 0.817 312 P CB -0.283 31.325 31.700 -0.154 0.000 0.785 313 H N -0.180 118.693 119.070 -0.329 0.000 2.387 313 H HA -0.093 4.450 4.556 -0.022 0.000 0.299 313 H C 1.779 176.983 175.328 -0.207 0.000 1.090 313 H CA 1.050 56.899 56.048 -0.331 0.000 1.332 313 H CB -0.474 28.869 29.762 -0.697 0.000 1.386 313 H HN -0.035 nan 8.280 nan 0.000 0.516 314 L N 1.659 122.774 121.223 -0.179 0.000 2.017 314 L HA -0.126 4.202 4.340 -0.021 0.000 0.208 314 L C 2.415 179.199 176.870 -0.142 0.000 1.073 314 L CA 1.695 56.444 54.840 -0.152 0.000 0.745 314 L CB -0.560 41.454 42.059 -0.075 0.000 0.894 314 L HN 0.060 nan 8.230 nan 0.000 0.432 315 K N -0.798 119.532 120.400 -0.116 0.000 2.063 315 K HA -0.219 4.089 4.320 -0.021 0.000 0.208 315 K C 2.073 178.663 176.600 -0.016 0.000 1.048 315 K CA 1.772 58.018 56.287 -0.068 0.000 0.928 315 K CB -0.559 31.880 32.500 -0.103 0.000 0.713 315 K HN 0.287 nan 8.250 nan 0.000 0.442 316 L N 0.999 122.194 121.223 -0.045 0.000 2.012 316 L HA -0.176 4.151 4.340 -0.021 0.000 0.210 316 L C 2.212 179.055 176.870 -0.046 0.000 1.073 316 L CA 1.937 56.798 54.840 0.035 0.000 0.748 316 L CB -0.529 41.524 42.059 -0.010 0.000 0.891 316 L HN 0.123 nan 8.230 nan 0.000 0.431 317 A N -1.006 121.708 122.820 -0.176 0.000 1.898 317 A HA -0.183 4.124 4.320 -0.021 0.000 0.216 317 A C 2.184 179.837 177.584 0.114 0.000 1.181 317 A CA 1.629 53.625 52.037 -0.067 0.000 0.620 317 A CB -0.600 18.253 19.000 -0.244 0.000 0.819 317 A HN 0.600 nan 8.150 nan 0.000 0.442 318 E N -0.796 119.417 120.200 0.022 0.000 2.106 318 E HA -0.174 4.164 4.350 -0.021 0.000 0.192 318 E C 2.276 178.927 176.600 0.084 0.000 0.984 318 E CA 0.909 57.344 56.400 0.058 0.000 0.806 318 E CB -0.137 29.566 29.700 0.005 0.000 0.750 318 E HN 0.570 nan 8.360 nan 0.000 0.458 319 R N 0.590 121.133 120.500 0.072 0.000 2.081 319 R HA -0.157 4.170 4.340 -0.021 0.000 0.235 319 R C 2.207 178.533 176.300 0.044 0.000 1.131 319 R CA 1.364 57.498 56.100 0.057 0.000 0.960 319 R CB -0.147 30.200 30.300 0.079 0.000 0.856 319 R HN 0.133 nan 8.270 nan 0.000 0.436 320 A N -0.183 122.694 122.820 0.096 0.000 1.873 320 A HA -0.148 4.160 4.320 -0.021 0.000 0.215 320 A C 1.679 179.238 177.584 -0.041 0.000 1.186 320 A CA 1.061 53.158 52.037 0.099 0.000 0.616 320 A CB -0.681 18.450 19.000 0.218 0.000 0.823 320 A HN 0.466 nan 8.150 nan 0.000 0.442 321 Y N -0.236 120.068 120.300 0.007 0.000 2.632 321 Y HA 0.050 4.587 4.550 -0.021 0.000 0.301 321 Y C 2.135 177.927 175.900 -0.180 0.000 1.172 321 Y CA 1.054 59.105 58.100 -0.082 0.000 1.328 321 Y CB -0.193 38.303 38.460 0.061 0.000 1.016 321 Y HN 0.477 nan 8.280 nan 0.000 0.529 322 E N -0.312 119.867 120.200 -0.036 0.000 2.285 322 E HA -0.011 4.327 4.350 -0.021 0.000 0.194 322 E C 0.613 177.108 176.600 -0.175 0.000 0.997 322 E CA 0.188 56.542 56.400 -0.076 0.000 0.845 322 E CB 0.197 29.880 29.700 -0.030 0.000 0.782 322 E HN 0.083 nan 8.360 nan 0.000 0.491 337 P HA 0.083 nan 4.420 nan 0.000 0.261 337 P C 1.012 178.252 177.300 -0.100 0.000 1.165 337 P CA 0.631 63.655 63.100 -0.128 0.000 0.759 337 P CB 0.795 32.435 31.700 -0.100 0.000 0.772 338 S N 2.136 117.801 115.700 -0.057 0.000 2.481 338 S HA -0.121 4.337 4.470 -0.021 0.000 0.231 338 S C 1.622 176.193 174.600 -0.048 0.000 0.996 338 S CA 0.621 58.795 58.200 -0.043 0.000 0.942 338 S CB -0.527 62.662 63.200 -0.018 0.000 0.768 338 S HN 0.450 nan 8.310 nan 0.000 0.520 339 M N 1.466 121.027 119.600 -0.065 0.000 2.202 339 M HA -0.036 4.432 4.480 -0.021 0.000 0.262 339 M C 1.523 177.739 176.300 -0.139 0.000 1.063 339 M CA 1.526 56.762 55.300 -0.107 0.000 1.097 339 M CB -0.633 31.860 32.600 -0.177 0.000 1.382 339 M HN 0.362 nan 8.290 nan 0.000 0.413 340 L N -0.952 120.197 121.223 -0.123 0.000 1.989 340 L HA -0.172 4.155 4.340 -0.021 0.000 0.211 340 L C 2.502 179.340 176.870 -0.053 0.000 1.071 340 L CA 1.546 56.334 54.840 -0.087 0.000 0.749 340 L CB -1.706 40.317 42.059 -0.060 0.000 0.890 340 L HN 0.535 nan 8.230 nan 0.000 0.431 341 G N -0.626 108.149 108.800 -0.041 0.000 2.418 341 G HA2 -0.248 3.700 3.960 -0.021 0.000 0.217 341 G HA3 -0.248 3.700 3.960 -0.021 0.000 0.217 341 G C 1.426 176.324 174.900 -0.003 0.000 1.158 341 G CA 0.729 45.819 45.100 -0.016 0.000 0.771 341 G HN 0.416 nan 8.290 nan 0.000 0.545 342 E N -0.516 119.678 120.200 -0.010 0.000 2.072 342 E HA -0.058 4.280 4.350 -0.021 0.000 0.191 342 E C 2.351 178.955 176.600 0.007 0.000 0.985 342 E CA 0.547 56.952 56.400 0.008 0.000 0.801 342 E CB -0.152 29.561 29.700 0.021 0.000 0.750 342 E HN 0.307 nan 8.360 nan 0.000 0.452 343 L N 0.830 122.048 121.223 -0.008 0.000 2.056 343 L HA -0.116 4.211 4.340 -0.021 0.000 0.207 343 L C 2.108 178.980 176.870 0.004 0.000 1.078 343 L CA 1.252 56.106 54.840 0.023 0.000 0.749 343 L CB -0.561 41.509 42.059 0.018 0.000 0.901 343 L HN 0.160 nan 8.230 nan 0.000 0.433 344 L N -0.840 120.371 121.223 -0.020 0.000 2.042 344 L HA -0.219 4.108 4.340 -0.021 0.000 0.210 344 L C 2.323 179.182 176.870 -0.018 0.000 1.076 344 L CA 2.508 57.310 54.840 -0.064 0.000 0.749 344 L CB -1.209 40.836 42.059 -0.023 0.000 0.893 344 L HN 0.353 nan 8.230 nan 0.000 0.432 345 T N -0.223 114.365 114.554 0.057 0.000 2.746 345 T HA -0.171 4.167 4.350 -0.021 0.000 0.267 345 T C 2.013 176.712 174.700 -0.001 0.000 1.039 345 T CA 1.697 63.853 62.100 0.094 0.000 1.142 345 T CB -0.360 68.536 68.868 0.046 0.000 0.866 345 T HN 0.301 nan 8.240 nan 0.000 0.444 346 L N 0.839 122.014 121.223 -0.080 0.000 2.012 346 L HA -0.148 4.179 4.340 -0.021 0.000 0.210 346 L C 2.936 179.507 176.870 -0.500 0.000 1.073 346 L CA 1.389 56.103 54.840 -0.210 0.000 0.748 346 L CB -1.156 40.821 42.059 -0.137 0.000 0.891 346 L HN 0.327 nan 8.230 nan 0.000 0.431 347 T N -1.514 112.739 114.554 -0.502 0.000 2.746 347 T HA -0.224 4.114 4.350 -0.021 0.000 0.267 347 T C 1.732 176.174 174.700 -0.429 0.000 1.039 347 T CA 1.346 63.069 62.100 -0.628 0.000 1.142 347 T CB -0.478 68.185 68.868 -0.342 0.000 0.866 347 T HN 0.264 nan 8.240 nan 0.000 0.444 348 Y N 1.408 121.562 120.300 -0.243 0.000 2.207 348 Y HA -0.141 4.397 4.550 -0.020 0.000 0.287 348 Y C 2.846 178.601 175.900 -0.241 0.000 1.156 348 Y CA 0.709 58.693 58.100 -0.193 0.000 1.182 348 Y CB -0.365 38.017 38.460 -0.130 0.000 0.979 348 Y HN 0.222 nan 8.280 nan 0.000 0.521 349 A N 0.018 122.775 122.820 -0.104 0.000 1.898 349 A HA -0.165 4.142 4.320 -0.021 0.000 0.216 349 A C 2.391 179.812 177.584 -0.272 0.000 1.181 349 A CA 1.649 53.592 52.037 -0.157 0.000 0.620 349 A CB -1.210 17.712 19.000 -0.131 0.000 0.819 349 A HN 0.429 nan 8.150 nan 0.000 0.442 350 A N -0.258 122.288 122.820 -0.456 0.000 1.883 350 A HA -0.200 4.107 4.320 -0.021 0.000 0.217 350 A C 2.276 179.355 177.584 -0.841 0.000 1.186 350 A CA 1.831 53.477 52.037 -0.652 0.000 0.624 350 A CB -0.580 17.872 19.000 -0.913 0.000 0.822 350 A HN 0.544 nan 8.150 nan 0.000 0.444 351 R N -0.239 119.812 120.500 -0.749 0.000 2.091 351 R HA -0.136 4.191 4.340 -0.021 0.000 0.238 351 R C 2.359 178.481 176.300 -0.297 0.000 1.136 351 R CA 1.888 57.672 56.100 -0.527 0.000 0.959 351 R CB -0.380 29.820 30.300 -0.167 0.000 0.856 351 R HN 0.492 nan 8.270 nan 0.000 0.437 352 S N 0.242 115.819 115.700 -0.206 0.000 2.370 352 S HA -0.137 4.321 4.470 -0.021 0.000 0.226 352 S C 1.823 176.336 174.600 -0.146 0.000 1.033 352 S CA 1.393 59.512 58.200 -0.135 0.000 1.011 352 S CB -0.202 62.936 63.200 -0.102 0.000 0.852 352 S HN 0.407 nan 8.310 nan 0.000 0.457 353 R N 0.367 120.752 120.500 -0.191 0.000 2.083 353 R HA -0.073 4.254 4.340 -0.021 0.000 0.237 353 R C 2.228 178.441 176.300 -0.145 0.000 1.137 353 R CA 1.459 57.466 56.100 -0.155 0.000 0.951 353 R CB -0.638 29.565 30.300 -0.161 0.000 0.851 353 R HN 0.259 nan 8.270 nan 0.000 0.434 354 V N 0.773 120.561 119.914 -0.209 0.000 2.407 354 V HA -0.250 3.858 4.120 -0.021 0.000 0.248 354 V C 2.312 178.359 176.094 -0.078 0.000 1.055 354 V CA 1.701 63.920 62.300 -0.134 0.000 1.049 354 V CB -0.515 31.217 31.823 -0.151 0.000 0.662 354 V HN 0.300 nan 8.190 nan 0.000 0.455 355 R N 0.025 120.473 120.500 -0.087 0.000 2.073 355 R HA -0.123 4.205 4.340 -0.021 0.000 0.234 355 R C 2.420 178.691 176.300 -0.047 0.000 1.134 355 R CA 1.525 57.594 56.100 -0.052 0.000 0.952 355 R CB -0.574 29.696 30.300 -0.050 0.000 0.850 355 R HN 0.530 nan 8.270 nan 0.000 0.433 356 A N 0.840 123.625 122.820 -0.058 0.000 2.019 356 A HA -0.078 4.230 4.320 -0.021 0.000 0.219 356 A C 2.228 179.787 177.584 -0.042 0.000 1.164 356 A CA 1.507 53.515 52.037 -0.048 0.000 0.644 356 A CB -0.427 18.541 19.000 -0.052 0.000 0.805 356 A HN 0.420 nan 8.150 nan 0.000 0.449 357 A N -0.794 121.999 122.820 -0.046 0.000 2.067 357 A HA 0.115 4.422 4.320 -0.021 0.000 0.219 357 A C 1.900 179.464 177.584 -0.033 0.000 1.158 357 A CA 1.402 53.415 52.037 -0.040 0.000 0.661 357 A CB -0.318 18.656 19.000 -0.043 0.000 0.801 357 A HN 0.486 nan 8.150 nan 0.000 0.452 358 L N -1.269 119.936 121.223 -0.029 0.000 2.672 358 L HA 0.176 4.503 4.340 -0.021 0.000 0.236 358 L C -0.028 176.829 176.870 -0.021 0.000 1.092 358 L CA -0.357 54.470 54.840 -0.023 0.000 0.887 358 L CB -0.014 42.035 42.059 -0.015 0.000 1.168 358 L HN 0.109 nan 8.230 nan 0.000 0.502 359 D N 0.000 120.386 120.400 -0.024 0.000 6.856 359 D HA 0.000 4.628 4.640 -0.021 0.000 0.175 359 D CA 0.000 53.986 54.000 -0.022 0.000 0.868 359 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 359 D HN 0.000 nan 8.370 nan 0.000 0.683