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 3kra_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFDFDGYMLR KAKSVNKALE AAVQMKEPLK IHESMRYSLL AGGKRVRPML DATA SEQUENCE CIAACELVGG DESTAMPAAC AVEMIHTMSL MHDDLPCMDN DDLRRGKPTN DATA SEQUENCE HMAFGESVAV LAGDALLSFA FEHVAAATKG APPERIVRVL GELAVSIGSE DATA SEQUENCE GLVAGQVVDV CSEGMAEVGL DHLEFIHHHK TAALLQGSVV LGAILGGGKE DATA SEQUENCE EEVAKLRKFA NCIGLLFQVV DDILDVTKXX XXXXXXXXXX XXXXKTTYPK DATA SEQUENCE LIGVEKSKEF ADRLNREAQE QLLHFHPHRA APLIALANYI AYRDN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.123 176.300 -0.296 0.000 1.140 1 M CA 0.000 55.158 55.300 -0.237 0.000 0.988 1 M CB 0.000 32.521 32.600 -0.132 0.000 1.302 2 F N 1.314 121.291 119.950 0.046 0.000 2.404 2 F HA 0.439 4.966 4.527 -0.001 0.000 0.339 2 F C 0.503 176.354 175.800 0.085 0.000 1.105 2 F CA 0.614 58.653 58.000 0.065 0.000 1.087 2 F CB 0.975 40.013 39.000 0.063 0.000 1.143 2 F HN 0.893 nan 8.300 nan 0.000 0.491 3 D N 2.433 122.992 120.400 0.265 0.000 2.737 3 D HA -0.300 4.340 4.640 -0.001 0.000 0.238 3 D C 0.731 177.137 176.300 0.176 0.000 1.157 3 D CA 0.401 54.519 54.000 0.196 0.000 0.694 3 D CB -1.245 39.655 40.800 0.167 0.000 1.021 3 D HN 0.456 nan 8.370 nan 0.000 0.420 4 F N 1.057 121.037 119.950 0.051 0.000 2.120 4 F HA -0.181 4.346 4.527 -0.000 0.000 0.300 4 F C 1.876 177.711 175.800 0.059 0.000 1.095 4 F CA 2.142 60.154 58.000 0.019 0.000 1.249 4 F CB -0.063 38.926 39.000 -0.019 0.000 0.995 4 F HN 0.114 nan 8.300 nan 0.000 0.480 5 D N 0.166 120.471 120.400 -0.159 0.000 2.123 5 D HA -0.162 4.478 4.640 -0.001 0.000 0.196 5 D C 2.509 178.690 176.300 -0.199 0.000 0.992 5 D CA 1.618 55.468 54.000 -0.249 0.000 0.833 5 D CB -1.133 39.639 40.800 -0.047 0.000 0.954 5 D HN 0.471 nan 8.370 nan 0.000 0.455 6 G N -0.297 108.461 108.800 -0.070 0.000 2.422 6 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.218 6 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.218 6 G C 1.589 176.458 174.900 -0.051 0.000 1.146 6 G CA 0.630 45.706 45.100 -0.040 0.000 0.769 6 G HN 0.321 nan 8.290 nan 0.000 0.547 7 Y N 0.844 121.041 120.300 -0.172 0.000 2.145 7 Y HA -0.143 4.407 4.550 -0.000 0.000 0.286 7 Y C 2.833 178.591 175.900 -0.236 0.000 1.145 7 Y CA 1.872 59.875 58.100 -0.163 0.000 1.148 7 Y CB -0.030 38.347 38.460 -0.138 0.000 0.981 7 Y HN 0.064 nan 8.280 nan 0.000 0.507 8 M N -0.504 118.974 119.600 -0.203 0.000 2.117 8 M HA -0.182 4.297 4.480 -0.001 0.000 0.262 8 M C 2.256 178.406 176.300 -0.250 0.000 1.065 8 M CA 1.369 56.496 55.300 -0.288 0.000 1.114 8 M CB -1.359 30.948 32.600 -0.487 0.000 1.361 8 M HN 0.476 nan 8.290 nan 0.000 0.408 9 L N 0.145 121.241 121.223 -0.213 0.000 2.141 9 L HA -0.111 4.228 4.340 -0.001 0.000 0.209 9 L C 2.541 179.318 176.870 -0.155 0.000 1.094 9 L CA 1.648 56.396 54.840 -0.154 0.000 0.763 9 L CB -0.386 41.605 42.059 -0.112 0.000 0.908 9 L HN 0.174 nan 8.230 nan 0.000 0.437 10 R N -0.908 119.478 120.500 -0.189 0.000 2.115 10 R HA -0.071 4.268 4.340 -0.001 0.000 0.226 10 R C 2.125 178.295 176.300 -0.216 0.000 1.100 10 R CA 0.772 56.762 56.100 -0.183 0.000 0.980 10 R CB -0.124 30.061 30.300 -0.191 0.000 0.875 10 R HN 0.238 nan 8.270 nan 0.000 0.445 11 K N 0.497 120.713 120.400 -0.306 0.000 2.057 11 K HA -0.031 4.289 4.320 -0.001 0.000 0.206 11 K C 2.045 178.545 176.600 -0.166 0.000 1.050 11 K CA 1.309 57.432 56.287 -0.272 0.000 0.935 11 K CB -0.260 32.036 32.500 -0.339 0.000 0.715 11 K HN 0.117 nan 8.250 nan 0.000 0.439 12 A N 1.857 124.585 122.820 -0.152 0.000 1.933 12 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 12 A C 2.207 179.740 177.584 -0.085 0.000 1.175 12 A CA 1.871 53.845 52.037 -0.105 0.000 0.628 12 A CB -0.368 18.572 19.000 -0.100 0.000 0.814 12 A HN 0.316 nan 8.150 nan 0.000 0.444 13 K N -0.119 120.227 120.400 -0.090 0.000 2.026 13 K HA -0.118 4.201 4.320 -0.001 0.000 0.208 13 K C 2.178 178.741 176.600 -0.062 0.000 1.048 13 K CA 1.662 57.907 56.287 -0.069 0.000 0.929 13 K CB -0.208 32.251 32.500 -0.069 0.000 0.713 13 K HN 0.425 nan 8.250 nan 0.000 0.439 14 S N 0.488 116.143 115.700 -0.074 0.000 2.368 14 S HA -0.124 4.346 4.470 -0.001 0.000 0.225 14 S C 1.970 176.543 174.600 -0.045 0.000 1.030 14 S CA 1.371 59.535 58.200 -0.059 0.000 0.999 14 S CB -0.207 62.950 63.200 -0.072 0.000 0.844 14 S HN 0.135 nan 8.310 nan 0.000 0.459 15 V N 2.960 122.842 119.914 -0.053 0.000 2.358 15 V HA -0.158 3.962 4.120 -0.001 0.000 0.246 15 V C 2.145 178.223 176.094 -0.027 0.000 1.047 15 V CA 1.533 63.811 62.300 -0.037 0.000 1.035 15 V CB -0.806 30.989 31.823 -0.046 0.000 0.658 15 V HN 0.410 nan 8.190 nan 0.000 0.452 16 N N 0.303 118.982 118.700 -0.034 0.000 2.149 16 N HA -0.208 4.531 4.740 -0.001 0.000 0.188 16 N C 1.826 177.324 175.510 -0.021 0.000 1.019 16 N CA 1.562 54.596 53.050 -0.028 0.000 0.857 16 N CB -0.350 38.117 38.487 -0.033 0.000 0.997 16 N HN 0.512 nan 8.380 nan 0.000 0.426 17 K N 0.599 120.986 120.400 -0.021 0.000 2.057 17 K HA 0.016 4.336 4.320 -0.001 0.000 0.206 17 K C 1.866 178.464 176.600 -0.003 0.000 1.050 17 K CA 1.182 57.460 56.287 -0.014 0.000 0.935 17 K CB -0.048 32.442 32.500 -0.016 0.000 0.715 17 K HN 0.116 nan 8.250 nan 0.000 0.439 18 A N 1.003 123.823 122.820 0.001 0.000 1.929 18 A HA -0.064 4.255 4.320 -0.001 0.000 0.216 18 A C 2.055 179.648 177.584 0.016 0.000 1.176 18 A CA 0.995 53.045 52.037 0.022 0.000 0.628 18 A CB -0.478 18.543 19.000 0.034 0.000 0.816 18 A HN 0.284 nan 8.150 nan 0.000 0.444 19 L N -0.764 120.459 121.223 0.000 0.000 2.017 19 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 19 L C 2.670 179.531 176.870 -0.014 0.000 1.073 19 L CA 1.857 56.690 54.840 -0.010 0.000 0.745 19 L CB -0.523 41.530 42.059 -0.011 0.000 0.894 19 L HN 0.552 nan 8.230 nan 0.000 0.432 20 E N 0.695 120.888 120.200 -0.011 0.000 2.085 20 E HA -0.248 4.102 4.350 -0.001 0.000 0.194 20 E C 2.028 178.622 176.600 -0.010 0.000 0.994 20 E CA 1.741 58.133 56.400 -0.012 0.000 0.801 20 E CB -0.096 29.598 29.700 -0.010 0.000 0.743 20 E HN 0.389 nan 8.360 nan 0.000 0.453 21 A N 0.376 123.196 122.820 -0.000 0.000 1.968 21 A HA 0.151 4.470 4.320 -0.001 0.000 0.217 21 A C 2.365 179.957 177.584 0.014 0.000 1.169 21 A CA 1.547 53.590 52.037 0.010 0.000 0.638 21 A CB -0.684 18.331 19.000 0.025 0.000 0.812 21 A HN 0.405 nan 8.150 nan 0.000 0.446 22 A N -0.930 121.893 122.820 0.005 0.000 2.016 22 A HA 0.336 4.656 4.320 -0.001 0.000 0.217 22 A C 0.694 178.266 177.584 -0.021 0.000 1.162 22 A CA 1.121 53.162 52.037 0.007 0.000 0.662 22 A CB -0.058 18.838 19.000 -0.173 0.000 0.812 22 A HN 0.456 nan 8.150 nan 0.000 0.450 23 V N 2.099 121.975 119.914 -0.063 0.000 2.320 23 V HA 0.231 4.351 4.120 -0.001 0.000 0.268 23 V C -0.823 175.227 176.094 -0.073 0.000 1.021 23 V CA -0.757 61.462 62.300 -0.135 0.000 0.813 23 V CB 0.855 32.608 31.823 -0.117 0.000 1.054 23 V HN 0.402 nan 8.190 nan 0.000 0.444 24 Q N 2.787 122.536 119.800 -0.085 0.000 2.227 24 Q HA 0.536 4.876 4.340 -0.001 0.000 0.245 24 Q C -0.050 175.888 176.000 -0.104 0.000 0.926 24 Q CA -0.682 55.075 55.803 -0.076 0.000 0.895 24 Q CB 1.780 30.468 28.738 -0.084 0.000 1.230 24 Q HN 0.437 nan 8.270 nan 0.000 0.450 25 M N 2.209 121.762 119.600 -0.078 0.000 2.239 25 M HA 0.100 4.579 4.480 -0.001 0.000 0.348 25 M C 0.176 176.343 176.300 -0.222 0.000 1.239 25 M CA 0.949 56.194 55.300 -0.092 0.000 1.114 25 M CB -0.264 32.314 32.600 -0.036 0.000 1.641 25 M HN 0.548 nan 8.290 nan 0.000 0.453 26 K N 1.087 121.259 120.400 -0.381 0.000 2.672 26 K HA 0.442 4.761 4.320 -0.001 0.000 0.295 26 K C -1.174 175.230 176.600 -0.326 0.000 1.042 26 K CA -1.041 55.009 56.287 -0.395 0.000 0.869 26 K CB 1.246 33.443 32.500 -0.506 0.000 1.541 26 K HN 0.333 nan 8.250 nan 0.000 0.396 27 E N 1.429 121.525 120.200 -0.174 0.000 2.360 27 E HA 0.186 4.536 4.350 -0.001 0.000 0.269 27 E C -2.206 174.415 176.600 0.036 0.000 1.022 27 E CA -1.537 54.837 56.400 -0.043 0.000 0.887 27 E CB 0.473 30.155 29.700 -0.029 0.000 0.990 27 E HN 0.331 nan 8.360 nan 0.000 0.426 28 P HA 0.131 nan 4.420 nan 0.000 0.282 28 P C 0.701 178.088 177.300 0.146 0.000 1.262 28 P CA -0.127 63.029 63.100 0.093 0.000 0.773 28 P CB 0.619 32.358 31.700 0.064 0.000 0.879 29 L N 2.304 123.573 121.223 0.076 0.000 2.042 29 L HA -0.220 4.120 4.340 -0.001 0.000 0.210 29 L C 2.182 179.086 176.870 0.057 0.000 1.076 29 L CA 1.702 56.584 54.840 0.070 0.000 0.749 29 L CB -0.611 41.472 42.059 0.041 0.000 0.893 29 L HN 0.434 nan 8.230 nan 0.000 0.432 30 K N -0.114 120.309 120.400 0.038 0.000 2.057 30 K HA -0.158 4.162 4.320 -0.001 0.000 0.207 30 K C 2.110 178.615 176.600 -0.158 0.000 1.049 30 K CA 1.126 57.411 56.287 -0.003 0.000 0.931 30 K CB -0.106 32.422 32.500 0.046 0.000 0.714 30 K HN 0.198 nan 8.250 nan 0.000 0.440 31 I N 0.804 121.299 120.570 -0.125 0.000 2.127 31 I HA -0.253 3.916 4.170 -0.001 0.000 0.241 31 I C 2.091 178.000 176.117 -0.346 0.000 1.075 31 I CA 1.852 63.005 61.300 -0.244 0.000 1.334 31 I CB -1.294 36.563 38.000 -0.239 0.000 1.040 31 I HN 0.239 nan 8.210 nan 0.000 0.405 32 H N 0.118 119.093 119.070 -0.159 0.000 2.389 32 H HA -0.130 4.426 4.556 0.000 0.000 0.299 32 H C 2.219 177.447 175.328 -0.166 0.000 1.081 32 H CA 1.471 57.424 56.048 -0.157 0.000 1.345 32 H CB -0.061 29.625 29.762 -0.127 0.000 1.393 32 H HN 0.367 nan 8.280 nan 0.000 0.520 33 E N 0.016 120.170 120.200 -0.076 0.000 2.077 33 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 33 E C 2.391 178.777 176.600 -0.357 0.000 0.989 33 E CA 1.216 57.555 56.400 -0.102 0.000 0.800 33 E CB -0.033 29.667 29.700 -0.000 0.000 0.746 33 E HN 0.304 nan 8.360 nan 0.000 0.452 34 S N -0.355 114.859 115.700 -0.810 0.000 2.355 34 S HA -0.173 4.296 4.470 -0.001 0.000 0.222 34 S C 2.022 176.426 174.600 -0.328 0.000 1.031 34 S CA 1.410 58.996 58.200 -1.023 0.000 0.993 34 S CB -0.170 62.450 63.200 -0.966 0.000 0.859 34 S HN 0.259 nan 8.310 nan 0.000 0.453 35 M N 0.642 120.083 119.600 -0.264 0.000 2.073 35 M HA -0.162 4.317 4.480 -0.001 0.000 0.258 35 M C 2.470 178.729 176.300 -0.068 0.000 1.070 35 M CA 1.940 57.149 55.300 -0.152 0.000 1.103 35 M CB -0.431 32.053 32.600 -0.192 0.000 1.321 35 M HN 0.259 nan 8.290 nan 0.000 0.405 36 R N -1.194 119.278 120.500 -0.046 0.000 2.115 36 R HA -0.159 4.180 4.340 -0.001 0.000 0.230 36 R C 2.146 178.483 176.300 0.063 0.000 1.111 36 R CA 1.513 57.617 56.100 0.007 0.000 0.976 36 R CB -0.645 29.666 30.300 0.019 0.000 0.870 36 R HN 0.404 nan 8.270 nan 0.000 0.445 37 Y N 1.117 121.403 120.300 -0.024 0.000 2.151 37 Y HA -0.306 4.244 4.550 -0.001 0.000 0.284 37 Y C 2.111 178.037 175.900 0.045 0.000 1.166 37 Y CA 1.964 60.103 58.100 0.066 0.000 1.163 37 Y CB 0.107 38.689 38.460 0.204 0.000 0.974 37 Y HN -0.050 nan 8.280 nan 0.000 0.511 38 S N -0.601 115.161 115.700 0.103 0.000 2.441 38 S HA -0.033 4.436 4.470 -0.001 0.000 0.224 38 S C 1.639 176.218 174.600 -0.035 0.000 1.043 38 S CA 0.638 58.843 58.200 0.009 0.000 0.948 38 S CB -0.257 62.989 63.200 0.077 0.000 0.810 38 S HN 0.387 nan 8.310 nan 0.000 0.504 39 L N 1.721 122.931 121.223 -0.021 0.000 2.109 39 L HA 0.202 4.541 4.340 -0.001 0.000 0.207 39 L C 1.183 178.036 176.870 -0.028 0.000 1.086 39 L CA 1.680 56.506 54.840 -0.024 0.000 0.760 39 L CB -0.311 41.736 42.059 -0.020 0.000 0.910 39 L HN 0.247 nan 8.230 nan 0.000 0.437 40 L N -0.374 120.829 121.223 -0.035 0.000 2.728 40 L HA 0.254 4.593 4.340 -0.001 0.000 0.235 40 L C 1.599 178.435 176.870 -0.057 0.000 1.197 40 L CA 0.274 55.093 54.840 -0.036 0.000 0.992 40 L CB -0.582 41.463 42.059 -0.023 0.000 1.263 40 L HN 0.223 nan 8.230 nan 0.000 0.484 41 A N -0.027 122.746 122.820 -0.078 0.000 2.278 41 A HA 0.487 4.806 4.320 -0.001 0.000 0.212 41 A C 1.408 178.955 177.584 -0.062 0.000 1.213 41 A CA 0.556 52.533 52.037 -0.100 0.000 0.840 41 A CB -0.280 18.629 19.000 -0.152 0.000 0.866 41 A HN 0.535 nan 8.150 nan 0.000 0.489 42 G N -1.558 107.216 108.800 -0.043 0.000 2.542 42 G HA2 0.418 4.378 3.960 -0.001 0.000 0.235 42 G HA3 0.418 4.378 3.960 -0.001 0.000 0.235 42 G C 0.794 175.683 174.900 -0.019 0.000 1.286 42 G CA 0.000 45.081 45.100 -0.032 0.000 0.904 42 G HN 2.568 nan 8.290 nan 0.000 0.577 43 G N -2.054 106.737 108.800 -0.015 0.000 2.479 43 G HA2 0.326 4.286 3.960 -0.001 0.000 0.686 43 G HA3 0.326 4.286 3.960 -0.001 0.000 0.686 43 G C 0.404 175.295 174.900 -0.016 0.000 1.295 43 G CA 0.550 45.650 45.100 0.001 0.000 0.922 43 G HN 1.240 nan 8.290 nan 0.000 0.582 44 K N 0.161 120.552 120.400 -0.015 0.000 2.283 44 K HA -0.021 4.298 4.320 -0.001 0.000 0.202 44 K C 1.041 177.602 176.600 -0.065 0.000 1.048 44 K CA 0.850 57.110 56.287 -0.046 0.000 0.948 44 K CB -0.088 32.391 32.500 -0.035 0.000 0.742 44 K HN 0.509 nan 8.250 nan 0.000 0.458 45 R N 0.047 120.515 120.500 -0.054 0.000 3.333 45 R HA -0.146 4.193 4.340 -0.001 0.000 0.256 45 R C 0.910 177.161 176.300 -0.083 0.000 1.010 45 R CA 0.290 56.351 56.100 -0.065 0.000 0.680 45 R CB -3.079 27.185 30.300 -0.060 0.000 1.102 45 R HN 0.106 nan 8.270 nan 0.000 0.440 46 V N -0.035 119.817 119.914 -0.104 0.000 2.407 46 V HA -0.272 3.848 4.120 -0.001 0.000 0.248 46 V C 2.546 178.583 176.094 -0.095 0.000 1.055 46 V CA 2.406 64.653 62.300 -0.088 0.000 1.049 46 V CB -0.262 31.494 31.823 -0.111 0.000 0.662 46 V HN 0.408 nan 8.190 nan 0.000 0.455 47 R N -0.074 120.335 120.500 -0.153 0.000 2.066 47 R HA -0.104 4.235 4.340 -0.001 0.000 0.232 47 R C 0.029 176.282 176.300 -0.078 0.000 1.131 47 R CA 1.766 57.787 56.100 -0.132 0.000 0.955 47 R CB -1.571 28.619 30.300 -0.184 0.000 0.851 47 R HN 0.453 nan 8.270 nan 0.000 0.432 48 P HA -0.204 nan 4.420 nan 0.000 0.216 48 P C 1.320 178.595 177.300 -0.041 0.000 1.153 48 P CA 1.171 64.240 63.100 -0.051 0.000 0.848 48 P CB -0.063 31.608 31.700 -0.049 0.000 0.787 49 M N -0.781 118.797 119.600 -0.037 0.000 2.080 49 M HA -0.156 4.324 4.480 -0.001 0.000 0.260 49 M C 1.897 178.216 176.300 0.032 0.000 1.068 49 M CA 1.940 57.238 55.300 -0.004 0.000 1.109 49 M CB -1.271 31.344 32.600 0.024 0.000 1.342 49 M HN -0.080 nan 8.290 nan 0.000 0.405 50 L N -0.172 121.065 121.223 0.023 0.000 2.042 50 L HA -0.313 4.026 4.340 -0.001 0.000 0.210 50 L C 2.937 179.809 176.870 0.003 0.000 1.076 50 L CA 1.609 56.469 54.840 0.033 0.000 0.749 50 L CB -0.866 41.212 42.059 0.031 0.000 0.893 50 L HN 0.556 nan 8.230 nan 0.000 0.432 51 C N 0.251 119.541 119.300 -0.015 0.000 2.453 51 C HA -0.135 4.324 4.460 -0.001 0.000 0.277 51 C C 2.694 177.670 174.990 -0.023 0.000 1.262 51 C CA 0.604 59.606 59.018 -0.026 0.000 1.718 51 C CB -0.615 27.104 27.740 -0.036 0.000 2.031 51 C HN 0.423 nan 8.230 nan 0.000 0.480 52 I N 1.447 122.006 120.570 -0.019 0.000 2.252 52 I HA -0.112 4.057 4.170 -0.001 0.000 0.245 52 I C 2.864 178.983 176.117 0.003 0.000 1.102 52 I CA 1.559 62.849 61.300 -0.016 0.000 1.385 52 I CB -0.563 37.417 38.000 -0.032 0.000 1.064 52 I HN 0.399 nan 8.210 nan 0.000 0.414 53 A N 0.735 123.572 122.820 0.029 0.000 1.933 53 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 53 A C 2.524 180.076 177.584 -0.053 0.000 1.175 53 A CA 1.775 53.837 52.037 0.041 0.000 0.628 53 A CB -0.757 18.295 19.000 0.087 0.000 0.814 53 A HN 0.427 nan 8.150 nan 0.000 0.444 54 A N -1.303 121.473 122.820 -0.074 0.000 1.930 54 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 54 A C 2.359 179.897 177.584 -0.076 0.000 1.175 54 A CA 1.561 53.526 52.037 -0.120 0.000 0.627 54 A CB -1.294 17.652 19.000 -0.089 0.000 0.815 54 A HN 0.712 nan 8.150 nan 0.000 0.443 55 C N -0.151 119.127 119.300 -0.038 0.000 2.453 55 C HA -0.073 4.386 4.460 -0.001 0.000 0.277 55 C C 2.573 177.563 174.990 -0.001 0.000 1.262 55 C CA 1.473 60.482 59.018 -0.016 0.000 1.718 55 C CB -1.230 26.502 27.740 -0.012 0.000 2.031 55 C HN 0.696 nan 8.230 nan 0.000 0.480 56 E N 0.036 120.237 120.200 0.002 0.000 2.153 56 E HA -0.212 4.138 4.350 -0.001 0.000 0.194 56 E C 1.920 178.538 176.600 0.031 0.000 0.988 56 E CA 1.082 57.498 56.400 0.026 0.000 0.811 56 E CB -0.313 29.413 29.700 0.043 0.000 0.746 56 E HN 0.605 nan 8.360 nan 0.000 0.466 57 L N 1.011 122.219 121.223 -0.026 0.000 2.079 57 L HA -0.143 4.196 4.340 -0.001 0.000 0.210 57 L C 2.126 179.033 176.870 0.062 0.000 1.081 57 L CA 1.452 56.256 54.840 -0.060 0.000 0.752 57 L CB -0.143 41.737 42.059 -0.299 0.000 0.896 57 L HN 0.101 nan 8.230 nan 0.000 0.433 58 V N -3.089 116.864 119.914 0.065 0.000 3.514 58 V HA 0.561 4.681 4.120 -0.001 0.000 0.301 58 V C 1.269 177.433 176.094 0.117 0.000 1.346 58 V CA 0.303 62.689 62.300 0.142 0.000 1.156 58 V CB -0.586 31.314 31.823 0.128 0.000 1.029 58 V HN 0.581 nan 8.190 nan 0.000 0.428 59 G N -1.027 107.838 108.800 0.107 0.000 2.163 59 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.213 59 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.213 59 G C 0.510 175.445 174.900 0.058 0.000 0.991 59 G CA -0.066 45.091 45.100 0.094 0.000 0.653 59 G HN 1.306 nan 8.290 nan 0.000 0.518 60 G N -0.255 108.571 108.800 0.043 0.000 2.537 60 G HA2 0.643 4.603 3.960 -0.001 0.000 0.297 60 G HA3 0.643 4.603 3.960 -0.001 0.000 0.297 60 G C -0.325 174.587 174.900 0.020 0.000 1.310 60 G CA 0.416 45.532 45.100 0.026 0.000 1.027 60 G HN 0.731 nan 8.290 nan 0.000 0.505 61 D N -2.590 117.815 120.400 0.009 0.000 2.419 61 D HA 0.193 4.832 4.640 -0.001 0.000 0.234 61 D C 0.840 177.137 176.300 -0.005 0.000 1.014 61 D CA -0.831 53.172 54.000 0.005 0.000 0.919 61 D CB 1.777 42.580 40.800 0.004 0.000 1.366 61 D HN 0.480 nan 8.370 nan 0.000 0.490 62 E N 0.432 120.626 120.200 -0.009 0.000 2.097 62 E HA -0.294 4.055 4.350 -0.001 0.000 0.196 62 E C 1.589 178.176 176.600 -0.022 0.000 1.000 62 E CA 2.145 58.533 56.400 -0.020 0.000 0.804 62 E CB -0.022 29.660 29.700 -0.029 0.000 0.740 62 E HN 0.509 nan 8.360 nan 0.000 0.454 63 S N -0.416 115.273 115.700 -0.018 0.000 2.370 63 S HA -0.197 4.273 4.470 -0.001 0.000 0.226 63 S C 2.083 176.668 174.600 -0.026 0.000 1.033 63 S CA 1.875 60.063 58.200 -0.019 0.000 1.011 63 S CB -0.939 62.252 63.200 -0.015 0.000 0.852 63 S HN 0.294 nan 8.310 nan 0.000 0.457 64 T N 2.262 116.801 114.554 -0.025 0.000 2.788 64 T HA 0.147 4.496 4.350 -0.001 0.000 0.268 64 T C 2.012 176.687 174.700 -0.041 0.000 1.044 64 T CA 1.372 63.454 62.100 -0.031 0.000 1.139 64 T CB -0.627 68.228 68.868 -0.021 0.000 0.867 64 T HN 0.669 nan 8.240 nan 0.000 0.454 65 A N 0.463 123.263 122.820 -0.034 0.000 2.178 65 A HA 0.273 4.592 4.320 -0.001 0.000 0.211 65 A C 2.043 179.603 177.584 -0.040 0.000 1.157 65 A CA 0.455 52.469 52.037 -0.038 0.000 0.780 65 A CB -0.461 18.521 19.000 -0.029 0.000 0.828 65 A HN 0.347 nan 8.150 nan 0.000 0.476 66 M N 0.885 120.465 119.600 -0.034 0.000 2.080 66 M HA -0.020 4.459 4.480 -0.001 0.000 0.260 66 M C -1.094 175.205 176.300 -0.001 0.000 1.068 66 M CA 1.674 56.965 55.300 -0.015 0.000 1.109 66 M CB -1.127 31.471 32.600 -0.003 0.000 1.342 66 M HN 0.118 nan 8.290 nan 0.000 0.405 67 P HA -0.064 nan 4.420 nan 0.000 0.215 67 P C 1.124 178.404 177.300 -0.034 0.000 1.153 67 P CA 2.172 65.206 63.100 -0.111 0.000 0.853 67 P CB -0.319 31.099 31.700 -0.469 0.000 0.788 68 A N -0.136 122.637 122.820 -0.078 0.000 1.930 68 A HA -0.069 4.250 4.320 -0.001 0.000 0.217 68 A C 2.291 179.844 177.584 -0.052 0.000 1.175 68 A CA 1.889 53.879 52.037 -0.077 0.000 0.627 68 A CB -1.555 17.398 19.000 -0.078 0.000 0.815 68 A HN 0.183 nan 8.150 nan 0.000 0.443 69 A N -0.903 121.897 122.820 -0.033 0.000 1.902 69 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 69 A C 2.303 179.878 177.584 -0.016 0.000 1.181 69 A CA 1.684 53.703 52.037 -0.030 0.000 0.623 69 A CB -1.261 17.722 19.000 -0.028 0.000 0.818 69 A HN 0.587 nan 8.150 nan 0.000 0.443 70 C N -1.078 118.234 119.300 0.020 0.000 2.429 70 C HA 0.067 4.526 4.460 -0.001 0.000 0.277 70 C C 3.323 178.319 174.990 0.010 0.000 1.262 70 C CA 0.678 59.715 59.018 0.031 0.000 1.733 70 C CB -1.368 26.420 27.740 0.080 0.000 2.010 70 C HN 0.708 nan 8.230 nan 0.000 0.483 71 A N 1.250 124.072 122.820 0.003 0.000 1.892 71 A HA -0.179 4.141 4.320 -0.001 0.000 0.218 71 A C 2.307 179.836 177.584 -0.092 0.000 1.188 71 A CA 2.776 54.770 52.037 -0.072 0.000 0.631 71 A CB -1.036 17.876 19.000 -0.146 0.000 0.822 71 A HN 0.705 nan 8.150 nan 0.000 0.447 72 V N -2.104 117.760 119.914 -0.083 0.000 2.490 72 V HA -0.178 3.941 4.120 -0.001 0.000 0.250 72 V C 2.147 178.225 176.094 -0.026 0.000 1.061 72 V CA 2.641 64.897 62.300 -0.074 0.000 1.064 72 V CB -0.872 30.903 31.823 -0.079 0.000 0.670 72 V HN 0.518 nan 8.190 nan 0.000 0.461 73 E N 0.510 120.703 120.200 -0.012 0.000 2.107 73 E HA -0.081 4.268 4.350 -0.001 0.000 0.191 73 E C 2.059 178.686 176.600 0.045 0.000 0.982 73 E CA 1.589 58.010 56.400 0.035 0.000 0.809 73 E CB -0.474 29.236 29.700 0.016 0.000 0.756 73 E HN 0.650 nan 8.360 nan 0.000 0.459 74 M N -0.220 119.386 119.600 0.011 0.000 2.080 74 M HA -0.178 4.302 4.480 -0.001 0.000 0.260 74 M C 1.689 177.983 176.300 -0.010 0.000 1.068 74 M CA 1.096 56.400 55.300 0.007 0.000 1.109 74 M CB -0.248 32.365 32.600 0.021 0.000 1.342 74 M HN 0.185 nan 8.290 nan 0.000 0.405 75 I N -0.662 119.897 120.570 -0.018 0.000 2.179 75 I HA -0.280 3.889 4.170 -0.001 0.000 0.242 75 I C 2.439 178.564 176.117 0.013 0.000 1.088 75 I CA 1.882 63.171 61.300 -0.018 0.000 1.357 75 I CB -1.806 36.174 38.000 -0.033 0.000 1.051 75 I HN 0.363 nan 8.210 nan 0.000 0.409 76 H N 1.280 120.312 119.070 -0.062 0.000 2.319 76 H HA -0.162 4.393 4.556 -0.001 0.000 0.297 76 H C 2.190 177.490 175.328 -0.047 0.000 1.097 76 H CA 2.622 58.636 56.048 -0.057 0.000 1.285 76 H CB -0.268 29.456 29.762 -0.064 0.000 1.368 76 H HN 0.194 nan 8.280 nan 0.000 0.495 77 T N 0.986 115.474 114.554 -0.109 0.000 2.652 77 T HA -0.214 4.135 4.350 -0.001 0.000 0.267 77 T C 2.005 176.613 174.700 -0.152 0.000 1.039 77 T CA 2.281 64.282 62.100 -0.164 0.000 1.153 77 T CB -0.355 68.475 68.868 -0.064 0.000 0.863 77 T HN 0.568 nan 8.240 nan 0.000 0.428 78 M N 2.353 121.872 119.600 -0.134 0.000 2.296 78 M HA 0.071 4.551 4.480 -0.001 0.000 0.265 78 M C 2.205 178.363 176.300 -0.238 0.000 1.064 78 M CA 1.786 56.961 55.300 -0.209 0.000 1.109 78 M CB -1.232 31.214 32.600 -0.256 0.000 1.396 78 M HN 0.175 nan 8.290 nan 0.000 0.430 79 S N 0.766 116.376 115.700 -0.150 0.000 2.399 79 S HA -0.041 4.428 4.470 -0.001 0.000 0.231 79 S C 1.955 176.527 174.600 -0.046 0.000 1.022 79 S CA 1.187 59.343 58.200 -0.074 0.000 0.983 79 S CB -1.081 62.103 63.200 -0.026 0.000 0.803 79 S HN 0.661 nan 8.310 nan 0.000 0.480 80 L N -0.039 121.114 121.223 -0.117 0.000 2.131 80 L HA 0.078 4.418 4.340 -0.001 0.000 0.206 80 L C 2.874 179.755 176.870 0.017 0.000 1.087 80 L CA 1.137 55.931 54.840 -0.077 0.000 0.767 80 L CB -0.497 41.453 42.059 -0.183 0.000 0.917 80 L HN 0.336 nan 8.230 nan 0.000 0.441 81 M N -1.122 118.488 119.600 0.016 0.000 2.086 81 M HA -0.227 4.253 4.480 -0.001 0.000 0.261 81 M C 2.204 178.628 176.300 0.208 0.000 1.067 81 M CA 1.829 57.197 55.300 0.114 0.000 1.116 81 M CB -0.557 32.092 32.600 0.082 0.000 1.348 81 M HN 0.262 nan 8.290 nan 0.000 0.407 82 H N -1.239 117.843 119.070 0.019 0.000 2.389 82 H HA -0.154 4.402 4.556 -0.001 0.000 0.299 82 H C 1.589 176.915 175.328 -0.003 0.000 1.081 82 H CA 1.118 57.169 56.048 0.005 0.000 1.345 82 H CB 0.010 29.776 29.762 0.007 0.000 1.393 82 H HN 0.383 nan 8.280 nan 0.000 0.520 83 D N 0.292 120.771 120.400 0.130 0.000 2.219 83 D HA -0.127 4.513 4.640 -0.001 0.000 0.205 83 D C 1.496 177.830 176.300 0.058 0.000 0.970 83 D CA 0.907 54.952 54.000 0.075 0.000 0.851 83 D CB -0.023 40.815 40.800 0.062 0.000 0.943 83 D HN 0.216 nan 8.370 nan 0.000 0.488 84 D N -0.413 120.036 120.400 0.081 0.000 2.269 84 D HA -0.003 4.637 4.640 -0.001 0.000 0.208 84 D C 0.595 176.890 176.300 -0.008 0.000 0.963 84 D CA 0.111 54.179 54.000 0.114 0.000 0.864 84 D CB -0.050 40.883 40.800 0.221 0.000 0.936 84 D HN 0.306 nan 8.370 nan 0.000 0.505 85 L N 1.071 122.190 121.223 -0.172 0.000 2.516 85 L HA -0.045 4.295 4.340 -0.001 0.000 0.288 85 L C -1.061 175.624 176.870 -0.309 0.000 1.246 85 L CA -0.955 53.598 54.840 -0.478 0.000 0.844 85 L CB 0.140 42.029 42.059 -0.282 0.000 1.106 85 L HN -0.142 nan 8.230 nan 0.000 0.509 86 P HA -0.171 nan 4.420 nan 0.000 0.216 86 P C 1.483 178.735 177.300 -0.079 0.000 1.153 86 P CA 1.370 64.394 63.100 -0.126 0.000 0.858 86 P CB -0.045 31.604 31.700 -0.086 0.000 0.789 87 C N -3.950 115.296 119.300 -0.091 0.000 2.466 87 C HA 0.129 4.588 4.460 -0.001 0.000 0.283 87 C C 1.738 176.703 174.990 -0.041 0.000 1.472 87 C CA 0.104 59.088 59.018 -0.057 0.000 1.765 87 C CB -1.761 25.942 27.740 -0.061 0.000 1.724 87 C HN 0.062 nan 8.230 nan 0.000 0.560 88 M N 0.829 120.401 119.600 -0.047 0.000 2.315 88 M HA 0.210 4.690 4.480 -0.001 0.000 0.212 88 M C 1.416 177.716 176.300 0.000 0.000 1.408 88 M CA 0.202 55.493 55.300 -0.016 0.000 1.875 88 M CB -1.067 31.527 32.600 -0.010 0.000 1.110 88 M HN 0.069 nan 8.290 nan 0.000 0.905 89 D N 0.940 121.349 120.400 0.014 0.000 2.317 89 D HA -0.048 4.592 4.640 -0.001 0.000 0.211 89 D C -0.006 176.315 176.300 0.036 0.000 0.966 89 D CA 0.444 54.464 54.000 0.033 0.000 0.876 89 D CB 0.003 40.834 40.800 0.051 0.000 0.927 89 D HN 0.583 nan 8.370 nan 0.000 0.519 90 N N 1.547 120.258 118.700 0.018 0.000 2.696 90 N HA -0.137 4.602 4.740 -0.001 0.000 0.256 90 N C -1.384 174.184 175.510 0.098 0.000 1.031 90 N CA 0.006 53.079 53.050 0.039 0.000 0.730 90 N CB -0.343 38.160 38.487 0.027 0.000 0.894 90 N HN 0.066 nan 8.380 nan 0.000 0.544 91 D N 0.650 121.138 120.400 0.148 0.000 2.168 91 D HA 0.167 4.807 4.640 -0.001 0.000 0.246 91 D C 0.506 176.912 176.300 0.175 0.000 1.050 91 D CA -0.340 53.745 54.000 0.143 0.000 0.857 91 D CB 1.403 42.276 40.800 0.121 0.000 1.169 91 D HN 0.218 nan 8.370 nan 0.000 0.453 92 D N 0.767 121.224 120.400 0.095 0.000 2.327 92 D HA 0.124 4.764 4.640 -0.001 0.000 0.205 92 D C 0.312 176.619 176.300 0.012 0.000 0.989 92 D CA 0.546 54.565 54.000 0.031 0.000 0.873 92 D CB 0.737 41.551 40.800 0.023 0.000 0.955 92 D HN 0.278 nan 8.370 nan 0.000 0.515 93 L N -0.199 121.049 121.223 0.042 0.000 2.354 93 L HA 0.550 4.890 4.340 -0.001 0.000 0.264 93 L C -0.262 176.641 176.870 0.055 0.000 1.008 93 L CA -1.001 53.864 54.840 0.041 0.000 0.819 93 L CB 2.874 44.953 42.059 0.033 0.000 1.339 93 L HN -0.325 nan 8.230 nan 0.000 0.420 94 R N 1.722 122.252 120.500 0.050 0.000 2.510 94 R HA 0.446 4.786 4.340 -0.001 0.000 0.294 94 R C -0.844 175.469 176.300 0.023 0.000 1.056 94 R CA -0.696 55.430 56.100 0.044 0.000 0.918 94 R CB 0.925 31.255 30.300 0.051 0.000 1.187 94 R HN 0.540 nan 8.270 nan 0.000 0.437 95 R N 2.967 123.481 120.500 0.023 0.000 3.336 95 R HA -0.179 4.161 4.340 -0.001 0.000 0.260 95 R C 0.810 177.113 176.300 0.006 0.000 1.032 95 R CA 1.281 57.388 56.100 0.012 0.000 0.693 95 R CB -2.140 28.158 30.300 -0.004 0.000 1.134 95 R HN 1.212 nan 8.270 nan 0.000 0.433 96 G N -1.699 107.110 108.800 0.015 0.000 2.189 96 G HA2 -0.412 3.548 3.960 -0.001 0.000 0.267 96 G HA3 -0.412 3.548 3.960 -0.001 0.000 0.267 96 G C 0.125 175.034 174.900 0.014 0.000 0.975 96 G CA 0.984 46.092 45.100 0.013 0.000 0.644 96 G HN 0.467 nan 8.290 nan 0.000 0.537 97 K N 0.169 120.579 120.400 0.017 0.000 2.340 97 K HA 0.538 4.857 4.320 -0.001 0.000 0.244 97 K C -2.805 173.839 176.600 0.074 0.000 0.973 97 K CA -2.404 53.906 56.287 0.039 0.000 0.828 97 K CB 2.134 34.642 32.500 0.013 0.000 1.226 97 K HN -0.108 nan 8.250 nan 0.000 0.437 98 P HA -0.067 nan 4.420 nan 0.000 0.267 98 P C -0.443 176.933 177.300 0.127 0.000 1.200 98 P CA 0.057 63.191 63.100 0.057 0.000 0.772 98 P CB 0.332 32.029 31.700 -0.004 0.000 0.855 99 T N -0.769 113.796 114.554 0.019 0.000 2.766 99 T HA 0.036 4.386 4.350 -0.001 0.000 0.295 99 T C 1.325 176.065 174.700 0.067 0.000 1.024 99 T CA -0.487 61.656 62.100 0.073 0.000 1.018 99 T CB 0.313 69.199 68.868 0.030 0.000 1.002 99 T HN 0.326 nan 8.240 nan 0.000 0.532 100 N N 1.269 120.109 118.700 0.235 0.000 2.043 100 N HA -0.225 4.514 4.740 -0.001 0.000 0.193 100 N C 1.874 177.474 175.510 0.149 0.000 1.037 100 N CA 2.050 55.261 53.050 0.269 0.000 0.851 100 N CB -0.551 38.136 38.487 0.333 0.000 1.027 100 N HN 0.901 nan 8.380 nan 0.000 0.422 101 H N -0.766 118.381 119.070 0.128 0.000 2.491 101 H HA -0.004 4.552 4.556 -0.001 0.000 0.290 101 H C 1.606 176.947 175.328 0.021 0.000 1.050 101 H CA 0.644 56.742 56.048 0.084 0.000 1.309 101 H CB -0.244 29.555 29.762 0.062 0.000 1.392 101 H HN 0.199 nan 8.280 nan 0.000 0.554 102 M N 1.006 120.253 119.600 -0.589 0.000 2.288 102 M HA 0.130 4.609 4.480 -0.001 0.000 0.266 102 M C 2.517 178.641 176.300 -0.294 0.000 1.072 102 M CA 1.075 56.155 55.300 -0.367 0.000 1.132 102 M CB -0.792 31.605 32.600 -0.338 0.000 1.386 102 M HN 0.451 nan 8.290 nan 0.000 0.432 103 A N -1.170 121.414 122.820 -0.395 0.000 1.903 103 A HA 0.016 4.336 4.320 -0.001 0.000 0.213 103 A C 1.541 178.608 177.584 -0.862 0.000 1.185 103 A CA 1.010 52.627 52.037 -0.700 0.000 0.628 103 A CB -0.413 17.895 19.000 -1.153 0.000 0.830 103 A HN 0.409 nan 8.150 nan 0.000 0.446 104 F N -1.022 118.807 119.950 -0.201 0.000 2.728 104 F HA 0.460 4.986 4.527 -0.001 0.000 0.314 104 F C 1.164 176.929 175.800 -0.060 0.000 1.094 104 F CA 0.456 58.379 58.000 -0.128 0.000 1.217 104 F CB 0.565 39.488 39.000 -0.127 0.000 1.056 104 F HN 0.408 nan 8.300 nan 0.000 0.577 105 G N 0.928 109.778 108.800 0.083 0.000 2.675 105 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.686 105 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.686 105 G C 0.192 175.182 174.900 0.149 0.000 1.215 105 G CA -0.574 44.582 45.100 0.094 0.000 0.777 105 G HN 0.251 nan 8.290 nan 0.000 0.638 106 E N 0.072 120.351 120.200 0.132 0.000 2.110 106 E HA -0.105 4.245 4.350 -0.001 0.000 0.193 106 E C 2.701 179.339 176.600 0.063 0.000 0.988 106 E CA 1.345 57.811 56.400 0.110 0.000 0.804 106 E CB -0.043 29.681 29.700 0.040 0.000 0.745 106 E HN 0.479 nan 8.360 nan 0.000 0.458 107 S N 0.188 115.917 115.700 0.050 0.000 2.356 107 S HA -0.143 4.326 4.470 -0.001 0.000 0.223 107 S C 2.116 176.739 174.600 0.038 0.000 1.032 107 S CA 1.068 59.287 58.200 0.030 0.000 1.005 107 S CB -0.139 63.076 63.200 0.025 0.000 0.867 107 S HN 0.083 nan 8.310 nan 0.000 0.449 108 V N 2.100 122.048 119.914 0.056 0.000 2.427 108 V HA -0.107 4.013 4.120 -0.001 0.000 0.248 108 V C 2.815 178.926 176.094 0.027 0.000 1.051 108 V CA 1.675 63.994 62.300 0.031 0.000 1.048 108 V CB -1.294 30.563 31.823 0.057 0.000 0.666 108 V HN 0.609 nan 8.190 nan 0.000 0.456 109 A N -0.312 122.564 122.820 0.093 0.000 1.902 109 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 109 A C 2.410 180.081 177.584 0.145 0.000 1.181 109 A CA 2.105 54.217 52.037 0.125 0.000 0.623 109 A CB -0.655 18.474 19.000 0.215 0.000 0.818 109 A HN 0.328 nan 8.150 nan 0.000 0.443 110 V N 0.128 120.100 119.914 0.097 0.000 2.261 110 V HA -0.262 3.857 4.120 -0.001 0.000 0.246 110 V C 2.592 178.793 176.094 0.178 0.000 1.047 110 V CA 2.065 64.418 62.300 0.089 0.000 1.015 110 V CB -0.721 31.069 31.823 -0.054 0.000 0.642 110 V HN 0.584 nan 8.190 nan 0.000 0.446 111 L N -0.075 121.190 121.223 0.070 0.000 2.046 111 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 111 L C 2.706 179.577 176.870 0.003 0.000 1.077 111 L CA 1.545 56.407 54.840 0.036 0.000 0.747 111 L CB -0.825 41.232 42.059 -0.004 0.000 0.896 111 L HN 0.377 nan 8.230 nan 0.000 0.432 112 A N 0.345 123.146 122.820 -0.031 0.000 1.933 112 A HA -0.105 4.215 4.320 -0.001 0.000 0.218 112 A C 2.402 179.948 177.584 -0.063 0.000 1.175 112 A CA 1.659 53.636 52.037 -0.100 0.000 0.628 112 A CB -1.139 17.765 19.000 -0.161 0.000 0.814 112 A HN 0.440 nan 8.150 nan 0.000 0.444 113 G N -0.050 108.749 108.800 -0.002 0.000 2.421 113 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.216 113 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.216 113 G C 1.118 175.947 174.900 -0.118 0.000 1.171 113 G CA 1.185 46.196 45.100 -0.149 0.000 0.775 113 G HN 0.445 nan 8.290 nan 0.000 0.543 114 D N 1.081 121.507 120.400 0.044 0.000 2.149 114 D HA -0.069 4.570 4.640 -0.001 0.000 0.198 114 D C 2.777 179.101 176.300 0.039 0.000 0.990 114 D CA 1.260 55.300 54.000 0.068 0.000 0.839 114 D CB -0.461 40.400 40.800 0.103 0.000 0.948 114 D HN 0.316 nan 8.370 nan 0.000 0.460 115 A N 0.489 123.310 122.820 0.002 0.000 1.902 115 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 115 A C 2.383 179.993 177.584 0.043 0.000 1.181 115 A CA 0.881 52.913 52.037 -0.009 0.000 0.623 115 A CB -0.769 18.159 19.000 -0.120 0.000 0.818 115 A HN 0.209 nan 8.150 nan 0.000 0.443 116 L N -1.009 120.217 121.223 0.005 0.000 2.046 116 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 116 L C 2.540 179.465 176.870 0.091 0.000 1.077 116 L CA 1.124 55.994 54.840 0.050 0.000 0.747 116 L CB -0.493 41.554 42.059 -0.020 0.000 0.896 116 L HN 0.486 nan 8.230 nan 0.000 0.432 117 L N -1.019 120.242 121.223 0.063 0.000 2.017 117 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 117 L C 2.639 179.657 176.870 0.247 0.000 1.073 117 L CA 1.996 56.907 54.840 0.118 0.000 0.745 117 L CB -0.709 41.407 42.059 0.096 0.000 0.894 117 L HN 0.126 nan 8.230 nan 0.000 0.432 118 S N -1.416 114.415 115.700 0.218 0.000 2.368 118 S HA -0.201 4.268 4.470 -0.001 0.000 0.224 118 S C 2.024 176.799 174.600 0.291 0.000 1.029 118 S CA 1.265 59.618 58.200 0.256 0.000 0.988 118 S CB -0.627 62.673 63.200 0.167 0.000 0.838 118 S HN 0.552 nan 8.310 nan 0.000 0.462 119 F N 2.000 122.006 119.950 0.093 0.000 2.234 119 F HA 0.006 4.532 4.527 -0.001 0.000 0.299 119 F C 2.202 178.051 175.800 0.081 0.000 1.087 119 F CA 0.897 58.942 58.000 0.075 0.000 1.340 119 F CB -0.367 38.644 39.000 0.018 0.000 1.031 119 F HN 0.287 nan 8.300 nan 0.000 0.500 120 A N 0.224 123.064 122.820 0.033 0.000 1.908 120 A HA -0.214 4.105 4.320 -0.001 0.000 0.218 120 A C 1.937 179.371 177.584 -0.250 0.000 1.181 120 A CA 1.874 53.815 52.037 -0.160 0.000 0.627 120 A CB -1.374 17.497 19.000 -0.214 0.000 0.818 120 A HN 0.444 nan 8.150 nan 0.000 0.445 121 F N -0.398 119.516 119.950 -0.061 0.000 2.163 121 F HA -0.047 4.480 4.527 -0.001 0.000 0.297 121 F C 2.357 178.097 175.800 -0.100 0.000 1.094 121 F CA 1.472 59.436 58.000 -0.060 0.000 1.290 121 F CB -0.321 38.665 39.000 -0.023 0.000 1.017 121 F HN 0.358 nan 8.300 nan 0.000 0.483 122 E N -0.468 119.765 120.200 0.054 0.000 2.058 122 E HA -0.323 4.026 4.350 -0.001 0.000 0.194 122 E C 2.161 178.649 176.600 -0.187 0.000 0.997 122 E CA 1.667 58.041 56.400 -0.044 0.000 0.801 122 E CB -0.222 29.474 29.700 -0.005 0.000 0.746 122 E HN 0.446 nan 8.360 nan 0.000 0.450 123 H N -0.063 118.650 119.070 -0.595 0.000 2.321 123 H HA -0.079 4.477 4.556 -0.001 0.000 0.300 123 H C 2.012 177.178 175.328 -0.271 0.000 1.087 123 H CA 1.875 57.580 56.048 -0.572 0.000 1.319 123 H CB -0.303 28.985 29.762 -0.790 0.000 1.379 123 H HN 0.027 nan 8.280 nan 0.000 0.501 124 V N 0.660 120.428 119.914 -0.244 0.000 2.343 124 V HA -0.272 3.848 4.120 -0.001 0.000 0.247 124 V C 2.730 178.727 176.094 -0.162 0.000 1.051 124 V CA 1.742 63.908 62.300 -0.223 0.000 1.036 124 V CB -1.293 30.437 31.823 -0.156 0.000 0.654 124 V HN 0.670 nan 8.190 nan 0.000 0.451 125 A N -0.213 122.550 122.820 -0.094 0.000 1.877 125 A HA -0.078 4.242 4.320 -0.001 0.000 0.216 125 A C 2.314 179.858 177.584 -0.066 0.000 1.186 125 A CA 2.254 54.264 52.037 -0.046 0.000 0.620 125 A CB -0.648 18.357 19.000 0.007 0.000 0.822 125 A HN 0.584 nan 8.150 nan 0.000 0.443 126 A N -1.331 121.437 122.820 -0.087 0.000 2.044 126 A HA 0.521 4.840 4.320 -0.001 0.000 0.213 126 A C 2.175 179.701 177.584 -0.097 0.000 1.169 126 A CA 1.300 53.299 52.037 -0.064 0.000 0.724 126 A CB -0.409 18.579 19.000 -0.021 0.000 0.840 126 A HN 0.962 nan 8.150 nan 0.000 0.463 127 A N -0.911 121.786 122.820 -0.205 0.000 2.220 127 A HA 0.298 4.618 4.320 -0.001 0.000 0.211 127 A C 1.009 178.472 177.584 -0.201 0.000 1.176 127 A CA 0.541 52.441 52.037 -0.229 0.000 0.834 127 A CB -0.435 18.297 19.000 -0.446 0.000 0.868 127 A HN 0.250 nan 8.150 nan 0.000 0.488 128 T N 2.377 116.816 114.554 -0.191 0.000 2.853 128 T HA 0.330 4.679 4.350 -0.001 0.000 0.298 128 T C -0.160 174.490 174.700 -0.083 0.000 0.978 128 T CA 0.278 62.297 62.100 -0.135 0.000 1.152 128 T CB 0.472 69.272 68.868 -0.114 0.000 0.914 128 T HN 0.115 nan 8.240 nan 0.000 0.539 129 K N 1.320 121.681 120.400 -0.064 0.000 2.328 129 K HA 0.665 4.985 4.320 -0.001 0.000 0.246 129 K C 0.931 177.512 176.600 -0.032 0.000 0.955 129 K CA -0.782 55.481 56.287 -0.040 0.000 0.817 129 K CB 1.766 34.247 32.500 -0.032 0.000 1.208 129 K HN 0.751 nan 8.250 nan 0.000 0.432 130 G N -0.238 108.549 108.800 -0.022 0.000 2.131 130 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.223 130 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.223 130 G C -0.217 174.675 174.900 -0.014 0.000 0.990 130 G CA 0.099 45.190 45.100 -0.016 0.000 0.671 130 G HN 0.842 nan 8.290 nan 0.000 0.521 131 A N -0.443 122.367 122.820 -0.016 0.000 2.547 131 A HA 0.857 5.177 4.320 -0.001 0.000 0.297 131 A C -2.804 174.774 177.584 -0.011 0.000 1.056 131 A CA -1.076 50.953 52.037 -0.013 0.000 0.688 131 A CB 1.604 20.593 19.000 -0.018 0.000 1.282 131 A HN 0.124 nan 8.150 nan 0.000 0.400 132 P HA 0.307 nan 4.420 nan 0.000 0.272 132 P C -2.016 175.281 177.300 -0.005 0.000 1.223 132 P CA -1.101 61.996 63.100 -0.004 0.000 0.784 132 P CB 0.364 32.064 31.700 -0.001 0.000 0.923 133 P HA -0.221 nan 4.420 nan 0.000 0.216 133 P C 1.233 178.534 177.300 0.001 0.000 1.153 133 P CA 1.511 64.609 63.100 -0.003 0.000 0.858 133 P CB -0.079 31.621 31.700 -0.001 0.000 0.789 134 E N -0.088 120.113 120.200 0.003 0.000 2.153 134 E HA -0.198 4.152 4.350 -0.001 0.000 0.194 134 E C 2.047 178.651 176.600 0.007 0.000 0.988 134 E CA 1.256 57.659 56.400 0.006 0.000 0.811 134 E CB -1.018 28.686 29.700 0.006 0.000 0.746 134 E HN 0.101 nan 8.360 nan 0.000 0.466 135 R N 0.338 120.840 120.500 0.004 0.000 2.073 135 R HA 0.133 4.472 4.340 -0.001 0.000 0.229 135 R C 2.269 178.570 176.300 0.002 0.000 1.120 135 R CA 1.332 57.434 56.100 0.004 0.000 0.967 135 R CB -0.252 30.049 30.300 0.001 0.000 0.862 135 R HN 0.267 nan 8.270 nan 0.000 0.436 136 I N -0.059 120.509 120.570 -0.003 0.000 2.179 136 I HA -0.269 3.900 4.170 -0.001 0.000 0.242 136 I C 1.996 178.118 176.117 0.009 0.000 1.088 136 I CA 1.108 62.404 61.300 -0.007 0.000 1.357 136 I CB -0.228 37.763 38.000 -0.016 0.000 1.051 136 I HN 0.034 nan 8.210 nan 0.000 0.409 137 V N 0.925 120.848 119.914 0.014 0.000 2.407 137 V HA -0.276 3.843 4.120 -0.001 0.000 0.248 137 V C 2.621 178.735 176.094 0.033 0.000 1.055 137 V CA 1.929 64.245 62.300 0.027 0.000 1.049 137 V CB -0.887 30.948 31.823 0.019 0.000 0.662 137 V HN 0.442 nan 8.190 nan 0.000 0.455 138 R N 0.716 121.230 120.500 0.024 0.000 2.081 138 R HA -0.142 4.197 4.340 -0.001 0.000 0.235 138 R C 2.283 178.602 176.300 0.031 0.000 1.131 138 R CA 2.013 58.129 56.100 0.027 0.000 0.960 138 R CB -0.288 30.023 30.300 0.020 0.000 0.856 138 R HN 0.547 nan 8.270 nan 0.000 0.436 139 V N -1.146 118.781 119.914 0.021 0.000 2.667 139 V HA -0.108 4.012 4.120 -0.001 0.000 0.252 139 V C 2.167 178.282 176.094 0.035 0.000 1.065 139 V CA 1.271 63.580 62.300 0.014 0.000 1.083 139 V CB -0.575 31.242 31.823 -0.009 0.000 0.692 139 V HN 0.216 nan 8.190 nan 0.000 0.468 140 L N 1.425 122.687 121.223 0.064 0.000 2.083 140 L HA 0.033 4.373 4.340 -0.001 0.000 0.209 140 L C 2.828 179.825 176.870 0.212 0.000 1.083 140 L CA 1.770 56.706 54.840 0.160 0.000 0.752 140 L CB -1.108 41.063 42.059 0.186 0.000 0.899 140 L HN 0.491 nan 8.230 nan 0.000 0.433 141 G N -0.981 107.892 108.800 0.122 0.000 2.408 141 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.217 141 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.217 141 G C 1.481 176.442 174.900 0.102 0.000 1.150 141 G CA 0.196 45.359 45.100 0.105 0.000 0.776 141 G HN 0.235 nan 8.290 nan 0.000 0.542 142 E N 0.058 120.303 120.200 0.074 0.000 2.110 142 E HA -0.088 4.261 4.350 -0.001 0.000 0.193 142 E C 2.479 179.113 176.600 0.056 0.000 0.988 142 E CA 0.593 57.025 56.400 0.054 0.000 0.804 142 E CB -0.325 29.393 29.700 0.030 0.000 0.745 142 E HN 0.390 nan 8.360 nan 0.000 0.458 143 L N 1.040 122.296 121.223 0.055 0.000 2.017 143 L HA -0.104 4.235 4.340 -0.001 0.000 0.208 143 L C 2.237 179.186 176.870 0.131 0.000 1.073 143 L CA 2.146 56.990 54.840 0.007 0.000 0.745 143 L CB -0.776 41.184 42.059 -0.165 0.000 0.894 143 L HN 0.027 nan 8.230 nan 0.000 0.432 144 A N -1.111 121.898 122.820 0.316 0.000 1.883 144 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 144 A C 2.254 179.942 177.584 0.174 0.000 1.186 144 A CA 2.101 54.350 52.037 0.353 0.000 0.624 144 A CB -1.161 17.974 19.000 0.226 0.000 0.822 144 A HN 0.316 nan 8.150 nan 0.000 0.444 145 V N 0.920 120.907 119.914 0.121 0.000 2.626 145 V HA -0.185 3.935 4.120 -0.001 0.000 0.252 145 V C 2.845 178.985 176.094 0.077 0.000 1.067 145 V CA 2.135 64.489 62.300 0.089 0.000 1.081 145 V CB -0.625 31.242 31.823 0.073 0.000 0.686 145 V HN 0.825 nan 8.190 nan 0.000 0.468 146 S N 0.576 116.312 115.700 0.060 0.000 2.489 146 S HA -0.013 4.457 4.470 -0.001 0.000 0.228 146 S C 1.675 176.291 174.600 0.027 0.000 0.995 146 S CA 1.220 59.433 58.200 0.021 0.000 0.934 146 S CB -0.367 62.828 63.200 -0.008 0.000 0.771 146 S HN 0.783 nan 8.310 nan 0.000 0.522 147 I N -2.588 118.023 120.570 0.068 0.000 4.227 147 I HA 0.541 4.710 4.170 -0.001 0.000 0.334 147 I C 1.068 177.242 176.117 0.095 0.000 1.341 147 I CA -0.436 60.908 61.300 0.074 0.000 1.123 147 I CB -0.022 38.028 38.000 0.082 0.000 1.097 147 I HN 0.209 nan 8.210 nan 0.000 0.399 148 G N 0.971 109.833 108.800 0.103 0.000 2.773 148 G HA2 0.176 4.136 3.960 -0.001 0.000 0.186 148 G HA3 0.176 4.136 3.960 -0.001 0.000 0.186 148 G C 0.548 175.506 174.900 0.096 0.000 1.411 148 G CA 0.217 45.374 45.100 0.096 0.000 1.054 148 G HN 0.121 nan 8.290 nan 0.000 0.579 149 S N -0.100 115.651 115.700 0.086 0.000 2.500 149 S HA -0.043 4.427 4.470 -0.001 0.000 0.239 149 S C 1.290 175.957 174.600 0.111 0.000 0.989 149 S CA 1.181 59.433 58.200 0.086 0.000 0.951 149 S CB -0.135 63.105 63.200 0.067 0.000 0.759 149 S HN 0.577 nan 8.310 nan 0.000 0.523 150 E N -0.102 120.178 120.200 0.134 0.000 2.685 150 E HA 0.348 4.698 4.350 -0.001 0.000 0.208 150 E C 0.707 177.472 176.600 0.275 0.000 0.996 150 E CA -0.301 56.216 56.400 0.195 0.000 1.054 150 E CB 1.032 30.826 29.700 0.158 0.000 1.075 150 E HN 0.396 nan 8.360 nan 0.000 0.460 151 G N 0.223 109.163 108.800 0.233 0.000 3.000 151 G HA2 0.110 4.070 3.960 -0.001 0.000 0.170 151 G HA3 0.110 4.070 3.960 -0.001 0.000 0.170 151 G C 0.409 175.385 174.900 0.126 0.000 1.160 151 G CA -0.632 44.561 45.100 0.155 0.000 0.945 151 G HN 0.123 nan 8.290 nan 0.000 0.593 152 L N 0.414 121.671 121.223 0.057 0.000 1.991 152 L HA -0.162 4.177 4.340 -0.001 0.000 0.221 152 L C 2.876 179.796 176.870 0.083 0.000 1.079 152 L CA 2.157 57.030 54.840 0.055 0.000 0.778 152 L CB -0.414 41.669 42.059 0.040 0.000 0.893 152 L HN 0.241 nan 8.230 nan 0.000 0.437 153 V N 0.055 120.021 119.914 0.086 0.000 2.392 153 V HA -0.325 3.795 4.120 -0.001 0.000 0.249 153 V C 2.767 178.915 176.094 0.090 0.000 1.059 153 V CA 1.739 64.091 62.300 0.087 0.000 1.051 153 V CB -0.993 30.881 31.823 0.085 0.000 0.658 153 V HN 0.651 nan 8.190 nan 0.000 0.455 154 A N 0.338 123.216 122.820 0.095 0.000 1.933 154 A HA -0.094 4.226 4.320 -0.001 0.000 0.218 154 A C 2.417 180.079 177.584 0.132 0.000 1.175 154 A CA 1.904 53.997 52.037 0.093 0.000 0.628 154 A CB -1.129 17.897 19.000 0.044 0.000 0.814 154 A HN 0.531 nan 8.150 nan 0.000 0.444 155 G N -1.281 107.590 108.800 0.118 0.000 2.418 155 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.217 155 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.217 155 G C 1.601 176.576 174.900 0.126 0.000 1.158 155 G CA 0.921 46.107 45.100 0.144 0.000 0.771 155 G HN 0.457 nan 8.290 nan 0.000 0.545 156 Q N 0.079 119.941 119.800 0.103 0.000 2.079 156 Q HA -0.036 4.303 4.340 -0.001 0.000 0.200 156 Q C 2.998 179.045 176.000 0.078 0.000 0.974 156 Q CA 1.024 56.880 55.803 0.088 0.000 0.840 156 Q CB -0.516 28.271 28.738 0.081 0.000 0.898 156 Q HN 0.417 nan 8.270 nan 0.000 0.430 157 V N 0.207 120.167 119.914 0.077 0.000 2.307 157 V HA -0.184 3.935 4.120 -0.001 0.000 0.245 157 V C 2.479 178.606 176.094 0.054 0.000 1.045 157 V CA 1.257 63.593 62.300 0.058 0.000 1.024 157 V CB -0.606 31.247 31.823 0.051 0.000 0.651 157 V HN 0.083 nan 8.190 nan 0.000 0.449 158 V N 0.607 120.561 119.914 0.067 0.000 2.490 158 V HA -0.282 3.838 4.120 -0.001 0.000 0.250 158 V C 2.320 178.450 176.094 0.060 0.000 1.061 158 V CA 2.371 64.691 62.300 0.033 0.000 1.064 158 V CB -0.638 31.176 31.823 -0.015 0.000 0.670 158 V HN 0.643 nan 8.190 nan 0.000 0.461 159 D N 0.248 120.691 120.400 0.072 0.000 2.117 159 D HA -0.133 4.506 4.640 -0.001 0.000 0.198 159 D C 2.041 178.383 176.300 0.070 0.000 0.982 159 D CA 1.722 55.766 54.000 0.074 0.000 0.828 159 D CB -0.038 40.809 40.800 0.077 0.000 0.967 159 D HN 0.386 nan 8.370 nan 0.000 0.464 160 V N -1.356 118.593 119.914 0.058 0.000 2.871 160 V HA -0.033 4.086 4.120 -0.001 0.000 0.256 160 V C 2.138 178.254 176.094 0.037 0.000 1.082 160 V CA 1.031 63.358 62.300 0.045 0.000 1.105 160 V CB -0.828 31.017 31.823 0.036 0.000 0.713 160 V HN 0.264 nan 8.190 nan 0.000 0.473 161 C N 0.696 120.019 119.300 0.039 0.000 2.626 161 C HA 0.287 4.747 4.460 -0.001 0.000 0.266 161 C C 2.593 177.604 174.990 0.035 0.000 1.317 161 C CA 0.850 59.885 59.018 0.028 0.000 1.716 161 C CB -1.454 26.298 27.740 0.019 0.000 1.819 161 C HN 0.650 nan 8.230 nan 0.000 0.578 162 S N 0.169 115.908 115.700 0.064 0.000 2.505 162 S HA 0.004 4.474 4.470 -0.001 0.000 0.216 162 S C 1.244 175.868 174.600 0.040 0.000 1.018 162 S CA 0.005 58.249 58.200 0.074 0.000 0.911 162 S CB -0.092 63.247 63.200 0.232 0.000 0.818 162 S HN 0.633 nan 8.310 nan 0.000 0.497 163 E N 1.180 121.404 120.200 0.041 0.000 2.533 163 E HA -0.030 4.319 4.350 -0.001 0.000 0.203 163 E C 1.469 178.077 176.600 0.013 0.000 1.101 163 E CA 0.364 56.782 56.400 0.030 0.000 0.894 163 E CB -0.100 29.620 29.700 0.033 0.000 0.843 163 E HN 0.526 nan 8.360 nan 0.000 0.552 164 G N -0.162 108.640 108.800 0.003 0.000 2.939 164 G HA2 0.170 4.129 3.960 -0.001 0.000 0.216 164 G HA3 0.170 4.129 3.960 -0.001 0.000 0.216 164 G C 0.366 175.254 174.900 -0.020 0.000 1.125 164 G CA -0.282 44.814 45.100 -0.007 0.000 0.766 164 G HN 0.065 nan 8.290 nan 0.000 0.541 165 M N -0.810 118.771 119.600 -0.031 0.000 2.826 165 M HA 0.700 5.180 4.480 -0.001 0.000 0.288 165 M C 0.604 176.877 176.300 -0.044 0.000 1.141 165 M CA -0.255 55.017 55.300 -0.047 0.000 0.816 165 M CB 2.102 34.655 32.600 -0.078 0.000 1.704 165 M HN -0.079 nan 8.290 nan 0.000 0.497 166 A N -0.561 122.227 122.820 -0.054 0.000 2.027 166 A HA 0.234 4.553 4.320 -0.001 0.000 0.196 166 A C 0.950 178.497 177.584 -0.061 0.000 1.573 166 A CA 0.036 52.045 52.037 -0.045 0.000 1.097 166 A CB -0.031 18.950 19.000 -0.032 0.000 1.196 166 A HN 0.757 nan 8.150 nan 0.000 0.462 167 E N 0.907 121.060 120.200 -0.077 0.000 2.401 167 E HA 0.065 4.415 4.350 -0.001 0.000 0.203 167 E C -0.377 176.150 176.600 -0.121 0.000 1.229 167 E CA 0.029 56.377 56.400 -0.086 0.000 1.000 167 E CB -0.907 28.741 29.700 -0.087 0.000 1.052 167 E HN 0.231 nan 8.360 nan 0.000 0.497 168 V N 0.930 120.772 119.914 -0.120 0.000 2.403 168 V HA 0.260 4.380 4.120 -0.001 0.000 0.265 168 V C 1.082 177.143 176.094 -0.054 0.000 1.034 168 V CA 0.327 62.549 62.300 -0.129 0.000 1.036 168 V CB 0.596 32.386 31.823 -0.055 0.000 1.032 168 V HN 0.338 nan 8.190 nan 0.000 0.478 169 G N 2.999 111.779 108.800 -0.032 0.000 2.537 169 G HA2 0.403 4.363 3.960 -0.001 0.000 0.297 169 G HA3 0.403 4.363 3.960 -0.001 0.000 0.297 169 G C 0.675 175.586 174.900 0.018 0.000 1.310 169 G CA -0.674 44.422 45.100 -0.008 0.000 1.027 169 G HN 0.600 nan 8.290 nan 0.000 0.505 170 L N -0.363 120.863 121.223 0.004 0.000 2.042 170 L HA -0.088 4.251 4.340 -0.001 0.000 0.210 170 L C 2.263 179.175 176.870 0.071 0.000 1.076 170 L CA 2.708 57.554 54.840 0.011 0.000 0.749 170 L CB -0.649 41.415 42.059 0.009 0.000 0.893 170 L HN 0.729 nan 8.230 nan 0.000 0.432 171 D N -1.914 118.536 120.400 0.084 0.000 2.123 171 D HA -0.303 4.336 4.640 -0.001 0.000 0.196 171 D C 2.190 178.593 176.300 0.170 0.000 0.992 171 D CA 1.696 55.769 54.000 0.122 0.000 0.833 171 D CB -0.041 40.818 40.800 0.098 0.000 0.954 171 D HN 0.623 nan 8.370 nan 0.000 0.455 172 H N -1.074 118.021 119.070 0.042 0.000 2.357 172 H HA -0.014 4.541 4.556 -0.001 0.000 0.301 172 H C 1.904 177.266 175.328 0.056 0.000 1.082 172 H CA 1.396 57.466 56.048 0.036 0.000 1.342 172 H CB -0.336 29.406 29.762 -0.033 0.000 1.389 172 H HN 0.176 nan 8.280 nan 0.000 0.511 173 L N 0.943 122.196 121.223 0.050 0.000 2.046 173 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 173 L C 1.939 178.750 176.870 -0.098 0.000 1.077 173 L CA 1.868 56.625 54.840 -0.139 0.000 0.747 173 L CB -0.595 41.316 42.059 -0.246 0.000 0.896 173 L HN 0.376 nan 8.230 nan 0.000 0.432 174 E N -1.377 118.892 120.200 0.114 0.000 2.110 174 E HA -0.268 4.081 4.350 -0.001 0.000 0.193 174 E C 2.058 178.803 176.600 0.242 0.000 0.988 174 E CA 1.399 57.955 56.400 0.261 0.000 0.804 174 E CB -0.344 29.535 29.700 0.297 0.000 0.745 174 E HN 0.521 nan 8.360 nan 0.000 0.458 175 F N 1.482 121.482 119.950 0.082 0.000 2.095 175 F HA -0.221 4.306 4.527 -0.001 0.000 0.298 175 F C 1.973 177.889 175.800 0.193 0.000 1.104 175 F CA 1.418 59.511 58.000 0.156 0.000 1.232 175 F CB -0.146 38.842 39.000 -0.021 0.000 0.987 175 F HN -0.091 nan 8.300 nan 0.000 0.475 176 I N -0.536 120.159 120.570 0.208 0.000 2.179 176 I HA -0.339 3.830 4.170 -0.001 0.000 0.242 176 I C 2.429 178.608 176.117 0.104 0.000 1.088 176 I CA 1.321 62.680 61.300 0.100 0.000 1.357 176 I CB -0.662 37.296 38.000 -0.069 0.000 1.051 176 I HN 0.175 nan 8.210 nan 0.000 0.409 177 H N -1.160 117.999 119.070 0.149 0.000 2.395 177 H HA -0.182 4.374 4.556 -0.001 0.000 0.299 177 H C 2.149 177.500 175.328 0.038 0.000 1.070 177 H CA 1.711 57.836 56.048 0.128 0.000 1.356 177 H CB -0.707 29.187 29.762 0.220 0.000 1.401 177 H HN 0.451 nan 8.280 nan 0.000 0.524 178 H N 0.174 119.290 119.070 0.078 0.000 2.353 178 H HA -0.118 4.438 4.556 -0.001 0.000 0.300 178 H C 1.925 177.088 175.328 -0.276 0.000 1.090 178 H CA 2.086 58.057 56.048 -0.129 0.000 1.327 178 H CB 0.026 29.632 29.762 -0.260 0.000 1.383 178 H HN 0.362 nan 8.280 nan 0.000 0.508 179 H N -0.576 118.310 119.070 -0.307 0.000 2.372 179 H HA 0.074 4.630 4.556 -0.001 0.000 0.301 179 H C 2.247 177.468 175.328 -0.177 0.000 1.065 179 H CA 1.362 57.222 56.048 -0.314 0.000 1.364 179 H CB 0.095 29.643 29.762 -0.357 0.000 1.406 179 H HN 0.251 nan 8.280 nan 0.000 0.521 180 K N -0.407 120.012 120.400 0.031 0.000 2.217 180 K HA -0.059 4.261 4.320 -0.001 0.000 0.202 180 K C 0.909 177.511 176.600 0.004 0.000 1.051 180 K CA 1.638 57.957 56.287 0.052 0.000 0.952 180 K CB 0.371 32.944 32.500 0.122 0.000 0.736 180 K HN 0.227 nan 8.250 nan 0.000 0.453 181 T N -1.227 113.299 114.554 -0.046 0.000 3.174 181 T HA 0.198 4.547 4.350 -0.001 0.000 0.252 181 T C 1.581 176.170 174.700 -0.185 0.000 0.984 181 T CA 0.290 62.331 62.100 -0.099 0.000 1.113 181 T CB 0.043 68.873 68.868 -0.063 0.000 1.088 181 T HN 0.186 nan 8.240 nan 0.000 0.442 182 A N 1.729 124.400 122.820 -0.248 0.000 1.930 182 A HA 0.278 4.597 4.320 -0.001 0.000 0.217 182 A C 2.512 179.875 177.584 -0.368 0.000 1.175 182 A CA 1.894 53.744 52.037 -0.312 0.000 0.627 182 A CB -1.063 17.741 19.000 -0.326 0.000 0.815 182 A HN 0.494 nan 8.150 nan 0.000 0.443 183 A N -0.342 122.176 122.820 -0.503 0.000 1.892 183 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 183 A C 2.111 179.587 177.584 -0.181 0.000 1.188 183 A CA 1.899 53.719 52.037 -0.361 0.000 0.631 183 A CB -0.625 18.183 19.000 -0.320 0.000 0.822 183 A HN 0.771 nan 8.150 nan 0.000 0.447 184 L N -0.477 120.655 121.223 -0.152 0.000 2.291 184 L HA 0.055 4.395 4.340 -0.001 0.000 0.214 184 L C 2.050 178.851 176.870 -0.115 0.000 1.120 184 L CA 1.202 55.979 54.840 -0.106 0.000 0.799 184 L CB -0.325 41.686 42.059 -0.079 0.000 0.925 184 L HN 0.396 nan 8.230 nan 0.000 0.446 185 L N -1.029 120.109 121.223 -0.141 0.000 2.109 185 L HA -0.152 4.187 4.340 -0.001 0.000 0.207 185 L C 2.524 179.349 176.870 -0.074 0.000 1.086 185 L CA 1.323 56.091 54.840 -0.120 0.000 0.760 185 L CB -0.593 41.379 42.059 -0.145 0.000 0.910 185 L HN 0.445 nan 8.230 nan 0.000 0.437 186 Q N 0.606 120.357 119.800 -0.081 0.000 2.046 186 Q HA -0.153 4.187 4.340 -0.001 0.000 0.200 186 Q C 2.183 178.167 176.000 -0.026 0.000 0.975 186 Q CA 1.766 57.548 55.803 -0.036 0.000 0.836 186 Q CB -0.231 28.487 28.738 -0.033 0.000 0.896 186 Q HN 0.452 nan 8.270 nan 0.000 0.428 187 G N 0.072 108.846 108.800 -0.044 0.000 2.440 187 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.218 187 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.218 187 G C 1.496 176.372 174.900 -0.039 0.000 1.154 187 G CA 1.024 46.102 45.100 -0.036 0.000 0.767 187 G HN 0.395 nan 8.290 nan 0.000 0.552 188 S N 0.201 115.872 115.700 -0.049 0.000 2.348 188 S HA -0.166 4.303 4.470 -0.001 0.000 0.221 188 S C 2.690 177.275 174.600 -0.026 0.000 1.033 188 S CA 1.820 59.992 58.200 -0.046 0.000 1.010 188 S CB -0.582 62.585 63.200 -0.055 0.000 0.891 188 S HN 0.539 nan 8.310 nan 0.000 0.442 189 V N 0.124 120.035 119.914 -0.005 0.000 2.515 189 V HA -0.039 4.081 4.120 -0.001 0.000 0.250 189 V C 2.039 178.131 176.094 -0.004 0.000 1.058 189 V CA 1.236 63.537 62.300 0.003 0.000 1.064 189 V CB -1.133 30.716 31.823 0.042 0.000 0.675 189 V HN 0.327 nan 8.190 nan 0.000 0.461 190 V N -0.074 119.841 119.914 0.002 0.000 2.358 190 V HA -0.156 3.963 4.120 -0.001 0.000 0.246 190 V C 2.609 178.701 176.094 -0.003 0.000 1.047 190 V CA 1.944 64.248 62.300 0.007 0.000 1.035 190 V CB -0.612 31.219 31.823 0.013 0.000 0.658 190 V HN 0.435 nan 8.190 nan 0.000 0.452 191 L N 1.098 122.312 121.223 -0.015 0.000 1.990 191 L HA -0.126 4.214 4.340 -0.001 0.000 0.213 191 L C 2.589 179.445 176.870 -0.022 0.000 1.072 191 L CA 2.517 57.343 54.840 -0.024 0.000 0.755 191 L CB -1.700 40.333 42.059 -0.043 0.000 0.889 191 L HN 0.359 nan 8.230 nan 0.000 0.432 192 G N -1.548 107.237 108.800 -0.025 0.000 2.421 192 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.216 192 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.216 192 G C 1.667 176.557 174.900 -0.017 0.000 1.171 192 G CA 0.926 46.012 45.100 -0.024 0.000 0.775 192 G HN 0.536 nan 8.290 nan 0.000 0.543 193 A N 0.588 123.399 122.820 -0.015 0.000 1.933 193 A HA 0.076 4.396 4.320 -0.001 0.000 0.218 193 A C 2.409 180.002 177.584 0.015 0.000 1.175 193 A CA 1.230 53.267 52.037 -0.000 0.000 0.628 193 A CB -0.325 18.678 19.000 0.005 0.000 0.814 193 A HN 0.386 nan 8.150 nan 0.000 0.444 194 I N -0.393 120.184 120.570 0.011 0.000 2.179 194 I HA -0.250 3.919 4.170 -0.001 0.000 0.242 194 I C 2.276 178.397 176.117 0.007 0.000 1.088 194 I CA 1.158 62.465 61.300 0.013 0.000 1.357 194 I CB -0.318 37.688 38.000 0.010 0.000 1.051 194 I HN 0.276 nan 8.210 nan 0.000 0.409 195 L N 0.347 121.569 121.223 -0.003 0.000 2.191 195 L HA -0.117 4.222 4.340 -0.001 0.000 0.212 195 L C 2.406 179.275 176.870 -0.001 0.000 1.103 195 L CA 1.226 56.061 54.840 -0.008 0.000 0.769 195 L CB -0.870 41.177 42.059 -0.020 0.000 0.908 195 L HN 0.321 nan 8.230 nan 0.000 0.438 196 G N -1.097 107.707 108.800 0.005 0.000 2.848 196 G HA2 0.191 4.150 3.960 -0.001 0.000 0.208 196 G HA3 0.191 4.150 3.960 -0.001 0.000 0.208 196 G C 1.196 176.112 174.900 0.025 0.000 1.152 196 G CA 0.475 45.584 45.100 0.015 0.000 0.789 196 G HN 0.513 nan 8.290 nan 0.000 0.531 197 G N -1.095 107.719 108.800 0.023 0.000 2.132 197 G HA2 0.053 4.012 3.960 -0.001 0.000 0.228 197 G HA3 0.053 4.012 3.960 -0.001 0.000 0.228 197 G C 0.664 175.586 174.900 0.037 0.000 1.000 197 G CA 0.114 45.230 45.100 0.026 0.000 0.693 197 G HN 1.018 nan 8.290 nan 0.000 0.515 198 G N -0.121 108.706 108.800 0.045 0.000 2.491 198 G HA2 0.483 4.442 3.960 -0.001 0.000 0.242 198 G HA3 0.483 4.442 3.960 -0.001 0.000 0.242 198 G C 0.435 175.366 174.900 0.051 0.000 1.266 198 G CA -0.264 44.876 45.100 0.066 0.000 0.844 198 G HN 0.285 nan 8.290 nan 0.000 0.571 199 K N 0.674 121.104 120.400 0.050 0.000 2.138 199 K HA 0.101 4.420 4.320 -0.001 0.000 0.251 199 K C 1.221 177.844 176.600 0.038 0.000 1.015 199 K CA -0.595 55.709 56.287 0.029 0.000 0.917 199 K CB 1.176 33.681 32.500 0.007 0.000 1.021 199 K HN 0.614 nan 8.250 nan 0.000 0.485 200 E N 1.627 121.844 120.200 0.027 0.000 2.153 200 E HA -0.222 4.127 4.350 -0.001 0.000 0.194 200 E C 1.507 178.130 176.600 0.038 0.000 0.988 200 E CA 1.497 57.916 56.400 0.032 0.000 0.811 200 E CB 0.079 29.792 29.700 0.022 0.000 0.746 200 E HN 0.596 nan 8.360 nan 0.000 0.466 201 E N 0.669 120.885 120.200 0.027 0.000 2.106 201 E HA -0.221 4.129 4.350 -0.001 0.000 0.192 201 E C 1.615 178.250 176.600 0.058 0.000 0.984 201 E CA 1.322 57.737 56.400 0.025 0.000 0.806 201 E CB -0.058 29.636 29.700 -0.009 0.000 0.750 201 E HN 0.482 nan 8.360 nan 0.000 0.458 202 E N 0.160 120.409 120.200 0.081 0.000 2.072 202 E HA -0.096 4.253 4.350 -0.001 0.000 0.190 202 E C 2.319 179.053 176.600 0.222 0.000 0.982 202 E CA 1.058 57.594 56.400 0.226 0.000 0.803 202 E CB 0.106 29.977 29.700 0.285 0.000 0.755 202 E HN 0.084 nan 8.360 nan 0.000 0.453 203 V N 1.670 121.661 119.914 0.128 0.000 2.287 203 V HA -0.310 3.809 4.120 -0.001 0.000 0.248 203 V C 2.374 178.521 176.094 0.089 0.000 1.053 203 V CA 1.967 64.320 62.300 0.089 0.000 1.027 203 V CB -0.757 31.102 31.823 0.060 0.000 0.646 203 V HN 0.335 nan 8.190 nan 0.000 0.447 204 A N -0.452 122.419 122.820 0.084 0.000 1.908 204 A HA -0.268 4.051 4.320 -0.001 0.000 0.218 204 A C 2.289 179.933 177.584 0.100 0.000 1.181 204 A CA 2.128 54.211 52.037 0.077 0.000 0.627 204 A CB -0.457 18.579 19.000 0.061 0.000 0.818 204 A HN 0.557 nan 8.150 nan 0.000 0.445 205 K N -0.596 119.886 120.400 0.137 0.000 2.097 205 K HA 0.002 4.321 4.320 -0.001 0.000 0.205 205 K C 1.795 178.496 176.600 0.169 0.000 1.050 205 K CA 1.258 57.647 56.287 0.169 0.000 0.938 205 K CB -0.320 32.333 32.500 0.254 0.000 0.718 205 K HN 0.460 nan 8.250 nan 0.000 0.442 206 L N 0.509 121.815 121.223 0.138 0.000 2.141 206 L HA -0.144 4.195 4.340 -0.001 0.000 0.209 206 L C 2.379 179.337 176.870 0.148 0.000 1.094 206 L CA 1.116 56.017 54.840 0.103 0.000 0.763 206 L CB -0.247 41.815 42.059 0.005 0.000 0.908 206 L HN 0.119 nan 8.230 nan 0.000 0.437 207 R N 0.106 120.668 120.500 0.103 0.000 2.081 207 R HA -0.159 4.181 4.340 -0.001 0.000 0.235 207 R C 2.278 178.626 176.300 0.080 0.000 1.131 207 R CA 1.272 57.419 56.100 0.079 0.000 0.960 207 R CB -0.242 30.094 30.300 0.061 0.000 0.856 207 R HN 0.356 nan 8.270 nan 0.000 0.436 208 K N 0.015 120.470 120.400 0.092 0.000 2.057 208 K HA -0.154 4.166 4.320 -0.001 0.000 0.207 208 K C 1.931 178.571 176.600 0.066 0.000 1.049 208 K CA 1.365 57.694 56.287 0.070 0.000 0.931 208 K CB -0.311 32.234 32.500 0.075 0.000 0.714 208 K HN 0.068 nan 8.250 nan 0.000 0.440 209 F N 2.037 121.978 119.950 -0.015 0.000 2.065 209 F HA -0.280 4.246 4.527 -0.001 0.000 0.298 209 F C 2.214 177.985 175.800 -0.048 0.000 1.112 209 F CA 1.711 59.688 58.000 -0.040 0.000 1.212 209 F CB -0.505 38.462 39.000 -0.056 0.000 0.975 209 F HN -0.011 nan 8.300 nan 0.000 0.476 210 A N 0.424 123.212 122.820 -0.054 0.000 1.902 210 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 210 A C 2.051 179.527 177.584 -0.181 0.000 1.181 210 A CA 1.814 53.753 52.037 -0.163 0.000 0.623 210 A CB -0.994 18.002 19.000 -0.007 0.000 0.818 210 A HN 0.532 nan 8.150 nan 0.000 0.443 211 N N -0.015 118.637 118.700 -0.080 0.000 2.104 211 N HA -0.149 4.591 4.740 -0.001 0.000 0.190 211 N C 1.679 177.135 175.510 -0.090 0.000 1.024 211 N CA 1.682 54.720 53.050 -0.018 0.000 0.853 211 N CB -0.884 37.638 38.487 0.058 0.000 1.008 211 N HN 0.547 nan 8.380 nan 0.000 0.424 212 C N 0.808 120.008 119.300 -0.167 0.000 2.446 212 C HA 0.016 4.476 4.460 -0.001 0.000 0.277 212 C C 2.630 177.439 174.990 -0.301 0.000 1.275 212 C CA 0.105 58.988 59.018 -0.226 0.000 1.727 212 C CB -1.111 26.494 27.740 -0.225 0.000 2.010 212 C HN 0.559 nan 8.230 nan 0.000 0.486 213 I N 0.130 120.453 120.570 -0.412 0.000 2.761 213 I HA 0.148 4.317 4.170 -0.001 0.000 0.261 213 I C 2.231 178.220 176.117 -0.214 0.000 1.198 213 I CA 1.716 62.787 61.300 -0.381 0.000 1.482 213 I CB -0.890 36.776 38.000 -0.556 0.000 1.100 213 I HN 0.190 nan 8.210 nan 0.000 0.445 214 G N 1.711 110.393 108.800 -0.197 0.000 2.394 214 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.214 214 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.214 214 G C 1.512 176.374 174.900 -0.063 0.000 1.176 214 G CA 0.681 45.707 45.100 -0.123 0.000 0.786 214 G HN 0.331 nan 8.290 nan 0.000 0.533 215 L N 0.259 121.430 121.223 -0.088 0.000 2.093 215 L HA 0.140 4.479 4.340 -0.001 0.000 0.208 215 L C 2.541 179.277 176.870 -0.224 0.000 1.085 215 L CA 1.192 55.980 54.840 -0.086 0.000 0.755 215 L CB -0.570 41.431 42.059 -0.096 0.000 0.904 215 L HN 0.205 nan 8.230 nan 0.000 0.435 216 L N -1.278 119.779 121.223 -0.275 0.000 2.042 216 L HA -0.254 4.085 4.340 -0.001 0.000 0.210 216 L C 2.329 179.055 176.870 -0.239 0.000 1.076 216 L CA 1.880 56.523 54.840 -0.328 0.000 0.749 216 L CB -0.892 40.984 42.059 -0.306 0.000 0.893 216 L HN 0.334 nan 8.230 nan 0.000 0.432 217 F N -0.273 119.530 119.950 -0.244 0.000 2.134 217 F HA -0.252 4.275 4.527 -0.001 0.000 0.299 217 F C 2.417 178.104 175.800 -0.188 0.000 1.097 217 F CA 1.822 59.710 58.000 -0.186 0.000 1.264 217 F CB -0.141 38.773 39.000 -0.142 0.000 1.001 217 F HN 0.197 nan 8.300 nan 0.000 0.479 218 Q N -0.115 119.651 119.800 -0.055 0.000 2.123 218 Q HA -0.094 4.246 4.340 -0.001 0.000 0.199 218 Q C 2.541 178.432 176.000 -0.181 0.000 0.966 218 Q CA 1.445 57.129 55.803 -0.199 0.000 0.845 218 Q CB -0.821 27.582 28.738 -0.557 0.000 0.907 218 Q HN 0.395 nan 8.270 nan 0.000 0.439 219 V N 0.571 120.299 119.914 -0.311 0.000 2.261 219 V HA -0.202 3.918 4.120 -0.001 0.000 0.246 219 V C 2.502 178.453 176.094 -0.238 0.000 1.047 219 V CA 1.405 63.456 62.300 -0.415 0.000 1.015 219 V CB -0.686 30.745 31.823 -0.653 0.000 0.642 219 V HN 0.082 nan 8.190 nan 0.000 0.446 220 V N 0.100 119.828 119.914 -0.309 0.000 2.392 220 V HA -0.290 3.829 4.120 -0.001 0.000 0.249 220 V C 2.336 178.267 176.094 -0.273 0.000 1.059 220 V CA 2.224 64.348 62.300 -0.292 0.000 1.051 220 V CB -0.670 30.933 31.823 -0.366 0.000 0.658 220 V HN 0.580 nan 8.190 nan 0.000 0.455 221 D N -0.222 119.972 120.400 -0.343 0.000 2.117 221 D HA -0.151 4.489 4.640 -0.001 0.000 0.198 221 D C 1.897 178.139 176.300 -0.095 0.000 0.982 221 D CA 1.273 55.115 54.000 -0.265 0.000 0.828 221 D CB -0.138 40.485 40.800 -0.295 0.000 0.967 221 D HN 0.415 nan 8.370 nan 0.000 0.464 222 D N 0.115 120.504 120.400 -0.019 0.000 2.144 222 D HA -0.071 4.568 4.640 -0.001 0.000 0.199 222 D C 2.248 178.572 176.300 0.040 0.000 0.984 222 D CA 0.325 54.368 54.000 0.072 0.000 0.834 222 D CB -0.152 40.782 40.800 0.224 0.000 0.955 222 D HN 0.298 nan 8.370 nan 0.000 0.465 223 I N 0.314 120.885 120.570 0.002 0.000 2.142 223 I HA -0.242 3.928 4.170 -0.001 0.000 0.240 223 I C 2.324 178.428 176.117 -0.021 0.000 1.078 223 I CA 0.741 62.037 61.300 -0.006 0.000 1.343 223 I CB -0.182 37.795 38.000 -0.038 0.000 1.046 223 I HN -0.013 nan 8.210 nan 0.000 0.405 224 L N 0.236 121.427 121.223 -0.053 0.000 2.079 224 L HA -0.263 4.077 4.340 -0.001 0.000 0.210 224 L C 2.104 178.960 176.870 -0.024 0.000 1.081 224 L CA 1.219 56.029 54.840 -0.049 0.000 0.752 224 L CB -0.788 41.221 42.059 -0.082 0.000 0.896 224 L HN 0.279 nan 8.230 nan 0.000 0.433 225 D N -0.450 119.941 120.400 -0.013 0.000 2.182 225 D HA -0.141 4.499 4.640 -0.001 0.000 0.201 225 D C 2.246 178.553 176.300 0.012 0.000 0.986 225 D CA 1.005 55.009 54.000 0.006 0.000 0.847 225 D CB -0.004 40.808 40.800 0.021 0.000 0.942 225 D HN 0.127 nan 8.370 nan 0.000 0.467 226 V N 0.565 120.487 119.914 0.013 0.000 2.256 226 V HA -0.183 3.937 4.120 -0.001 0.000 0.240 226 V C 2.369 178.469 176.094 0.009 0.000 1.036 226 V CA 1.708 64.018 62.300 0.016 0.000 1.008 226 V CB -0.753 31.084 31.823 0.023 0.000 0.648 226 V HN 0.188 nan 8.190 nan 0.000 0.453 227 T N 1.593 116.149 114.554 0.003 0.000 2.469 227 T HA -0.190 4.160 4.350 -0.001 0.000 0.254 227 T C 0.936 175.636 174.700 0.000 0.000 1.214 227 T CA 1.847 63.947 62.100 -0.000 0.000 1.202 227 T CB -0.361 68.502 68.868 -0.008 0.000 0.864 227 T HN 0.507 nan 8.240 nan 0.000 0.408 246 T N 1.510 116.065 114.554 0.002 0.000 2.824 246 T HA 0.602 4.952 4.350 -0.001 0.000 0.280 246 T C 0.142 174.821 174.700 -0.034 0.000 0.995 246 T CA -0.490 61.595 62.100 -0.025 0.000 1.009 246 T CB 1.555 70.398 68.868 -0.041 0.000 0.955 246 T HN 0.548 nan 8.240 nan 0.000 0.452 247 T N -0.415 114.111 114.554 -0.047 0.000 2.864 247 T HA 0.458 4.808 4.350 -0.001 0.000 0.299 247 T C 0.354 175.004 174.700 -0.084 0.000 1.166 247 T CA -0.828 61.255 62.100 -0.029 0.000 1.007 247 T CB 0.808 69.709 68.868 0.056 0.000 1.219 247 T HN 0.379 nan 8.240 nan 0.000 0.506 248 Y N 0.702 121.073 120.300 0.118 0.000 2.165 248 Y HA 0.078 4.627 4.550 -0.001 0.000 0.286 248 Y C -0.757 175.181 175.900 0.064 0.000 1.155 248 Y CA 1.502 59.666 58.100 0.106 0.000 1.164 248 Y CB -1.916 36.632 38.460 0.145 0.000 0.978 248 Y HN 0.522 nan 8.280 nan 0.000 0.513 249 P HA -0.154 nan 4.420 nan 0.000 0.217 249 P C 1.001 178.339 177.300 0.063 0.000 1.150 249 P CA 1.955 65.120 63.100 0.108 0.000 0.832 249 P CB 0.000 31.752 31.700 0.086 0.000 0.787 250 K N -1.018 119.408 120.400 0.044 0.000 2.283 250 K HA -0.002 4.317 4.320 -0.001 0.000 0.202 250 K C 1.811 178.417 176.600 0.010 0.000 1.048 250 K CA 0.876 57.175 56.287 0.020 0.000 0.948 250 K CB -0.313 32.192 32.500 0.008 0.000 0.742 250 K HN 0.194 nan 8.250 nan 0.000 0.458 251 L N -0.004 121.225 121.223 0.010 0.000 2.253 251 L HA 0.105 4.444 4.340 -0.001 0.000 0.205 251 L C 1.911 178.791 176.870 0.017 0.000 1.078 251 L CA 0.691 55.531 54.840 0.000 0.000 0.805 251 L CB 0.090 42.131 42.059 -0.030 0.000 0.963 251 L HN 0.176 nan 8.230 nan 0.000 0.459 252 I N -4.008 116.590 120.570 0.046 0.000 4.442 252 I HA 0.545 4.714 4.170 -0.001 0.000 0.331 252 I C 0.546 176.689 176.117 0.044 0.000 1.364 252 I CA -0.252 61.069 61.300 0.035 0.000 1.207 252 I CB 0.673 38.689 38.000 0.028 0.000 1.298 252 I HN 0.088 nan 8.210 nan 0.000 0.463 253 G N 1.404 110.237 108.800 0.055 0.000 2.712 253 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.686 253 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.686 253 G C 0.071 175.009 174.900 0.063 0.000 1.321 253 G CA -0.401 44.729 45.100 0.049 0.000 0.813 253 G HN -0.013 nan 8.290 nan 0.000 0.599 254 V N 0.903 120.848 119.914 0.052 0.000 2.332 254 V HA -0.166 3.953 4.120 -0.001 0.000 0.248 254 V C 2.647 178.768 176.094 0.044 0.000 1.055 254 V CA 2.999 65.329 62.300 0.050 0.000 1.038 254 V CB -0.677 31.167 31.823 0.034 0.000 0.651 254 V HN 0.855 nan 8.190 nan 0.000 0.450 255 E N -0.157 120.064 120.200 0.036 0.000 2.038 255 E HA -0.231 4.118 4.350 -0.001 0.000 0.195 255 E C 2.310 178.934 176.600 0.040 0.000 1.000 255 E CA 1.182 57.601 56.400 0.031 0.000 0.803 255 E CB -0.028 29.687 29.700 0.024 0.000 0.750 255 E HN 0.374 nan 8.360 nan 0.000 0.448 256 K N 0.176 120.602 120.400 0.044 0.000 2.217 256 K HA 0.015 4.334 4.320 -0.001 0.000 0.202 256 K C 2.183 178.836 176.600 0.087 0.000 1.051 256 K CA 0.528 56.844 56.287 0.048 0.000 0.952 256 K CB -0.189 32.325 32.500 0.024 0.000 0.736 256 K HN -0.027 nan 8.250 nan 0.000 0.453 257 S N 1.276 117.036 115.700 0.100 0.000 2.382 257 S HA -0.079 4.391 4.470 -0.001 0.000 0.228 257 S C 1.796 176.445 174.600 0.083 0.000 1.027 257 S CA 1.193 59.474 58.200 0.134 0.000 0.991 257 S CB 0.008 63.287 63.200 0.132 0.000 0.823 257 S HN 0.331 nan 8.310 nan 0.000 0.469 258 K N 1.028 121.456 120.400 0.047 0.000 2.057 258 K HA -0.096 4.223 4.320 -0.001 0.000 0.206 258 K C 2.290 178.904 176.600 0.025 0.000 1.050 258 K CA 1.156 57.452 56.287 0.013 0.000 0.935 258 K CB -0.137 32.373 32.500 0.015 0.000 0.715 258 K HN 0.441 nan 8.250 nan 0.000 0.439 259 E N 0.549 120.783 120.200 0.057 0.000 2.077 259 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 259 E C 1.879 178.547 176.600 0.113 0.000 0.989 259 E CA 0.988 57.428 56.400 0.066 0.000 0.800 259 E CB -0.103 29.635 29.700 0.064 0.000 0.746 259 E HN 0.183 nan 8.360 nan 0.000 0.452 260 F N 1.476 121.391 119.950 -0.058 0.000 2.095 260 F HA -0.128 4.399 4.527 -0.001 0.000 0.298 260 F C 2.146 177.873 175.800 -0.123 0.000 1.104 260 F CA 1.530 59.481 58.000 -0.082 0.000 1.232 260 F CB -1.021 37.922 39.000 -0.096 0.000 0.987 260 F HN 0.108 nan 8.300 nan 0.000 0.475 261 A N 0.127 122.846 122.820 -0.167 0.000 1.883 261 A HA -0.234 4.086 4.320 -0.001 0.000 0.217 261 A C 2.089 179.521 177.584 -0.254 0.000 1.186 261 A CA 2.088 53.933 52.037 -0.321 0.000 0.624 261 A CB -1.125 17.726 19.000 -0.249 0.000 0.822 261 A HN 0.457 nan 8.150 nan 0.000 0.444 262 D N -0.600 119.718 120.400 -0.137 0.000 2.123 262 D HA -0.137 4.502 4.640 -0.001 0.000 0.196 262 D C 2.218 178.463 176.300 -0.090 0.000 0.992 262 D CA 1.301 55.242 54.000 -0.099 0.000 0.833 262 D CB -0.321 40.465 40.800 -0.023 0.000 0.954 262 D HN 0.493 nan 8.370 nan 0.000 0.455 263 R N 0.091 120.556 120.500 -0.059 0.000 2.092 263 R HA 0.027 4.366 4.340 -0.001 0.000 0.231 263 R C 2.620 178.859 176.300 -0.102 0.000 1.119 263 R CA 0.411 56.491 56.100 -0.034 0.000 0.970 263 R CB -0.271 30.061 30.300 0.053 0.000 0.864 263 R HN 0.195 nan 8.270 nan 0.000 0.440 264 L N 0.861 121.950 121.223 -0.223 0.000 2.017 264 L HA -0.215 4.125 4.340 -0.001 0.000 0.208 264 L C 2.310 179.045 176.870 -0.224 0.000 1.073 264 L CA 1.207 55.875 54.840 -0.286 0.000 0.745 264 L CB -0.510 41.255 42.059 -0.490 0.000 0.894 264 L HN 0.218 nan 8.230 nan 0.000 0.432 265 N N 0.585 119.148 118.700 -0.230 0.000 2.084 265 N HA -0.239 4.501 4.740 -0.001 0.000 0.190 265 N C 1.959 177.403 175.510 -0.111 0.000 1.030 265 N CA 1.495 54.426 53.050 -0.198 0.000 0.849 265 N CB -0.118 38.218 38.487 -0.251 0.000 1.012 265 N HN 0.169 nan 8.380 nan 0.000 0.423 266 R N 0.242 120.691 120.500 -0.085 0.000 2.081 266 R HA -0.141 4.198 4.340 -0.001 0.000 0.235 266 R C 1.870 178.156 176.300 -0.024 0.000 1.131 266 R CA 1.664 57.741 56.100 -0.039 0.000 0.960 266 R CB -0.315 29.970 30.300 -0.025 0.000 0.856 266 R HN 0.162 nan 8.270 nan 0.000 0.436 267 E N 0.389 120.567 120.200 -0.036 0.000 2.072 267 E HA -0.093 4.257 4.350 -0.001 0.000 0.191 267 E C 1.758 178.362 176.600 0.008 0.000 0.985 267 E CA 1.566 57.957 56.400 -0.015 0.000 0.801 267 E CB -0.192 29.492 29.700 -0.027 0.000 0.750 267 E HN 0.472 nan 8.360 nan 0.000 0.452 268 A N 0.547 123.355 122.820 -0.020 0.000 1.865 268 A HA -0.279 4.041 4.320 -0.001 0.000 0.217 268 A C 2.163 179.885 177.584 0.231 0.000 1.191 268 A CA 1.926 54.002 52.037 0.064 0.000 0.623 268 A CB -0.711 18.203 19.000 -0.142 0.000 0.826 268 A HN 0.362 nan 8.150 nan 0.000 0.444 269 Q N -1.252 118.620 119.800 0.120 0.000 2.124 269 Q HA -0.231 4.109 4.340 -0.001 0.000 0.202 269 Q C 2.051 178.073 176.000 0.037 0.000 0.977 269 Q CA 1.569 57.421 55.803 0.082 0.000 0.850 269 Q CB -0.158 28.596 28.738 0.026 0.000 0.901 269 Q HN 0.752 nan 8.270 nan 0.000 0.429 270 E N 0.568 120.783 120.200 0.026 0.000 2.160 270 E HA -0.193 4.156 4.350 -0.001 0.000 0.195 270 E C 1.850 178.450 176.600 -0.000 0.000 0.991 270 E CA 1.013 57.411 56.400 -0.004 0.000 0.810 270 E CB 0.143 29.846 29.700 0.005 0.000 0.742 270 E HN 0.211 nan 8.360 nan 0.000 0.466 271 Q N -0.473 119.367 119.800 0.066 0.000 2.291 271 Q HA -0.050 4.290 4.340 -0.001 0.000 0.205 271 Q C 1.737 177.822 176.000 0.142 0.000 0.970 271 Q CA 0.834 56.702 55.803 0.108 0.000 0.876 271 Q CB 0.033 28.877 28.738 0.178 0.000 0.935 271 Q HN 0.410 nan 8.270 nan 0.000 0.455 272 L N -0.413 120.856 121.223 0.078 0.000 2.607 272 L HA 0.112 4.451 4.340 -0.001 0.000 0.228 272 L C 1.886 178.826 176.870 0.117 0.000 1.123 272 L CA -0.159 54.766 54.840 0.143 0.000 0.890 272 L CB -0.185 41.810 42.059 -0.105 0.000 1.103 272 L HN 0.093 nan 8.230 nan 0.000 0.468 273 L N 0.075 121.235 121.223 -0.104 0.000 2.081 273 L HA -0.244 4.096 4.340 -0.001 0.000 0.212 273 L C 2.136 178.815 176.870 -0.319 0.000 1.080 273 L CA 1.281 55.958 54.840 -0.273 0.000 0.754 273 L CB -0.511 41.260 42.059 -0.482 0.000 0.893 273 L HN 0.517 nan 8.230 nan 0.000 0.433 274 H N -1.970 117.061 119.070 -0.065 0.000 2.526 274 H HA 0.193 4.748 4.556 -0.001 0.000 0.274 274 H C 0.227 175.373 175.328 -0.303 0.000 0.999 274 H CA -0.224 55.707 56.048 -0.195 0.000 1.157 274 H CB -0.255 29.344 29.762 -0.271 0.000 1.407 274 H HN 0.136 nan 8.280 nan 0.000 0.568 275 F N 0.404 120.328 119.950 -0.044 0.000 2.375 275 F HA 0.186 4.713 4.527 -0.001 0.000 0.317 275 F C 1.373 177.137 175.800 -0.060 0.000 1.124 275 F CA -0.820 57.130 58.000 -0.085 0.000 1.050 275 F CB 0.512 39.467 39.000 -0.075 0.000 1.314 275 F HN 0.068 nan 8.300 nan 0.000 0.511 276 H N 2.011 121.210 119.070 0.215 0.000 3.004 276 H HA 0.039 4.595 4.556 -0.001 0.000 0.316 276 H C -1.600 173.797 175.328 0.115 0.000 1.014 276 H CA -1.172 54.956 56.048 0.133 0.000 1.454 276 H CB 0.582 30.417 29.762 0.122 0.000 1.472 276 H HN 0.215 nan 8.280 nan 0.000 0.571 277 P HA -0.175 nan 4.420 nan 0.000 0.216 277 P C 1.551 178.918 177.300 0.112 0.000 1.150 277 P CA 1.289 64.464 63.100 0.124 0.000 0.837 277 P CB 0.145 31.909 31.700 0.106 0.000 0.786 278 H N -0.304 118.804 119.070 0.063 0.000 2.428 278 H HA 0.062 4.618 4.556 -0.001 0.000 0.296 278 H C 1.974 177.315 175.328 0.021 0.000 1.062 278 H CA 1.097 57.165 56.048 0.033 0.000 1.350 278 H CB 0.288 30.067 29.762 0.029 0.000 1.403 278 H HN 0.010 nan 8.280 nan 0.000 0.533 279 R N -0.106 120.457 120.500 0.106 0.000 2.090 279 R HA 0.010 4.350 4.340 -0.001 0.000 0.228 279 R C 2.470 178.719 176.300 -0.085 0.000 1.110 279 R CA 0.859 56.981 56.100 0.037 0.000 0.973 279 R CB -0.028 30.355 30.300 0.139 0.000 0.869 279 R HN 0.200 nan 8.270 nan 0.000 0.440 280 A N 1.115 123.894 122.820 -0.069 0.000 2.014 280 A HA -0.004 4.315 4.320 -0.001 0.000 0.218 280 A C 2.301 179.760 177.584 -0.209 0.000 1.163 280 A CA 1.251 53.186 52.037 -0.171 0.000 0.652 280 A CB -0.403 18.552 19.000 -0.076 0.000 0.808 280 A HN 0.363 nan 8.150 nan 0.000 0.449 281 A N 0.853 123.557 122.820 -0.193 0.000 1.903 281 A HA -0.145 4.175 4.320 -0.001 0.000 0.219 281 A C 0.234 177.652 177.584 -0.277 0.000 1.191 281 A CA 2.158 54.061 52.037 -0.224 0.000 0.638 281 A CB -1.746 17.102 19.000 -0.255 0.000 0.823 281 A HN 0.471 nan 8.150 nan 0.000 0.451 282 P HA -0.077 nan 4.420 nan 0.000 0.218 282 P C 1.395 178.557 177.300 -0.229 0.000 1.149 282 P CA 0.774 63.609 63.100 -0.441 0.000 0.817 282 P CB -0.110 31.016 31.700 -0.956 0.000 0.785 283 L N -1.561 119.515 121.223 -0.245 0.000 2.109 283 L HA -0.084 4.256 4.340 -0.001 0.000 0.207 283 L C 2.381 179.190 176.870 -0.101 0.000 1.086 283 L CA 1.077 55.793 54.840 -0.208 0.000 0.760 283 L CB -0.697 41.007 42.059 -0.591 0.000 0.910 283 L HN -0.094 nan 8.230 nan 0.000 0.437 284 I N 0.098 120.566 120.570 -0.169 0.000 2.226 284 I HA -0.279 3.891 4.170 -0.001 0.000 0.245 284 I C 2.766 178.789 176.117 -0.157 0.000 1.100 284 I CA 1.251 62.492 61.300 -0.099 0.000 1.374 284 I CB -0.383 37.546 38.000 -0.118 0.000 1.057 284 I HN 0.190 nan 8.210 nan 0.000 0.413 285 A N 0.469 123.119 122.820 -0.284 0.000 1.969 285 A HA -0.183 4.137 4.320 -0.001 0.000 0.218 285 A C 2.230 179.331 177.584 -0.805 0.000 1.169 285 A CA 1.299 53.011 52.037 -0.542 0.000 0.635 285 A CB -0.675 17.942 19.000 -0.639 0.000 0.810 285 A HN 0.400 nan 8.150 nan 0.000 0.445 286 L N -0.214 120.694 121.223 -0.524 0.000 2.046 286 L HA -0.036 4.303 4.340 -0.001 0.000 0.208 286 L C 2.592 179.431 176.870 -0.051 0.000 1.077 286 L CA 2.192 56.902 54.840 -0.218 0.000 0.747 286 L CB -0.742 41.407 42.059 0.150 0.000 0.896 286 L HN 0.312 nan 8.230 nan 0.000 0.432 287 A N -0.305 122.506 122.820 -0.014 0.000 1.877 287 A HA -0.218 4.101 4.320 -0.001 0.000 0.216 287 A C 2.133 179.636 177.584 -0.136 0.000 1.186 287 A CA 1.876 53.880 52.037 -0.054 0.000 0.620 287 A CB -0.839 18.179 19.000 0.029 0.000 0.822 287 A HN 0.607 nan 8.150 nan 0.000 0.443 288 N N -1.453 117.168 118.700 -0.131 0.000 2.120 288 N HA -0.173 4.566 4.740 -0.001 0.000 0.188 288 N C 1.602 177.061 175.510 -0.084 0.000 1.024 288 N CA 1.714 54.697 53.050 -0.113 0.000 0.852 288 N CB -0.604 37.888 38.487 0.007 0.000 1.003 288 N HN 0.678 nan 8.380 nan 0.000 0.424 289 Y N 1.565 121.746 120.300 -0.198 0.000 2.181 289 Y HA -0.072 4.477 4.550 -0.001 0.000 0.288 289 Y C 2.212 178.077 175.900 -0.058 0.000 1.146 289 Y CA 1.344 59.388 58.100 -0.093 0.000 1.164 289 Y CB -0.333 38.065 38.460 -0.104 0.000 0.982 289 Y HN -0.026 nan 8.280 nan 0.000 0.515 290 I N -0.009 120.590 120.570 0.049 0.000 2.226 290 I HA -0.311 3.858 4.170 -0.001 0.000 0.245 290 I C 2.640 178.604 176.117 -0.255 0.000 1.100 290 I CA 1.187 62.476 61.300 -0.018 0.000 1.374 290 I CB -0.667 37.366 38.000 0.054 0.000 1.057 290 I HN 0.351 nan 8.210 nan 0.000 0.413 291 A N 0.119 122.711 122.820 -0.379 0.000 1.898 291 A HA -0.167 4.152 4.320 -0.001 0.000 0.216 291 A C 1.746 178.961 177.584 -0.616 0.000 1.181 291 A CA 1.403 53.073 52.037 -0.611 0.000 0.620 291 A CB -0.760 17.665 19.000 -0.960 0.000 0.819 291 A HN 0.535 nan 8.150 nan 0.000 0.442 292 Y N 0.725 120.899 120.300 -0.210 0.000 2.555 292 Y HA 0.168 4.717 4.550 -0.001 0.000 0.259 292 Y C 0.965 176.703 175.900 -0.272 0.000 1.179 292 Y CA -0.776 57.199 58.100 -0.208 0.000 1.230 292 Y CB 0.071 38.435 38.460 -0.160 0.000 1.146 292 Y HN 0.301 nan 8.280 nan 0.000 0.526 293 R N 0.396 120.724 120.500 -0.286 0.000 2.738 293 R HA 0.024 4.363 4.340 -0.001 0.000 0.268 293 R C -0.428 175.765 176.300 -0.178 0.000 1.062 293 R CA 0.109 55.993 56.100 -0.359 0.000 1.158 293 R CB 0.673 30.663 30.300 -0.517 0.000 1.046 293 R HN 0.174 nan 8.270 nan 0.000 0.493 294 D N -0.072 120.253 120.400 -0.125 0.000 2.346 294 D HA -0.004 4.635 4.640 -0.001 0.000 0.206 294 D C 0.126 176.390 176.300 -0.060 0.000 1.001 294 D CA 0.635 54.594 54.000 -0.068 0.000 0.871 294 D CB 0.174 40.952 40.800 -0.035 0.000 0.943 294 D HN 0.628 nan 8.370 nan 0.000 0.518 295 N N 0.000 118.660 118.700 -0.066 0.000 1.763 295 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 295 N CA 0.000 53.027 53.050 -0.038 0.000 0.885 295 N CB 0.000 38.492 38.487 0.009 0.000 1.341 295 N HN 0.000 nan 8.380 nan 0.000 0.667