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 1iw8_1_E DATA FIRST_RESID 7 DATA SEQUENCE GNDTTTKPDL YYLKNSEAIN SLALLPPPPA VGSIAFLNDQ AMYEQGRLLR DATA SEQUENCE NTERGKLAAE DANLSSGDVA NAFSGAFGSP ITEKDAPALH KLLTNMIEDA DATA SEQUENCE GDLATRSAKD HYMRIRPFAF YGVSTcNXXX XXXXSKNGSY PSGHTSTGWA DATA SEQUENCE TALVLAEINP QRQNEILKRG YELGQSRVIc GYHWQSDVDA ARVVGSAVVA DATA SEQUENCE TLHTNPAFQQ QLQKAKAEFA Q 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 7 G C 0.000 174.850 174.900 -0.084 0.000 0.946 7 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 8 N N 0.885 119.526 118.700 -0.098 0.000 2.344 8 N HA 0.390 5.130 4.740 -0.000 0.000 0.236 8 N C -0.060 175.079 175.510 -0.620 0.000 1.279 8 N CA 1.210 54.107 53.050 -0.255 0.000 0.882 8 N CB 0.717 39.130 38.487 -0.123 0.000 1.110 8 N HN 0.808 nan 8.380 nan 0.000 0.436 9 D N -1.813 118.037 120.400 -0.916 0.000 3.010 9 D HA -0.024 4.616 4.640 -0.000 0.000 0.353 9 D C 0.392 176.267 176.300 -0.710 0.000 1.415 9 D CA -0.518 52.824 54.000 -1.096 0.000 0.864 9 D CB 0.053 40.605 40.800 -0.414 0.000 1.445 9 D HN 0.319 nan 8.370 nan 0.000 0.516 10 T N -1.100 113.292 114.554 -0.269 0.000 2.803 10 T HA -0.124 4.225 4.350 -0.000 0.000 0.269 10 T C 1.606 176.272 174.700 -0.058 0.000 1.052 10 T CA 3.062 65.136 62.100 -0.044 0.000 1.136 10 T CB -0.832 68.064 68.868 0.047 0.000 0.864 10 T HN 0.578 nan 8.240 nan 0.000 0.467 11 T N -2.075 112.425 114.554 -0.091 0.000 3.160 11 T HA 0.088 4.438 4.350 -0.000 0.000 0.257 11 T C 1.472 176.133 174.700 -0.065 0.000 1.147 11 T CA 1.054 63.118 62.100 -0.060 0.000 1.064 11 T CB -0.132 68.704 68.868 -0.054 0.000 0.949 11 T HN 0.317 nan 8.240 nan 0.000 0.526 12 T N 0.550 115.047 114.554 -0.096 0.000 2.964 12 T HA 0.293 4.643 4.350 -0.000 0.000 0.250 12 T C 0.416 175.101 174.700 -0.024 0.000 0.982 12 T CA -0.209 61.850 62.100 -0.069 0.000 0.959 12 T CB 0.459 69.266 68.868 -0.102 0.000 1.141 12 T HN 0.297 nan 8.240 nan 0.000 0.494 13 K N 1.794 122.190 120.400 -0.005 0.000 3.157 13 K HA 0.209 4.528 4.320 -0.000 0.000 0.173 13 K C -2.412 174.255 176.600 0.111 0.000 1.127 13 K CA -1.336 55.003 56.287 0.087 0.000 0.849 13 K CB 1.924 34.549 32.500 0.207 0.000 1.038 13 K HN -0.013 nan 8.250 nan 0.000 0.603 14 P HA -0.190 nan 4.420 nan 0.000 0.224 14 P C -0.026 177.257 177.300 -0.029 0.000 1.142 14 P CA 1.192 64.302 63.100 0.016 0.000 0.778 14 P CB 0.381 32.084 31.700 0.006 0.000 0.764 15 D N -1.365 119.026 120.400 -0.016 0.000 2.367 15 D HA 0.057 4.697 4.640 -0.000 0.000 0.207 15 D C 1.499 177.737 176.300 -0.102 0.000 1.034 15 D CA 0.252 54.212 54.000 -0.066 0.000 0.861 15 D CB 0.389 41.172 40.800 -0.029 0.000 0.943 15 D HN 0.143 nan 8.370 nan 0.000 0.515 16 L N -0.595 120.601 121.223 -0.045 0.000 2.672 16 L HA 0.199 4.539 4.340 -0.000 0.000 0.236 16 L C -0.125 176.571 176.870 -0.290 0.000 1.092 16 L CA 0.424 55.171 54.840 -0.155 0.000 0.887 16 L CB -0.296 41.683 42.059 -0.134 0.000 1.168 16 L HN -0.073 nan 8.230 nan 0.000 0.502 17 Y N -3.102 117.115 120.300 -0.138 0.000 2.536 17 Y HA 0.299 4.850 4.550 0.002 0.000 0.347 17 Y C 0.440 176.254 175.900 -0.144 0.000 1.000 17 Y CA -0.622 57.420 58.100 -0.097 0.000 1.051 17 Y CB 1.617 40.059 38.460 -0.030 0.000 1.259 17 Y HN -0.188 nan 8.280 nan 0.000 0.468 18 Y N -0.147 120.254 120.300 0.169 0.000 2.558 18 Y HA 0.218 4.769 4.550 0.001 0.000 0.273 18 Y C 0.147 176.100 175.900 0.088 0.000 1.100 18 Y CA 0.149 58.314 58.100 0.109 0.000 1.276 18 Y CB 0.600 39.111 38.460 0.085 0.000 1.196 18 Y HN 0.301 nan 8.280 nan 0.000 0.527 19 L N 0.530 121.905 121.223 0.254 0.000 2.416 19 L HA 0.353 4.692 4.340 -0.000 0.000 0.263 19 L C -0.047 176.874 176.870 0.085 0.000 1.065 19 L CA -0.930 53.997 54.840 0.144 0.000 0.798 19 L CB 0.660 42.783 42.059 0.107 0.000 1.267 19 L HN -0.037 nan 8.230 nan 0.000 0.467 20 K N 0.534 120.957 120.400 0.037 0.000 2.166 20 K HA 0.327 4.647 4.320 -0.000 0.000 0.245 20 K C 0.796 177.388 176.600 -0.013 0.000 0.967 20 K CA -0.849 55.430 56.287 -0.012 0.000 0.863 20 K CB 1.090 33.585 32.500 -0.008 0.000 1.107 20 K HN 0.300 nan 8.250 nan 0.000 0.436 21 N N 0.839 119.513 118.700 -0.043 0.000 2.091 21 N HA -0.197 4.542 4.740 -0.000 0.000 0.193 21 N C 1.495 177.001 175.510 -0.006 0.000 1.021 21 N CA 2.033 55.068 53.050 -0.026 0.000 0.862 21 N CB -0.378 38.086 38.487 -0.039 0.000 1.018 21 N HN 0.621 nan 8.380 nan 0.000 0.429 22 S N 0.002 115.697 115.700 -0.008 0.000 2.547 22 S HA 0.004 4.473 4.470 -0.000 0.000 0.235 22 S C 1.213 175.815 174.600 0.004 0.000 0.980 22 S CA 0.581 58.779 58.200 -0.002 0.000 0.941 22 S CB -0.112 63.086 63.200 -0.004 0.000 0.763 22 S HN 0.377 nan 8.310 nan 0.000 0.532 23 E N 0.935 121.141 120.200 0.010 0.000 2.481 23 E HA 0.408 4.758 4.350 -0.000 0.000 0.198 23 E C 0.444 177.054 176.600 0.016 0.000 1.027 23 E CA -0.085 56.322 56.400 0.013 0.000 0.900 23 E CB 0.544 30.254 29.700 0.018 0.000 0.993 23 E HN 0.635 nan 8.360 nan 0.000 0.482 24 A N 1.501 124.333 122.820 0.021 0.000 2.371 24 A HA 0.228 4.548 4.320 -0.000 0.000 0.257 24 A C 0.198 177.793 177.584 0.018 0.000 1.089 24 A CA -0.419 51.634 52.037 0.027 0.000 0.794 24 A CB 0.312 19.334 19.000 0.036 0.000 1.029 24 A HN 0.073 nan 8.150 nan 0.000 0.488 25 I N 2.183 122.764 120.570 0.018 0.000 2.588 25 I HA -0.014 4.156 4.170 -0.000 0.000 0.283 25 I C 0.574 176.700 176.117 0.015 0.000 1.119 25 I CA 0.037 61.345 61.300 0.014 0.000 1.419 25 I CB 0.246 38.254 38.000 0.013 0.000 1.394 25 I HN 0.648 nan 8.210 nan 0.000 0.562 26 N N 4.342 123.049 118.700 0.011 0.000 2.605 26 N HA 0.003 4.743 4.740 -0.000 0.000 0.258 26 N C 1.169 176.689 175.510 0.016 0.000 1.156 26 N CA 0.062 53.117 53.050 0.009 0.000 1.008 26 N CB 0.554 39.041 38.487 0.001 0.000 1.354 26 N HN 0.575 nan 8.380 nan 0.000 0.509 27 S N 3.311 119.025 115.700 0.023 0.000 2.382 27 S HA -0.141 4.329 4.470 -0.000 0.000 0.228 27 S C 1.928 176.567 174.600 0.064 0.000 1.027 27 S CA 0.382 58.603 58.200 0.035 0.000 0.991 27 S CB -0.315 62.903 63.200 0.029 0.000 0.823 27 S HN 0.576 nan 8.310 nan 0.000 0.469 28 L N 0.905 122.156 121.223 0.046 0.000 2.079 28 L HA -0.079 4.261 4.340 -0.000 0.000 0.210 28 L C 2.729 179.617 176.870 0.029 0.000 1.081 28 L CA 1.705 56.563 54.840 0.030 0.000 0.752 28 L CB -0.738 41.261 42.059 -0.100 0.000 0.896 28 L HN 0.535 nan 8.230 nan 0.000 0.433 29 A N -1.244 121.582 122.820 0.010 0.000 2.132 29 A HA -0.018 4.302 4.320 -0.000 0.000 0.213 29 A C 2.083 179.685 177.584 0.030 0.000 1.154 29 A CA 0.318 52.362 52.037 0.010 0.000 0.753 29 A CB -0.104 18.892 19.000 -0.006 0.000 0.826 29 A HN 0.447 nan 8.150 nan 0.000 0.469 30 L N -0.691 120.556 121.223 0.039 0.000 2.130 30 L HA 0.155 4.495 4.340 -0.000 0.000 0.200 30 L C -0.037 176.867 176.870 0.057 0.000 1.075 30 L CA 0.505 55.369 54.840 0.039 0.000 0.768 30 L CB -0.102 41.975 42.059 0.030 0.000 0.933 30 L HN 0.217 nan 8.230 nan 0.000 0.451 31 L N 1.301 122.574 121.223 0.085 0.000 2.397 31 L HA 0.242 4.581 4.340 -0.000 0.000 0.271 31 L C -1.747 175.218 176.870 0.159 0.000 1.148 31 L CA -1.702 53.213 54.840 0.124 0.000 0.825 31 L CB -0.175 41.977 42.059 0.154 0.000 1.117 31 L HN 0.047 nan 8.230 nan 0.000 0.456 32 P HA 0.323 nan 4.420 nan 0.000 0.276 32 P C -2.751 174.582 177.300 0.054 0.000 1.252 32 P CA -1.419 61.731 63.100 0.083 0.000 0.802 32 P CB 0.054 31.779 31.700 0.042 0.000 1.035 33 P HA 0.210 nan 4.420 nan 0.000 0.272 33 P C -2.317 174.600 177.300 -0.638 0.000 1.240 33 P CA -1.392 61.467 63.100 -0.401 0.000 0.791 33 P CB -0.967 30.612 31.700 -0.201 0.000 0.978 34 P HA 0.259 nan 4.420 nan 0.000 0.274 34 P C -2.490 174.472 177.300 -0.564 0.000 1.237 34 P CA -1.594 60.842 63.100 -1.106 0.000 0.793 34 P CB -1.221 29.630 31.700 -1.415 0.000 0.977 35 P HA 0.122 nan 4.420 nan 0.000 0.264 35 P C -0.348 176.750 177.300 -0.337 0.000 1.193 35 P CA 0.405 63.355 63.100 -0.249 0.000 0.763 35 P CB 0.055 31.681 31.700 -0.122 0.000 0.810 36 A N 3.677 126.324 122.820 -0.289 0.000 2.316 36 A HA 0.350 4.670 4.320 -0.000 0.000 0.284 36 A C 0.093 177.423 177.584 -0.423 0.000 1.115 36 A CA -0.656 51.172 52.037 -0.349 0.000 0.812 36 A CB 0.471 19.337 19.000 -0.223 0.000 1.064 36 A HN 0.482 nan 8.150 nan 0.000 0.489 37 V N 2.855 122.385 119.914 -0.640 0.000 2.529 37 V HA 0.496 4.616 4.120 -0.000 0.000 0.292 37 V C 1.086 177.045 176.094 -0.225 0.000 1.028 37 V CA 1.651 63.555 62.300 -0.660 0.000 1.074 37 V CB 0.225 31.647 31.823 -0.668 0.000 0.958 37 V HN 2.283 nan 8.190 nan 0.000 0.481 38 G N 3.859 112.626 108.800 -0.055 0.000 2.229 38 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.189 38 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.189 38 G C 0.254 175.150 174.900 -0.007 0.000 1.000 38 G CA 0.334 45.421 45.100 -0.020 0.000 0.663 38 G HN 1.780 nan 8.290 nan 0.000 0.493 39 S N -0.371 115.327 115.700 -0.003 0.000 2.687 39 S HA 0.758 5.228 4.470 -0.000 0.000 0.283 39 S C 1.450 176.064 174.600 0.022 0.000 1.170 39 S CA -0.274 57.924 58.200 -0.003 0.000 1.008 39 S CB 1.812 64.992 63.200 -0.033 0.000 1.026 39 S HN 0.253 nan 8.310 nan 0.000 0.541 40 I N 0.971 121.541 120.570 0.001 0.000 2.353 40 I HA -0.067 4.103 4.170 -0.000 0.000 0.248 40 I C 2.820 178.928 176.117 -0.015 0.000 1.119 40 I CA 1.222 62.519 61.300 -0.005 0.000 1.417 40 I CB -0.790 37.205 38.000 -0.009 0.000 1.078 40 I HN 0.859 nan 8.210 nan 0.000 0.421 41 A N 0.926 123.738 122.820 -0.014 0.000 1.908 41 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 41 A C 2.226 179.790 177.584 -0.034 0.000 1.181 41 A CA 1.580 53.602 52.037 -0.025 0.000 0.627 41 A CB -0.963 18.018 19.000 -0.032 0.000 0.818 41 A HN 0.449 nan 8.150 nan 0.000 0.445 42 F N -0.044 119.792 119.950 -0.189 0.000 2.186 42 F HA -0.087 4.439 4.527 -0.000 0.000 0.299 42 F C 1.764 177.432 175.800 -0.219 0.000 1.090 42 F CA 1.295 59.123 58.000 -0.288 0.000 1.307 42 F CB -0.338 38.453 39.000 -0.349 0.000 1.019 42 F HN 0.182 nan 8.300 nan 0.000 0.489 43 L N 0.862 121.971 121.223 -0.189 0.000 2.127 43 L HA -0.240 4.100 4.340 -0.000 0.000 0.211 43 L C 2.043 178.792 176.870 -0.201 0.000 1.089 43 L CA 2.022 56.739 54.840 -0.205 0.000 0.757 43 L CB -1.222 40.799 42.059 -0.064 0.000 0.899 43 L HN 0.238 nan 8.230 nan 0.000 0.434 44 N N -0.961 117.650 118.700 -0.148 0.000 2.216 44 N HA -0.172 4.568 4.740 -0.000 0.000 0.183 44 N C 1.575 177.028 175.510 -0.096 0.000 1.017 44 N CA 1.179 54.175 53.050 -0.090 0.000 0.861 44 N CB -0.094 38.365 38.487 -0.047 0.000 0.986 44 N HN 0.273 nan 8.380 nan 0.000 0.428 45 D N 0.328 120.616 120.400 -0.187 0.000 2.123 45 D HA -0.146 4.493 4.640 -0.000 0.000 0.196 45 D C 1.780 178.067 176.300 -0.022 0.000 0.992 45 D CA 1.003 54.938 54.000 -0.110 0.000 0.833 45 D CB -0.155 40.462 40.800 -0.305 0.000 0.954 45 D HN 0.478 nan 8.370 nan 0.000 0.455 46 Q N 0.055 119.663 119.800 -0.319 0.000 2.084 46 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 46 Q C 2.214 178.283 176.000 0.115 0.000 0.978 46 Q CA 1.363 57.129 55.803 -0.062 0.000 0.844 46 Q CB -0.111 28.469 28.738 -0.264 0.000 0.898 46 Q HN 0.209 nan 8.270 nan 0.000 0.426 47 A N 0.680 123.511 122.820 0.018 0.000 1.933 47 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 47 A C 2.002 179.623 177.584 0.062 0.000 1.175 47 A CA 1.225 53.286 52.037 0.040 0.000 0.628 47 A CB -0.299 18.704 19.000 0.005 0.000 0.814 47 A HN 0.232 nan 8.150 nan 0.000 0.444 48 M N -1.830 117.819 119.600 0.080 0.000 2.296 48 M HA -0.057 4.423 4.480 -0.000 0.000 0.265 48 M C 2.042 178.407 176.300 0.108 0.000 1.064 48 M CA 1.043 56.393 55.300 0.085 0.000 1.109 48 M CB -1.449 31.211 32.600 0.100 0.000 1.396 48 M HN 0.693 nan 8.290 nan 0.000 0.430 49 Y N 1.658 121.993 120.300 0.059 0.000 2.242 49 Y HA -0.147 4.403 4.550 -0.001 0.000 0.291 49 Y C 2.089 177.959 175.900 -0.050 0.000 1.137 49 Y CA 1.519 59.632 58.100 0.022 0.000 1.181 49 Y CB 0.068 38.580 38.460 0.086 0.000 0.989 49 Y HN 0.179 nan 8.280 nan 0.000 0.527 50 E N 0.215 120.392 120.200 -0.038 0.000 2.072 50 E HA -0.230 4.120 4.350 -0.000 0.000 0.190 50 E C 2.057 178.559 176.600 -0.163 0.000 0.982 50 E CA 1.285 57.597 56.400 -0.147 0.000 0.803 50 E CB -0.396 29.304 29.700 -0.000 0.000 0.755 50 E HN 0.529 nan 8.360 nan 0.000 0.453 51 Q N 0.782 120.529 119.800 -0.088 0.000 2.084 51 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 51 Q C 2.106 178.038 176.000 -0.113 0.000 0.978 51 Q CA 2.055 57.813 55.803 -0.075 0.000 0.844 51 Q CB -0.832 27.886 28.738 -0.033 0.000 0.898 51 Q HN 0.272 nan 8.270 nan 0.000 0.426 52 G N 0.199 108.914 108.800 -0.142 0.000 2.418 52 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.217 52 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.217 52 G C 1.533 176.295 174.900 -0.231 0.000 1.158 52 G CA 0.714 45.717 45.100 -0.162 0.000 0.771 52 G HN 0.366 nan 8.290 nan 0.000 0.545 53 R N -0.161 120.122 120.500 -0.362 0.000 2.091 53 R HA 0.049 4.389 4.340 -0.000 0.000 0.238 53 R C 2.494 178.670 176.300 -0.206 0.000 1.136 53 R CA 1.057 56.942 56.100 -0.358 0.000 0.959 53 R CB -0.336 29.662 30.300 -0.504 0.000 0.856 53 R HN 0.388 nan 8.270 nan 0.000 0.437 54 L N 0.428 121.552 121.223 -0.164 0.000 2.376 54 L HA -0.128 4.211 4.340 -0.000 0.000 0.219 54 L C 1.817 178.634 176.870 -0.088 0.000 1.133 54 L CA 0.204 54.980 54.840 -0.106 0.000 0.816 54 L CB -0.134 41.876 42.059 -0.082 0.000 0.933 54 L HN 0.207 nan 8.230 nan 0.000 0.449 55 L N -0.573 120.592 121.223 -0.097 0.000 2.418 55 L HA 0.013 4.353 4.340 -0.000 0.000 0.218 55 L C 2.465 179.287 176.870 -0.079 0.000 1.125 55 L CA 1.136 55.930 54.840 -0.076 0.000 0.835 55 L CB -0.535 41.481 42.059 -0.071 0.000 0.953 55 L HN 0.071 nan 8.230 nan 0.000 0.454 56 R N -0.475 119.966 120.500 -0.100 0.000 2.170 56 R HA -0.154 4.186 4.340 -0.000 0.000 0.242 56 R C 1.243 177.500 176.300 -0.072 0.000 1.145 56 R CA 1.191 57.233 56.100 -0.095 0.000 0.984 56 R CB -0.203 30.030 30.300 -0.111 0.000 0.869 56 R HN 0.406 nan 8.270 nan 0.000 0.455 57 N N 0.088 118.751 118.700 -0.063 0.000 2.336 57 N HA -0.039 4.700 4.740 -0.000 0.000 0.189 57 N C 0.495 175.981 175.510 -0.040 0.000 1.113 57 N CA 0.617 53.639 53.050 -0.048 0.000 0.858 57 N CB 0.428 38.889 38.487 -0.043 0.000 0.970 57 N HN 0.299 nan 8.380 nan 0.000 0.471 58 T N -1.906 112.623 114.554 -0.042 0.000 2.852 58 T HA 0.245 4.595 4.350 -0.000 0.000 0.281 58 T C 1.268 175.948 174.700 -0.032 0.000 0.993 58 T CA -0.422 61.658 62.100 -0.033 0.000 0.933 58 T CB 1.382 70.230 68.868 -0.032 0.000 1.187 58 T HN -0.187 nan 8.240 nan 0.000 0.559 59 E N -0.052 120.133 120.200 -0.025 0.000 2.106 59 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 59 E C 2.222 178.806 176.600 -0.026 0.000 0.984 59 E CA 0.845 57.231 56.400 -0.023 0.000 0.806 59 E CB -0.300 29.390 29.700 -0.017 0.000 0.750 59 E HN 0.555 nan 8.360 nan 0.000 0.458 60 R N 0.839 121.324 120.500 -0.026 0.000 2.120 60 R HA -0.073 4.267 4.340 -0.000 0.000 0.234 60 R C 2.181 178.457 176.300 -0.040 0.000 1.123 60 R CA 1.660 57.744 56.100 -0.027 0.000 0.975 60 R CB -1.042 29.244 30.300 -0.023 0.000 0.866 60 R HN 0.208 nan 8.270 nan 0.000 0.446 61 G N 0.351 109.122 108.800 -0.048 0.000 2.422 61 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.218 61 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.218 61 G C 1.399 176.261 174.900 -0.063 0.000 1.140 61 G CA 0.738 45.799 45.100 -0.064 0.000 0.775 61 G HN 0.431 nan 8.290 nan 0.000 0.545 62 K N -0.174 120.197 120.400 -0.048 0.000 2.002 62 K HA -0.048 4.271 4.320 -0.000 0.000 0.209 62 K C 2.402 178.976 176.600 -0.044 0.000 1.048 62 K CA 1.244 57.505 56.287 -0.043 0.000 0.930 62 K CB -0.315 32.166 32.500 -0.031 0.000 0.714 62 K HN 0.214 nan 8.250 nan 0.000 0.438 63 L N 1.331 122.532 121.223 -0.038 0.000 2.042 63 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 63 L C 2.237 179.077 176.870 -0.050 0.000 1.076 63 L CA 2.138 56.956 54.840 -0.036 0.000 0.749 63 L CB -0.815 41.228 42.059 -0.027 0.000 0.893 63 L HN 0.290 nan 8.230 nan 0.000 0.432 64 A N -0.403 122.378 122.820 -0.064 0.000 1.883 64 A HA -0.166 4.153 4.320 -0.000 0.000 0.217 64 A C 2.484 179.993 177.584 -0.126 0.000 1.186 64 A CA 2.139 54.119 52.037 -0.095 0.000 0.624 64 A CB -1.304 17.630 19.000 -0.109 0.000 0.822 64 A HN 0.596 nan 8.150 nan 0.000 0.444 65 A N -0.322 122.431 122.820 -0.111 0.000 1.940 65 A HA -0.202 4.117 4.320 -0.000 0.000 0.219 65 A C 1.919 179.455 177.584 -0.079 0.000 1.176 65 A CA 1.777 53.748 52.037 -0.109 0.000 0.631 65 A CB -0.564 18.388 19.000 -0.080 0.000 0.814 65 A HN 0.671 nan 8.150 nan 0.000 0.446 66 E N -0.216 119.950 120.200 -0.056 0.000 2.072 66 E HA -0.174 4.175 4.350 -0.000 0.000 0.191 66 E C 1.379 177.961 176.600 -0.030 0.000 0.985 66 E CA 1.136 57.516 56.400 -0.034 0.000 0.801 66 E CB -0.206 29.480 29.700 -0.024 0.000 0.750 66 E HN 0.526 nan 8.360 nan 0.000 0.452 67 D N 0.470 120.845 120.400 -0.042 0.000 2.219 67 D HA -0.097 4.543 4.640 -0.000 0.000 0.205 67 D C 1.728 177.993 176.300 -0.059 0.000 0.970 67 D CA 0.972 54.957 54.000 -0.024 0.000 0.851 67 D CB -0.115 40.674 40.800 -0.018 0.000 0.943 67 D HN 0.145 nan 8.370 nan 0.000 0.488 68 A N 0.405 123.158 122.820 -0.110 0.000 2.119 68 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 68 A C 1.877 179.474 177.584 0.022 0.000 1.153 68 A CA 0.855 52.827 52.037 -0.109 0.000 0.692 68 A CB -0.613 18.205 19.000 -0.303 0.000 0.799 68 A HN 0.221 nan 8.150 nan 0.000 0.458 69 N N -0.878 117.823 118.700 0.002 0.000 2.416 69 N HA 0.058 4.797 4.740 -0.000 0.000 0.177 69 N C -0.613 174.917 175.510 0.034 0.000 1.036 69 N CA -0.299 52.764 53.050 0.022 0.000 0.901 69 N CB -0.061 38.433 38.487 0.011 0.000 0.976 69 N HN 0.244 nan 8.380 nan 0.000 0.444 70 L N 1.981 123.229 121.223 0.041 0.000 2.615 70 L HA -0.019 4.321 4.340 -0.000 0.000 0.271 70 L C 0.748 177.691 176.870 0.123 0.000 1.183 70 L CA 0.367 55.265 54.840 0.096 0.000 0.933 70 L CB 0.001 42.158 42.059 0.164 0.000 1.199 70 L HN 0.083 nan 8.230 nan 0.000 0.487 71 S N 1.282 117.049 115.700 0.111 0.000 2.693 71 S HA 0.333 4.803 4.470 -0.000 0.000 0.276 71 S C 1.350 176.039 174.600 0.147 0.000 1.192 71 S CA -0.345 57.922 58.200 0.111 0.000 0.994 71 S CB 1.176 64.418 63.200 0.069 0.000 1.012 71 S HN 0.527 nan 8.310 nan 0.000 0.550 72 S N 1.154 116.932 115.700 0.130 0.000 2.400 72 S HA -0.111 4.358 4.470 -0.000 0.000 0.234 72 S C 1.975 176.601 174.600 0.045 0.000 1.049 72 S CA 1.714 59.966 58.200 0.086 0.000 1.039 72 S CB -1.188 62.034 63.200 0.038 0.000 0.856 72 S HN 0.971 nan 8.310 nan 0.000 0.465 73 G N 1.205 110.032 108.800 0.045 0.000 2.484 73 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.218 73 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.218 73 G C 0.828 175.762 174.900 0.058 0.000 1.130 73 G CA 0.655 45.776 45.100 0.034 0.000 0.784 73 G HN 0.468 nan 8.290 nan 0.000 0.543 74 D N 0.300 120.749 120.400 0.082 0.000 2.349 74 D HA 0.025 4.665 4.640 -0.000 0.000 0.215 74 D C 2.513 178.875 176.300 0.104 0.000 1.016 74 D CA -0.006 54.051 54.000 0.096 0.000 0.870 74 D CB 0.412 41.267 40.800 0.092 0.000 0.917 74 D HN 0.183 nan 8.370 nan 0.000 0.524 75 V N 2.013 121.989 119.914 0.104 0.000 2.282 75 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 75 V C 2.711 178.929 176.094 0.205 0.000 1.057 75 V CA 2.050 64.430 62.300 0.132 0.000 1.032 75 V CB -0.760 31.105 31.823 0.071 0.000 0.645 75 V HN 0.210 nan 8.190 nan 0.000 0.447 76 A N 0.255 123.134 122.820 0.098 0.000 1.865 76 A HA -0.314 4.006 4.320 -0.000 0.000 0.217 76 A C 2.217 179.893 177.584 0.154 0.000 1.191 76 A CA 2.216 54.290 52.037 0.062 0.000 0.623 76 A CB -0.900 18.020 19.000 -0.133 0.000 0.826 76 A HN 0.614 nan 8.150 nan 0.000 0.444 77 N N 0.466 119.248 118.700 0.136 0.000 2.364 77 N HA -0.082 4.658 4.740 -0.000 0.000 0.183 77 N C 1.597 177.186 175.510 0.132 0.000 1.022 77 N CA 1.056 54.191 53.050 0.142 0.000 0.883 77 N CB -0.188 38.379 38.487 0.134 0.000 0.965 77 N HN 0.383 nan 8.380 nan 0.000 0.438 78 A N -0.619 122.273 122.820 0.121 0.000 2.239 78 A HA 0.015 4.335 4.320 -0.000 0.000 0.209 78 A C 1.046 178.582 177.584 -0.081 0.000 1.171 78 A CA 0.387 52.430 52.037 0.010 0.000 0.768 78 A CB -0.527 18.445 19.000 -0.047 0.000 0.790 78 A HN 0.321 nan 8.150 nan 0.000 0.478 79 F N -0.918 119.054 119.950 0.037 0.000 2.695 79 F HA 0.089 4.616 4.527 -0.001 0.000 0.303 79 F C 2.181 178.048 175.800 0.113 0.000 1.091 79 F CA 0.454 58.487 58.000 0.055 0.000 1.300 79 F CB 0.146 39.145 39.000 -0.003 0.000 1.071 79 F HN 0.101 nan 8.300 nan 0.000 0.578 80 S N 0.394 116.241 115.700 0.245 0.000 2.365 80 S HA -0.233 4.237 4.470 -0.000 0.000 0.225 80 S C 2.546 177.284 174.600 0.228 0.000 1.039 80 S CA 1.652 59.998 58.200 0.243 0.000 1.033 80 S CB -1.020 62.280 63.200 0.166 0.000 0.887 80 S HN 0.539 nan 8.310 nan 0.000 0.447 81 G N 1.266 110.158 108.800 0.152 0.000 2.446 81 G HA2 -0.078 3.881 3.960 -0.000 0.000 0.217 81 G HA3 -0.078 3.881 3.960 -0.000 0.000 0.217 81 G C 1.579 176.562 174.900 0.139 0.000 1.168 81 G CA 1.001 46.170 45.100 0.116 0.000 0.771 81 G HN 0.612 nan 8.290 nan 0.000 0.551 82 A N 0.040 122.963 122.820 0.171 0.000 1.898 82 A HA 0.135 4.455 4.320 -0.000 0.000 0.216 82 A C 2.212 179.942 177.584 0.243 0.000 1.181 82 A CA 1.359 53.511 52.037 0.192 0.000 0.620 82 A CB -0.529 18.609 19.000 0.230 0.000 0.819 82 A HN 0.386 nan 8.150 nan 0.000 0.442 83 F N -0.036 119.999 119.950 0.142 0.000 2.171 83 F HA 0.126 4.653 4.527 0.000 0.000 0.300 83 F C 1.831 177.700 175.800 0.116 0.000 1.090 83 F CA 1.686 59.752 58.000 0.109 0.000 1.293 83 F CB 0.174 39.239 39.000 0.110 0.000 1.013 83 F HN 0.416 nan 8.300 nan 0.000 0.486 84 G N -0.251 108.628 108.800 0.131 0.000 2.184 84 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.206 84 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.206 84 G C -0.068 174.888 174.900 0.094 0.000 0.995 84 G CA 0.129 45.256 45.100 0.044 0.000 0.651 84 G HN 0.840 nan 8.290 nan 0.000 0.511 85 S N -0.598 115.235 115.700 0.221 0.000 2.552 85 S HA 0.734 5.204 4.470 -0.000 0.000 0.272 85 S C -3.332 171.439 174.600 0.284 0.000 1.150 85 S CA -0.945 57.391 58.200 0.228 0.000 0.849 85 S CB 2.808 66.143 63.200 0.226 0.000 1.113 85 S HN 0.383 nan 8.310 nan 0.000 0.458 86 P HA 0.238 nan 4.420 nan 0.000 0.262 86 P C -0.831 176.569 177.300 0.167 0.000 1.199 86 P CA 0.050 63.244 63.100 0.158 0.000 0.763 86 P CB 0.097 31.860 31.700 0.104 0.000 0.790 87 I N 4.429 125.088 120.570 0.147 0.000 2.316 87 I HA 0.167 4.336 4.170 -0.000 0.000 0.286 87 I C 0.816 177.029 176.117 0.160 0.000 1.107 87 I CA 0.017 61.382 61.300 0.109 0.000 1.219 87 I CB 0.297 38.302 38.000 0.009 0.000 1.455 87 I HN 0.366 nan 8.210 nan 0.000 0.498 88 T N -0.810 113.814 114.554 0.117 0.000 2.901 88 T HA 0.273 4.623 4.350 -0.000 0.000 0.293 88 T C 0.715 175.324 174.700 -0.151 0.000 1.084 88 T CA -0.777 61.332 62.100 0.015 0.000 1.008 88 T CB 2.381 71.240 68.868 -0.014 0.000 1.170 88 T HN 0.496 nan 8.240 nan 0.000 0.509 89 E N 0.367 120.243 120.200 -0.540 0.000 2.153 89 E HA -0.187 4.162 4.350 -0.000 0.000 0.194 89 E C 1.357 177.861 176.600 -0.161 0.000 0.988 89 E CA 1.180 57.309 56.400 -0.453 0.000 0.811 89 E CB 0.015 29.397 29.700 -0.530 0.000 0.746 89 E HN 0.522 nan 8.360 nan 0.000 0.466 90 K N 0.614 120.942 120.400 -0.120 0.000 2.116 90 K HA -0.038 4.282 4.320 -0.000 0.000 0.203 90 K C 1.491 178.081 176.600 -0.017 0.000 1.052 90 K CA 1.392 57.647 56.287 -0.053 0.000 0.952 90 K CB 0.198 32.673 32.500 -0.041 0.000 0.729 90 K HN 0.158 nan 8.250 nan 0.000 0.446 91 D N -0.868 119.532 120.400 -0.001 0.000 2.346 91 D HA 0.112 4.752 4.640 -0.000 0.000 0.206 91 D C -0.280 176.055 176.300 0.057 0.000 1.001 91 D CA 0.514 54.534 54.000 0.033 0.000 0.871 91 D CB 0.729 41.561 40.800 0.052 0.000 0.943 91 D HN 0.104 nan 8.370 nan 0.000 0.518 92 A N 1.381 124.235 122.820 0.056 0.000 3.330 92 A HA 0.248 4.567 4.320 -0.000 0.000 0.256 92 A C -2.040 175.591 177.584 0.078 0.000 1.185 92 A CA -0.697 51.389 52.037 0.083 0.000 0.940 92 A CB 0.792 19.866 19.000 0.124 0.000 1.397 92 A HN -0.187 nan 8.150 nan 0.000 0.678 93 P HA -0.188 nan 4.420 nan 0.000 0.218 93 P C 1.542 178.885 177.300 0.072 0.000 1.148 93 P CA 1.907 65.037 63.100 0.050 0.000 0.822 93 P CB 0.276 31.986 31.700 0.017 0.000 0.784 94 A N -0.022 122.829 122.820 0.052 0.000 1.873 94 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 94 A C 2.256 179.852 177.584 0.020 0.000 1.186 94 A CA 1.502 53.559 52.037 0.033 0.000 0.616 94 A CB -1.590 17.426 19.000 0.027 0.000 0.823 94 A HN 0.189 nan 8.150 nan 0.000 0.442 95 L N -0.880 120.360 121.223 0.027 0.000 2.044 95 L HA -0.130 4.209 4.340 -0.000 0.000 0.205 95 L C 2.347 179.198 176.870 -0.032 0.000 1.075 95 L CA 2.527 57.349 54.840 -0.031 0.000 0.747 95 L CB -0.917 41.114 42.059 -0.045 0.000 0.903 95 L HN 0.623 nan 8.230 nan 0.000 0.435 96 H N -0.318 118.719 119.070 -0.055 0.000 2.422 96 H HA -0.165 4.391 4.556 -0.001 0.000 0.298 96 H C 2.009 177.318 175.328 -0.032 0.000 1.098 96 H CA 1.545 57.566 56.048 -0.044 0.000 1.315 96 H CB 0.362 30.111 29.762 -0.021 0.000 1.382 96 H HN 0.251 nan 8.280 nan 0.000 0.523 97 K N 0.761 121.206 120.400 0.075 0.000 2.116 97 K HA -0.085 4.235 4.320 -0.000 0.000 0.203 97 K C 2.389 178.989 176.600 -0.001 0.000 1.052 97 K CA 0.546 56.857 56.287 0.040 0.000 0.952 97 K CB -0.418 32.116 32.500 0.056 0.000 0.729 97 K HN 0.284 nan 8.250 nan 0.000 0.446 98 L N 1.594 122.815 121.223 -0.003 0.000 1.989 98 L HA -0.154 4.185 4.340 -0.000 0.000 0.211 98 L C 2.146 179.054 176.870 0.064 0.000 1.071 98 L CA 1.628 56.488 54.840 0.033 0.000 0.749 98 L CB -0.540 41.456 42.059 -0.105 0.000 0.890 98 L HN 0.114 nan 8.230 nan 0.000 0.431 99 L N -1.338 119.843 121.223 -0.070 0.000 2.141 99 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 99 L C 2.283 179.083 176.870 -0.118 0.000 1.094 99 L CA 1.454 56.233 54.840 -0.102 0.000 0.763 99 L CB -1.124 40.811 42.059 -0.207 0.000 0.908 99 L HN 0.272 nan 8.230 nan 0.000 0.437 100 T N -1.097 113.347 114.554 -0.184 0.000 2.857 100 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 100 T C 1.640 176.247 174.700 -0.154 0.000 1.048 100 T CA 1.377 63.367 62.100 -0.183 0.000 1.139 100 T CB -0.318 68.427 68.868 -0.205 0.000 0.874 100 T HN 0.349 nan 8.240 nan 0.000 0.455 101 N N 0.770 119.366 118.700 -0.173 0.000 2.515 101 N HA 0.039 4.779 4.740 -0.000 0.000 0.185 101 N C 1.676 176.950 175.510 -0.394 0.000 1.109 101 N CA 0.320 53.145 53.050 -0.376 0.000 0.903 101 N CB -0.056 38.032 38.487 -0.664 0.000 0.969 101 N HN 0.519 nan 8.380 nan 0.000 0.450 102 M N -2.328 117.237 119.600 -0.058 0.000 2.333 102 M HA 0.264 4.744 4.480 -0.000 0.000 0.257 102 M C 1.085 177.347 176.300 -0.064 0.000 1.078 102 M CA 0.076 55.433 55.300 0.094 0.000 1.005 102 M CB 0.055 32.834 32.600 0.298 0.000 1.444 102 M HN -0.053 nan 8.290 nan 0.000 0.496 103 I N 1.725 122.218 120.570 -0.129 0.000 2.113 103 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 103 I C 2.188 178.179 176.117 -0.210 0.000 1.057 103 I CA 1.546 62.756 61.300 -0.150 0.000 1.314 103 I CB -0.483 37.429 38.000 -0.146 0.000 1.022 103 I HN 0.425 nan 8.210 nan 0.000 0.408 104 E N 0.211 120.166 120.200 -0.409 0.000 2.435 104 E HA -0.101 4.249 4.350 -0.000 0.000 0.195 104 E C 1.493 177.850 176.600 -0.405 0.000 1.029 104 E CA 0.450 56.492 56.400 -0.597 0.000 0.865 104 E CB -0.189 28.677 29.700 -1.389 0.000 0.833 104 E HN 0.512 nan 8.360 nan 0.000 0.510 105 D N 0.971 121.236 120.400 -0.224 0.000 2.117 105 D HA -0.090 4.550 4.640 -0.000 0.000 0.198 105 D C 1.770 178.069 176.300 -0.002 0.000 0.982 105 D CA 1.333 55.337 54.000 0.007 0.000 0.828 105 D CB 0.172 41.006 40.800 0.056 0.000 0.967 105 D HN 0.151 nan 8.370 nan 0.000 0.464 106 A N 0.579 123.375 122.820 -0.039 0.000 1.903 106 A HA 0.149 4.469 4.320 -0.000 0.000 0.213 106 A C 2.303 179.878 177.584 -0.015 0.000 1.185 106 A CA 1.532 53.557 52.037 -0.020 0.000 0.628 106 A CB -0.694 18.291 19.000 -0.025 0.000 0.830 106 A HN 0.274 nan 8.150 nan 0.000 0.446 107 G N -0.781 107.995 108.800 -0.040 0.000 2.464 107 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.217 107 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.217 107 G C 1.222 176.130 174.900 0.014 0.000 1.138 107 G CA 1.483 46.574 45.100 -0.014 0.000 0.793 107 G HN 0.521 nan 8.290 nan 0.000 0.539 108 D N -0.401 120.006 120.400 0.012 0.000 3.105 108 D HA 0.089 4.729 4.640 -0.000 0.000 0.291 108 D C 2.531 178.900 176.300 0.114 0.000 1.218 108 D CA -0.136 53.913 54.000 0.082 0.000 1.029 108 D CB -0.425 40.458 40.800 0.139 0.000 1.207 108 D HN 0.116 nan 8.370 nan 0.000 0.437 109 L N 0.758 122.076 121.223 0.159 0.000 2.042 109 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 109 L C 2.374 179.289 176.870 0.075 0.000 1.076 109 L CA 1.499 56.420 54.840 0.135 0.000 0.749 109 L CB -0.519 41.640 42.059 0.167 0.000 0.893 109 L HN 0.102 nan 8.230 nan 0.000 0.432 110 A N -0.821 122.032 122.820 0.055 0.000 2.206 110 A HA -0.070 4.249 4.320 -0.000 0.000 0.211 110 A C 2.068 179.666 177.584 0.024 0.000 1.158 110 A CA 1.540 53.596 52.037 0.032 0.000 0.761 110 A CB -0.513 18.500 19.000 0.021 0.000 0.801 110 A HN 0.552 nan 8.150 nan 0.000 0.473 111 T N -4.590 109.985 114.554 0.034 0.000 2.954 111 T HA 0.127 4.477 4.350 -0.000 0.000 0.252 111 T C 1.689 176.423 174.700 0.056 0.000 0.983 111 T CA 0.468 62.585 62.100 0.028 0.000 0.941 111 T CB -0.206 68.675 68.868 0.021 0.000 1.141 111 T HN 0.308 nan 8.240 nan 0.000 0.500 112 R N 1.816 122.355 120.500 0.066 0.000 2.168 112 R HA -0.195 4.145 4.340 -0.000 0.000 0.242 112 R C 2.561 178.902 176.300 0.069 0.000 1.123 112 R CA 2.361 58.504 56.100 0.072 0.000 0.928 112 R CB -0.966 29.376 30.300 0.071 0.000 0.873 112 R HN 0.401 nan 8.270 nan 0.000 0.434 113 S N -0.956 114.776 115.700 0.052 0.000 2.368 113 S HA -0.246 4.223 4.470 -0.000 0.000 0.226 113 S C 1.927 176.558 174.600 0.052 0.000 1.044 113 S CA 1.832 60.053 58.200 0.036 0.000 1.062 113 S CB -0.468 62.741 63.200 0.016 0.000 0.931 113 S HN 0.595 nan 8.310 nan 0.000 0.440 114 A N 0.754 123.633 122.820 0.097 0.000 1.930 114 A HA 0.066 4.386 4.320 -0.000 0.000 0.215 114 A C 2.113 179.878 177.584 0.301 0.000 1.176 114 A CA 1.557 53.721 52.037 0.211 0.000 0.632 114 A CB -0.615 18.563 19.000 0.297 0.000 0.819 114 A HN 0.641 nan 8.150 nan 0.000 0.445 115 K N -0.205 120.321 120.400 0.209 0.000 2.032 115 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 115 K C 1.003 177.714 176.600 0.186 0.000 1.048 115 K CA 1.853 58.267 56.287 0.213 0.000 0.927 115 K CB -0.176 32.409 32.500 0.143 0.000 0.712 115 K HN 0.341 nan 8.250 nan 0.000 0.441 116 D N -1.079 119.397 120.400 0.127 0.000 2.277 116 D HA -0.105 4.534 4.640 -0.000 0.000 0.208 116 D C 1.648 177.985 176.300 0.062 0.000 0.962 116 D CA 0.882 54.934 54.000 0.088 0.000 0.865 116 D CB -0.031 40.809 40.800 0.065 0.000 0.939 116 D HN 0.416 nan 8.370 nan 0.000 0.510 117 H N -0.939 118.085 119.070 -0.076 0.000 2.384 117 H HA -0.043 4.512 4.556 -0.001 0.000 0.300 117 H C 1.250 176.440 175.328 -0.230 0.000 1.057 117 H CA 1.401 57.317 56.048 -0.220 0.000 1.370 117 H CB 0.046 29.554 29.762 -0.423 0.000 1.417 117 H HN 0.040 nan 8.280 nan 0.000 0.527 118 Y N -0.032 120.329 120.300 0.101 0.000 2.448 118 Y HA 0.132 4.682 4.550 0.000 0.000 0.289 118 Y C 1.005 176.912 175.900 0.011 0.000 1.114 118 Y CA 0.576 58.694 58.100 0.030 0.000 1.235 118 Y CB -0.040 38.499 38.460 0.132 0.000 1.045 118 Y HN 0.088 nan 8.280 nan 0.000 0.554 119 M N 0.991 120.707 119.600 0.193 0.000 2.169 119 M HA -0.314 4.165 4.480 -0.000 0.000 0.196 119 M C 0.163 176.546 176.300 0.139 0.000 0.355 119 M CA 0.622 56.000 55.300 0.130 0.000 0.396 119 M CB -1.185 31.447 32.600 0.053 0.000 1.125 119 M HN 0.234 nan 8.290 nan 0.000 0.939 120 R N 1.268 121.890 120.500 0.203 0.000 2.570 120 R HA 0.368 4.708 4.340 -0.000 0.000 0.277 120 R C 0.111 176.522 176.300 0.186 0.000 1.039 120 R CA -0.077 56.130 56.100 0.178 0.000 1.065 120 R CB 0.619 31.048 30.300 0.216 0.000 0.964 120 R HN 0.513 nan 8.270 nan 0.000 0.428 121 I N 3.903 124.578 120.570 0.174 0.000 2.696 121 I HA 0.053 4.222 4.170 -0.000 0.000 0.284 121 I C 0.197 176.457 176.117 0.238 0.000 1.129 121 I CA -0.002 61.391 61.300 0.155 0.000 1.410 121 I CB 0.448 38.551 38.000 0.173 0.000 1.399 121 I HN 0.658 nan 8.210 nan 0.000 0.579 122 R N 6.630 127.094 120.500 -0.059 0.000 2.532 122 R HA 0.291 4.630 4.340 -0.000 0.000 0.272 122 R C -1.884 174.109 176.300 -0.511 0.000 1.032 122 R CA -1.419 54.499 56.100 -0.303 0.000 1.089 122 R CB 0.296 30.303 30.300 -0.487 0.000 1.098 122 R HN 0.436 nan 8.270 nan 0.000 0.526 123 P HA -0.235 nan 4.420 nan 0.000 0.214 123 P C 1.133 178.299 177.300 -0.223 0.000 1.169 123 P CA 1.567 64.087 63.100 -0.966 0.000 0.908 123 P CB -0.133 31.012 31.700 -0.923 0.000 0.791 124 F N -0.125 119.817 119.950 -0.014 0.000 2.120 124 F HA -0.162 4.364 4.527 -0.001 0.000 0.300 124 F C 2.082 177.948 175.800 0.109 0.000 1.095 124 F CA 1.302 59.372 58.000 0.117 0.000 1.249 124 F CB -1.801 37.261 39.000 0.104 0.000 0.995 124 F HN -0.125 nan 8.300 nan 0.000 0.480 125 A N 0.447 122.808 122.820 -0.766 0.000 1.902 125 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 125 A C 2.203 179.720 177.584 -0.111 0.000 1.181 125 A CA 1.438 53.238 52.037 -0.396 0.000 0.623 125 A CB -1.609 17.067 19.000 -0.541 0.000 0.818 125 A HN 0.549 nan 8.150 nan 0.000 0.443 126 F N -0.740 119.077 119.950 -0.223 0.000 2.126 126 F HA -0.196 4.330 4.527 -0.001 0.000 0.299 126 F C 1.795 177.430 175.800 -0.275 0.000 1.096 126 F CA 1.776 59.654 58.000 -0.202 0.000 1.255 126 F CB -0.180 38.738 39.000 -0.137 0.000 0.997 126 F HN 0.310 nan 8.300 nan 0.000 0.479 127 Y N 0.120 120.503 120.300 0.139 0.000 2.466 127 Y HA 0.277 4.826 4.550 -0.001 0.000 0.272 127 Y C 1.711 177.639 175.900 0.047 0.000 1.169 127 Y CA 0.221 58.371 58.100 0.084 0.000 1.285 127 Y CB -0.274 38.262 38.460 0.126 0.000 1.078 127 Y HN 0.140 nan 8.280 nan 0.000 0.523 128 G N 1.274 110.160 108.800 0.144 0.000 2.341 128 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.292 128 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.292 128 G C -0.279 174.727 174.900 0.177 0.000 1.021 128 G CA 0.625 45.800 45.100 0.124 0.000 0.905 128 G HN 0.295 nan 8.290 nan 0.000 0.508 129 V N -0.642 119.423 119.914 0.252 0.000 3.126 129 V HA 0.896 5.016 4.120 -0.000 0.000 0.314 129 V C 0.971 177.211 176.094 0.242 0.000 1.138 129 V CA 0.318 62.749 62.300 0.219 0.000 1.034 129 V CB 2.081 34.040 31.823 0.227 0.000 1.075 129 V HN 1.194 nan 8.190 nan 0.000 0.442 130 S N 1.651 117.439 115.700 0.147 0.000 2.652 130 S HA 0.551 5.021 4.470 -0.000 0.000 0.267 130 S C 0.227 174.878 174.600 0.085 0.000 1.201 130 S CA 0.309 58.554 58.200 0.075 0.000 0.996 130 S CB 1.263 64.472 63.200 0.015 0.000 1.054 130 S HN 1.329 nan 8.310 nan 0.000 0.561 131 T N -2.878 111.668 114.554 -0.014 0.000 2.876 131 T HA 0.313 4.663 4.350 -0.000 0.000 0.277 131 T C 1.507 176.199 174.700 -0.014 0.000 0.997 131 T CA -0.205 61.916 62.100 0.035 0.000 0.966 131 T CB 0.374 69.313 68.868 0.117 0.000 1.312 131 T HN 1.243 nan 8.240 nan 0.000 0.598 132 c N 0.092 118.652 118.600 -0.067 0.000 2.514 132 c HA 0.343 4.912 4.570 -0.000 0.000 0.271 132 c C 0.824 174.866 174.090 -0.080 0.000 1.399 132 c CA -0.144 56.128 56.329 -0.096 0.000 1.765 132 c CB -2.066 40.355 42.510 -0.149 0.000 1.893 132 c HN 0.848 nan 8.230 nan 0.000 0.531 142 K N 1.191 121.619 120.400 0.046 0.000 2.525 142 K HA 0.278 4.598 4.320 -0.000 0.000 0.192 142 K C 0.131 176.690 176.600 -0.068 0.000 1.029 142 K CA 0.375 56.629 56.287 -0.054 0.000 1.029 142 K CB -0.248 32.215 32.500 -0.062 0.000 0.814 142 K HN 0.287 nan 8.250 nan 0.000 0.503 143 N N -1.007 117.700 118.700 0.011 0.000 3.294 143 N HA 0.172 4.911 4.740 -0.000 0.000 0.355 143 N C 0.338 175.909 175.510 0.101 0.000 1.497 143 N CA 0.106 53.188 53.050 0.054 0.000 0.707 143 N CB 0.742 39.261 38.487 0.054 0.000 1.732 143 N HN 0.009 nan 8.380 nan 0.000 0.640 144 G N 0.355 109.238 108.800 0.138 0.000 2.258 144 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.274 144 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.274 144 G C 0.842 175.880 174.900 0.229 0.000 1.021 144 G CA 1.153 46.357 45.100 0.173 0.000 0.798 144 G HN 0.481 nan 8.290 nan 0.000 0.507 145 S N -1.471 114.390 115.700 0.268 0.000 2.428 145 S HA 0.061 4.531 4.470 -0.000 0.000 0.230 145 S C 0.889 175.750 174.600 0.436 0.000 1.014 145 S CA 0.993 59.422 58.200 0.382 0.000 0.957 145 S CB -0.056 63.365 63.200 0.368 0.000 0.784 145 S HN 0.742 nan 8.310 nan 0.000 0.499 146 Y N 3.560 123.997 120.300 0.229 0.000 2.334 146 Y HA 0.534 5.083 4.550 -0.001 0.000 0.336 146 Y C -2.610 173.388 175.900 0.163 0.000 0.960 146 Y CA -2.663 55.534 58.100 0.162 0.000 1.164 146 Y CB 1.538 40.059 38.460 0.102 0.000 1.155 146 Y HN 0.130 nan 8.280 nan 0.000 0.478 147 P HA 0.137 nan 4.420 nan 0.000 0.284 147 P C -0.890 176.315 177.300 -0.157 0.000 1.287 147 P CA -0.646 62.206 63.100 -0.414 0.000 0.824 147 P CB 1.670 33.083 31.700 -0.479 0.000 1.180 148 S N -0.494 115.047 115.700 -0.265 0.000 2.455 148 S HA 0.276 4.746 4.470 -0.000 0.000 0.278 148 S C 1.740 176.298 174.600 -0.071 0.000 1.216 148 S CA 0.070 58.078 58.200 -0.319 0.000 1.055 148 S CB -0.816 61.932 63.200 -0.753 0.000 0.939 148 S HN 0.555 nan 8.310 nan 0.000 0.494 149 G N 3.407 112.247 108.800 0.067 0.000 2.402 149 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 149 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 149 G C 1.240 176.199 174.900 0.098 0.000 1.162 149 G CA 1.003 46.151 45.100 0.080 0.000 0.777 149 G HN 0.912 nan 8.290 nan 0.000 0.539 150 H N 0.584 119.708 119.070 0.089 0.000 2.319 150 H HA -0.064 4.492 4.556 -0.001 0.000 0.299 150 H C 2.730 178.105 175.328 0.078 0.000 1.092 150 H CA 2.251 58.360 56.048 0.102 0.000 1.302 150 H CB -0.245 29.617 29.762 0.166 0.000 1.373 150 H HN 0.261 nan 8.280 nan 0.000 0.497 151 T N -1.073 113.540 114.554 0.098 0.000 2.788 151 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 151 T C 2.259 176.974 174.700 0.024 0.000 1.044 151 T CA 1.374 63.488 62.100 0.024 0.000 1.139 151 T CB -0.523 68.307 68.868 -0.063 0.000 0.867 151 T HN 0.357 nan 8.240 nan 0.000 0.454 152 S N 0.420 116.124 115.700 0.008 0.000 2.356 152 S HA -0.150 4.320 4.470 -0.000 0.000 0.223 152 S C 2.242 176.875 174.600 0.056 0.000 1.032 152 S CA 1.849 60.075 58.200 0.044 0.000 1.005 152 S CB -0.712 62.494 63.200 0.011 0.000 0.867 152 S HN 0.528 nan 8.310 nan 0.000 0.449 153 T N 0.825 115.372 114.554 -0.011 0.000 2.746 153 T HA 0.007 4.357 4.350 -0.000 0.000 0.267 153 T C 1.861 176.551 174.700 -0.017 0.000 1.039 153 T CA 1.301 63.375 62.100 -0.043 0.000 1.142 153 T CB -0.996 67.814 68.868 -0.097 0.000 0.866 153 T HN 0.568 nan 8.240 nan 0.000 0.444 154 G N -0.006 108.780 108.800 -0.023 0.000 2.418 154 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.217 154 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.217 154 G C 1.464 176.532 174.900 0.279 0.000 1.158 154 G CA 0.386 45.564 45.100 0.130 0.000 0.771 154 G HN 0.576 nan 8.290 nan 0.000 0.545 155 W N 1.398 122.715 121.300 0.028 0.000 2.418 155 W HA 0.094 4.753 4.660 -0.001 0.000 0.292 155 W C 2.537 179.055 176.519 -0.001 0.000 1.213 155 W CA 1.010 58.377 57.345 0.037 0.000 1.283 155 W CB 0.077 29.539 29.460 0.002 0.000 1.119 155 W HN 0.315 nan 8.180 nan 0.000 0.542 156 A N 0.500 123.328 122.820 0.013 0.000 1.902 156 A HA -0.185 4.134 4.320 -0.000 0.000 0.217 156 A C 1.871 179.339 177.584 -0.194 0.000 1.181 156 A CA 2.350 54.321 52.037 -0.111 0.000 0.623 156 A CB -1.261 17.714 19.000 -0.041 0.000 0.818 156 A HN 0.248 nan 8.150 nan 0.000 0.443 157 T N 0.351 114.795 114.554 -0.183 0.000 2.746 157 T HA -0.040 4.310 4.350 -0.000 0.000 0.267 157 T C 2.219 176.597 174.700 -0.536 0.000 1.039 157 T CA 1.602 63.509 62.100 -0.322 0.000 1.142 157 T CB -0.448 68.228 68.868 -0.319 0.000 0.866 157 T HN 0.598 nan 8.240 nan 0.000 0.444 158 A N 1.345 123.856 122.820 -0.515 0.000 1.902 158 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 158 A C 2.171 179.494 177.584 -0.435 0.000 1.181 158 A CA 1.175 52.913 52.037 -0.497 0.000 0.623 158 A CB -0.776 18.114 19.000 -0.184 0.000 0.818 158 A HN 0.329 nan 8.150 nan 0.000 0.443 159 L N -0.365 120.554 121.223 -0.506 0.000 2.042 159 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 159 L C 2.626 179.371 176.870 -0.208 0.000 1.076 159 L CA 1.423 56.027 54.840 -0.394 0.000 0.749 159 L CB -1.013 40.800 42.059 -0.410 0.000 0.893 159 L HN 0.225 nan 8.230 nan 0.000 0.432 160 V N -1.187 118.617 119.914 -0.182 0.000 2.270 160 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 160 V C 2.425 178.430 176.094 -0.148 0.000 1.043 160 V CA 1.030 63.280 62.300 -0.083 0.000 1.014 160 V CB -0.470 31.327 31.823 -0.043 0.000 0.645 160 V HN 0.257 nan 8.190 nan 0.000 0.447 161 L N 0.598 121.665 121.223 -0.260 0.000 2.079 161 L HA -0.125 4.214 4.340 -0.000 0.000 0.210 161 L C 2.499 179.318 176.870 -0.086 0.000 1.081 161 L CA 2.206 56.895 54.840 -0.251 0.000 0.752 161 L CB -1.108 40.689 42.059 -0.437 0.000 0.896 161 L HN 0.302 nan 8.230 nan 0.000 0.433 162 A N -1.322 121.430 122.820 -0.114 0.000 1.969 162 A HA -0.233 4.086 4.320 -0.000 0.000 0.218 162 A C 2.317 179.864 177.584 -0.062 0.000 1.169 162 A CA 1.576 53.572 52.037 -0.069 0.000 0.635 162 A CB -0.505 18.437 19.000 -0.096 0.000 0.810 162 A HN 0.548 nan 8.150 nan 0.000 0.445 163 E N -0.324 119.839 120.200 -0.062 0.000 2.208 163 E HA -0.080 4.269 4.350 -0.000 0.000 0.193 163 E C 1.672 178.236 176.600 -0.061 0.000 0.988 163 E CA 0.798 57.176 56.400 -0.035 0.000 0.828 163 E CB -0.142 29.569 29.700 0.019 0.000 0.763 163 E HN 0.678 nan 8.360 nan 0.000 0.478 164 I N 0.726 121.236 120.570 -0.101 0.000 2.480 164 I HA -0.096 4.074 4.170 -0.000 0.000 0.251 164 I C 1.185 177.083 176.117 -0.366 0.000 1.124 164 I CA 0.428 61.615 61.300 -0.188 0.000 1.444 164 I CB 0.209 38.098 38.000 -0.185 0.000 1.098 164 I HN 0.004 nan 8.210 nan 0.000 0.428 165 N N 0.792 119.326 118.700 -0.276 0.000 2.813 165 N HA 0.163 4.903 4.740 -0.000 0.000 0.282 165 N C -1.802 173.632 175.510 -0.126 0.000 1.748 165 N CA -2.093 50.750 53.050 -0.345 0.000 0.860 165 N CB 0.590 38.713 38.487 -0.606 0.000 1.204 165 N HN -0.045 nan 8.380 nan 0.000 0.490 166 P HA -0.201 nan 4.420 nan 0.000 0.217 166 P C 0.797 178.088 177.300 -0.016 0.000 1.148 166 P CA 1.207 64.290 63.100 -0.029 0.000 0.828 166 P CB 0.471 32.163 31.700 -0.013 0.000 0.783 167 Q N -0.394 119.400 119.800 -0.010 0.000 2.368 167 Q HA -0.095 4.244 4.340 -0.000 0.000 0.210 167 Q C 1.430 177.426 176.000 -0.007 0.000 0.982 167 Q CA 1.061 56.863 55.803 -0.000 0.000 0.884 167 Q CB -0.233 28.512 28.738 0.013 0.000 0.933 167 Q HN 0.488 nan 8.270 nan 0.000 0.460 168 R N 0.489 120.977 120.500 -0.020 0.000 2.629 168 R HA 0.082 4.422 4.340 -0.000 0.000 0.408 168 R C 1.649 177.964 176.300 0.024 0.000 1.057 168 R CA -0.036 56.063 56.100 -0.001 0.000 1.119 168 R CB 0.416 30.704 30.300 -0.020 0.000 1.403 168 R HN 0.343 nan 8.270 nan 0.000 0.576 169 Q N 0.446 120.253 119.800 0.012 0.000 2.112 169 Q HA -0.189 4.151 4.340 -0.000 0.000 0.206 169 Q C 0.969 176.995 176.000 0.043 0.000 0.987 169 Q CA 1.478 57.291 55.803 0.018 0.000 0.858 169 Q CB -0.230 28.508 28.738 -0.001 0.000 0.905 169 Q HN 0.185 nan 8.270 nan 0.000 0.420 170 N N 0.813 119.540 118.700 0.044 0.000 2.142 170 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 170 N C 1.544 177.101 175.510 0.078 0.000 1.023 170 N CA 1.567 54.651 53.050 0.057 0.000 0.852 170 N CB -0.084 38.427 38.487 0.039 0.000 0.998 170 N HN 0.352 nan 8.380 nan 0.000 0.424 171 E N 1.132 121.379 120.200 0.078 0.000 2.051 171 E HA -0.011 4.339 4.350 -0.000 0.000 0.192 171 E C 2.134 178.824 176.600 0.151 0.000 0.991 171 E CA 0.514 56.971 56.400 0.096 0.000 0.799 171 E CB -0.290 29.462 29.700 0.086 0.000 0.748 171 E HN 0.354 nan 8.360 nan 0.000 0.449 172 I N 0.005 120.683 120.570 0.180 0.000 2.142 172 I HA -0.254 3.915 4.170 -0.000 0.000 0.240 172 I C 1.886 178.180 176.117 0.294 0.000 1.078 172 I CA 0.640 62.109 61.300 0.282 0.000 1.343 172 I CB -0.200 37.921 38.000 0.201 0.000 1.046 172 I HN 0.133 nan 8.210 nan 0.000 0.405 173 L N 0.755 122.083 121.223 0.175 0.000 2.046 173 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 173 L C 2.414 179.495 176.870 0.353 0.000 1.077 173 L CA 1.791 56.747 54.840 0.193 0.000 0.747 173 L CB -1.078 41.061 42.059 0.133 0.000 0.896 173 L HN 0.148 nan 8.230 nan 0.000 0.432 174 K N -0.106 120.438 120.400 0.241 0.000 2.057 174 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 174 K C 2.291 179.029 176.600 0.231 0.000 1.049 174 K CA 1.404 57.815 56.287 0.206 0.000 0.931 174 K CB -0.183 32.380 32.500 0.105 0.000 0.714 174 K HN 0.074 nan 8.250 nan 0.000 0.440 175 R N -0.251 120.357 120.500 0.180 0.000 2.073 175 R HA -0.033 4.307 4.340 -0.000 0.000 0.234 175 R C 2.221 178.560 176.300 0.065 0.000 1.134 175 R CA 2.170 58.296 56.100 0.043 0.000 0.952 175 R CB -1.181 29.059 30.300 -0.100 0.000 0.850 175 R HN 0.319 nan 8.270 nan 0.000 0.433 176 G N -0.931 108.063 108.800 0.323 0.000 2.450 176 G HA2 -0.326 3.633 3.960 -0.000 0.000 0.220 176 G HA3 -0.326 3.633 3.960 -0.000 0.000 0.220 176 G C 1.338 176.533 174.900 0.491 0.000 1.130 176 G CA 0.930 46.331 45.100 0.503 0.000 0.760 176 G HN 0.482 nan 8.290 nan 0.000 0.557 177 Y N 1.211 121.743 120.300 0.386 0.000 2.263 177 Y HA 0.009 4.559 4.550 -0.000 0.000 0.292 177 Y C 2.713 178.673 175.900 0.100 0.000 1.130 177 Y CA 1.604 59.835 58.100 0.217 0.000 1.179 177 Y CB 0.207 38.774 38.460 0.178 0.000 0.998 177 Y HN 0.141 nan 8.280 nan 0.000 0.532 178 E N 0.278 120.667 120.200 0.315 0.000 2.204 178 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 178 E C 2.284 178.932 176.600 0.081 0.000 0.989 178 E CA 0.786 57.294 56.400 0.180 0.000 0.824 178 E CB -0.320 29.455 29.700 0.125 0.000 0.756 178 E HN 0.546 nan 8.360 nan 0.000 0.477 179 L N 0.082 121.350 121.223 0.075 0.000 2.083 179 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 179 L C 2.426 179.363 176.870 0.111 0.000 1.083 179 L CA 1.369 56.260 54.840 0.086 0.000 0.752 179 L CB -0.672 41.444 42.059 0.097 0.000 0.899 179 L HN 0.186 nan 8.230 nan 0.000 0.433 180 G N -1.128 107.699 108.800 0.045 0.000 2.404 180 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.215 180 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.215 180 G C 1.437 176.325 174.900 -0.019 0.000 1.174 180 G CA 0.115 45.209 45.100 -0.010 0.000 0.780 180 G HN 0.254 nan 8.290 nan 0.000 0.537 181 Q N 0.975 120.747 119.800 -0.047 0.000 2.234 181 Q HA -0.053 4.287 4.340 -0.000 0.000 0.206 181 Q C 2.815 178.814 176.000 -0.002 0.000 0.980 181 Q CA 1.173 56.971 55.803 -0.008 0.000 0.869 181 Q CB -0.614 28.153 28.738 0.047 0.000 0.912 181 Q HN 0.423 nan 8.270 nan 0.000 0.436 182 S N 0.650 116.347 115.700 -0.005 0.000 2.382 182 S HA -0.092 4.378 4.470 -0.000 0.000 0.228 182 S C 1.749 176.285 174.600 -0.106 0.000 1.027 182 S CA 0.773 58.941 58.200 -0.053 0.000 0.991 182 S CB 0.054 63.223 63.200 -0.051 0.000 0.823 182 S HN 0.306 nan 8.310 nan 0.000 0.469 183 R N 0.848 121.324 120.500 -0.040 0.000 2.148 183 R HA 0.073 4.413 4.340 -0.000 0.000 0.227 183 R C 2.090 178.401 176.300 0.019 0.000 1.103 183 R CA 0.613 56.699 56.100 -0.023 0.000 0.983 183 R CB -1.252 29.212 30.300 0.273 0.000 0.874 183 R HN 0.358 nan 8.270 nan 0.000 0.451 184 V N 1.184 121.122 119.914 0.041 0.000 2.407 184 V HA -0.121 3.999 4.120 -0.000 0.000 0.245 184 V C 2.333 178.416 176.094 -0.018 0.000 1.041 184 V CA 1.297 63.632 62.300 0.059 0.000 1.040 184 V CB -0.322 31.539 31.823 0.064 0.000 0.671 184 V HN 0.128 nan 8.190 nan 0.000 0.455 185 I N -0.716 119.814 120.570 -0.067 0.000 2.394 185 I HA -0.238 3.932 4.170 -0.000 0.000 0.251 185 I C 2.386 178.399 176.117 -0.172 0.000 1.136 185 I CA 1.261 62.491 61.300 -0.117 0.000 1.425 185 I CB -0.350 37.590 38.000 -0.100 0.000 1.079 185 I HN 0.372 nan 8.210 nan 0.000 0.425 186 c N 0.820 119.290 118.600 -0.216 0.000 2.539 186 c HA 0.264 4.834 4.570 -0.000 0.000 0.268 186 c C 1.940 175.905 174.090 -0.207 0.000 1.395 186 c CA 0.750 56.892 56.329 -0.311 0.000 1.757 186 c CB -1.482 40.675 42.510 -0.588 0.000 1.851 186 c HN 0.793 nan 8.230 nan 0.000 0.545 187 G N -0.818 107.947 108.800 -0.058 0.000 2.157 187 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.239 187 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.239 187 G C 0.533 175.641 174.900 0.346 0.000 0.982 187 G CA 0.533 45.745 45.100 0.188 0.000 0.650 187 G HN 0.632 nan 8.290 nan 0.000 0.527 188 Y N -0.260 120.052 120.300 0.021 0.000 2.475 188 Y HA 0.156 4.706 4.550 0.000 0.000 0.289 188 Y C 1.552 177.230 175.900 -0.371 0.000 1.121 188 Y CA 0.488 58.533 58.100 -0.093 0.000 1.257 188 Y CB 0.306 38.651 38.460 -0.191 0.000 1.026 188 Y HN 0.349 nan 8.280 nan 0.000 0.555 189 H N -2.415 116.737 119.070 0.135 0.000 3.016 189 H HA 0.101 4.657 4.556 -0.001 0.000 0.362 189 H C -1.509 173.822 175.328 0.006 0.000 1.233 189 H CA -1.461 54.616 56.048 0.049 0.000 1.124 189 H CB 0.752 30.598 29.762 0.140 0.000 1.850 189 H HN -0.004 nan 8.280 nan 0.000 0.549 190 W N 1.044 122.523 121.300 0.298 0.000 2.303 190 W HA 0.122 4.782 4.660 -0.001 0.000 0.334 190 W C 1.815 178.423 176.519 0.149 0.000 1.197 190 W CA -0.314 57.144 57.345 0.189 0.000 1.262 190 W CB 0.720 30.266 29.460 0.143 0.000 1.153 190 W HN 0.630 nan 8.180 nan 0.000 0.596 191 Q N 1.461 121.468 119.800 0.346 0.000 2.096 191 Q HA -0.264 4.076 4.340 -0.000 0.000 0.208 191 Q C 2.121 178.213 176.000 0.154 0.000 0.993 191 Q CA 2.999 58.913 55.803 0.185 0.000 0.862 191 Q CB -0.623 28.194 28.738 0.132 0.000 0.915 191 Q HN 0.544 nan 8.270 nan 0.000 0.416 192 S N -0.427 115.388 115.700 0.192 0.000 2.442 192 S HA -0.150 4.320 4.470 -0.000 0.000 0.236 192 S C 1.366 176.112 174.600 0.244 0.000 1.007 192 S CA 1.179 59.484 58.200 0.176 0.000 0.965 192 S CB -0.334 62.950 63.200 0.140 0.000 0.773 192 S HN 0.391 nan 8.310 nan 0.000 0.504 193 D N 1.785 122.356 120.400 0.285 0.000 2.117 193 D HA -0.060 4.579 4.640 -0.000 0.000 0.198 193 D C 2.325 178.575 176.300 -0.083 0.000 0.982 193 D CA 1.567 55.678 54.000 0.184 0.000 0.828 193 D CB -0.419 40.527 40.800 0.243 0.000 0.967 193 D HN 0.557 nan 8.370 nan 0.000 0.464 194 V N -0.733 119.136 119.914 -0.076 0.000 2.591 194 V HA -0.081 4.039 4.120 -0.000 0.000 0.249 194 V C 1.614 177.587 176.094 -0.203 0.000 1.053 194 V CA 1.340 63.536 62.300 -0.173 0.000 1.068 194 V CB -0.300 31.430 31.823 -0.155 0.000 0.689 194 V HN -0.154 nan 8.190 nan 0.000 0.462 195 D N 1.729 122.049 120.400 -0.134 0.000 2.117 195 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 195 D C 2.348 178.559 176.300 -0.148 0.000 0.987 195 D CA 2.026 55.937 54.000 -0.148 0.000 0.829 195 D CB -0.313 40.453 40.800 -0.055 0.000 0.961 195 D HN 0.596 nan 8.370 nan 0.000 0.460 196 A N 1.339 124.091 122.820 -0.114 0.000 1.902 196 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 196 A C 2.361 179.825 177.584 -0.199 0.000 1.181 196 A CA 2.293 54.233 52.037 -0.162 0.000 0.623 196 A CB -0.758 18.032 19.000 -0.349 0.000 0.818 196 A HN 0.239 nan 8.150 nan 0.000 0.443 197 A N -0.239 122.447 122.820 -0.223 0.000 1.978 197 A HA -0.194 4.125 4.320 -0.000 0.000 0.220 197 A C 2.206 179.707 177.584 -0.138 0.000 1.170 197 A CA 1.581 53.512 52.037 -0.177 0.000 0.636 197 A CB -0.461 18.432 19.000 -0.178 0.000 0.810 197 A HN 0.587 nan 8.150 nan 0.000 0.448 198 R N -0.849 119.504 120.500 -0.246 0.000 2.153 198 R HA 0.003 4.343 4.340 -0.000 0.000 0.218 198 R C 1.916 178.143 176.300 -0.122 0.000 1.072 198 R CA 1.102 56.971 56.100 -0.384 0.000 0.990 198 R CB -0.361 29.430 30.300 -0.848 0.000 0.889 198 R HN 0.426 nan 8.270 nan 0.000 0.452 199 V N 0.293 120.155 119.914 -0.086 0.000 2.270 199 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 199 V C 2.269 178.384 176.094 0.035 0.000 1.043 199 V CA 1.479 63.776 62.300 -0.006 0.000 1.014 199 V CB -0.337 31.474 31.823 -0.021 0.000 0.645 199 V HN 0.089 nan 8.190 nan 0.000 0.447 200 V N 0.899 120.814 119.914 0.003 0.000 2.407 200 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 200 V C 2.544 178.669 176.094 0.052 0.000 1.055 200 V CA 2.180 64.488 62.300 0.014 0.000 1.049 200 V CB -0.994 30.815 31.823 -0.023 0.000 0.662 200 V HN 0.633 nan 8.190 nan 0.000 0.455 201 G N -0.597 108.263 108.800 0.100 0.000 2.422 201 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 201 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 201 G C 1.868 176.876 174.900 0.180 0.000 1.140 201 G CA 1.195 46.390 45.100 0.159 0.000 0.775 201 G HN 0.636 nan 8.290 nan 0.000 0.545 202 S N 0.902 116.762 115.700 0.266 0.000 2.406 202 S HA 0.258 4.728 4.470 -0.000 0.000 0.228 202 S C 2.569 177.212 174.600 0.071 0.000 1.020 202 S CA 1.328 59.640 58.200 0.186 0.000 0.965 202 S CB -0.257 63.123 63.200 0.301 0.000 0.798 202 S HN 0.493 nan 8.310 nan 0.000 0.488 203 A N 1.339 124.196 122.820 0.062 0.000 1.898 203 A HA 0.091 4.410 4.320 -0.000 0.000 0.216 203 A C 2.408 179.991 177.584 -0.002 0.000 1.181 203 A CA 1.426 53.477 52.037 0.023 0.000 0.620 203 A CB -1.311 17.702 19.000 0.023 0.000 0.819 203 A HN 0.634 nan 8.150 nan 0.000 0.442 204 V N 0.018 119.931 119.914 -0.003 0.000 2.594 204 V HA -0.175 3.945 4.120 -0.000 0.000 0.253 204 V C 2.320 178.364 176.094 -0.083 0.000 1.069 204 V CA 2.147 64.428 62.300 -0.033 0.000 1.082 204 V CB -0.335 31.475 31.823 -0.022 0.000 0.680 204 V HN 0.327 nan 8.190 nan 0.000 0.469 205 V N 0.369 120.242 119.914 -0.068 0.000 2.515 205 V HA -0.158 3.961 4.120 -0.000 0.000 0.250 205 V C 2.741 178.827 176.094 -0.014 0.000 1.058 205 V CA 1.793 64.043 62.300 -0.084 0.000 1.064 205 V CB -1.028 30.767 31.823 -0.047 0.000 0.675 205 V HN 0.648 nan 8.190 nan 0.000 0.461 206 A N 0.133 122.930 122.820 -0.038 0.000 1.898 206 A HA -0.193 4.126 4.320 -0.000 0.000 0.216 206 A C 2.414 179.984 177.584 -0.024 0.000 1.181 206 A CA 2.387 54.398 52.037 -0.044 0.000 0.620 206 A CB -0.899 18.072 19.000 -0.048 0.000 0.819 206 A HN 0.504 nan 8.150 nan 0.000 0.442 207 T N 0.690 115.212 114.554 -0.054 0.000 2.746 207 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 207 T C 1.807 176.425 174.700 -0.138 0.000 1.039 207 T CA 1.385 63.446 62.100 -0.065 0.000 1.142 207 T CB -0.448 68.388 68.868 -0.053 0.000 0.866 207 T HN 0.345 nan 8.240 nan 0.000 0.444 208 L N 0.240 121.287 121.223 -0.293 0.000 2.081 208 L HA -0.177 4.162 4.340 -0.000 0.000 0.212 208 L C 2.415 178.905 176.870 -0.632 0.000 1.080 208 L CA 1.498 55.917 54.840 -0.702 0.000 0.754 208 L CB -0.665 40.592 42.059 -1.336 0.000 0.893 208 L HN 0.347 nan 8.230 nan 0.000 0.433 209 H N -1.281 117.582 119.070 -0.345 0.000 2.561 209 H HA -0.083 4.473 4.556 -0.000 0.000 0.278 209 H C 2.073 177.395 175.328 -0.010 0.000 1.014 209 H CA 1.445 57.465 56.048 -0.046 0.000 1.211 209 H CB -0.007 29.742 29.762 -0.022 0.000 1.365 209 H HN 0.397 nan 8.280 nan 0.000 0.594 210 T N -3.425 111.148 114.554 0.032 0.000 3.040 210 T HA -0.005 4.345 4.350 -0.000 0.000 0.250 210 T C 0.831 175.538 174.700 0.013 0.000 1.058 210 T CA -0.476 61.640 62.100 0.028 0.000 0.988 210 T CB 0.085 68.959 68.868 0.011 0.000 0.993 210 T HN 0.146 nan 8.240 nan 0.000 0.519 211 N N 2.385 121.079 118.700 -0.011 0.000 2.422 211 N HA 0.198 4.938 4.740 -0.000 0.000 0.264 211 N C -2.112 173.414 175.510 0.027 0.000 1.063 211 N CA -1.754 51.298 53.050 0.002 0.000 0.959 211 N CB 2.025 40.491 38.487 -0.035 0.000 1.087 211 N HN -0.049 nan 8.380 nan 0.000 0.483 212 P HA -0.132 nan 4.420 nan 0.000 0.215 212 P C 0.913 178.222 177.300 0.014 0.000 1.157 212 P CA 1.623 64.736 63.100 0.022 0.000 0.874 212 P CB 0.202 31.919 31.700 0.028 0.000 0.790 213 A N -1.250 121.601 122.820 0.051 0.000 1.877 213 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 213 A C 2.151 179.717 177.584 -0.031 0.000 1.186 213 A CA 1.545 53.633 52.037 0.086 0.000 0.620 213 A CB -1.870 17.274 19.000 0.241 0.000 0.822 213 A HN 0.153 nan 8.150 nan 0.000 0.443 214 F N 0.824 120.526 119.950 -0.412 0.000 2.095 214 F HA -0.236 4.290 4.527 -0.001 0.000 0.298 214 F C 2.508 178.085 175.800 -0.373 0.000 1.104 214 F CA 2.333 59.889 58.000 -0.739 0.000 1.232 214 F CB -0.509 37.975 39.000 -0.861 0.000 0.987 214 F HN 0.333 nan 8.300 nan 0.000 0.475 215 Q N -0.373 119.317 119.800 -0.183 0.000 2.135 215 Q HA -0.246 4.094 4.340 -0.000 0.000 0.204 215 Q C 2.210 178.084 176.000 -0.209 0.000 0.981 215 Q CA 1.663 57.351 55.803 -0.191 0.000 0.856 215 Q CB -0.289 28.420 28.738 -0.047 0.000 0.902 215 Q HN 0.509 nan 8.270 nan 0.000 0.425 216 Q N 0.253 119.964 119.800 -0.149 0.000 2.016 216 Q HA -0.145 4.195 4.340 -0.000 0.000 0.200 216 Q C 2.123 178.038 176.000 -0.142 0.000 0.978 216 Q CA 1.111 56.852 55.803 -0.103 0.000 0.833 216 Q CB -0.234 28.478 28.738 -0.043 0.000 0.895 216 Q HN 0.401 nan 8.270 nan 0.000 0.427 217 Q N 0.465 120.155 119.800 -0.184 0.000 2.170 217 Q HA -0.051 4.288 4.340 -0.000 0.000 0.203 217 Q C 2.186 178.014 176.000 -0.287 0.000 0.976 217 Q CA 0.599 56.290 55.803 -0.186 0.000 0.858 217 Q CB -0.303 28.359 28.738 -0.127 0.000 0.907 217 Q HN 0.366 nan 8.270 nan 0.000 0.433 218 L N 0.417 121.349 121.223 -0.485 0.000 2.017 218 L HA -0.256 4.083 4.340 -0.000 0.000 0.208 218 L C 2.591 179.318 176.870 -0.238 0.000 1.073 218 L CA 1.610 56.161 54.840 -0.480 0.000 0.745 218 L CB -0.285 41.384 42.059 -0.650 0.000 0.894 218 L HN 0.343 nan 8.230 nan 0.000 0.432 219 Q N -0.117 119.573 119.800 -0.182 0.000 2.050 219 Q HA -0.284 4.056 4.340 -0.000 0.000 0.202 219 Q C 2.248 178.213 176.000 -0.060 0.000 0.980 219 Q CA 1.792 57.540 55.803 -0.093 0.000 0.840 219 Q CB 0.038 28.733 28.738 -0.071 0.000 0.898 219 Q HN 0.354 nan 8.270 nan 0.000 0.424 220 K N -0.364 119.994 120.400 -0.069 0.000 2.009 220 K HA -0.177 4.143 4.320 -0.000 0.000 0.210 220 K C 2.022 178.612 176.600 -0.016 0.000 1.049 220 K CA 1.280 57.545 56.287 -0.036 0.000 0.929 220 K CB -0.235 32.242 32.500 -0.039 0.000 0.714 220 K HN 0.292 nan 8.250 nan 0.000 0.440 221 A N 1.406 124.199 122.820 -0.045 0.000 1.933 221 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 221 A C 1.860 179.478 177.584 0.056 0.000 1.175 221 A CA 1.600 53.630 52.037 -0.012 0.000 0.628 221 A CB -0.278 18.672 19.000 -0.083 0.000 0.814 221 A HN 0.262 nan 8.150 nan 0.000 0.444 222 K N -0.463 119.953 120.400 0.027 0.000 2.062 222 K HA 0.014 4.334 4.320 -0.000 0.000 0.205 222 K C 2.361 179.045 176.600 0.140 0.000 1.051 222 K CA 0.962 57.304 56.287 0.093 0.000 0.941 222 K CB -0.296 32.224 32.500 0.033 0.000 0.719 222 K HN 0.429 nan 8.250 nan 0.000 0.440 223 A N 1.756 124.620 122.820 0.073 0.000 1.877 223 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 223 A C 2.089 179.717 177.584 0.073 0.000 1.186 223 A CA 1.709 53.782 52.037 0.059 0.000 0.620 223 A CB -0.504 18.512 19.000 0.027 0.000 0.822 223 A HN 0.405 nan 8.150 nan 0.000 0.443 224 E N -1.388 118.864 120.200 0.086 0.000 2.085 224 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 224 E C 1.777 178.458 176.600 0.135 0.000 0.994 224 E CA 1.457 57.913 56.400 0.092 0.000 0.801 224 E CB -0.264 29.494 29.700 0.095 0.000 0.743 224 E HN 0.586 nan 8.360 nan 0.000 0.453 225 F N 1.089 121.067 119.950 0.047 0.000 2.134 225 F HA -0.089 4.438 4.527 -0.000 0.000 0.299 225 F C 2.093 177.909 175.800 0.027 0.000 1.097 225 F CA 1.545 59.585 58.000 0.066 0.000 1.264 225 F CB -0.558 38.499 39.000 0.096 0.000 1.001 225 F HN 0.080 nan 8.300 nan 0.000 0.479 226 A N -0.237 122.582 122.820 -0.002 0.000 1.933 226 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 226 A C 1.487 178.992 177.584 -0.132 0.000 1.175 226 A CA 0.793 52.767 52.037 -0.105 0.000 0.628 226 A CB -0.922 18.083 19.000 0.008 0.000 0.814 226 A HN 0.500 nan 8.150 nan 0.000 0.444 227 Q N 0.000 119.759 119.800 -0.068 0.000 2.315 227 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 227 Q CA 0.000 55.769 55.803 -0.057 0.000 1.022 227 Q CB 0.000 28.725 28.738 -0.021 0.000 1.108 227 Q HN 0.000 nan 8.270 nan 0.000 0.481