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 1zuw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEQPIGVID SGVGGLTVAK EIMRQLPKEN IIYVGDTKRC PYGPRPEEEV DATA SEQUENCE LQYTWELTNY LLENHHIKML VIACNTATAI ALDDIQRSVG IPVVGVIQPG DATA SEQUENCE ARAAIKVTDN QHIGVIGTEN TIKSNAYEEA LLALNPDLKV ENLACPLLVP DATA SEQUENCE FVESGKFLDQ TADEIVKTSL YPLKDTSIDS LILGCTHYPI LKEAIQRYMG DATA SEQUENCE EHVNIISSGD ETAREVSTIL SYKGLLNQSP IAPDHQFLTT GARDQFAKIA DATA SEQUENCE DDWFXXXXXH VECISL 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 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.023 0.000 1.302 2 L N 0.706 121.929 121.223 -0.000 0.000 2.127 2 L HA -0.153 4.185 4.340 -0.002 0.000 0.211 2 L C 1.202 178.079 176.870 0.012 0.000 1.089 2 L CA 1.533 56.375 54.840 0.004 0.000 0.757 2 L CB -0.434 41.625 42.059 0.001 0.000 0.899 2 L HN 0.360 nan 8.230 nan 0.000 0.434 3 E N -0.518 119.690 120.200 0.014 0.000 2.465 3 E HA 0.079 4.428 4.350 -0.002 0.000 0.195 3 E C 0.133 176.750 176.600 0.028 0.000 1.028 3 E CA -0.224 56.188 56.400 0.019 0.000 0.899 3 E CB 0.299 30.008 29.700 0.015 0.000 1.032 3 E HN 0.545 nan 8.360 nan 0.000 0.468 4 Q N 2.246 122.066 119.800 0.033 0.000 2.454 4 Q HA 0.129 4.468 4.340 -0.002 0.000 0.247 4 Q C -2.101 173.923 176.000 0.041 0.000 1.028 4 Q CA -1.421 54.412 55.803 0.049 0.000 0.910 4 Q CB 0.261 29.034 28.738 0.058 0.000 1.276 4 Q HN 0.058 nan 8.270 nan 0.000 0.489 5 P HA 0.191 nan 4.420 nan 0.000 0.278 5 P C -0.737 176.574 177.300 0.017 0.000 1.258 5 P CA -0.187 62.926 63.100 0.023 0.000 0.811 5 P CB 0.849 32.547 31.700 -0.004 0.000 1.063 6 I N 0.455 121.030 120.570 0.008 0.000 2.365 6 I HA 0.336 4.504 4.170 -0.002 0.000 0.291 6 I C 1.183 177.291 176.117 -0.015 0.000 1.004 6 I CA -0.309 60.994 61.300 0.005 0.000 1.311 6 I CB 1.124 39.129 38.000 0.008 0.000 1.401 6 I HN 0.343 nan 8.210 nan 0.000 0.491 7 G N 5.463 114.256 108.800 -0.011 0.000 2.377 7 G HA2 0.572 4.530 3.960 -0.002 0.000 0.299 7 G HA3 0.572 4.530 3.960 -0.002 0.000 0.299 7 G C -0.843 174.044 174.900 -0.021 0.000 1.150 7 G CA -0.264 44.820 45.100 -0.028 0.000 0.847 7 G HN 0.375 nan 8.290 nan 0.000 0.501 8 V N 3.535 123.425 119.914 -0.040 0.000 2.525 8 V HA 0.482 4.601 4.120 -0.002 0.000 0.299 8 V C 0.075 176.052 176.094 -0.195 0.000 1.034 8 V CA -0.664 61.614 62.300 -0.036 0.000 0.863 8 V CB 1.269 33.154 31.823 0.103 0.000 0.999 8 V HN 0.826 nan 8.190 nan 0.000 0.423 9 I N 0.764 121.238 120.570 -0.160 0.000 2.603 9 I HA 0.991 5.160 4.170 -0.002 0.000 0.300 9 I C -0.916 175.094 176.117 -0.179 0.000 1.017 9 I CA -0.333 60.834 61.300 -0.221 0.000 1.098 9 I CB 2.215 40.159 38.000 -0.092 0.000 1.279 9 I HN 0.629 nan 8.210 nan 0.000 0.437 10 D N 1.769 122.039 120.400 -0.217 0.000 2.615 10 D HA 0.284 4.922 4.640 -0.002 0.000 0.267 10 D C 0.481 176.687 176.300 -0.157 0.000 1.236 10 D CA -0.057 53.882 54.000 -0.103 0.000 0.839 10 D CB 2.228 43.053 40.800 0.041 0.000 1.380 10 D HN 0.632 nan 8.370 nan 0.000 0.433 11 S N -0.083 115.437 115.700 -0.301 0.000 2.481 11 S HA 0.387 4.856 4.470 -0.002 0.000 0.231 11 S C 1.088 175.553 174.600 -0.225 0.000 0.996 11 S CA 1.103 58.894 58.200 -0.683 0.000 0.942 11 S CB 0.058 62.545 63.200 -1.187 0.000 0.768 11 S HN 0.658 nan 8.310 nan 0.000 0.520 12 G N 0.281 109.088 108.800 0.012 0.000 2.818 12 G HA2 0.320 4.279 3.960 -0.002 0.000 0.109 12 G HA3 0.320 4.279 3.960 -0.002 0.000 0.109 12 G C 0.226 175.308 174.900 0.303 0.000 1.206 12 G CA 0.113 45.315 45.100 0.170 0.000 1.243 12 G HN 0.277 nan 8.290 nan 0.000 0.609 13 V N 1.862 121.793 119.914 0.029 0.000 2.878 13 V HA 0.186 4.304 4.120 -0.002 0.000 0.250 13 V C 3.012 179.079 176.094 -0.045 0.000 1.075 13 V CA 1.956 64.023 62.300 -0.389 0.000 1.096 13 V CB -0.515 30.752 31.823 -0.927 0.000 0.724 13 V HN 0.861 nan 8.190 nan 0.000 0.467 14 G N 1.433 110.293 108.800 0.100 0.000 2.547 14 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.221 14 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.221 14 G C 1.621 176.636 174.900 0.192 0.000 1.140 14 G CA 1.156 46.296 45.100 0.067 0.000 0.760 14 G HN 0.601 nan 8.290 nan 0.000 0.583 15 G N 0.544 109.520 108.800 0.294 0.000 2.537 15 G HA2 -0.122 3.836 3.960 -0.002 0.000 0.220 15 G HA3 -0.122 3.836 3.960 -0.002 0.000 0.220 15 G C 1.654 176.739 174.900 0.308 0.000 1.111 15 G CA 0.579 45.907 45.100 0.379 0.000 0.748 15 G HN 0.471 nan 8.290 nan 0.000 0.564 16 L N 1.167 122.478 121.223 0.145 0.000 2.265 16 L HA -0.089 4.250 4.340 -0.002 0.000 0.215 16 L C 3.208 180.123 176.870 0.075 0.000 1.117 16 L CA 1.540 56.380 54.840 0.001 0.000 0.782 16 L CB -0.699 41.405 42.059 0.075 0.000 0.914 16 L HN 0.421 nan 8.230 nan 0.000 0.441 17 T N -4.138 110.504 114.554 0.148 0.000 2.962 17 T HA -0.059 4.290 4.350 -0.002 0.000 0.270 17 T C 1.665 176.395 174.700 0.049 0.000 1.088 17 T CA 0.819 62.971 62.100 0.086 0.000 1.127 17 T CB -0.228 68.668 68.868 0.046 0.000 0.883 17 T HN 0.114 nan 8.240 nan 0.000 0.493 18 V N 1.430 121.393 119.914 0.081 0.000 2.426 18 V HA 0.226 4.345 4.120 -0.002 0.000 0.242 18 V C 3.196 179.329 176.094 0.065 0.000 1.036 18 V CA 1.025 63.371 62.300 0.077 0.000 1.044 18 V CB -1.139 30.748 31.823 0.108 0.000 0.688 18 V HN 0.592 nan 8.190 nan 0.000 0.462 19 A N 0.072 122.948 122.820 0.093 0.000 1.908 19 A HA -0.252 4.067 4.320 -0.002 0.000 0.218 19 A C 2.238 179.809 177.584 -0.022 0.000 1.181 19 A CA 2.046 54.117 52.037 0.057 0.000 0.627 19 A CB -0.457 18.600 19.000 0.095 0.000 0.818 19 A HN 0.519 nan 8.150 nan 0.000 0.445 20 K N -0.616 119.743 120.400 -0.068 0.000 2.147 20 K HA -0.111 4.207 4.320 -0.002 0.000 0.205 20 K C 1.846 178.405 176.600 -0.068 0.000 1.049 20 K CA 1.243 57.457 56.287 -0.122 0.000 0.936 20 K CB -0.032 32.315 32.500 -0.255 0.000 0.722 20 K HN 0.390 nan 8.250 nan 0.000 0.446 21 E N 0.621 120.801 120.200 -0.035 0.000 2.158 21 E HA -0.066 4.283 4.350 -0.002 0.000 0.191 21 E C 1.956 178.554 176.600 -0.004 0.000 0.982 21 E CA 0.738 57.129 56.400 -0.014 0.000 0.823 21 E CB 0.055 29.756 29.700 0.002 0.000 0.766 21 E HN 0.342 nan 8.360 nan 0.000 0.468 22 I N 0.510 121.079 120.570 -0.003 0.000 2.252 22 I HA -0.241 3.927 4.170 -0.002 0.000 0.245 22 I C 2.444 178.558 176.117 -0.004 0.000 1.102 22 I CA 0.847 62.147 61.300 0.001 0.000 1.385 22 I CB -0.176 37.824 38.000 0.000 0.000 1.064 22 I HN 0.070 nan 8.210 nan 0.000 0.414 23 M N -0.268 119.317 119.600 -0.024 0.000 2.159 23 M HA -0.210 4.268 4.480 -0.002 0.000 0.263 23 M C 2.469 178.780 176.300 0.019 0.000 1.063 23 M CA 1.676 56.975 55.300 -0.002 0.000 1.110 23 M CB -0.396 32.192 32.600 -0.019 0.000 1.374 23 M HN 0.120 nan 8.290 nan 0.000 0.411 24 R N 0.346 120.846 120.500 0.000 0.000 2.073 24 R HA -0.121 4.217 4.340 -0.002 0.000 0.229 24 R C 1.908 178.215 176.300 0.012 0.000 1.120 24 R CA 1.471 57.573 56.100 0.004 0.000 0.967 24 R CB 0.023 30.318 30.300 -0.009 0.000 0.862 24 R HN 0.458 nan 8.270 nan 0.000 0.436 25 Q N -0.547 119.260 119.800 0.012 0.000 2.398 25 Q HA 0.101 4.439 4.340 -0.002 0.000 0.204 25 Q C 0.128 176.141 176.000 0.021 0.000 0.932 25 Q CA 0.471 56.284 55.803 0.016 0.000 0.916 25 Q CB 0.678 29.425 28.738 0.015 0.000 1.024 25 Q HN 0.271 nan 8.270 nan 0.000 0.504 26 L N 1.850 123.088 121.223 0.025 0.000 2.594 26 L HA 0.238 4.577 4.340 -0.002 0.000 0.245 26 L C -1.857 175.040 176.870 0.044 0.000 1.460 26 L CA -1.127 53.732 54.840 0.031 0.000 0.865 26 L CB 1.346 43.423 42.059 0.030 0.000 1.131 26 L HN -0.070 nan 8.230 nan 0.000 0.506 27 P HA -0.147 nan 4.420 nan 0.000 0.228 27 P C 0.786 178.124 177.300 0.063 0.000 1.151 27 P CA 1.074 64.208 63.100 0.058 0.000 0.770 27 P CB 0.308 32.033 31.700 0.041 0.000 0.786 28 K N -0.670 119.760 120.400 0.050 0.000 2.400 28 K HA 0.074 4.392 4.320 -0.002 0.000 0.194 28 K C 0.681 177.314 176.600 0.054 0.000 1.033 28 K CA 0.169 56.481 56.287 0.041 0.000 1.021 28 K CB 0.246 32.762 32.500 0.027 0.000 0.808 28 K HN 0.208 nan 8.250 nan 0.000 0.505 29 E N 1.924 122.169 120.200 0.076 0.000 2.331 29 E HA 0.114 4.462 4.350 -0.002 0.000 0.272 29 E C -0.352 176.336 176.600 0.146 0.000 1.036 29 E CA -0.184 56.266 56.400 0.082 0.000 0.864 29 E CB 0.703 30.440 29.700 0.061 0.000 1.035 29 E HN 0.082 nan 8.360 nan 0.000 0.408 30 N N 2.025 120.791 118.700 0.110 0.000 2.530 30 N HA 0.362 5.100 4.740 -0.002 0.000 0.277 30 N C -0.110 175.482 175.510 0.136 0.000 1.168 30 N CA -0.087 53.057 53.050 0.156 0.000 0.979 30 N CB 1.135 39.660 38.487 0.063 0.000 1.141 30 N HN 0.327 nan 8.380 nan 0.000 0.459 31 I N 1.636 122.319 120.570 0.188 0.000 2.647 31 I HA 0.419 4.587 4.170 -0.002 0.000 0.295 31 I C -0.410 175.630 176.117 -0.128 0.000 1.078 31 I CA -0.612 60.657 61.300 -0.051 0.000 1.048 31 I CB 2.203 40.039 38.000 -0.274 0.000 1.239 31 I HN 0.214 nan 8.210 nan 0.000 0.421 32 I N 5.558 126.040 120.570 -0.146 0.000 2.411 32 I HA 0.268 4.436 4.170 -0.002 0.000 0.284 32 I C -1.307 174.731 176.117 -0.131 0.000 1.012 32 I CA -0.684 60.494 61.300 -0.203 0.000 1.119 32 I CB 1.502 39.315 38.000 -0.310 0.000 1.261 32 I HN 0.467 nan 8.210 nan 0.000 0.448 33 Y N 7.355 127.479 120.300 -0.293 0.000 2.341 33 Y HA 0.639 5.189 4.550 0.001 0.000 0.337 33 Y C -0.943 174.939 175.900 -0.029 0.000 1.014 33 Y CA -0.583 57.434 58.100 -0.137 0.000 1.111 33 Y CB 1.354 39.739 38.460 -0.125 0.000 1.194 33 Y HN 0.219 nan 8.280 nan 0.000 0.462 34 V N 5.599 125.200 119.914 -0.522 0.000 2.483 34 V HA 0.684 4.803 4.120 -0.002 0.000 0.297 34 V C 0.053 175.850 176.094 -0.494 0.000 1.027 34 V CA -0.600 61.500 62.300 -0.333 0.000 0.855 34 V CB 1.430 33.151 31.823 -0.169 0.000 0.995 34 V HN 1.001 nan 8.190 nan 0.000 0.424 35 G N 1.227 109.917 108.800 -0.182 0.000 2.470 35 G HA2 0.483 4.441 3.960 -0.002 0.000 0.320 35 G HA3 0.483 4.441 3.960 -0.002 0.000 0.320 35 G C -0.608 174.306 174.900 0.022 0.000 1.245 35 G CA -0.309 44.803 45.100 0.020 0.000 0.935 35 G HN 0.648 nan 8.290 nan 0.000 0.476 36 D N 2.133 122.525 120.400 -0.014 0.000 3.085 36 D HA 0.099 4.737 4.640 -0.002 0.000 0.243 36 D C 1.865 178.180 176.300 0.026 0.000 1.232 36 D CA -0.189 53.810 54.000 -0.002 0.000 0.913 36 D CB -0.032 40.811 40.800 0.071 0.000 1.108 36 D HN 0.234 nan 8.370 nan 0.000 0.468 37 T N -0.459 114.140 114.554 0.075 0.000 2.778 37 T HA -0.234 4.115 4.350 -0.002 0.000 0.269 37 T C 1.793 176.530 174.700 0.061 0.000 1.050 37 T CA 1.073 63.235 62.100 0.103 0.000 1.137 37 T CB 0.045 69.036 68.868 0.205 0.000 0.860 37 T HN 0.332 nan 8.240 nan 0.000 0.468 38 K N 0.847 121.263 120.400 0.027 0.000 2.074 38 K HA -0.093 4.226 4.320 -0.002 0.000 0.209 38 K C 1.979 178.585 176.600 0.011 0.000 1.048 38 K CA 1.301 57.591 56.287 0.005 0.000 0.926 38 K CB 0.007 32.488 32.500 -0.032 0.000 0.713 38 K HN 0.139 nan 8.250 nan 0.000 0.444 39 R N -0.463 120.049 120.500 0.021 0.000 2.427 39 R HA 0.143 4.482 4.340 -0.002 0.000 0.262 39 R C -0.245 176.196 176.300 0.235 0.000 0.943 39 R CA -0.361 55.781 56.100 0.071 0.000 1.081 39 R CB 0.240 30.483 30.300 -0.096 0.000 1.166 39 R HN 0.160 nan 8.270 nan 0.000 0.534 40 C N 2.166 121.555 119.300 0.148 0.000 2.605 40 C HA 0.407 4.866 4.460 -0.002 0.000 0.404 40 C C -1.804 173.272 174.990 0.143 0.000 1.284 40 C CA -1.694 57.401 59.018 0.128 0.000 2.199 40 C CB 0.236 28.010 27.740 0.056 0.000 2.647 40 C HN 0.344 nan 8.230 nan 0.000 0.604 41 P HA 0.233 nan 4.420 nan 0.000 0.282 41 P C -0.459 177.052 177.300 0.351 0.000 1.259 41 P CA -0.161 63.039 63.100 0.167 0.000 0.826 41 P CB 0.717 32.472 31.700 0.091 0.000 1.064 42 Y N -0.472 119.881 120.300 0.088 0.000 2.509 42 Y HA 0.054 4.604 4.550 -0.001 0.000 0.270 42 Y C 2.617 178.549 175.900 0.053 0.000 1.103 42 Y CA 0.184 58.339 58.100 0.092 0.000 1.278 42 Y CB -0.041 38.476 38.460 0.095 0.000 1.087 42 Y HN 0.470 nan 8.280 nan 0.000 0.542 43 G N 2.399 111.318 108.800 0.199 0.000 2.513 43 G HA2 -0.273 3.685 3.960 -0.002 0.000 0.219 43 G HA3 -0.273 3.685 3.960 -0.002 0.000 0.219 43 G C -0.659 174.293 174.900 0.086 0.000 1.160 43 G CA 1.062 46.228 45.100 0.110 0.000 0.767 43 G HN 0.292 nan 8.290 nan 0.000 0.571 44 P HA 0.128 nan 4.420 nan 0.000 0.252 44 P C 0.587 177.917 177.300 0.050 0.000 1.218 44 P CA -0.168 62.968 63.100 0.059 0.000 0.807 44 P CB 0.387 32.121 31.700 0.057 0.000 1.072 45 R N 1.052 121.588 120.500 0.060 0.000 2.784 45 R HA 0.215 4.554 4.340 -0.002 0.000 0.266 45 R C -2.109 174.177 176.300 -0.024 0.000 1.044 45 R CA -1.406 54.707 56.100 0.022 0.000 1.151 45 R CB -0.937 29.367 30.300 0.007 0.000 1.037 45 R HN 0.080 nan 8.270 nan 0.000 0.478 46 P HA -0.040 nan 4.420 nan 0.000 0.271 46 P C 0.135 177.371 177.300 -0.107 0.000 1.216 46 P CA 0.126 63.188 63.100 -0.064 0.000 0.771 46 P CB 0.688 32.351 31.700 -0.062 0.000 0.864 47 E N 3.403 123.557 120.200 -0.077 0.000 2.086 47 E HA -0.317 4.032 4.350 -0.002 0.000 0.200 47 E C 1.511 178.038 176.600 -0.123 0.000 1.012 47 E CA 1.556 57.907 56.400 -0.083 0.000 0.812 47 E CB 0.008 29.681 29.700 -0.046 0.000 0.743 47 E HN 0.496 nan 8.360 nan 0.000 0.453 48 E N 0.685 120.817 120.200 -0.113 0.000 2.160 48 E HA -0.253 4.096 4.350 -0.002 0.000 0.195 48 E C 1.752 178.210 176.600 -0.236 0.000 0.991 48 E CA 1.390 57.716 56.400 -0.123 0.000 0.810 48 E CB -0.408 29.240 29.700 -0.087 0.000 0.742 48 E HN 0.490 nan 8.360 nan 0.000 0.466 49 E N 0.836 120.831 120.200 -0.341 0.000 2.028 49 E HA -0.104 4.244 4.350 -0.002 0.000 0.191 49 E C 2.393 178.405 176.600 -0.980 0.000 0.988 49 E CA 1.370 57.341 56.400 -0.715 0.000 0.799 49 E CB -0.027 29.312 29.700 -0.602 0.000 0.755 49 E HN 0.076 nan 8.360 nan 0.000 0.447 50 V N 1.698 121.227 119.914 -0.643 0.000 2.250 50 V HA -0.294 3.825 4.120 -0.002 0.000 0.250 50 V C 2.423 178.313 176.094 -0.339 0.000 1.060 50 V CA 1.837 63.795 62.300 -0.571 0.000 1.030 50 V CB -0.552 31.102 31.823 -0.282 0.000 0.643 50 V HN 0.269 nan 8.190 nan 0.000 0.445 51 L N -0.151 120.950 121.223 -0.203 0.000 2.079 51 L HA -0.229 4.110 4.340 -0.002 0.000 0.210 51 L C 2.480 179.390 176.870 0.068 0.000 1.081 51 L CA 2.361 57.174 54.840 -0.045 0.000 0.752 51 L CB -0.772 41.296 42.059 0.016 0.000 0.896 51 L HN 0.450 nan 8.230 nan 0.000 0.433 52 Q N -1.887 117.878 119.800 -0.059 0.000 2.046 52 Q HA -0.218 4.121 4.340 -0.002 0.000 0.200 52 Q C 2.158 178.286 176.000 0.213 0.000 0.975 52 Q CA 1.685 57.527 55.803 0.065 0.000 0.836 52 Q CB -0.240 28.463 28.738 -0.058 0.000 0.896 52 Q HN 0.585 nan 8.270 nan 0.000 0.428 53 Y N 0.539 120.840 120.300 0.001 0.000 2.200 53 Y HA -0.110 4.438 4.550 -0.002 0.000 0.290 53 Y C 2.557 178.523 175.900 0.110 0.000 1.137 53 Y CA 1.434 59.548 58.100 0.023 0.000 1.163 53 Y CB -1.117 37.273 38.460 -0.116 0.000 0.988 53 Y HN 0.131 nan 8.280 nan 0.000 0.518 54 T N -0.928 113.757 114.554 0.218 0.000 2.746 54 T HA -0.245 4.103 4.350 -0.002 0.000 0.267 54 T C 1.671 176.431 174.700 0.101 0.000 1.039 54 T CA 1.587 63.771 62.100 0.139 0.000 1.142 54 T CB -0.639 68.230 68.868 0.002 0.000 0.866 54 T HN 0.464 nan 8.240 nan 0.000 0.444 55 W N 1.607 122.960 121.300 0.088 0.000 2.388 55 W HA -0.036 4.623 4.660 -0.002 0.000 0.294 55 W C 2.433 179.010 176.519 0.096 0.000 1.212 55 W CA 0.515 57.905 57.345 0.075 0.000 1.271 55 W CB -0.027 29.463 29.460 0.049 0.000 1.126 55 W HN 0.375 nan 8.180 nan 0.000 0.535 56 E N 0.089 120.509 120.200 0.367 0.000 2.106 56 E HA -0.203 4.146 4.350 -0.002 0.000 0.192 56 E C 2.087 178.829 176.600 0.237 0.000 0.984 56 E CA 1.137 57.698 56.400 0.268 0.000 0.806 56 E CB -0.489 29.340 29.700 0.214 0.000 0.750 56 E HN 0.323 nan 8.360 nan 0.000 0.458 57 L N 0.663 122.006 121.223 0.201 0.000 2.017 57 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 57 L C 2.577 179.559 176.870 0.188 0.000 1.073 57 L CA 1.287 56.214 54.840 0.146 0.000 0.745 57 L CB -0.551 41.568 42.059 0.099 0.000 0.894 57 L HN 0.168 nan 8.230 nan 0.000 0.432 58 T N -0.517 114.138 114.554 0.168 0.000 2.674 58 T HA -0.180 4.169 4.350 -0.002 0.000 0.265 58 T C 1.593 176.427 174.700 0.223 0.000 1.039 58 T CA 1.963 64.153 62.100 0.150 0.000 1.150 58 T CB -0.420 68.486 68.868 0.064 0.000 0.864 58 T HN 0.411 nan 8.240 nan 0.000 0.427 59 N N -0.130 118.746 118.700 0.294 0.000 2.244 59 N HA -0.067 4.672 4.740 -0.002 0.000 0.183 59 N C 1.659 177.284 175.510 0.191 0.000 1.016 59 N CA 0.710 53.902 53.050 0.237 0.000 0.866 59 N CB -0.244 38.377 38.487 0.224 0.000 0.980 59 N HN 0.406 nan 8.380 nan 0.000 0.430 60 Y N 1.716 122.081 120.300 0.107 0.000 2.128 60 Y HA -0.172 4.375 4.550 -0.005 0.000 0.284 60 Y C 1.843 177.804 175.900 0.101 0.000 1.154 60 Y CA 1.444 59.593 58.100 0.082 0.000 1.149 60 Y CB -0.282 38.222 38.460 0.075 0.000 0.976 60 Y HN 0.008 nan 8.280 nan 0.000 0.505 61 L N -0.553 120.794 121.223 0.207 0.000 2.056 61 L HA -0.226 4.112 4.340 -0.002 0.000 0.207 61 L C 2.478 179.388 176.870 0.067 0.000 1.078 61 L CA 1.188 56.114 54.840 0.143 0.000 0.749 61 L CB -0.620 41.535 42.059 0.160 0.000 0.901 61 L HN 0.300 nan 8.230 nan 0.000 0.433 62 L N -0.450 120.819 121.223 0.078 0.000 2.127 62 L HA -0.229 4.110 4.340 -0.002 0.000 0.211 62 L C 2.301 179.178 176.870 0.011 0.000 1.089 62 L CA 1.360 56.242 54.840 0.070 0.000 0.757 62 L CB -0.335 41.786 42.059 0.104 0.000 0.899 62 L HN 0.324 nan 8.230 nan 0.000 0.434 63 E N -0.767 119.402 120.200 -0.052 0.000 2.250 63 E HA -0.032 4.317 4.350 -0.002 0.000 0.192 63 E C 1.337 177.791 176.600 -0.243 0.000 0.986 63 E CA 0.323 56.658 56.400 -0.110 0.000 0.849 63 E CB 0.204 29.856 29.700 -0.079 0.000 0.797 63 E HN 0.450 nan 8.360 nan 0.000 0.482 64 N N -0.015 118.443 118.700 -0.404 0.000 2.236 64 N HA 0.053 4.791 4.740 -0.002 0.000 0.196 64 N C -0.219 174.719 175.510 -0.952 0.000 1.114 64 N CA 0.421 53.068 53.050 -0.671 0.000 0.859 64 N CB 0.685 38.629 38.487 -0.904 0.000 0.982 64 N HN 0.169 nan 8.380 nan 0.000 0.493 65 H N -1.000 117.931 119.070 -0.231 0.000 2.990 65 H HA 0.250 4.806 4.556 -0.000 0.000 0.343 65 H C -0.882 174.371 175.328 -0.125 0.000 1.270 65 H CA -0.463 55.469 56.048 -0.194 0.000 1.118 65 H CB 0.981 30.680 29.762 -0.106 0.000 1.861 65 H HN 0.033 nan 8.280 nan 0.000 0.544 66 H N 1.504 120.637 119.070 0.105 0.000 2.700 66 H HA 0.298 4.852 4.556 -0.003 0.000 0.269 66 H C 0.278 175.639 175.328 0.055 0.000 1.222 66 H CA -0.501 55.579 56.048 0.054 0.000 1.254 66 H CB 0.483 30.264 29.762 0.031 0.000 1.413 66 H HN 0.290 nan 8.280 nan 0.000 0.507 67 I N -0.032 120.637 120.570 0.166 0.000 2.498 67 I HA 0.276 4.445 4.170 -0.002 0.000 0.301 67 I C 0.947 177.106 176.117 0.071 0.000 0.984 67 I CA -0.912 60.444 61.300 0.093 0.000 1.204 67 I CB 2.004 40.041 38.000 0.061 0.000 1.362 67 I HN 0.486 nan 8.210 nan 0.000 0.471 68 K N 4.724 125.153 120.400 0.048 0.000 2.367 68 K HA 0.370 4.688 4.320 -0.002 0.000 0.194 68 K C 0.153 176.770 176.600 0.029 0.000 1.027 68 K CA 0.113 56.420 56.287 0.033 0.000 1.075 68 K CB 0.591 33.106 32.500 0.025 0.000 0.845 68 K HN 0.835 nan 8.250 nan 0.000 0.529 69 M N 0.876 120.493 119.600 0.029 0.000 2.562 69 M HA 0.314 4.793 4.480 -0.002 0.000 0.281 69 M C -2.352 173.959 176.300 0.018 0.000 1.195 69 M CA -1.117 54.197 55.300 0.023 0.000 0.888 69 M CB 2.119 34.732 32.600 0.022 0.000 1.731 69 M HN 0.072 nan 8.290 nan 0.000 0.493 70 L N 4.064 125.293 121.223 0.010 0.000 2.333 70 L HA 0.778 5.117 4.340 -0.002 0.000 0.280 70 L C -1.778 175.087 176.870 -0.008 0.000 1.004 70 L CA -0.438 54.402 54.840 -0.001 0.000 0.820 70 L CB 2.039 44.092 42.059 -0.009 0.000 1.247 70 L HN 0.535 nan 8.230 nan 0.000 0.416 71 V N 6.645 126.555 119.914 -0.007 0.000 2.409 71 V HA 0.428 4.546 4.120 -0.002 0.000 0.291 71 V C 0.157 176.245 176.094 -0.011 0.000 1.020 71 V CA -0.459 61.839 62.300 -0.003 0.000 0.848 71 V CB 1.528 33.362 31.823 0.017 0.000 0.990 71 V HN 0.585 nan 8.190 nan 0.000 0.430 72 I N 4.360 124.918 120.570 -0.019 0.000 2.281 72 I HA 0.269 4.438 4.170 -0.002 0.000 0.293 72 I C 1.478 177.598 176.117 0.006 0.000 1.085 72 I CA -0.129 61.159 61.300 -0.021 0.000 1.257 72 I CB 1.225 39.201 38.000 -0.040 0.000 1.430 72 I HN 0.745 nan 8.210 nan 0.000 0.489 73 A N 4.884 127.721 122.820 0.027 0.000 2.066 73 A HA -0.111 4.208 4.320 -0.002 0.000 0.218 73 A C 1.260 178.882 177.584 0.063 0.000 1.157 73 A CA 0.349 52.427 52.037 0.068 0.000 0.670 73 A CB -0.195 18.889 19.000 0.141 0.000 0.804 73 A HN 0.728 nan 8.150 nan 0.000 0.453 74 C N 1.147 120.474 119.300 0.044 0.000 2.499 74 C HA 0.260 4.718 4.460 -0.002 0.000 0.386 74 C C 1.534 176.550 174.990 0.043 0.000 1.293 74 C CA -0.576 58.468 59.018 0.044 0.000 1.884 74 C CB -1.018 26.735 27.740 0.022 0.000 2.509 74 C HN 0.602 nan 8.230 nan 0.000 0.566 75 N N 2.755 121.481 118.700 0.044 0.000 2.270 75 N HA -0.099 4.639 4.740 -0.002 0.000 0.181 75 N C 1.513 177.055 175.510 0.053 0.000 1.016 75 N CA 1.549 54.630 53.050 0.052 0.000 0.870 75 N CB -0.024 38.515 38.487 0.088 0.000 0.979 75 N HN 0.750 nan 8.380 nan 0.000 0.431 76 T N 1.476 116.074 114.554 0.072 0.000 2.701 76 T HA -0.055 4.294 4.350 -0.002 0.000 0.263 76 T C 2.176 176.940 174.700 0.106 0.000 1.040 76 T CA 1.276 63.436 62.100 0.099 0.000 1.147 76 T CB -0.294 68.663 68.868 0.148 0.000 0.865 76 T HN 0.292 nan 8.240 nan 0.000 0.426 77 A N 1.173 124.086 122.820 0.154 0.000 1.940 77 A HA -0.140 4.179 4.320 -0.002 0.000 0.219 77 A C 2.537 180.135 177.584 0.023 0.000 1.176 77 A CA 2.115 54.232 52.037 0.134 0.000 0.631 77 A CB -1.263 17.849 19.000 0.186 0.000 0.814 77 A HN 0.471 nan 8.150 nan 0.000 0.446 78 T N 0.152 114.708 114.554 0.003 0.000 2.674 78 T HA -0.020 4.329 4.350 -0.002 0.000 0.265 78 T C 2.261 176.923 174.700 -0.064 0.000 1.039 78 T CA 1.658 63.730 62.100 -0.045 0.000 1.150 78 T CB -0.486 68.347 68.868 -0.058 0.000 0.864 78 T HN 0.612 nan 8.240 nan 0.000 0.427 79 A N 0.589 123.377 122.820 -0.054 0.000 1.978 79 A HA -0.036 4.282 4.320 -0.002 0.000 0.220 79 A C 2.204 179.763 177.584 -0.042 0.000 1.170 79 A CA 1.380 53.379 52.037 -0.063 0.000 0.636 79 A CB -0.627 18.355 19.000 -0.028 0.000 0.810 79 A HN 0.567 nan 8.150 nan 0.000 0.448 80 I N -2.020 118.534 120.570 -0.027 0.000 2.927 80 I HA 0.045 4.213 4.170 -0.002 0.000 0.268 80 I C 2.390 178.480 176.117 -0.045 0.000 1.153 80 I CA 0.906 62.188 61.300 -0.029 0.000 1.459 80 I CB 0.101 38.086 38.000 -0.025 0.000 1.149 80 I HN 0.283 nan 8.210 nan 0.000 0.443 81 A N -0.160 122.619 122.820 -0.068 0.000 2.343 81 A HA 0.154 4.472 4.320 -0.002 0.000 0.223 81 A C 1.841 179.328 177.584 -0.162 0.000 1.214 81 A CA -0.096 51.868 52.037 -0.122 0.000 0.900 81 A CB -0.126 18.763 19.000 -0.186 0.000 0.942 81 A HN 0.243 nan 8.150 nan 0.000 0.507 82 L N 0.524 121.674 121.223 -0.122 0.000 1.971 82 L HA -0.225 4.114 4.340 -0.002 0.000 0.215 82 L C 2.021 178.830 176.870 -0.102 0.000 1.072 82 L CA 2.739 57.506 54.840 -0.122 0.000 0.758 82 L CB -0.456 41.548 42.059 -0.093 0.000 0.889 82 L HN 0.454 nan 8.230 nan 0.000 0.433 83 D N -0.687 119.673 120.400 -0.066 0.000 2.126 83 D HA -0.243 4.396 4.640 -0.002 0.000 0.190 83 D C 1.773 178.066 176.300 -0.013 0.000 1.001 83 D CA 1.762 55.742 54.000 -0.034 0.000 0.841 83 D CB -0.126 40.663 40.800 -0.019 0.000 0.949 83 D HN 0.446 nan 8.370 nan 0.000 0.446 84 D N -0.315 120.083 120.400 -0.003 0.000 2.106 84 D HA -0.126 4.513 4.640 -0.002 0.000 0.191 84 D C 2.237 178.579 176.300 0.070 0.000 0.997 84 D CA 0.922 54.973 54.000 0.085 0.000 0.834 84 D CB -0.275 40.618 40.800 0.156 0.000 0.956 84 D HN 0.335 nan 8.370 nan 0.000 0.448 85 I N 0.155 120.589 120.570 -0.228 0.000 2.179 85 I HA -0.279 3.889 4.170 -0.002 0.000 0.242 85 I C 2.522 178.564 176.117 -0.124 0.000 1.088 85 I CA 1.022 62.053 61.300 -0.449 0.000 1.357 85 I CB -0.382 37.204 38.000 -0.690 0.000 1.051 85 I HN 0.062 nan 8.210 nan 0.000 0.409 86 Q N 0.997 120.742 119.800 -0.091 0.000 2.045 86 Q HA -0.280 4.059 4.340 -0.002 0.000 0.206 86 Q C 2.396 178.407 176.000 0.019 0.000 0.991 86 Q CA 1.899 57.682 55.803 -0.032 0.000 0.851 86 Q CB -0.124 28.593 28.738 -0.035 0.000 0.911 86 Q HN 0.284 nan 8.270 nan 0.000 0.418 87 R N -0.724 119.799 120.500 0.039 0.000 2.193 87 R HA -0.103 4.236 4.340 -0.002 0.000 0.229 87 R C 2.025 178.385 176.300 0.101 0.000 1.110 87 R CA 1.510 57.649 56.100 0.065 0.000 0.988 87 R CB -0.099 30.242 30.300 0.068 0.000 0.871 87 R HN 0.133 nan 8.270 nan 0.000 0.458 88 S N -1.055 114.743 115.700 0.162 0.000 2.506 88 S HA 0.172 4.641 4.470 -0.002 0.000 0.219 88 S C 0.161 174.879 174.600 0.197 0.000 1.031 88 S CA -0.436 57.895 58.200 0.218 0.000 0.911 88 S CB 0.596 64.043 63.200 0.413 0.000 0.812 88 S HN 0.026 nan 8.310 nan 0.000 0.497 89 V N 1.830 121.839 119.914 0.158 0.000 2.567 89 V HA 0.483 4.601 4.120 -0.002 0.000 0.289 89 V C 1.736 177.876 176.094 0.077 0.000 1.049 89 V CA 0.096 62.470 62.300 0.123 0.000 0.969 89 V CB 1.207 33.082 31.823 0.087 0.000 0.995 89 V HN 0.402 nan 8.190 nan 0.000 0.471 90 G N 4.223 113.065 108.800 0.070 0.000 2.421 90 G HA2 -0.008 3.951 3.960 -0.002 0.000 0.217 90 G HA3 -0.008 3.951 3.960 -0.002 0.000 0.217 90 G C 0.663 175.587 174.900 0.040 0.000 1.143 90 G CA 0.451 45.581 45.100 0.050 0.000 0.784 90 G HN 0.753 nan 8.290 nan 0.000 0.541 91 I N -1.049 119.545 120.570 0.041 0.000 2.886 91 I HA 0.474 4.643 4.170 -0.002 0.000 0.299 91 I C -2.478 173.656 176.117 0.029 0.000 1.044 91 I CA -2.567 58.753 61.300 0.033 0.000 1.310 91 I CB 0.925 38.946 38.000 0.036 0.000 1.441 91 I HN -0.213 nan 8.210 nan 0.000 0.578 92 P HA 0.191 nan 4.420 nan 0.000 0.268 92 P C -0.905 176.402 177.300 0.012 0.000 1.204 92 P CA -0.110 63.005 63.100 0.024 0.000 0.768 92 P CB 0.912 32.633 31.700 0.034 0.000 0.842 93 V N 4.338 124.252 119.914 -0.000 0.000 2.487 93 V HA 0.344 4.463 4.120 -0.002 0.000 0.298 93 V C -0.059 176.023 176.094 -0.020 0.000 1.028 93 V CA -0.618 61.672 62.300 -0.018 0.000 0.860 93 V CB 2.198 33.995 31.823 -0.042 0.000 0.991 93 V HN 0.222 nan 8.190 nan 0.000 0.427 94 V N 3.721 123.624 119.914 -0.018 0.000 2.495 94 V HA 0.811 4.929 4.120 -0.002 0.000 0.298 94 V C 0.659 176.739 176.094 -0.024 0.000 1.031 94 V CA -0.251 62.039 62.300 -0.017 0.000 0.871 94 V CB 1.780 33.602 31.823 -0.002 0.000 0.988 94 V HN 0.945 nan 8.190 nan 0.000 0.432 95 G N 1.686 110.465 108.800 -0.034 0.000 2.491 95 G HA2 0.514 4.473 3.960 -0.002 0.000 0.327 95 G HA3 0.514 4.473 3.960 -0.002 0.000 0.327 95 G C 0.703 175.586 174.900 -0.027 0.000 1.189 95 G CA 0.021 45.097 45.100 -0.039 0.000 0.956 95 G HN 0.957 nan 8.290 nan 0.000 0.491 96 V N -1.326 118.576 119.914 -0.019 0.000 3.649 96 V HA 0.252 4.370 4.120 -0.002 0.000 0.275 96 V C 1.914 178.013 176.094 0.008 0.000 1.281 96 V CA 0.391 62.697 62.300 0.011 0.000 1.143 96 V CB -0.807 31.042 31.823 0.042 0.000 0.892 96 V HN 0.632 nan 8.190 nan 0.000 0.441 97 I N -0.252 120.258 120.570 -0.099 0.000 2.296 97 I HA -0.101 4.067 4.170 -0.002 0.000 0.242 97 I C 2.683 178.713 176.117 -0.145 0.000 1.087 97 I CA 1.262 62.392 61.300 -0.283 0.000 1.393 97 I CB -0.224 37.427 38.000 -0.581 0.000 1.093 97 I HN 0.322 nan 8.210 nan 0.000 0.421 98 Q N 1.133 120.867 119.800 -0.110 0.000 2.061 98 Q HA -0.172 4.167 4.340 -0.002 0.000 0.204 98 Q C -0.625 175.376 176.000 0.002 0.000 0.984 98 Q CA 2.300 58.072 55.803 -0.051 0.000 0.846 98 Q CB -1.340 27.369 28.738 -0.048 0.000 0.902 98 Q HN 0.283 nan 8.270 nan 0.000 0.421 99 P HA -0.108 nan 4.420 nan 0.000 0.215 99 P C 0.973 178.310 177.300 0.061 0.000 1.153 99 P CA 1.944 65.063 63.100 0.031 0.000 0.853 99 P CB -0.323 31.395 31.700 0.029 0.000 0.788 100 G N -0.243 108.620 108.800 0.105 0.000 2.408 100 G HA2 -0.189 3.769 3.960 -0.002 0.000 0.217 100 G HA3 -0.189 3.769 3.960 -0.002 0.000 0.217 100 G C 1.618 176.607 174.900 0.149 0.000 1.150 100 G CA 0.821 46.010 45.100 0.149 0.000 0.776 100 G HN 0.301 nan 8.290 nan 0.000 0.542 101 A N 0.629 123.550 122.820 0.167 0.000 1.873 101 A HA 0.035 4.353 4.320 -0.002 0.000 0.215 101 A C 2.350 179.978 177.584 0.073 0.000 1.186 101 A CA 1.650 53.769 52.037 0.136 0.000 0.616 101 A CB -0.436 18.627 19.000 0.105 0.000 0.823 101 A HN 0.314 nan 8.150 nan 0.000 0.442 102 R N -0.692 119.839 120.500 0.051 0.000 2.091 102 R HA -0.128 4.210 4.340 -0.002 0.000 0.238 102 R C 2.425 178.745 176.300 0.033 0.000 1.136 102 R CA 1.301 57.420 56.100 0.032 0.000 0.959 102 R CB -0.367 29.945 30.300 0.019 0.000 0.856 102 R HN 0.516 nan 8.270 nan 0.000 0.437 103 A N 0.559 123.402 122.820 0.039 0.000 1.902 103 A HA -0.117 4.201 4.320 -0.002 0.000 0.217 103 A C 2.293 179.896 177.584 0.032 0.000 1.181 103 A CA 1.659 53.716 52.037 0.034 0.000 0.623 103 A CB -0.641 18.381 19.000 0.037 0.000 0.818 103 A HN 0.465 nan 8.150 nan 0.000 0.443 104 A N -0.046 122.798 122.820 0.039 0.000 1.877 104 A HA -0.109 4.210 4.320 -0.002 0.000 0.216 104 A C 2.115 179.717 177.584 0.030 0.000 1.186 104 A CA 1.574 53.630 52.037 0.032 0.000 0.620 104 A CB -0.623 18.398 19.000 0.036 0.000 0.822 104 A HN 0.490 nan 8.150 nan 0.000 0.443 105 I N -0.648 119.942 120.570 0.033 0.000 2.361 105 I HA -0.238 3.931 4.170 -0.002 0.000 0.251 105 I C 2.606 178.737 176.117 0.023 0.000 1.133 105 I CA 1.437 62.754 61.300 0.028 0.000 1.413 105 I CB -0.156 37.860 38.000 0.027 0.000 1.073 105 I HN 0.287 nan 8.210 nan 0.000 0.424 106 K N 0.914 121.327 120.400 0.022 0.000 2.025 106 K HA -0.132 4.187 4.320 -0.002 0.000 0.207 106 K C 2.011 178.622 176.600 0.018 0.000 1.049 106 K CA 1.989 58.287 56.287 0.018 0.000 0.933 106 K CB -0.090 32.420 32.500 0.017 0.000 0.714 106 K HN 0.368 nan 8.250 nan 0.000 0.438 107 V N -1.181 118.745 119.914 0.020 0.000 3.235 107 V HA 0.056 4.174 4.120 -0.002 0.000 0.259 107 V C 1.348 177.454 176.094 0.021 0.000 1.133 107 V CA 0.561 62.873 62.300 0.020 0.000 1.128 107 V CB -0.469 31.365 31.823 0.019 0.000 0.757 107 V HN 0.136 nan 8.190 nan 0.000 0.469 108 T N 0.875 115.443 114.554 0.023 0.000 2.930 108 T HA 0.111 4.460 4.350 -0.002 0.000 0.306 108 T C 0.625 175.340 174.700 0.025 0.000 1.045 108 T CA 0.533 62.649 62.100 0.027 0.000 1.134 108 T CB 0.653 69.540 68.868 0.033 0.000 0.961 108 T HN 0.515 nan 8.240 nan 0.000 0.545 109 D N 2.017 122.432 120.400 0.026 0.000 2.463 109 D HA 0.025 4.664 4.640 -0.002 0.000 0.237 109 D C 1.671 177.983 176.300 0.019 0.000 1.013 109 D CA 0.531 54.543 54.000 0.019 0.000 0.910 109 D CB 0.146 40.956 40.800 0.015 0.000 1.080 109 D HN 0.851 nan 8.370 nan 0.000 0.498 110 N N 0.188 118.906 118.700 0.029 0.000 2.236 110 N HA -0.042 4.697 4.740 -0.002 0.000 0.196 110 N C -0.060 175.476 175.510 0.042 0.000 1.114 110 N CA 0.030 53.097 53.050 0.028 0.000 0.859 110 N CB 0.523 39.027 38.487 0.029 0.000 0.982 110 N HN -0.303 nan 8.380 nan 0.000 0.493 111 Q N -0.262 119.570 119.800 0.054 0.000 2.489 111 Q HA -0.219 4.120 4.340 -0.002 0.000 0.259 111 Q C -1.341 174.735 176.000 0.126 0.000 0.934 111 Q CA 0.998 56.839 55.803 0.064 0.000 1.131 111 Q CB -2.315 26.444 28.738 0.035 0.000 1.472 111 Q HN 0.665 nan 8.270 nan 0.000 0.560 112 H N -0.191 118.879 119.070 -0.000 0.000 2.685 112 H HA 0.637 5.192 4.556 -0.002 0.000 0.307 112 H C -0.706 174.620 175.328 -0.003 0.000 1.017 112 H CA -0.801 55.245 56.048 -0.003 0.000 1.237 112 H CB 0.219 29.978 29.762 -0.006 0.000 1.409 112 H HN 0.206 nan 8.280 nan 0.000 0.488 113 I N 3.710 124.272 120.570 -0.012 0.000 2.474 113 I HA 0.440 4.609 4.170 -0.002 0.000 0.294 113 I C 0.780 176.814 176.117 -0.139 0.000 1.005 113 I CA -0.867 60.392 61.300 -0.069 0.000 1.113 113 I CB 2.276 40.272 38.000 -0.007 0.000 1.289 113 I HN 0.627 nan 8.210 nan 0.000 0.436 114 G N 4.621 113.332 108.800 -0.149 0.000 2.417 114 G HA2 0.684 4.642 3.960 -0.002 0.000 0.334 114 G HA3 0.684 4.642 3.960 -0.002 0.000 0.334 114 G C -1.179 173.636 174.900 -0.143 0.000 1.150 114 G CA -0.420 44.589 45.100 -0.152 0.000 0.923 114 G HN 0.349 nan 8.290 nan 0.000 0.485 115 V N 2.232 122.055 119.914 -0.151 0.000 2.569 115 V HA 0.455 4.573 4.120 -0.002 0.000 0.301 115 V C -0.121 175.884 176.094 -0.148 0.000 1.044 115 V CA -0.600 61.563 62.300 -0.228 0.000 0.874 115 V CB 1.336 32.982 31.823 -0.295 0.000 1.002 115 V HN 0.823 nan 8.190 nan 0.000 0.424 116 I N 1.749 122.259 120.570 -0.101 0.000 2.530 116 I HA 1.090 5.258 4.170 -0.002 0.000 0.297 116 I C 0.245 176.457 176.117 0.158 0.000 1.011 116 I CA -0.371 60.946 61.300 0.028 0.000 1.107 116 I CB 2.146 40.167 38.000 0.035 0.000 1.285 116 I HN 0.730 nan 8.210 nan 0.000 0.436 117 G N 2.686 111.606 108.800 0.200 0.000 2.428 117 G HA2 0.453 4.411 3.960 -0.002 0.000 0.304 117 G HA3 0.453 4.411 3.960 -0.002 0.000 0.304 117 G C -0.701 174.287 174.900 0.147 0.000 1.303 117 G CA -0.141 45.052 45.100 0.154 0.000 0.825 117 G HN 0.885 nan 8.290 nan 0.000 0.484 118 T N -1.784 112.815 114.554 0.075 0.000 2.748 118 T HA 0.279 4.628 4.350 -0.002 0.000 0.304 118 T C 1.254 175.994 174.700 0.066 0.000 1.041 118 T CA 0.832 62.976 62.100 0.072 0.000 1.033 118 T CB 1.643 70.539 68.868 0.048 0.000 0.995 118 T HN 0.722 nan 8.240 nan 0.000 0.536 119 E N 0.772 121.005 120.200 0.055 0.000 2.049 119 E HA -0.276 4.072 4.350 -0.002 0.000 0.198 119 E C 1.850 178.476 176.600 0.045 0.000 1.007 119 E CA 1.548 57.974 56.400 0.043 0.000 0.809 119 E CB -0.186 29.535 29.700 0.037 0.000 0.749 119 E HN 0.628 nan 8.360 nan 0.000 0.450 120 N N -0.160 118.569 118.700 0.049 0.000 2.120 120 N HA -0.108 4.630 4.740 -0.002 0.000 0.188 120 N C 1.870 177.411 175.510 0.053 0.000 1.024 120 N CA 1.741 54.818 53.050 0.044 0.000 0.852 120 N CB -0.631 37.884 38.487 0.047 0.000 1.003 120 N HN 0.193 nan 8.380 nan 0.000 0.424 121 T N 2.130 116.727 114.554 0.071 0.000 2.674 121 T HA -0.051 4.298 4.350 -0.002 0.000 0.265 121 T C 1.942 176.711 174.700 0.116 0.000 1.039 121 T CA 0.637 62.796 62.100 0.099 0.000 1.150 121 T CB -0.022 68.925 68.868 0.132 0.000 0.864 121 T HN 0.084 nan 8.240 nan 0.000 0.427 122 I N 1.408 122.036 120.570 0.097 0.000 2.202 122 I HA -0.076 4.092 4.170 -0.002 0.000 0.242 122 I C 2.195 178.349 176.117 0.061 0.000 1.091 122 I CA 1.463 62.813 61.300 0.083 0.000 1.368 122 I CB -0.969 37.062 38.000 0.053 0.000 1.058 122 I HN 0.294 nan 8.210 nan 0.000 0.410 123 K N 0.846 121.273 120.400 0.046 0.000 2.362 123 K HA -0.089 4.229 4.320 -0.002 0.000 0.200 123 K C 2.011 178.629 176.600 0.030 0.000 1.046 123 K CA 1.393 57.699 56.287 0.032 0.000 0.952 123 K CB -0.166 32.348 32.500 0.024 0.000 0.753 123 K HN 0.394 nan 8.250 nan 0.000 0.466 124 S N 0.813 116.534 115.700 0.035 0.000 2.481 124 S HA -0.081 4.388 4.470 -0.002 0.000 0.231 124 S C 0.713 175.327 174.600 0.022 0.000 0.996 124 S CA 0.398 58.611 58.200 0.021 0.000 0.942 124 S CB -0.178 63.029 63.200 0.013 0.000 0.768 124 S HN 0.251 nan 8.310 nan 0.000 0.520 125 N N 0.487 119.212 118.700 0.041 0.000 2.863 125 N HA -0.225 4.513 4.740 -0.002 0.000 0.245 125 N C 0.957 176.490 175.510 0.038 0.000 1.001 125 N CA 1.002 54.079 53.050 0.045 0.000 0.901 125 N CB -1.753 36.751 38.487 0.027 0.000 1.124 125 N HN 0.642 nan 8.380 nan 0.000 0.582 126 A N -0.095 122.734 122.820 0.015 0.000 1.892 126 A HA -0.182 4.136 4.320 -0.002 0.000 0.218 126 A C 1.917 179.449 177.584 -0.086 0.000 1.188 126 A CA 1.805 53.803 52.037 -0.065 0.000 0.631 126 A CB -0.699 18.217 19.000 -0.139 0.000 0.822 126 A HN 0.412 nan 8.150 nan 0.000 0.447 127 Y N -0.596 119.705 120.300 0.003 0.000 2.163 127 Y HA -0.150 4.398 4.550 -0.003 0.000 0.288 127 Y C 2.525 178.427 175.900 0.004 0.000 1.136 127 Y CA 1.814 59.916 58.100 0.003 0.000 1.147 127 Y CB -0.344 38.119 38.460 0.004 0.000 0.987 127 Y HN 0.500 nan 8.280 nan 0.000 0.509 128 E N 0.017 120.319 120.200 0.170 0.000 2.110 128 E HA -0.205 4.143 4.350 -0.002 0.000 0.193 128 E C 1.965 178.602 176.600 0.062 0.000 0.988 128 E CA 1.178 57.638 56.400 0.100 0.000 0.804 128 E CB 0.103 29.847 29.700 0.073 0.000 0.745 128 E HN 0.405 nan 8.360 nan 0.000 0.458 129 E N 0.147 120.371 120.200 0.040 0.000 2.051 129 E HA -0.180 4.169 4.350 -0.002 0.000 0.192 129 E C 2.006 178.611 176.600 0.008 0.000 0.991 129 E CA 1.056 57.465 56.400 0.016 0.000 0.799 129 E CB -0.269 29.430 29.700 -0.001 0.000 0.748 129 E HN 0.345 nan 8.360 nan 0.000 0.449 130 A N 1.173 123.990 122.820 -0.005 0.000 1.933 130 A HA -0.121 4.198 4.320 -0.002 0.000 0.218 130 A C 2.392 179.986 177.584 0.018 0.000 1.175 130 A CA 0.968 52.996 52.037 -0.014 0.000 0.628 130 A CB -0.658 18.306 19.000 -0.060 0.000 0.814 130 A HN 0.143 nan 8.150 nan 0.000 0.444 131 L N -1.176 120.077 121.223 0.050 0.000 2.017 131 L HA -0.160 4.178 4.340 -0.002 0.000 0.208 131 L C 2.316 179.209 176.870 0.039 0.000 1.073 131 L CA 0.792 55.666 54.840 0.058 0.000 0.745 131 L CB -0.425 41.683 42.059 0.083 0.000 0.894 131 L HN 0.278 nan 8.230 nan 0.000 0.432 132 L N -0.400 120.845 121.223 0.035 0.000 2.291 132 L HA -0.038 4.301 4.340 -0.002 0.000 0.214 132 L C 2.640 179.520 176.870 0.017 0.000 1.120 132 L CA 1.569 56.425 54.840 0.026 0.000 0.799 132 L CB -1.287 40.788 42.059 0.026 0.000 0.925 132 L HN 0.142 nan 8.230 nan 0.000 0.446 133 A N -0.887 121.941 122.820 0.012 0.000 1.933 133 A HA -0.144 4.175 4.320 -0.002 0.000 0.218 133 A C 2.279 179.866 177.584 0.005 0.000 1.175 133 A CA 1.546 53.586 52.037 0.005 0.000 0.628 133 A CB -0.459 18.540 19.000 -0.002 0.000 0.814 133 A HN 0.394 nan 8.150 nan 0.000 0.444 134 L N -1.452 119.776 121.223 0.008 0.000 2.145 134 L HA 0.079 4.417 4.340 -0.002 0.000 0.201 134 L C 0.724 177.600 176.870 0.010 0.000 1.075 134 L CA 0.663 55.507 54.840 0.007 0.000 0.773 134 L CB -0.040 42.025 42.059 0.010 0.000 0.936 134 L HN 0.365 nan 8.230 nan 0.000 0.451 135 N N -0.607 118.102 118.700 0.016 0.000 2.609 135 N HA 0.196 4.934 4.740 -0.002 0.000 0.268 135 N C -2.252 173.269 175.510 0.018 0.000 1.106 135 N CA -1.848 51.212 53.050 0.016 0.000 0.823 135 N CB 1.504 40.003 38.487 0.020 0.000 1.263 135 N HN -0.218 nan 8.380 nan 0.000 0.533 136 P HA 0.001 nan 4.420 nan 0.000 0.225 136 P C 0.039 177.348 177.300 0.015 0.000 1.148 136 P CA 0.970 64.079 63.100 0.014 0.000 0.779 136 P CB 0.389 32.095 31.700 0.009 0.000 0.780 137 D N -0.991 119.418 120.400 0.014 0.000 2.328 137 D HA 0.074 4.713 4.640 -0.002 0.000 0.226 137 D C 0.791 177.103 176.300 0.019 0.000 1.066 137 D CA 0.240 54.247 54.000 0.012 0.000 0.861 137 D CB 0.122 40.926 40.800 0.007 0.000 0.912 137 D HN 0.249 nan 8.370 nan 0.000 0.521 138 L N 0.368 121.609 121.223 0.030 0.000 2.453 138 L HA 0.243 4.582 4.340 -0.002 0.000 0.261 138 L C 0.424 177.330 176.870 0.060 0.000 1.179 138 L CA -0.196 54.673 54.840 0.048 0.000 0.813 138 L CB 0.571 42.661 42.059 0.052 0.000 1.110 138 L HN -0.418 nan 8.230 nan 0.000 0.466 139 K N 1.161 121.623 120.400 0.104 0.000 2.450 139 K HA 0.497 4.816 4.320 -0.002 0.000 0.257 139 K C -1.340 175.381 176.600 0.201 0.000 0.953 139 K CA -0.322 56.056 56.287 0.152 0.000 0.844 139 K CB 1.984 34.571 32.500 0.144 0.000 1.103 139 K HN 0.190 nan 8.250 nan 0.000 0.429 140 V N 2.980 122.960 119.914 0.110 0.000 2.459 140 V HA 0.366 4.484 4.120 -0.002 0.000 0.295 140 V C -0.299 175.804 176.094 0.014 0.000 1.029 140 V CA -0.902 61.425 62.300 0.046 0.000 0.874 140 V CB 1.631 33.481 31.823 0.045 0.000 0.985 140 V HN 0.625 nan 8.190 nan 0.000 0.438 141 E N 3.695 123.859 120.200 -0.060 0.000 2.158 141 E HA 0.461 4.809 4.350 -0.002 0.000 0.271 141 E C -1.059 175.502 176.600 -0.065 0.000 0.911 141 E CA -0.548 55.811 56.400 -0.068 0.000 0.767 141 E CB 1.920 31.535 29.700 -0.142 0.000 1.120 141 E HN 0.612 nan 8.360 nan 0.000 0.405 142 N N 2.398 121.074 118.700 -0.040 0.000 2.361 142 N HA 0.541 5.280 4.740 -0.002 0.000 0.302 142 N C -0.966 174.518 175.510 -0.044 0.000 1.074 142 N CA -0.695 52.334 53.050 -0.035 0.000 0.850 142 N CB 2.248 40.734 38.487 -0.000 0.000 1.228 142 N HN 0.213 nan 8.380 nan 0.000 0.491 143 L N 1.224 122.419 121.223 -0.046 0.000 2.562 143 L HA 0.525 4.864 4.340 -0.002 0.000 0.266 143 L C -1.130 175.722 176.870 -0.030 0.000 0.949 143 L CA -0.488 54.319 54.840 -0.056 0.000 0.879 143 L CB 1.492 43.494 42.059 -0.094 0.000 1.278 143 L HN 0.654 nan 8.230 nan 0.000 0.404 144 A N 3.559 126.367 122.820 -0.019 0.000 2.354 144 A HA 0.610 4.928 4.320 -0.002 0.000 0.269 144 A C -0.239 177.337 177.584 -0.012 0.000 1.109 144 A CA -0.236 51.809 52.037 0.013 0.000 0.800 144 A CB 0.342 19.353 19.000 0.018 0.000 1.045 144 A HN 0.851 nan 8.150 nan 0.000 0.489 145 C N 4.642 123.955 119.300 0.020 0.000 3.335 145 C HA 0.325 4.784 4.460 -0.002 0.000 0.217 145 C C -1.025 173.968 174.990 0.006 0.000 1.330 145 C CA -0.649 58.343 59.018 -0.045 0.000 1.470 145 C CB 0.173 27.814 27.740 -0.165 0.000 1.806 145 C HN 0.826 nan 8.230 nan 0.000 0.468 146 P HA -0.160 nan 4.420 nan 0.000 0.217 146 P C 1.297 178.608 177.300 0.019 0.000 1.148 146 P CA 1.435 64.551 63.100 0.027 0.000 0.828 146 P CB 0.256 31.967 31.700 0.018 0.000 0.783 147 L N -1.405 119.808 121.223 -0.017 0.000 2.275 147 L HA -0.082 4.257 4.340 -0.002 0.000 0.215 147 L C 2.772 179.644 176.870 0.003 0.000 1.119 147 L CA 0.762 55.591 54.840 -0.018 0.000 0.790 147 L CB -0.902 41.114 42.059 -0.072 0.000 0.919 147 L HN -0.087 nan 8.230 nan 0.000 0.443 148 L N -0.943 120.261 121.223 -0.031 0.000 2.056 148 L HA -0.162 4.176 4.340 -0.002 0.000 0.207 148 L C 2.597 179.568 176.870 0.168 0.000 1.078 148 L CA 0.781 55.620 54.840 -0.001 0.000 0.749 148 L CB -0.679 41.232 42.059 -0.246 0.000 0.901 148 L HN 0.041 nan 8.230 nan 0.000 0.433 149 V N 0.383 120.381 119.914 0.139 0.000 2.233 149 V HA -0.184 3.935 4.120 -0.002 0.000 0.247 149 V C -0.034 176.122 176.094 0.103 0.000 1.050 149 V CA 2.242 64.541 62.300 -0.003 0.000 1.010 149 V CB -1.566 30.137 31.823 -0.201 0.000 0.637 149 V HN 0.324 nan 8.190 nan 0.000 0.444 150 P HA -0.202 nan 4.420 nan 0.000 0.215 150 P C 1.718 179.109 177.300 0.151 0.000 1.153 150 P CA 1.545 64.711 63.100 0.110 0.000 0.853 150 P CB -0.160 31.593 31.700 0.088 0.000 0.788 151 F N 1.109 121.069 119.950 0.017 0.000 2.095 151 F HA -0.198 4.328 4.527 -0.002 0.000 0.298 151 F C 1.916 177.747 175.800 0.052 0.000 1.104 151 F CA 1.671 59.660 58.000 -0.020 0.000 1.232 151 F CB -0.867 38.053 39.000 -0.134 0.000 0.987 151 F HN -0.204 nan 8.300 nan 0.000 0.475 152 V N -2.010 117.996 119.914 0.153 0.000 3.217 152 V HA -0.056 4.063 4.120 -0.002 0.000 0.264 152 V C 1.292 177.641 176.094 0.425 0.000 1.135 152 V CA 1.718 64.145 62.300 0.211 0.000 1.142 152 V CB -0.742 31.213 31.823 0.220 0.000 0.754 152 V HN 0.447 nan 8.190 nan 0.000 0.484 153 E N 1.314 121.694 120.200 0.301 0.000 2.463 153 E HA 0.107 4.456 4.350 -0.002 0.000 0.193 153 E C 1.490 178.121 176.600 0.052 0.000 1.041 153 E CA 0.649 57.174 56.400 0.208 0.000 0.879 153 E CB 0.292 30.112 29.700 0.201 0.000 0.997 153 E HN 0.842 nan 8.360 nan 0.000 0.478 154 S N -0.066 115.633 115.700 -0.001 0.000 2.622 154 S HA 0.390 4.859 4.470 -0.002 0.000 0.236 154 S C 0.780 175.341 174.600 -0.066 0.000 0.956 154 S CA 0.012 58.180 58.200 -0.054 0.000 0.971 154 S CB 0.362 63.503 63.200 -0.098 0.000 0.782 154 S HN 0.284 nan 8.310 nan 0.000 0.468 155 G N 1.310 110.086 108.800 -0.040 0.000 2.685 155 G HA2 -0.132 3.826 3.960 -0.002 0.000 0.387 155 G HA3 -0.132 3.826 3.960 -0.002 0.000 0.387 155 G C -0.861 174.027 174.900 -0.020 0.000 1.324 155 G CA -0.932 44.139 45.100 -0.049 0.000 0.878 155 G HN 0.497 nan 8.290 nan 0.000 0.527 156 K N -0.533 119.821 120.400 -0.077 0.000 2.276 156 K HA 0.543 4.862 4.320 -0.002 0.000 0.259 156 K C 0.063 176.606 176.600 -0.095 0.000 1.001 156 K CA 0.857 57.036 56.287 -0.179 0.000 0.927 156 K CB 0.241 32.627 32.500 -0.189 0.000 0.969 156 K HN 0.769 nan 8.250 nan 0.000 0.490 157 F N -1.559 118.344 119.950 -0.078 0.000 2.645 157 F HA 0.445 4.971 4.527 -0.001 0.000 0.310 157 F C -1.108 174.709 175.800 0.029 0.000 1.102 157 F CA -1.472 56.502 58.000 -0.043 0.000 0.952 157 F CB 0.421 39.363 39.000 -0.097 0.000 1.326 157 F HN 0.129 nan 8.300 nan 0.000 0.456 158 L N 1.870 123.282 121.223 0.315 0.000 2.436 158 L HA 0.269 4.608 4.340 -0.002 0.000 0.265 158 L C 0.676 177.737 176.870 0.319 0.000 1.168 158 L CA -0.157 54.811 54.840 0.214 0.000 0.815 158 L CB 0.543 42.689 42.059 0.144 0.000 1.109 158 L HN 0.697 nan 8.230 nan 0.000 0.462 159 D N -0.287 120.231 120.400 0.195 0.000 2.144 159 D HA -0.197 4.442 4.640 -0.002 0.000 0.199 159 D C 1.788 178.167 176.300 0.132 0.000 0.984 159 D CA 1.215 55.322 54.000 0.179 0.000 0.834 159 D CB 0.151 41.012 40.800 0.101 0.000 0.955 159 D HN 0.540 nan 8.370 nan 0.000 0.465 160 Q N -0.378 119.483 119.800 0.101 0.000 2.172 160 Q HA -0.097 4.242 4.340 -0.002 0.000 0.200 160 Q C 1.568 177.594 176.000 0.042 0.000 0.964 160 Q CA 1.195 57.031 55.803 0.055 0.000 0.855 160 Q CB 0.144 28.907 28.738 0.042 0.000 0.918 160 Q HN 0.202 nan 8.270 nan 0.000 0.444 161 T N 0.463 115.080 114.554 0.105 0.000 2.737 161 T HA -0.071 4.277 4.350 -0.002 0.000 0.265 161 T C 1.804 176.478 174.700 -0.044 0.000 1.038 161 T CA 1.165 63.323 62.100 0.097 0.000 1.144 161 T CB -0.322 68.700 68.868 0.256 0.000 0.866 161 T HN 0.426 nan 8.240 nan 0.000 0.434 162 A N 2.125 124.962 122.820 0.028 0.000 1.902 162 A HA -0.173 4.145 4.320 -0.002 0.000 0.217 162 A C 2.094 179.508 177.584 -0.283 0.000 1.181 162 A CA 1.782 53.662 52.037 -0.263 0.000 0.623 162 A CB -0.723 18.261 19.000 -0.026 0.000 0.818 162 A HN 0.343 nan 8.150 nan 0.000 0.443 163 D N -0.158 120.167 120.400 -0.125 0.000 2.104 163 D HA -0.158 4.481 4.640 -0.002 0.000 0.194 163 D C 1.932 178.096 176.300 -0.226 0.000 0.994 163 D CA 1.615 55.535 54.000 -0.133 0.000 0.830 163 D CB -0.419 40.354 40.800 -0.045 0.000 0.959 163 D HN 0.671 nan 8.370 nan 0.000 0.452 164 E N -0.087 119.989 120.200 -0.205 0.000 2.051 164 E HA -0.154 4.195 4.350 -0.002 0.000 0.192 164 E C 2.177 178.584 176.600 -0.322 0.000 0.991 164 E CA 0.418 56.686 56.400 -0.221 0.000 0.799 164 E CB -0.077 29.532 29.700 -0.150 0.000 0.748 164 E HN 0.167 nan 8.360 nan 0.000 0.449 165 I N 0.466 120.759 120.570 -0.461 0.000 2.315 165 I HA -0.208 3.961 4.170 -0.002 0.000 0.248 165 I C 2.076 177.886 176.117 -0.512 0.000 1.117 165 I CA 0.907 61.865 61.300 -0.570 0.000 1.404 165 I CB 0.073 37.424 38.000 -1.082 0.000 1.071 165 I HN -0.092 nan 8.210 nan 0.000 0.419 166 V N 1.058 120.656 119.914 -0.526 0.000 2.307 166 V HA -0.305 3.814 4.120 -0.002 0.000 0.245 166 V C 2.560 178.268 176.094 -0.643 0.000 1.045 166 V CA 2.233 64.234 62.300 -0.499 0.000 1.024 166 V CB -0.809 30.769 31.823 -0.408 0.000 0.651 166 V HN 0.479 nan 8.190 nan 0.000 0.449 167 K N -0.206 119.719 120.400 -0.793 0.000 2.063 167 K HA -0.211 4.107 4.320 -0.002 0.000 0.208 167 K C 2.053 178.426 176.600 -0.378 0.000 1.048 167 K CA 2.123 57.804 56.287 -1.010 0.000 0.928 167 K CB -0.343 31.792 32.500 -0.608 0.000 0.713 167 K HN 0.489 nan 8.250 nan 0.000 0.442 168 T N 0.357 114.758 114.554 -0.254 0.000 2.867 168 T HA -0.056 4.293 4.350 -0.002 0.000 0.268 168 T C 1.884 176.612 174.700 0.046 0.000 1.057 168 T CA 1.559 63.621 62.100 -0.062 0.000 1.136 168 T CB -0.050 68.744 68.868 -0.124 0.000 0.874 168 T HN 0.248 nan 8.240 nan 0.000 0.466 169 S N 0.833 116.446 115.700 -0.144 0.000 2.406 169 S HA 0.154 4.623 4.470 -0.002 0.000 0.224 169 S C 1.497 175.983 174.600 -0.190 0.000 1.030 169 S CA 0.471 58.569 58.200 -0.170 0.000 0.958 169 S CB -0.058 62.985 63.200 -0.262 0.000 0.811 169 S HN 0.191 nan 8.310 nan 0.000 0.489 170 L N 1.472 122.590 121.223 -0.175 0.000 2.607 170 L HA 0.234 4.572 4.340 -0.002 0.000 0.228 170 L C 1.676 178.599 176.870 0.088 0.000 1.123 170 L CA 0.219 55.019 54.840 -0.066 0.000 0.890 170 L CB -1.071 41.010 42.059 0.036 0.000 1.103 170 L HN 0.460 nan 8.230 nan 0.000 0.468 171 Y N -0.466 119.865 120.300 0.053 0.000 2.181 171 Y HA -0.187 4.361 4.550 -0.003 0.000 0.284 171 Y C -0.698 175.251 175.900 0.082 0.000 1.179 171 Y CA 1.005 59.190 58.100 0.143 0.000 1.179 171 Y CB -2.535 35.961 38.460 0.062 0.000 0.973 171 Y HN 0.201 nan 8.280 nan 0.000 0.519 172 P HA -0.150 nan 4.420 nan 0.000 0.218 172 P C 1.566 178.820 177.300 -0.077 0.000 1.148 172 P CA 1.718 64.684 63.100 -0.223 0.000 0.822 172 P CB -0.129 31.354 31.700 -0.362 0.000 0.784 173 L N -0.994 120.188 121.223 -0.068 0.000 2.141 173 L HA -0.112 4.227 4.340 -0.002 0.000 0.209 173 L C 2.365 179.215 176.870 -0.034 0.000 1.094 173 L CA 1.138 55.947 54.840 -0.053 0.000 0.763 173 L CB -0.746 41.281 42.059 -0.053 0.000 0.908 173 L HN -0.096 nan 8.230 nan 0.000 0.437 174 K N 0.415 120.815 120.400 -0.001 0.000 2.211 174 K HA -0.181 4.137 4.320 -0.002 0.000 0.204 174 K C 1.495 178.080 176.600 -0.025 0.000 1.047 174 K CA 1.320 57.574 56.287 -0.055 0.000 0.935 174 K CB -0.243 32.222 32.500 -0.057 0.000 0.728 174 K HN 0.468 nan 8.250 nan 0.000 0.452 175 D N 0.375 120.782 120.400 0.012 0.000 2.183 175 D HA -0.084 4.554 4.640 -0.002 0.000 0.203 175 D C 1.229 177.544 176.300 0.025 0.000 0.969 175 D CA 0.700 54.714 54.000 0.022 0.000 0.842 175 D CB -0.193 40.630 40.800 0.039 0.000 0.957 175 D HN 0.321 nan 8.370 nan 0.000 0.484 176 T N -0.616 113.950 114.554 0.021 0.000 2.766 176 T HA 0.166 4.515 4.350 -0.002 0.000 0.295 176 T C 1.114 175.859 174.700 0.075 0.000 1.024 176 T CA -0.413 61.725 62.100 0.063 0.000 1.018 176 T CB 1.329 70.193 68.868 -0.007 0.000 1.002 176 T HN -0.017 nan 8.240 nan 0.000 0.532 177 S N 0.377 116.207 115.700 0.217 0.000 2.574 177 S HA 0.239 4.708 4.470 -0.002 0.000 0.242 177 S C 0.878 175.621 174.600 0.238 0.000 0.982 177 S CA -0.930 57.395 58.200 0.209 0.000 0.977 177 S CB -1.287 62.015 63.200 0.170 0.000 0.814 177 S HN 0.850 nan 8.310 nan 0.000 0.464 178 I N 0.336 120.897 120.570 -0.014 0.000 2.815 178 I HA 0.213 4.382 4.170 -0.002 0.000 0.291 178 I C 0.672 176.779 176.117 -0.017 0.000 1.209 178 I CA 0.001 61.210 61.300 -0.152 0.000 1.431 178 I CB 0.520 38.346 38.000 -0.290 0.000 1.351 178 I HN 0.147 nan 8.210 nan 0.000 0.585 179 D N 2.734 123.142 120.400 0.015 0.000 2.433 179 D HA 0.162 4.800 4.640 -0.002 0.000 0.211 179 D C -0.190 176.117 176.300 0.011 0.000 1.114 179 D CA -0.234 53.782 54.000 0.027 0.000 0.837 179 D CB 0.439 41.267 40.800 0.046 0.000 0.984 179 D HN 0.507 nan 8.370 nan 0.000 0.505 180 S N -0.057 115.634 115.700 -0.014 0.000 2.546 180 S HA 0.548 5.017 4.470 -0.002 0.000 0.272 180 S C -1.647 172.926 174.600 -0.045 0.000 1.140 180 S CA -0.827 57.363 58.200 -0.018 0.000 0.920 180 S CB 2.088 65.285 63.200 -0.004 0.000 1.083 180 S HN 0.219 nan 8.310 nan 0.000 0.476 181 L N 3.647 124.845 121.223 -0.041 0.000 2.372 181 L HA 0.646 4.984 4.340 -0.002 0.000 0.274 181 L C -1.389 175.448 176.870 -0.055 0.000 0.988 181 L CA -0.394 54.411 54.840 -0.058 0.000 0.833 181 L CB 0.803 42.833 42.059 -0.048 0.000 1.236 181 L HN 0.701 nan 8.230 nan 0.000 0.410 182 I N 5.863 126.374 120.570 -0.099 0.000 2.371 182 I HA 0.183 4.352 4.170 -0.002 0.000 0.290 182 I C -0.094 175.956 176.117 -0.111 0.000 1.028 182 I CA -0.276 60.951 61.300 -0.121 0.000 1.345 182 I CB 0.891 38.742 38.000 -0.247 0.000 1.407 182 I HN 0.471 nan 8.210 nan 0.000 0.501 183 L N 7.051 128.262 121.223 -0.020 0.000 2.404 183 L HA 0.209 4.547 4.340 -0.002 0.000 0.277 183 L C 1.249 178.110 176.870 -0.014 0.000 1.184 183 L CA -0.194 54.700 54.840 0.089 0.000 1.013 183 L CB 0.040 42.177 42.059 0.130 0.000 1.318 183 L HN 0.791 nan 8.230 nan 0.000 0.435 184 G N 1.721 110.459 108.800 -0.102 0.000 3.452 184 G HA2 0.193 4.151 3.960 -0.002 0.000 0.258 184 G HA3 0.193 4.151 3.960 -0.002 0.000 0.258 184 G C -0.152 174.664 174.900 -0.141 0.000 1.305 184 G CA -0.064 44.965 45.100 -0.117 0.000 1.514 184 G HN 0.600 nan 8.290 nan 0.000 0.593 185 C N 0.023 119.110 119.300 -0.356 0.000 3.006 185 C HA 0.470 4.928 4.460 -0.002 0.000 0.359 185 C C 1.916 176.709 174.990 -0.327 0.000 1.103 185 C CA 0.195 58.905 59.018 -0.513 0.000 1.286 185 C CB 0.789 27.752 27.740 -1.294 0.000 1.694 185 C HN 0.554 nan 8.230 nan 0.000 0.511 186 T N 0.952 115.459 114.554 -0.079 0.000 2.778 186 T HA -0.233 4.115 4.350 -0.002 0.000 0.269 186 T C 1.134 175.809 174.700 -0.042 0.000 1.050 186 T CA 2.348 64.458 62.100 0.017 0.000 1.137 186 T CB -0.463 68.478 68.868 0.122 0.000 0.860 186 T HN 0.908 nan 8.240 nan 0.000 0.468 187 H N -0.069 118.897 119.070 -0.173 0.000 2.470 187 H HA 0.236 4.792 4.556 0.000 0.000 0.289 187 H C 1.842 177.157 175.328 -0.022 0.000 1.033 187 H CA 0.728 56.675 56.048 -0.168 0.000 1.331 187 H CB -0.612 29.159 29.762 0.014 0.000 1.414 187 H HN 0.581 nan 8.280 nan 0.000 0.545 188 Y N 0.039 120.340 120.300 0.001 0.000 2.333 188 Y HA -0.102 4.446 4.550 -0.003 0.000 0.290 188 Y C -0.531 175.328 175.900 -0.068 0.000 1.144 188 Y CA -0.128 57.950 58.100 -0.037 0.000 1.228 188 Y CB -1.074 37.371 38.460 -0.024 0.000 0.985 188 Y HN 0.282 nan 8.280 nan 0.000 0.542 189 P HA -0.197 nan 4.420 nan 0.000 0.219 189 P C 1.351 178.637 177.300 -0.025 0.000 1.146 189 P CA 1.277 64.386 63.100 0.016 0.000 0.808 189 P CB -0.061 31.636 31.700 -0.006 0.000 0.779 190 I N -1.579 118.911 120.570 -0.133 0.000 2.423 190 I HA -0.175 3.994 4.170 -0.002 0.000 0.254 190 I C 1.718 177.867 176.117 0.054 0.000 1.151 190 I CA 1.608 62.806 61.300 -0.170 0.000 1.421 190 I CB -1.264 36.443 38.000 -0.488 0.000 1.079 190 I HN 0.067 nan 8.210 nan 0.000 0.431 191 L N -0.138 121.118 121.223 0.055 0.000 2.818 191 L HA 0.117 4.455 4.340 -0.002 0.000 0.243 191 L C 2.066 178.961 176.870 0.042 0.000 1.185 191 L CA -0.034 54.850 54.840 0.074 0.000 0.988 191 L CB -0.148 41.893 42.059 -0.029 0.000 1.292 191 L HN 0.094 nan 8.230 nan 0.000 0.519 192 K N 1.055 121.481 120.400 0.045 0.000 2.044 192 K HA -0.238 4.080 4.320 -0.002 0.000 0.210 192 K C 1.604 178.225 176.600 0.035 0.000 1.049 192 K CA 1.874 58.182 56.287 0.035 0.000 0.927 192 K CB 0.142 32.661 32.500 0.033 0.000 0.713 192 K HN 0.416 nan 8.250 nan 0.000 0.443 193 E N -0.244 119.986 120.200 0.049 0.000 2.077 193 E HA -0.193 4.155 4.350 -0.002 0.000 0.193 193 E C 2.005 178.634 176.600 0.048 0.000 0.989 193 E CA 1.081 57.510 56.400 0.047 0.000 0.800 193 E CB -0.135 29.598 29.700 0.055 0.000 0.746 193 E HN 0.450 nan 8.360 nan 0.000 0.452 194 A N 1.168 124.022 122.820 0.057 0.000 1.930 194 A HA -0.124 4.194 4.320 -0.002 0.000 0.217 194 A C 2.164 179.766 177.584 0.030 0.000 1.175 194 A CA 0.869 52.928 52.037 0.036 0.000 0.627 194 A CB -0.473 18.530 19.000 0.005 0.000 0.815 194 A HN 0.115 nan 8.150 nan 0.000 0.443 195 I N -0.889 119.688 120.570 0.012 0.000 2.252 195 I HA -0.258 3.911 4.170 -0.002 0.000 0.245 195 I C 2.717 178.867 176.117 0.055 0.000 1.102 195 I CA 1.663 62.980 61.300 0.028 0.000 1.385 195 I CB -0.192 37.800 38.000 -0.012 0.000 1.064 195 I HN 0.385 nan 8.210 nan 0.000 0.414 196 Q N 1.154 120.972 119.800 0.029 0.000 2.084 196 Q HA -0.173 4.165 4.340 -0.002 0.000 0.202 196 Q C 2.257 178.263 176.000 0.010 0.000 0.978 196 Q CA 1.654 57.464 55.803 0.010 0.000 0.844 196 Q CB -0.079 28.660 28.738 0.003 0.000 0.898 196 Q HN 0.283 nan 8.270 nan 0.000 0.426 197 R N -1.134 119.386 120.500 0.034 0.000 2.080 197 R HA -0.196 4.143 4.340 -0.002 0.000 0.236 197 R C 2.228 178.566 176.300 0.062 0.000 1.137 197 R CA 1.692 57.815 56.100 0.038 0.000 0.943 197 R CB -0.643 29.688 30.300 0.052 0.000 0.846 197 R HN 0.374 nan 8.270 nan 0.000 0.431 198 Y N 0.881 121.156 120.300 -0.041 0.000 2.163 198 Y HA -0.173 4.375 4.550 -0.003 0.000 0.288 198 Y C 2.215 178.093 175.900 -0.037 0.000 1.136 198 Y CA 1.484 59.559 58.100 -0.042 0.000 1.147 198 Y CB -0.044 38.382 38.460 -0.057 0.000 0.987 198 Y HN -0.069 nan 8.280 nan 0.000 0.509 199 M N 0.050 119.583 119.600 -0.112 0.000 2.319 199 M HA 0.158 4.637 4.480 -0.002 0.000 0.265 199 M C 1.159 177.363 176.300 -0.160 0.000 1.068 199 M CA 1.292 56.478 55.300 -0.191 0.000 1.118 199 M CB -1.723 30.835 32.600 -0.069 0.000 1.395 199 M HN 0.372 nan 8.290 nan 0.000 0.435 200 G N 1.023 109.751 108.800 -0.120 0.000 2.619 200 G HA2 -0.148 3.810 3.960 -0.002 0.000 0.686 200 G HA3 -0.148 3.810 3.960 -0.002 0.000 0.686 200 G C 0.238 175.045 174.900 -0.155 0.000 1.256 200 G CA -0.077 44.947 45.100 -0.128 0.000 0.826 200 G HN 0.532 nan 8.290 nan 0.000 0.619 201 E N -0.724 119.315 120.200 -0.270 0.000 2.516 201 E HA -0.041 4.308 4.350 -0.002 0.000 0.199 201 E C 0.731 177.092 176.600 -0.398 0.000 1.069 201 E CA 0.951 57.154 56.400 -0.329 0.000 0.876 201 E CB -0.048 29.431 29.700 -0.367 0.000 0.843 201 E HN 0.602 nan 8.360 nan 0.000 0.530 202 H N 0.440 119.495 119.070 -0.025 0.000 2.505 202 H HA 0.299 4.853 4.556 -0.002 0.000 0.286 202 H C -0.524 174.791 175.328 -0.022 0.000 1.072 202 H CA -0.152 55.884 56.048 -0.020 0.000 1.141 202 H CB 0.759 30.508 29.762 -0.020 0.000 1.550 202 H HN -0.016 nan 8.280 nan 0.000 0.547 203 V N 2.230 122.160 119.914 0.026 0.000 2.444 203 V HA 0.139 4.258 4.120 -0.002 0.000 0.294 203 V C 0.081 176.174 176.094 -0.002 0.000 1.022 203 V CA -1.158 61.148 62.300 0.010 0.000 0.850 203 V CB 1.985 33.797 31.823 -0.018 0.000 0.992 203 V HN 0.277 nan 8.190 nan 0.000 0.426 204 N N 5.069 123.773 118.700 0.006 0.000 2.442 204 N HA 0.307 5.045 4.740 -0.002 0.000 0.265 204 N C -0.641 174.868 175.510 -0.002 0.000 1.138 204 N CA -0.292 52.760 53.050 0.004 0.000 0.956 204 N CB 1.450 39.944 38.487 0.011 0.000 1.067 204 N HN 0.414 nan 8.380 nan 0.000 0.474 205 I N 3.842 124.412 120.570 -0.001 0.000 2.315 205 I HA 0.344 4.512 4.170 -0.002 0.000 0.291 205 I C 0.588 176.710 176.117 0.008 0.000 1.006 205 I CA -0.492 60.809 61.300 0.002 0.000 1.265 205 I CB 0.469 38.472 38.000 0.005 0.000 1.387 205 I HN 0.259 nan 8.210 nan 0.000 0.475 206 I N 5.127 125.701 120.570 0.008 0.000 2.362 206 I HA 0.218 4.386 4.170 -0.002 0.000 0.289 206 I C 0.331 176.462 176.117 0.023 0.000 0.994 206 I CA -0.196 61.113 61.300 0.015 0.000 1.158 206 I CB 1.440 39.447 38.000 0.013 0.000 1.315 206 I HN 0.461 nan 8.210 nan 0.000 0.451 207 S N 3.491 119.208 115.700 0.028 0.000 2.499 207 S HA 0.160 4.629 4.470 -0.002 0.000 0.279 207 S C 1.150 175.774 174.600 0.040 0.000 1.219 207 S CA -0.552 57.668 58.200 0.033 0.000 1.062 207 S CB 1.660 64.877 63.200 0.029 0.000 0.978 207 S HN 0.683 nan 8.310 nan 0.000 0.489 208 S N 3.205 118.932 115.700 0.046 0.000 2.382 208 S HA -0.089 4.380 4.470 -0.002 0.000 0.228 208 S C 2.222 176.852 174.600 0.050 0.000 1.027 208 S CA 1.282 59.520 58.200 0.063 0.000 0.991 208 S CB -0.505 62.740 63.200 0.075 0.000 0.823 208 S HN 0.899 nan 8.310 nan 0.000 0.469 209 G N 1.766 110.591 108.800 0.041 0.000 2.421 209 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.216 209 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.216 209 G C 0.958 175.876 174.900 0.031 0.000 1.171 209 G CA 1.083 46.206 45.100 0.038 0.000 0.775 209 G HN 0.404 nan 8.290 nan 0.000 0.543 210 D N 0.647 121.063 120.400 0.027 0.000 2.123 210 D HA -0.065 4.574 4.640 -0.002 0.000 0.196 210 D C 2.477 178.792 176.300 0.025 0.000 0.992 210 D CA 0.983 54.996 54.000 0.022 0.000 0.833 210 D CB -0.054 40.758 40.800 0.021 0.000 0.954 210 D HN 0.222 nan 8.370 nan 0.000 0.455 211 E N -0.104 120.114 120.200 0.031 0.000 2.107 211 E HA -0.046 4.302 4.350 -0.002 0.000 0.191 211 E C 2.154 178.772 176.600 0.030 0.000 0.982 211 E CA 0.800 57.220 56.400 0.032 0.000 0.809 211 E CB -0.577 29.148 29.700 0.041 0.000 0.756 211 E HN 0.269 nan 8.360 nan 0.000 0.459 212 T N 1.371 115.945 114.554 0.033 0.000 2.777 212 T HA -0.044 4.304 4.350 -0.002 0.000 0.266 212 T C 1.965 176.681 174.700 0.026 0.000 1.040 212 T CA 1.314 63.432 62.100 0.029 0.000 1.141 212 T CB -0.171 68.718 68.868 0.034 0.000 0.868 212 T HN 0.261 nan 8.240 nan 0.000 0.444 213 A N 1.697 124.532 122.820 0.026 0.000 1.978 213 A HA -0.123 4.195 4.320 -0.002 0.000 0.220 213 A C 2.275 179.873 177.584 0.022 0.000 1.170 213 A CA 1.806 53.856 52.037 0.023 0.000 0.636 213 A CB -0.547 18.464 19.000 0.019 0.000 0.810 213 A HN 0.441 nan 8.150 nan 0.000 0.448 214 R N -0.391 120.122 120.500 0.022 0.000 2.090 214 R HA -0.131 4.208 4.340 -0.002 0.000 0.228 214 R C 2.076 178.388 176.300 0.021 0.000 1.110 214 R CA 1.641 57.754 56.100 0.021 0.000 0.973 214 R CB -0.241 30.071 30.300 0.020 0.000 0.869 214 R HN 0.575 nan 8.270 nan 0.000 0.440 215 E N -0.205 120.006 120.200 0.019 0.000 2.110 215 E HA -0.134 4.215 4.350 -0.002 0.000 0.193 215 E C 1.775 178.387 176.600 0.020 0.000 0.988 215 E CA 1.368 57.777 56.400 0.016 0.000 0.804 215 E CB 0.057 29.764 29.700 0.012 0.000 0.745 215 E HN 0.175 nan 8.360 nan 0.000 0.458 216 V N 0.097 120.025 119.914 0.023 0.000 2.295 216 V HA -0.254 3.865 4.120 -0.002 0.000 0.246 216 V C 2.403 178.517 176.094 0.032 0.000 1.049 216 V CA 1.889 64.205 62.300 0.026 0.000 1.024 216 V CB -0.660 31.177 31.823 0.024 0.000 0.648 216 V HN 0.364 nan 8.190 nan 0.000 0.447 217 S N -0.629 115.089 115.700 0.030 0.000 2.370 217 S HA -0.237 4.232 4.470 -0.002 0.000 0.226 217 S C 2.084 176.710 174.600 0.043 0.000 1.033 217 S CA 2.418 60.639 58.200 0.033 0.000 1.011 217 S CB -0.400 62.817 63.200 0.029 0.000 0.852 217 S HN 0.711 nan 8.310 nan 0.000 0.457 218 T N 2.423 117.002 114.554 0.041 0.000 2.674 218 T HA -0.014 4.334 4.350 -0.002 0.000 0.265 218 T C 1.741 176.492 174.700 0.086 0.000 1.039 218 T CA 1.711 63.842 62.100 0.052 0.000 1.150 218 T CB -0.415 68.469 68.868 0.028 0.000 0.864 218 T HN 0.422 nan 8.240 nan 0.000 0.427 219 I N 0.659 121.273 120.570 0.073 0.000 2.252 219 I HA -0.114 4.054 4.170 -0.002 0.000 0.245 219 I C 2.300 178.490 176.117 0.123 0.000 1.102 219 I CA 1.120 62.486 61.300 0.110 0.000 1.385 219 I CB -0.432 37.610 38.000 0.069 0.000 1.064 219 I HN 0.179 nan 8.210 nan 0.000 0.414 220 L N -0.227 121.041 121.223 0.075 0.000 2.083 220 L HA -0.230 4.108 4.340 -0.002 0.000 0.209 220 L C 2.742 179.643 176.870 0.052 0.000 1.083 220 L CA 1.396 56.269 54.840 0.055 0.000 0.752 220 L CB -0.567 41.515 42.059 0.038 0.000 0.899 220 L HN 0.256 nan 8.230 nan 0.000 0.433 221 S N -0.885 114.854 115.700 0.066 0.000 2.355 221 S HA -0.246 4.222 4.470 -0.002 0.000 0.222 221 S C 2.076 176.713 174.600 0.061 0.000 1.031 221 S CA 1.025 59.258 58.200 0.055 0.000 0.993 221 S CB -0.360 62.876 63.200 0.061 0.000 0.859 221 S HN 0.478 nan 8.310 nan 0.000 0.453 222 Y N 2.036 122.339 120.300 0.006 0.000 2.207 222 Y HA -0.025 4.523 4.550 -0.003 0.000 0.287 222 Y C 1.910 177.813 175.900 0.004 0.000 1.156 222 Y CA 1.827 59.929 58.100 0.005 0.000 1.182 222 Y CB -0.187 38.276 38.460 0.005 0.000 0.979 222 Y HN 0.240 nan 8.280 nan 0.000 0.521 223 K N -0.356 120.000 120.400 -0.073 0.000 2.459 223 K HA 0.170 4.488 4.320 -0.002 0.000 0.193 223 K C 1.061 177.593 176.600 -0.113 0.000 1.030 223 K CA 0.606 56.817 56.287 -0.128 0.000 1.026 223 K CB -0.155 32.348 32.500 0.005 0.000 0.809 223 K HN 0.458 nan 8.250 nan 0.000 0.504 224 G N 1.874 110.621 108.800 -0.088 0.000 2.272 224 G HA2 -0.243 3.715 3.960 -0.002 0.000 0.280 224 G HA3 -0.243 3.715 3.960 -0.002 0.000 0.280 224 G C 0.285 175.165 174.900 -0.033 0.000 1.067 224 G CA -0.063 45.000 45.100 -0.062 0.000 0.902 224 G HN 0.315 nan 8.290 nan 0.000 0.500 225 L N -0.942 120.272 121.223 -0.015 0.000 2.906 225 L HA 0.405 4.744 4.340 -0.002 0.000 0.255 225 L C 1.305 178.179 176.870 0.007 0.000 1.166 225 L CA -0.368 54.470 54.840 -0.002 0.000 0.977 225 L CB 0.328 42.391 42.059 0.007 0.000 1.313 225 L HN 0.235 nan 8.230 nan 0.000 0.549 226 L N 0.821 122.048 121.223 0.008 0.000 2.416 226 L HA 0.042 4.380 4.340 -0.002 0.000 0.272 226 L C 0.670 177.547 176.870 0.012 0.000 1.161 226 L CA 0.272 55.120 54.840 0.014 0.000 0.845 226 L CB 0.516 42.583 42.059 0.014 0.000 1.119 226 L HN 0.185 nan 8.230 nan 0.000 0.464 227 N N 1.934 120.644 118.700 0.017 0.000 2.468 227 N HA -0.007 4.731 4.740 -0.002 0.000 0.265 227 N C 0.358 175.876 175.510 0.013 0.000 1.199 227 N CA -0.071 52.988 53.050 0.015 0.000 0.928 227 N CB 0.581 39.081 38.487 0.022 0.000 1.059 227 N HN 0.600 nan 8.380 nan 0.000 0.467 228 Q N 0.972 120.777 119.800 0.008 0.000 2.319 228 Q HA 0.069 4.408 4.340 -0.002 0.000 0.209 228 Q C -0.009 175.995 176.000 0.006 0.000 0.884 228 Q CA -0.140 55.667 55.803 0.007 0.000 0.938 228 Q CB 0.643 29.384 28.738 0.003 0.000 1.098 228 Q HN 0.496 nan 8.270 nan 0.000 0.517 229 S N 2.270 117.973 115.700 0.006 0.000 2.549 229 S HA 0.113 4.582 4.470 -0.002 0.000 0.279 229 S C -1.654 172.949 174.600 0.004 0.000 1.321 229 S CA -1.345 56.857 58.200 0.004 0.000 1.054 229 S CB 0.722 63.923 63.200 0.002 0.000 0.899 229 S HN 0.078 nan 8.310 nan 0.000 0.497 230 P HA 0.144 nan 4.420 nan 0.000 0.255 230 P C 0.509 177.809 177.300 -0.001 0.000 1.248 230 P CA -0.044 63.057 63.100 0.003 0.000 0.807 230 P CB -0.425 31.277 31.700 0.003 0.000 1.150 231 I N -2.310 118.257 120.570 -0.004 0.000 2.634 231 I HA 0.432 4.601 4.170 -0.002 0.000 0.284 231 I C 0.295 176.402 176.117 -0.017 0.000 1.124 231 I CA -1.127 60.167 61.300 -0.010 0.000 1.417 231 I CB 0.543 38.535 38.000 -0.012 0.000 1.396 231 I HN -0.186 nan 8.210 nan 0.000 0.571 232 A N 7.563 130.368 122.820 -0.024 0.000 2.567 232 A HA 0.274 4.593 4.320 -0.002 0.000 0.240 232 A C -1.859 175.681 177.584 -0.074 0.000 1.053 232 A CA -0.723 51.289 52.037 -0.041 0.000 0.755 232 A CB -0.907 18.067 19.000 -0.043 0.000 0.978 232 A HN 0.766 nan 8.150 nan 0.000 0.507 233 P HA 0.277 nan 4.420 nan 0.000 0.276 233 P C -0.986 176.107 177.300 -0.344 0.000 1.244 233 P CA -0.334 62.666 63.100 -0.167 0.000 0.801 233 P CB 0.877 32.520 31.700 -0.096 0.000 1.006 234 D N 0.628 120.867 120.400 -0.270 0.000 2.256 234 D HA 0.350 4.989 4.640 -0.002 0.000 0.246 234 D C -0.091 176.072 176.300 -0.229 0.000 1.042 234 D CA -0.068 53.781 54.000 -0.251 0.000 0.841 234 D CB 1.260 42.001 40.800 -0.099 0.000 1.223 234 D HN 0.489 nan 8.370 nan 0.000 0.470 235 H N -0.231 118.823 119.070 -0.028 0.000 2.797 235 H HA 0.498 5.064 4.556 0.017 0.000 0.362 235 H C -0.455 174.784 175.328 -0.148 0.000 1.183 235 H CA -0.949 55.023 56.048 -0.128 0.000 1.197 235 H CB 2.006 31.682 29.762 -0.144 0.000 1.835 235 H HN 0.206 nan 8.280 nan 0.000 0.567 236 Q N 1.024 120.711 119.800 -0.188 0.000 2.284 236 Q HA 0.415 4.753 4.340 -0.002 0.000 0.269 236 Q C -1.925 173.869 176.000 -0.343 0.000 1.026 236 Q CA -0.786 54.940 55.803 -0.129 0.000 0.831 236 Q CB 2.018 30.735 28.738 -0.035 0.000 1.322 236 Q HN 0.356 nan 8.270 nan 0.000 0.419 237 F N 2.292 122.322 119.950 0.133 0.000 2.467 237 F HA 0.570 5.084 4.527 -0.022 0.000 0.336 237 F C -0.500 175.306 175.800 0.010 0.000 1.123 237 F CA -0.739 57.347 58.000 0.143 0.000 0.964 237 F CB 1.420 40.481 39.000 0.101 0.000 1.136 237 F HN 0.366 nan 8.300 nan 0.000 0.447 238 L N 2.395 123.692 121.223 0.122 0.000 2.362 238 L HA 0.782 5.120 4.340 -0.002 0.000 0.271 238 L C -0.176 176.583 176.870 -0.184 0.000 1.002 238 L CA -0.657 54.158 54.840 -0.042 0.000 0.818 238 L CB 2.406 44.463 42.059 -0.005 0.000 1.298 238 L HN 0.573 nan 8.230 nan 0.000 0.420 239 T N -1.395 112.997 114.554 -0.269 0.000 2.909 239 T HA 0.329 4.678 4.350 -0.002 0.000 0.299 239 T C 0.543 175.149 174.700 -0.157 0.000 1.073 239 T CA -0.057 61.886 62.100 -0.261 0.000 0.999 239 T CB 1.674 70.254 68.868 -0.479 0.000 1.098 239 T HN 0.787 nan 8.240 nan 0.000 0.477 240 T N 0.485 114.978 114.554 -0.102 0.000 3.107 240 T HA 0.404 4.752 4.350 -0.002 0.000 0.249 240 T C 1.034 175.704 174.700 -0.050 0.000 1.096 240 T CA 0.314 62.359 62.100 -0.092 0.000 1.012 240 T CB -0.009 68.802 68.868 -0.095 0.000 0.977 240 T HN 0.668 nan 8.240 nan 0.000 0.527 241 G N 0.959 109.745 108.800 -0.023 0.000 2.890 241 G HA2 0.638 4.596 3.960 -0.002 0.000 0.189 241 G HA3 0.638 4.596 3.960 -0.002 0.000 0.189 241 G C -0.442 174.456 174.900 -0.004 0.000 1.342 241 G CA -0.671 44.432 45.100 0.005 0.000 1.026 241 G HN 0.532 nan 8.290 nan 0.000 0.579 242 A N -0.400 122.430 122.820 0.016 0.000 2.404 242 A HA 0.413 4.731 4.320 -0.002 0.000 0.273 242 A C 1.566 179.157 177.584 0.011 0.000 1.144 242 A CA -0.079 51.961 52.037 0.005 0.000 0.806 242 A CB 0.346 19.350 19.000 0.006 0.000 1.080 242 A HN 0.754 nan 8.150 nan 0.000 0.509 243 R N 1.768 122.255 120.500 -0.022 0.000 2.117 243 R HA -0.219 4.119 4.340 -0.002 0.000 0.243 243 R C 0.722 177.019 176.300 -0.005 0.000 1.143 243 R CA 2.552 58.627 56.100 -0.042 0.000 0.968 243 R CB -0.237 30.022 30.300 -0.069 0.000 0.863 243 R HN 0.852 nan 8.270 nan 0.000 0.444 244 D N 0.107 120.499 120.400 -0.013 0.000 2.123 244 D HA -0.217 4.422 4.640 -0.002 0.000 0.196 244 D C 2.020 178.308 176.300 -0.020 0.000 0.992 244 D CA 1.825 55.812 54.000 -0.021 0.000 0.833 244 D CB -0.128 40.657 40.800 -0.025 0.000 0.954 244 D HN 0.519 nan 8.370 nan 0.000 0.455 245 Q N -0.312 119.485 119.800 -0.004 0.000 2.187 245 Q HA -0.048 4.291 4.340 -0.002 0.000 0.199 245 Q C 1.829 177.798 176.000 -0.052 0.000 0.957 245 Q CA 0.756 56.538 55.803 -0.035 0.000 0.857 245 Q CB -0.882 27.842 28.738 -0.023 0.000 0.929 245 Q HN 0.366 nan 8.270 nan 0.000 0.453 246 F N 1.554 121.420 119.950 -0.139 0.000 2.102 246 F HA -0.095 4.427 4.527 -0.008 0.000 0.298 246 F C 2.266 177.932 175.800 -0.224 0.000 1.105 246 F CA 1.628 59.528 58.000 -0.166 0.000 1.239 246 F CB -0.501 38.441 39.000 -0.095 0.000 0.991 246 F HN 0.178 nan 8.300 nan 0.000 0.474 247 A N 0.074 122.942 122.820 0.080 0.000 1.933 247 A HA -0.202 4.116 4.320 -0.002 0.000 0.218 247 A C 2.191 179.675 177.584 -0.166 0.000 1.175 247 A CA 1.861 53.872 52.037 -0.042 0.000 0.628 247 A CB -0.636 18.342 19.000 -0.037 0.000 0.814 247 A HN 0.463 nan 8.150 nan 0.000 0.444 248 K N -0.378 119.919 120.400 -0.171 0.000 2.002 248 K HA -0.037 4.282 4.320 -0.002 0.000 0.209 248 K C 1.807 178.201 176.600 -0.343 0.000 1.048 248 K CA 1.600 57.764 56.287 -0.206 0.000 0.930 248 K CB -0.385 32.022 32.500 -0.155 0.000 0.714 248 K HN 0.523 nan 8.250 nan 0.000 0.438 249 I N 1.189 121.475 120.570 -0.473 0.000 2.226 249 I HA -0.275 3.893 4.170 -0.002 0.000 0.245 249 I C 2.564 178.006 176.117 -1.124 0.000 1.100 249 I CA 1.018 61.833 61.300 -0.808 0.000 1.374 249 I CB -0.489 36.956 38.000 -0.925 0.000 1.057 249 I HN 0.163 nan 8.210 nan 0.000 0.413 250 A N 1.541 123.834 122.820 -0.879 0.000 1.865 250 A HA -0.290 4.029 4.320 -0.002 0.000 0.217 250 A C 2.103 179.342 177.584 -0.574 0.000 1.191 250 A CA 2.301 53.896 52.037 -0.738 0.000 0.623 250 A CB -0.869 17.922 19.000 -0.348 0.000 0.826 250 A HN 0.650 nan 8.150 nan 0.000 0.444 251 D N -0.897 119.299 120.400 -0.340 0.000 2.183 251 D HA -0.168 4.471 4.640 -0.002 0.000 0.203 251 D C 0.812 176.970 176.300 -0.236 0.000 0.969 251 D CA 1.306 55.188 54.000 -0.197 0.000 0.842 251 D CB -0.597 40.129 40.800 -0.123 0.000 0.957 251 D HN 0.347 nan 8.370 nan 0.000 0.484 252 D N 0.191 120.401 120.400 -0.317 0.000 2.149 252 D HA -0.140 4.498 4.640 -0.002 0.000 0.198 252 D C 1.750 177.971 176.300 -0.130 0.000 0.990 252 D CA 0.817 54.684 54.000 -0.222 0.000 0.839 252 D CB -0.292 40.370 40.800 -0.230 0.000 0.948 252 D HN 0.424 nan 8.370 nan 0.000 0.460 253 W N 0.292 121.257 121.300 -0.559 0.000 2.443 253 W HA 0.064 4.720 4.660 -0.007 0.000 0.296 253 W C 0.789 176.972 176.519 -0.560 0.000 1.202 253 W CA 0.116 57.040 57.345 -0.701 0.000 1.312 253 W CB -0.486 28.250 29.460 -1.207 0.000 1.120 253 W HN -0.118 nan 8.180 nan 0.000 0.536 261 V N 4.634 124.462 119.914 -0.145 0.000 2.769 261 V HA 0.646 4.765 4.120 -0.002 0.000 0.312 261 V C -0.793 175.256 176.094 -0.075 0.000 1.061 261 V CA -0.296 61.989 62.300 -0.024 0.000 0.931 261 V CB 1.823 33.537 31.823 -0.181 0.000 1.010 261 V HN 0.888 nan 8.190 nan 0.000 0.433 262 E N 4.844 125.061 120.200 0.029 0.000 2.312 262 E HA 0.533 4.882 4.350 -0.002 0.000 0.267 262 E C -1.187 175.389 176.600 -0.039 0.000 0.894 262 E CA -0.742 55.683 56.400 0.042 0.000 0.773 262 E CB 1.803 31.585 29.700 0.137 0.000 1.241 262 E HN 0.765 nan 8.360 nan 0.000 0.432 263 C N 4.139 123.418 119.300 -0.035 0.000 2.463 263 C HA 0.754 5.212 4.460 -0.002 0.000 0.380 263 C C 0.131 175.102 174.990 -0.033 0.000 1.264 263 C CA -0.342 58.641 59.018 -0.057 0.000 2.161 263 C CB -1.328 26.386 27.740 -0.043 0.000 2.515 263 C HN 0.725 nan 8.230 nan 0.000 0.565 264 I N 2.302 122.832 120.570 -0.066 0.000 3.467 264 I HA 0.843 5.011 4.170 -0.002 0.000 0.314 264 I C -0.653 175.403 176.117 -0.101 0.000 1.177 264 I CA -0.385 60.880 61.300 -0.058 0.000 0.943 264 I CB 1.832 39.782 38.000 -0.085 0.000 1.338 264 I HN 0.567 nan 8.210 nan 0.000 0.482 265 S N 1.086 116.730 115.700 -0.093 0.000 2.556 265 S HA 0.687 5.156 4.470 -0.002 0.000 0.271 265 S C -1.079 173.480 174.600 -0.067 0.000 1.135 265 S CA -0.717 57.430 58.200 -0.089 0.000 0.858 265 S CB 1.495 64.680 63.200 -0.026 0.000 1.114 265 S HN 0.578 nan 8.310 nan 0.000 0.468 266 L N 0.000 121.187 121.223 -0.061 0.000 2.949 266 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 266 L CA 0.000 54.858 54.840 0.031 0.000 0.813 266 L CB 0.000 42.067 42.059 0.013 0.000 0.961 266 L HN 0.000 nan 8.230 nan 0.000 0.502