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 3d29_1_B DATA FIRST_RESID 4 DATA SEQUENCE GSRRYDSRTT YFSPEGAVYQ VEYALESISH AGTAIGIMAS DGIVLAAERK DATA SEQUENCE VTSTLLEQDS TEKLYKLNDK IAVAVAGLTA DAEILINTAR IHAQNYLKTY DATA SEQUENCE NEDIPVEILV RRLSDIKQGY TQHGGLRPFG VSFIYAGYDD RGYQLYTSNP DATA SEQUENCE SGNYTGWKAI SVGANTSAAQ TLLQMDYKDD MKVDDAIELA LKTLSKTXTD DATA SEQUENCE SLTYDRLEFA TIRANEYQKI FKPQEIKDIL VKTGIT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.977 174.900 0.129 0.000 0.946 4 G CA 0.000 45.141 45.100 0.068 0.000 0.502 5 S N -0.099 115.678 115.700 0.128 0.000 2.425 5 S HA 0.027 4.497 4.470 0.000 0.000 0.225 5 S C 2.102 176.809 174.600 0.178 0.000 1.024 5 S CA 0.979 59.305 58.200 0.210 0.000 0.951 5 S CB -0.169 63.104 63.200 0.122 0.000 0.796 5 S HN 0.508 nan 8.310 nan 0.000 0.498 6 R N 1.840 122.382 120.500 0.070 0.000 2.198 6 R HA -0.214 4.126 4.340 0.000 0.000 0.258 6 R C 2.346 178.623 176.300 -0.038 0.000 1.173 6 R CA 1.467 57.579 56.100 0.020 0.000 0.991 6 R CB -0.303 29.997 30.300 -0.001 0.000 0.879 6 R HN 0.337 nan 8.270 nan 0.000 0.460 7 R N -0.385 120.035 120.500 -0.133 0.000 2.127 7 R HA -0.178 4.162 4.340 0.000 0.000 0.238 7 R C 0.822 176.842 176.300 -0.466 0.000 1.134 7 R CA 1.791 57.661 56.100 -0.382 0.000 0.975 7 R CB -0.091 29.809 30.300 -0.666 0.000 0.865 7 R HN 0.359 nan 8.270 nan 0.000 0.447 8 Y N -0.541 119.754 120.300 -0.008 0.000 2.507 8 Y HA 0.231 4.781 4.550 0.000 0.000 0.254 8 Y C -0.164 175.729 175.900 -0.011 0.000 1.171 8 Y CA -0.934 57.160 58.100 -0.010 0.000 1.238 8 Y CB 0.115 38.570 38.460 -0.009 0.000 1.148 8 Y HN -0.069 nan 8.280 nan 0.000 0.525 9 D N 0.254 120.709 120.400 0.092 0.000 2.339 9 D HA 0.065 4.705 4.640 0.000 0.000 0.256 9 D C 0.807 177.122 176.300 0.025 0.000 1.214 9 D CA 0.349 54.382 54.000 0.056 0.000 0.877 9 D CB 1.288 42.111 40.800 0.037 0.000 1.111 9 D HN 0.091 nan 8.370 nan 0.000 0.478 10 S N 3.359 119.075 115.700 0.026 0.000 2.461 10 S HA -0.050 4.421 4.470 0.000 0.000 0.228 10 S C 0.422 175.019 174.600 -0.005 0.000 1.005 10 S CA -0.007 58.197 58.200 0.007 0.000 0.942 10 S CB -0.148 63.061 63.200 0.015 0.000 0.776 10 S HN 0.663 nan 8.310 nan 0.000 0.514 11 R N 1.016 121.518 120.500 0.004 0.000 3.152 11 R HA -0.120 4.221 4.340 0.000 0.000 0.252 11 R C 0.805 177.108 176.300 0.005 0.000 0.930 11 R CA 0.697 56.799 56.100 0.004 0.000 0.642 11 R CB -2.673 27.630 30.300 0.004 0.000 1.205 11 R HN 0.614 nan 8.270 nan 0.000 0.452 12 T N -3.532 111.024 114.554 0.004 0.000 3.098 12 T HA -0.105 4.245 4.350 0.000 0.000 0.266 12 T C 1.047 175.739 174.700 -0.013 0.000 1.145 12 T CA 1.176 63.280 62.100 0.007 0.000 1.092 12 T CB -0.087 68.785 68.868 0.007 0.000 0.908 12 T HN 0.596 nan 8.240 nan 0.000 0.526 13 T N -2.353 112.183 114.554 -0.030 0.000 2.930 13 T HA 0.642 4.992 4.350 0.000 0.000 0.290 13 T C -0.462 174.172 174.700 -0.110 0.000 1.052 13 T CA -0.751 61.300 62.100 -0.082 0.000 1.017 13 T CB 2.200 71.014 68.868 -0.090 0.000 1.137 13 T HN 0.252 nan 8.240 nan 0.000 0.511 14 Y N -0.944 119.244 120.300 -0.187 0.000 2.788 14 Y HA 0.118 4.668 4.550 0.000 0.000 0.464 14 Y C -1.122 174.674 175.900 -0.173 0.000 1.276 14 Y CA -0.405 57.617 58.100 -0.130 0.000 2.269 14 Y CB -0.997 37.419 38.460 -0.072 0.000 2.190 14 Y HN 0.857 nan 8.280 nan 0.000 0.595 15 F N -0.013 119.954 119.950 0.030 0.000 2.631 15 F HA 0.572 5.099 4.527 0.000 0.000 0.308 15 F C -0.130 175.611 175.800 -0.098 0.000 1.097 15 F CA -0.487 57.471 58.000 -0.070 0.000 0.952 15 F CB 1.942 40.912 39.000 -0.049 0.000 1.307 15 F HN 0.295 nan 8.300 nan 0.000 0.450 16 S N 0.943 116.573 115.700 -0.117 0.000 2.693 16 S HA 0.501 4.971 4.470 0.000 0.000 0.276 16 S C -2.319 172.272 174.600 -0.014 0.000 1.192 16 S CA -1.236 56.812 58.200 -0.254 0.000 0.994 16 S CB 1.724 64.516 63.200 -0.680 0.000 1.012 16 S HN 0.367 nan 8.310 nan 0.000 0.550 17 P HA 0.017 nan 4.420 nan 0.000 0.225 17 P C 0.276 177.560 177.300 -0.026 0.000 1.148 17 P CA 0.927 64.039 63.100 0.020 0.000 0.779 17 P CB -0.022 31.705 31.700 0.045 0.000 0.780 18 E N -1.807 118.365 120.200 -0.047 0.000 2.465 18 E HA 0.233 4.583 4.350 0.000 0.000 0.191 18 E C 1.632 178.184 176.600 -0.081 0.000 1.053 18 E CA 0.525 56.891 56.400 -0.058 0.000 0.869 18 E CB -0.729 28.942 29.700 -0.049 0.000 0.977 18 E HN 0.092 nan 8.360 nan 0.000 0.483 19 G N 0.739 109.484 108.800 -0.092 0.000 2.302 19 G HA2 -0.400 3.560 3.960 0.000 0.000 0.263 19 G HA3 -0.400 3.560 3.960 0.000 0.000 0.263 19 G C 0.780 175.725 174.900 0.074 0.000 0.995 19 G CA 0.253 45.277 45.100 -0.126 0.000 0.622 19 G HN 0.629 nan 8.290 nan 0.000 0.538 20 A N 0.002 122.826 122.820 0.007 0.000 2.552 20 A HA 0.541 4.861 4.320 0.000 0.000 0.241 20 A C 1.738 179.329 177.584 0.011 0.000 1.103 20 A CA 0.736 52.779 52.037 0.010 0.000 0.789 20 A CB 0.049 19.059 19.000 0.016 0.000 1.050 20 A HN 1.283 nan 8.150 nan 0.000 0.515 21 V N 0.587 120.466 119.914 -0.059 0.000 3.490 21 V HA -0.262 3.858 4.120 0.000 0.000 0.222 21 V C 1.789 177.966 176.094 0.138 0.000 0.773 21 V CA 1.948 64.223 62.300 -0.043 0.000 1.059 21 V CB -1.432 30.255 31.823 -0.226 0.000 1.007 21 V HN 0.933 nan 8.190 nan 0.000 0.403 22 Y N -0.019 120.117 120.300 -0.274 0.000 2.012 22 Y HA -0.381 4.169 4.550 0.000 0.000 0.243 22 Y C 2.721 178.183 175.900 -0.731 0.000 1.237 22 Y CA 2.521 60.276 58.100 -0.574 0.000 1.057 22 Y CB -1.096 37.117 38.460 -0.412 0.000 0.866 22 Y HN 0.379 nan 8.280 nan 0.000 0.511 23 Q N -0.191 119.508 119.800 -0.168 0.000 2.133 23 Q HA -0.176 4.164 4.340 0.000 0.000 0.208 23 Q C 2.516 178.486 176.000 -0.050 0.000 0.991 23 Q CA 1.753 57.520 55.803 -0.061 0.000 0.867 23 Q CB -1.001 27.744 28.738 0.011 0.000 0.911 23 Q HN 0.488 nan 8.270 nan 0.000 0.417 24 V N 1.521 121.387 119.914 -0.080 0.000 2.295 24 V HA -0.229 3.891 4.120 0.000 0.000 0.246 24 V C 2.296 178.369 176.094 -0.035 0.000 1.049 24 V CA 1.783 64.058 62.300 -0.041 0.000 1.024 24 V CB -0.476 31.319 31.823 -0.048 0.000 0.648 24 V HN 0.298 nan 8.190 nan 0.000 0.447 25 E N -0.215 119.922 120.200 -0.105 0.000 2.038 25 E HA -0.217 4.133 4.350 0.000 0.000 0.195 25 E C 2.202 178.868 176.600 0.109 0.000 1.000 25 E CA 1.674 58.045 56.400 -0.049 0.000 0.803 25 E CB -0.574 29.042 29.700 -0.140 0.000 0.750 25 E HN 0.687 nan 8.360 nan 0.000 0.448 26 Y N 0.650 120.984 120.300 0.056 0.000 2.274 26 Y HA -0.047 4.503 4.550 0.000 0.000 0.290 26 Y C 2.416 178.334 175.900 0.031 0.000 1.145 26 Y CA 0.362 58.492 58.100 0.050 0.000 1.203 26 Y CB -1.298 37.197 38.460 0.059 0.000 0.984 26 Y HN 0.025 nan 8.280 nan 0.000 0.533 27 A N 0.093 123.012 122.820 0.165 0.000 1.898 27 A HA -0.104 4.216 4.320 0.000 0.000 0.216 27 A C 2.360 179.975 177.584 0.052 0.000 1.181 27 A CA 1.239 53.328 52.037 0.086 0.000 0.620 27 A CB -1.078 17.951 19.000 0.048 0.000 0.819 27 A HN 0.429 nan 8.150 nan 0.000 0.442 28 L N -0.671 120.577 121.223 0.042 0.000 2.083 28 L HA -0.208 4.132 4.340 0.000 0.000 0.209 28 L C 2.628 179.496 176.870 -0.004 0.000 1.083 28 L CA 1.716 56.560 54.840 0.006 0.000 0.752 28 L CB -0.393 41.670 42.059 0.006 0.000 0.899 28 L HN 0.515 nan 8.230 nan 0.000 0.433 29 E N -0.327 119.902 120.200 0.047 0.000 2.153 29 E HA -0.229 4.122 4.350 0.000 0.000 0.194 29 E C 2.256 178.865 176.600 0.014 0.000 0.988 29 E CA 1.583 58.000 56.400 0.028 0.000 0.811 29 E CB -0.100 29.674 29.700 0.122 0.000 0.746 29 E HN 0.270 nan 8.360 nan 0.000 0.466 30 S N -0.769 114.975 115.700 0.073 0.000 2.371 30 S HA -0.034 4.436 4.470 0.000 0.000 0.224 30 S C 1.836 176.463 174.600 0.046 0.000 1.029 30 S CA 0.963 59.233 58.200 0.116 0.000 0.978 30 S CB -0.266 62.982 63.200 0.079 0.000 0.833 30 S HN 0.340 nan 8.310 nan 0.000 0.466 31 I N 2.855 123.413 120.570 -0.020 0.000 2.264 31 I HA -0.120 4.050 4.170 0.000 0.000 0.248 31 I C 2.688 178.746 176.117 -0.099 0.000 1.111 31 I CA 1.670 62.936 61.300 -0.057 0.000 1.382 31 I CB -2.009 35.947 38.000 -0.074 0.000 1.060 31 I HN 0.532 nan 8.210 nan 0.000 0.418 32 S N 0.405 115.995 115.700 -0.183 0.000 2.465 32 S HA -0.205 4.265 4.470 0.000 0.000 0.241 32 S C 1.592 175.997 174.600 -0.326 0.000 1.000 32 S CA 1.129 59.160 58.200 -0.281 0.000 0.964 32 S CB -0.724 62.249 63.200 -0.378 0.000 0.763 32 S HN 0.530 nan 8.310 nan 0.000 0.512 33 H N 0.793 119.851 119.070 -0.021 0.000 2.586 33 H HA 0.572 5.128 4.556 0.000 0.000 0.273 33 H C 0.943 176.257 175.328 -0.023 0.000 0.997 33 H CA 0.292 56.328 56.048 -0.020 0.000 1.177 33 H CB -0.176 29.576 29.762 -0.017 0.000 1.471 33 H HN 0.566 nan 8.280 nan 0.000 0.538 34 A N 0.928 123.773 122.820 0.041 0.000 2.302 34 A HA 0.501 4.821 4.320 0.000 0.000 0.285 34 A C 0.989 178.571 177.584 -0.003 0.000 1.105 34 A CA 0.036 52.083 52.037 0.016 0.000 0.816 34 A CB 0.175 19.168 19.000 -0.011 0.000 1.067 34 A HN 0.313 nan 8.150 nan 0.000 0.489 35 G N 1.169 109.967 108.800 -0.002 0.000 2.287 35 G HA2 0.351 4.311 3.960 0.000 0.000 0.235 35 G HA3 0.351 4.311 3.960 0.000 0.000 0.235 35 G C 0.330 175.216 174.900 -0.024 0.000 1.258 35 G CA 0.381 45.476 45.100 -0.009 0.000 0.884 35 G HN 0.799 nan 8.290 nan 0.000 0.518 36 T N 1.162 115.700 114.554 -0.027 0.000 2.930 36 T HA 0.456 4.806 4.350 0.000 0.000 0.306 36 T C 0.573 175.246 174.700 -0.045 0.000 1.045 36 T CA 0.799 62.874 62.100 -0.042 0.000 1.134 36 T CB 1.171 70.016 68.868 -0.038 0.000 0.961 36 T HN 0.988 nan 8.240 nan 0.000 0.545 37 A N 3.508 126.290 122.820 -0.063 0.000 2.374 37 A HA 0.771 5.091 4.320 0.000 0.000 0.305 37 A C -0.675 176.853 177.584 -0.093 0.000 1.053 37 A CA -0.763 51.233 52.037 -0.070 0.000 0.726 37 A CB 0.912 19.875 19.000 -0.063 0.000 1.229 37 A HN 0.820 nan 8.150 nan 0.000 0.431 38 I N 1.559 122.069 120.570 -0.099 0.000 2.509 38 I HA 0.622 4.792 4.170 0.000 0.000 0.293 38 I C 0.484 176.521 176.117 -0.132 0.000 1.020 38 I CA -0.672 60.560 61.300 -0.114 0.000 1.088 38 I CB 2.622 40.571 38.000 -0.086 0.000 1.267 38 I HN 0.742 nan 8.210 nan 0.000 0.430 39 G N 6.745 115.469 108.800 -0.126 0.000 2.626 39 G HA2 0.764 4.724 3.960 0.000 0.000 0.304 39 G HA3 0.764 4.724 3.960 0.000 0.000 0.304 39 G C -1.054 173.788 174.900 -0.098 0.000 1.385 39 G CA -0.296 44.739 45.100 -0.108 0.000 0.957 39 G HN 0.443 nan 8.290 nan 0.000 0.504 40 I N 3.053 123.572 120.570 -0.084 0.000 2.466 40 I HA 0.383 4.553 4.170 0.000 0.000 0.289 40 I C -0.207 175.901 176.117 -0.017 0.000 1.026 40 I CA -0.759 60.506 61.300 -0.057 0.000 1.078 40 I CB 2.384 40.383 38.000 -0.001 0.000 1.249 40 I HN 0.250 nan 8.210 nan 0.000 0.429 41 M N 6.254 125.856 119.600 0.003 0.000 2.205 41 M HA 0.689 5.169 4.480 0.000 0.000 0.344 41 M C -0.800 175.578 176.300 0.131 0.000 1.085 41 M CA -0.151 55.175 55.300 0.043 0.000 1.001 41 M CB 1.491 34.119 32.600 0.047 0.000 1.626 41 M HN 0.765 nan 8.290 nan 0.000 0.442 42 A N 3.267 126.109 122.820 0.038 0.000 2.326 42 A HA 0.641 4.961 4.320 0.000 0.000 0.303 42 A C 0.897 178.481 177.584 -0.001 0.000 1.164 42 A CA 0.098 52.159 52.037 0.040 0.000 0.929 42 A CB 0.427 19.418 19.000 -0.014 0.000 1.363 42 A HN 0.940 nan 8.150 nan 0.000 0.498 43 S N -0.304 115.402 115.700 0.010 0.000 2.395 43 S HA -0.101 4.369 4.470 0.000 0.000 0.225 43 S C 0.610 175.230 174.600 0.033 0.000 1.027 43 S CA 1.343 59.575 58.200 0.052 0.000 0.965 43 S CB -0.314 62.916 63.200 0.050 0.000 0.812 43 S HN 0.763 nan 8.310 nan 0.000 0.482 44 D N 0.652 121.010 120.400 -0.070 0.000 2.463 44 D HA 0.484 5.124 4.640 0.000 0.000 0.224 44 D C 0.693 176.738 176.300 -0.426 0.000 1.174 44 D CA 0.162 54.102 54.000 -0.099 0.000 0.829 44 D CB 0.143 40.936 40.800 -0.012 0.000 0.993 44 D HN 0.575 nan 8.370 nan 0.000 0.497 45 G N -0.462 107.814 108.800 -0.873 0.000 2.341 45 G HA2 0.364 4.324 3.960 0.000 0.000 0.293 45 G HA3 0.364 4.324 3.960 0.000 0.000 0.293 45 G C -1.868 172.693 174.900 -0.565 0.000 1.298 45 G CA -0.977 43.521 45.100 -1.003 0.000 0.868 45 G HN 0.106 nan 8.290 nan 0.000 0.540 46 I N -0.634 119.767 120.570 -0.281 0.000 2.828 46 I HA 0.667 4.837 4.170 0.000 0.000 0.302 46 I C -0.563 175.504 176.117 -0.084 0.000 1.101 46 I CA -1.308 59.931 61.300 -0.102 0.000 1.031 46 I CB 2.397 40.408 38.000 0.019 0.000 1.231 46 I HN 0.348 nan 8.210 nan 0.000 0.427 47 V N 5.361 125.211 119.914 -0.106 0.000 2.656 47 V HA 0.523 4.643 4.120 0.000 0.000 0.307 47 V C -0.507 175.405 176.094 -0.302 0.000 1.051 47 V CA -0.531 61.637 62.300 -0.221 0.000 0.893 47 V CB 2.401 34.117 31.823 -0.179 0.000 0.999 47 V HN 0.438 nan 8.190 nan 0.000 0.426 48 L N 3.800 124.730 121.223 -0.489 0.000 2.362 48 L HA 0.937 5.277 4.340 0.000 0.000 0.275 48 L C -0.230 176.208 176.870 -0.720 0.000 0.998 48 L CA -0.552 54.029 54.840 -0.431 0.000 0.820 48 L CB 2.028 43.927 42.059 -0.267 0.000 1.270 48 L HN 0.777 nan 8.230 nan 0.000 0.415 49 A N 2.841 125.390 122.820 -0.452 0.000 2.459 49 A HA 0.922 5.242 4.320 0.000 0.000 0.296 49 A C -1.184 176.335 177.584 -0.107 0.000 1.039 49 A CA -0.315 51.538 52.037 -0.307 0.000 0.698 49 A CB 1.857 20.787 19.000 -0.117 0.000 1.261 49 A HN 0.757 nan 8.150 nan 0.000 0.405 50 A N 1.371 124.165 122.820 -0.043 0.000 2.498 50 A HA 0.803 5.123 4.320 0.000 0.000 0.298 50 A C -0.664 176.921 177.584 0.001 0.000 1.075 50 A CA -0.468 51.553 52.037 -0.027 0.000 0.714 50 A CB 1.260 20.240 19.000 -0.034 0.000 1.299 50 A HN 0.859 nan 8.150 nan 0.000 0.407 51 E N 1.109 121.305 120.200 -0.006 0.000 2.134 51 E HA 0.345 4.696 4.350 0.000 0.000 0.278 51 E C -0.461 176.133 176.600 -0.010 0.000 0.959 51 E CA -0.566 55.831 56.400 -0.004 0.000 0.783 51 E CB 0.634 30.330 29.700 -0.006 0.000 1.095 51 E HN 0.541 nan 8.360 nan 0.000 0.399 52 R N 3.739 124.230 120.500 -0.015 0.000 2.404 52 R HA 0.045 4.385 4.340 0.000 0.000 0.315 52 R C 0.148 176.439 176.300 -0.016 0.000 1.032 52 R CA 0.175 56.264 56.100 -0.019 0.000 0.992 52 R CB 0.525 30.805 30.300 -0.034 0.000 0.959 52 R HN 0.341 nan 8.270 nan 0.000 0.428 53 K N 2.921 123.316 120.400 -0.008 0.000 2.249 53 K HA 0.105 4.425 4.320 0.000 0.000 0.280 53 K C -0.557 176.038 176.600 -0.008 0.000 1.033 53 K CA -0.350 55.934 56.287 -0.005 0.000 0.946 53 K CB 0.761 33.263 32.500 0.003 0.000 1.005 53 K HN 0.306 nan 8.250 nan 0.000 0.469 54 V N 2.265 122.173 119.914 -0.011 0.000 3.708 54 V HA -0.264 3.856 4.120 0.000 0.000 0.505 54 V C -0.274 175.809 176.094 -0.019 0.000 0.682 54 V CA 1.256 63.548 62.300 -0.013 0.000 2.034 54 V CB -1.747 30.071 31.823 -0.009 0.000 2.447 54 V HN 1.105 nan 8.190 nan 0.000 0.509 55 T N 1.692 116.231 114.554 -0.025 0.000 2.841 55 T HA 0.900 5.250 4.350 0.000 0.000 0.296 55 T C -0.502 174.181 174.700 -0.030 0.000 1.166 55 T CA -0.141 61.939 62.100 -0.034 0.000 1.007 55 T CB 2.377 71.214 68.868 -0.052 0.000 1.253 55 T HN 1.618 nan 8.240 nan 0.000 0.511 56 S N -1.251 114.430 115.700 -0.033 0.000 2.625 56 S HA 0.525 4.995 4.470 0.000 0.000 0.271 56 S C 0.964 175.548 174.600 -0.027 0.000 1.161 56 S CA -0.202 57.983 58.200 -0.024 0.000 0.820 56 S CB 1.239 64.429 63.200 -0.016 0.000 1.137 56 S HN 0.784 nan 8.310 nan 0.000 0.470 57 T N 2.300 116.844 114.554 -0.017 0.000 2.777 57 T HA -0.026 4.324 4.350 0.000 0.000 0.266 57 T C 1.464 176.160 174.700 -0.008 0.000 1.040 57 T CA 1.272 63.366 62.100 -0.010 0.000 1.141 57 T CB -0.286 68.581 68.868 -0.002 0.000 0.868 57 T HN 0.373 nan 8.240 nan 0.000 0.444 58 L N 0.331 121.550 121.223 -0.007 0.000 2.395 58 L HA 0.296 4.636 4.340 0.000 0.000 0.218 58 L C 0.718 177.584 176.870 -0.007 0.000 1.130 58 L CA 0.210 55.048 54.840 -0.004 0.000 0.826 58 L CB -1.326 40.731 42.059 -0.002 0.000 0.941 58 L HN 0.271 nan 8.230 nan 0.000 0.451 59 L N 0.980 122.194 121.223 -0.014 0.000 2.513 59 L HA 0.013 4.353 4.340 0.000 0.000 0.272 59 L C 0.564 177.425 176.870 -0.016 0.000 1.187 59 L CA 0.164 54.995 54.840 -0.016 0.000 0.895 59 L CB 0.117 42.160 42.059 -0.027 0.000 1.147 59 L HN 0.086 nan 8.230 nan 0.000 0.483 60 E N 3.611 123.807 120.200 -0.008 0.000 2.029 60 E HA 0.020 4.370 4.350 0.000 0.000 0.276 60 E C 0.599 177.195 176.600 -0.007 0.000 1.163 60 E CA 0.551 56.950 56.400 -0.002 0.000 0.909 60 E CB 0.655 30.358 29.700 0.004 0.000 1.046 60 E HN 0.734 nan 8.360 nan 0.000 0.406 61 Q N 2.946 122.739 119.800 -0.012 0.000 2.187 61 Q HA -0.104 4.236 4.340 0.000 0.000 0.199 61 Q C 0.081 176.084 176.000 0.004 0.000 0.957 61 Q CA 1.000 56.791 55.803 -0.019 0.000 0.857 61 Q CB 0.301 29.010 28.738 -0.050 0.000 0.929 61 Q HN 0.585 nan 8.270 nan 0.000 0.453 62 D N 0.898 121.311 120.400 0.021 0.000 2.404 62 D HA -0.027 4.613 4.640 0.000 0.000 0.256 62 D C -0.074 176.237 176.300 0.017 0.000 1.189 62 D CA 0.429 54.446 54.000 0.030 0.000 0.965 62 D CB -0.273 40.548 40.800 0.034 0.000 0.901 62 D HN 0.072 nan 8.370 nan 0.000 0.517 63 S N -0.794 114.899 115.700 -0.011 0.000 3.560 63 S HA -0.207 4.263 4.470 0.000 0.000 0.856 63 S C -0.321 174.247 174.600 -0.053 0.000 1.251 63 S CA 0.631 58.817 58.200 -0.023 0.000 0.772 63 S CB -0.064 63.123 63.200 -0.022 0.000 0.499 63 S HN 0.284 nan 8.310 nan 0.000 0.293 64 T N 3.479 117.986 114.554 -0.079 0.000 3.548 64 T HA 0.466 4.816 4.350 0.000 0.000 0.329 64 T C 0.114 174.721 174.700 -0.156 0.000 0.960 64 T CA -0.081 61.908 62.100 -0.185 0.000 1.041 64 T CB 1.271 69.952 68.868 -0.312 0.000 1.065 64 T HN 0.760 nan 8.240 nan 0.000 0.459 65 E N 1.269 121.406 120.200 -0.105 0.000 2.676 65 E HA 0.321 4.671 4.350 0.000 0.000 0.225 65 E C 0.712 177.381 176.600 0.114 0.000 0.944 65 E CA -0.491 55.938 56.400 0.048 0.000 1.156 65 E CB 0.543 30.268 29.700 0.042 0.000 1.117 65 E HN 0.387 nan 8.360 nan 0.000 0.523 66 K N -0.028 120.372 120.400 -0.001 0.000 2.620 66 K HA 0.232 4.553 4.320 0.000 0.000 0.208 66 K C -0.475 176.163 176.600 0.064 0.000 1.582 66 K CA -0.250 56.089 56.287 0.087 0.000 1.083 66 K CB 1.087 33.601 32.500 0.023 0.000 1.420 66 K HN -0.072 nan 8.250 nan 0.000 0.582 67 L N 1.932 123.056 121.223 -0.165 0.000 2.298 67 L HA 0.403 4.743 4.340 0.000 0.000 0.284 67 L C -1.237 175.436 176.870 -0.328 0.000 1.013 67 L CA -0.439 54.320 54.840 -0.135 0.000 0.824 67 L CB 0.633 42.622 42.059 -0.116 0.000 1.221 67 L HN 0.013 nan 8.230 nan 0.000 0.418 68 Y N 1.954 122.244 120.300 -0.018 0.000 2.425 68 Y HA 0.461 5.011 4.550 0.000 0.000 0.344 68 Y C 0.155 176.036 175.900 -0.031 0.000 0.969 68 Y CA -0.906 57.183 58.100 -0.019 0.000 1.052 68 Y CB 2.037 40.484 38.460 -0.022 0.000 1.215 68 Y HN 0.379 nan 8.280 nan 0.000 0.451 69 K N 3.056 123.523 120.400 0.111 0.000 2.234 69 K HA 0.368 4.688 4.320 0.000 0.000 0.282 69 K C -0.174 176.464 176.600 0.062 0.000 1.039 69 K CA -0.070 56.253 56.287 0.060 0.000 0.928 69 K CB 0.520 33.041 32.500 0.035 0.000 1.039 69 K HN 0.860 nan 8.250 nan 0.000 0.470 70 L N 2.544 123.788 121.223 0.035 0.000 2.388 70 L HA 0.216 4.556 4.340 0.000 0.000 0.209 70 L C 1.018 177.895 176.870 0.011 0.000 1.061 70 L CA 0.168 55.015 54.840 0.011 0.000 0.834 70 L CB 0.091 42.143 42.059 -0.012 0.000 1.029 70 L HN 0.744 nan 8.230 nan 0.000 0.473 71 N N -1.608 117.102 118.700 0.017 0.000 3.387 71 N HA 0.112 4.852 4.740 0.000 0.000 0.322 71 N C -0.547 174.982 175.510 0.032 0.000 1.588 71 N CA -0.591 52.470 53.050 0.019 0.000 0.778 71 N CB 1.784 40.274 38.487 0.006 0.000 1.883 71 N HN -0.220 nan 8.380 nan 0.000 0.628 72 D N 0.035 120.459 120.400 0.040 0.000 2.333 72 D HA 0.100 4.740 4.640 0.000 0.000 0.208 72 D C 0.221 176.558 176.300 0.061 0.000 0.984 72 D CA 1.058 55.088 54.000 0.051 0.000 0.873 72 D CB 0.369 41.206 40.800 0.063 0.000 0.935 72 D HN 0.330 nan 8.370 nan 0.000 0.521 73 K N -0.448 119.993 120.400 0.067 0.000 2.402 73 K HA 0.305 4.625 4.320 0.000 0.000 0.204 73 K C 0.200 176.860 176.600 0.100 0.000 1.056 73 K CA 0.062 56.410 56.287 0.101 0.000 1.069 73 K CB 1.942 34.519 32.500 0.129 0.000 0.888 73 K HN 0.010 nan 8.250 nan 0.000 0.546 74 I N 0.696 121.305 120.570 0.066 0.000 2.647 74 I HA 0.504 4.674 4.170 0.000 0.000 0.295 74 I C -0.989 175.163 176.117 0.059 0.000 1.078 74 I CA -1.041 60.303 61.300 0.072 0.000 1.048 74 I CB 2.233 40.259 38.000 0.044 0.000 1.239 74 I HN -0.114 nan 8.210 nan 0.000 0.421 75 A N 4.371 127.233 122.820 0.071 0.000 2.594 75 A HA 0.938 5.258 4.320 0.000 0.000 0.291 75 A C -1.254 176.347 177.584 0.028 0.000 1.105 75 A CA -0.644 51.418 52.037 0.042 0.000 0.694 75 A CB 2.059 21.073 19.000 0.024 0.000 1.291 75 A HN 0.677 nan 8.150 nan 0.000 0.410 76 V N -2.762 117.147 119.914 -0.008 0.000 3.078 76 V HA 0.982 5.102 4.120 0.000 0.000 0.311 76 V C -0.117 175.992 176.094 0.025 0.000 1.138 76 V CA -0.425 61.826 62.300 -0.082 0.000 1.007 76 V CB 1.282 32.914 31.823 -0.319 0.000 1.045 76 V HN 2.169 nan 8.190 nan 0.000 0.432 77 A N 2.262 125.093 122.820 0.018 0.000 2.342 77 A HA 0.909 5.229 4.320 0.000 0.000 0.323 77 A C -0.644 177.011 177.584 0.118 0.000 1.125 77 A CA -0.707 51.360 52.037 0.050 0.000 0.785 77 A CB 1.631 20.616 19.000 -0.025 0.000 1.221 77 A HN 1.326 nan 8.150 nan 0.000 0.463 78 V N 0.833 120.831 119.914 0.141 0.000 2.581 78 V HA 0.803 4.923 4.120 0.000 0.000 0.303 78 V C 0.311 176.390 176.094 -0.025 0.000 1.041 78 V CA -0.179 62.167 62.300 0.078 0.000 0.907 78 V CB 1.637 33.558 31.823 0.164 0.000 0.994 78 V HN 1.324 nan 8.190 nan 0.000 0.442 79 A N 2.680 125.425 122.820 -0.124 0.000 2.446 79 A HA 0.943 5.263 4.320 0.000 0.000 0.282 79 A C 0.123 177.628 177.584 -0.131 0.000 1.102 79 A CA 0.255 52.231 52.037 -0.102 0.000 0.737 79 A CB 1.121 20.059 19.000 -0.104 0.000 1.212 79 A HN 1.885 nan 8.150 nan 0.000 0.434 80 G N 0.744 109.496 108.800 -0.080 0.000 2.247 80 G HA2 0.280 4.240 3.960 0.000 0.000 0.229 80 G HA3 0.280 4.240 3.960 0.000 0.000 0.229 80 G C -1.261 173.615 174.900 -0.041 0.000 1.345 80 G CA -0.898 44.161 45.100 -0.069 0.000 1.100 80 G HN 0.901 nan 8.290 nan 0.000 0.473 81 L N 2.369 123.570 121.223 -0.037 0.000 2.530 81 L HA 0.249 4.589 4.340 0.000 0.000 0.273 81 L C 2.167 179.033 176.870 -0.007 0.000 1.141 81 L CA 1.017 55.850 54.840 -0.011 0.000 0.905 81 L CB -0.321 41.737 42.059 -0.003 0.000 1.202 81 L HN 0.773 nan 8.230 nan 0.000 0.473 82 T N 2.345 116.909 114.554 0.016 0.000 2.720 82 T HA -0.187 4.163 4.350 0.000 0.000 0.268 82 T C 1.912 176.626 174.700 0.022 0.000 1.037 82 T CA 1.620 63.743 62.100 0.039 0.000 1.144 82 T CB 0.191 69.109 68.868 0.084 0.000 0.864 82 T HN 0.737 nan 8.240 nan 0.000 0.444 83 A N 2.022 124.859 122.820 0.028 0.000 1.908 83 A HA -0.172 4.148 4.320 0.000 0.000 0.218 83 A C 2.115 179.726 177.584 0.044 0.000 1.181 83 A CA 1.895 53.951 52.037 0.031 0.000 0.627 83 A CB -0.760 18.258 19.000 0.030 0.000 0.818 83 A HN 0.350 nan 8.150 nan 0.000 0.445 84 D N -0.085 120.351 120.400 0.059 0.000 2.144 84 D HA -0.030 4.610 4.640 0.000 0.000 0.199 84 D C 2.207 178.576 176.300 0.115 0.000 0.984 84 D CA 1.502 55.593 54.000 0.152 0.000 0.834 84 D CB -0.353 40.539 40.800 0.154 0.000 0.955 84 D HN 0.428 nan 8.370 nan 0.000 0.465 85 A N 0.946 123.777 122.820 0.018 0.000 1.902 85 A HA -0.194 4.126 4.320 0.000 0.000 0.217 85 A C 2.017 179.571 177.584 -0.051 0.000 1.181 85 A CA 1.331 53.385 52.037 0.028 0.000 0.623 85 A CB -0.472 18.516 19.000 -0.019 0.000 0.818 85 A HN 0.179 nan 8.150 nan 0.000 0.443 86 E N -0.213 119.916 120.200 -0.117 0.000 2.118 86 E HA -0.181 4.169 4.350 0.000 0.000 0.195 86 E C 1.911 178.469 176.600 -0.069 0.000 0.992 86 E CA 1.108 57.419 56.400 -0.149 0.000 0.804 86 E CB -0.304 29.352 29.700 -0.074 0.000 0.741 86 E HN 0.546 nan 8.360 nan 0.000 0.458 87 I N 1.181 121.748 120.570 -0.005 0.000 2.127 87 I HA -0.277 3.893 4.170 0.000 0.000 0.241 87 I C 2.526 178.606 176.117 -0.062 0.000 1.075 87 I CA 1.346 62.659 61.300 0.023 0.000 1.334 87 I CB -1.064 37.029 38.000 0.155 0.000 1.040 87 I HN 0.160 nan 8.210 nan 0.000 0.405 88 L N 0.088 121.227 121.223 -0.140 0.000 2.046 88 L HA -0.207 4.133 4.340 0.000 0.000 0.208 88 L C 2.641 179.412 176.870 -0.165 0.000 1.077 88 L CA 1.103 55.821 54.840 -0.203 0.000 0.747 88 L CB -0.473 41.486 42.059 -0.168 0.000 0.896 88 L HN 0.155 nan 8.230 nan 0.000 0.432 89 I N 0.375 120.839 120.570 -0.177 0.000 2.118 89 I HA -0.375 3.795 4.170 0.000 0.000 0.241 89 I C 2.334 178.377 176.117 -0.123 0.000 1.070 89 I CA 2.157 63.324 61.300 -0.222 0.000 1.327 89 I CB -0.817 37.003 38.000 -0.299 0.000 1.034 89 I HN 0.426 nan 8.210 nan 0.000 0.405 90 N N 0.837 119.487 118.700 -0.083 0.000 2.149 90 N HA -0.209 4.531 4.740 0.000 0.000 0.188 90 N C 1.820 177.318 175.510 -0.021 0.000 1.019 90 N CA 2.418 55.448 53.050 -0.034 0.000 0.857 90 N CB -0.151 38.328 38.487 -0.013 0.000 0.997 90 N HN 0.495 nan 8.380 nan 0.000 0.426 91 T N -3.068 111.466 114.554 -0.034 0.000 2.904 91 T HA 0.115 4.465 4.350 0.000 0.000 0.267 91 T C 1.890 176.593 174.700 0.006 0.000 1.059 91 T CA 0.969 63.060 62.100 -0.014 0.000 1.137 91 T CB -0.566 68.283 68.868 -0.032 0.000 0.879 91 T HN 0.222 nan 8.240 nan 0.000 0.467 92 A N 1.976 124.779 122.820 -0.029 0.000 1.930 92 A HA 0.034 4.354 4.320 0.000 0.000 0.217 92 A C 2.602 180.195 177.584 0.016 0.000 1.175 92 A CA 1.202 53.236 52.037 -0.005 0.000 0.627 92 A CB -0.607 18.341 19.000 -0.087 0.000 0.815 92 A HN 0.555 nan 8.150 nan 0.000 0.443 93 R N -0.820 119.678 120.500 -0.003 0.000 2.081 93 R HA -0.058 4.282 4.340 0.000 0.000 0.235 93 R C 1.928 178.249 176.300 0.036 0.000 1.131 93 R CA 1.573 57.679 56.100 0.010 0.000 0.960 93 R CB -0.475 29.831 30.300 0.009 0.000 0.856 93 R HN 0.531 nan 8.270 nan 0.000 0.436 94 I N -0.358 120.241 120.570 0.049 0.000 2.252 94 I HA -0.279 3.891 4.170 0.000 0.000 0.245 94 I C 2.534 178.725 176.117 0.122 0.000 1.102 94 I CA 1.343 62.683 61.300 0.066 0.000 1.385 94 I CB -0.326 37.705 38.000 0.052 0.000 1.064 94 I HN 0.183 nan 8.210 nan 0.000 0.414 95 H N 1.271 120.345 119.070 0.006 0.000 2.352 95 H HA -0.165 4.391 4.556 0.000 0.000 0.299 95 H C 2.123 177.484 175.328 0.055 0.000 1.097 95 H CA 1.760 57.821 56.048 0.021 0.000 1.311 95 H CB -0.286 29.469 29.762 -0.012 0.000 1.377 95 H HN 0.309 nan 8.280 nan 0.000 0.504 96 A N 0.605 123.403 122.820 -0.036 0.000 1.902 96 A HA -0.166 4.154 4.320 0.000 0.000 0.217 96 A C 2.324 179.932 177.584 0.041 0.000 1.181 96 A CA 1.630 53.614 52.037 -0.089 0.000 0.623 96 A CB -0.307 18.649 19.000 -0.074 0.000 0.818 96 A HN 0.479 nan 8.150 nan 0.000 0.443 97 Q N 0.005 119.840 119.800 0.059 0.000 2.172 97 Q HA -0.090 4.250 4.340 0.000 0.000 0.200 97 Q C 1.646 177.693 176.000 0.078 0.000 0.964 97 Q CA 1.063 56.905 55.803 0.065 0.000 0.855 97 Q CB -0.491 28.276 28.738 0.048 0.000 0.918 97 Q HN 0.651 nan 8.270 nan 0.000 0.444 98 N N 0.124 118.888 118.700 0.107 0.000 2.142 98 N HA -0.153 4.587 4.740 0.000 0.000 0.186 98 N C 1.698 177.261 175.510 0.088 0.000 1.023 98 N CA 0.855 53.962 53.050 0.094 0.000 0.852 98 N CB -0.386 38.186 38.487 0.142 0.000 0.998 98 N HN 0.290 nan 8.380 nan 0.000 0.424 99 Y N 1.428 121.757 120.300 0.049 0.000 2.128 99 Y HA -0.187 4.363 4.550 0.000 0.000 0.284 99 Y C 2.326 178.279 175.900 0.089 0.000 1.154 99 Y CA 1.172 59.326 58.100 0.090 0.000 1.149 99 Y CB -0.453 38.015 38.460 0.015 0.000 0.976 99 Y HN -0.030 nan 8.280 nan 0.000 0.505 100 L N 1.131 122.484 121.223 0.217 0.000 2.012 100 L HA -0.218 4.122 4.340 0.000 0.000 0.210 100 L C 2.394 179.276 176.870 0.020 0.000 1.073 100 L CA 2.201 57.123 54.840 0.136 0.000 0.748 100 L CB -1.013 41.114 42.059 0.113 0.000 0.891 100 L HN 0.238 nan 8.230 nan 0.000 0.431 101 K N -1.654 118.741 120.400 -0.008 0.000 2.097 101 K HA -0.161 4.159 4.320 0.000 0.000 0.206 101 K C 1.827 178.347 176.600 -0.133 0.000 1.049 101 K CA 1.885 58.142 56.287 -0.050 0.000 0.933 101 K CB -0.115 32.363 32.500 -0.038 0.000 0.717 101 K HN 0.432 nan 8.250 nan 0.000 0.442 102 T N -0.512 113.893 114.554 -0.248 0.000 2.812 102 T HA -0.083 4.267 4.350 0.000 0.000 0.264 102 T C 0.967 175.320 174.700 -0.578 0.000 1.042 102 T CA 1.211 63.019 62.100 -0.486 0.000 1.140 102 T CB -0.146 68.248 68.868 -0.789 0.000 0.870 102 T HN 0.255 nan 8.240 nan 0.000 0.445 103 Y N 0.436 120.577 120.300 -0.264 0.000 2.444 103 Y HA 0.398 4.948 4.550 0.000 0.000 0.249 103 Y C 1.091 176.925 175.900 -0.111 0.000 1.134 103 Y CA -1.025 56.936 58.100 -0.232 0.000 1.261 103 Y CB -0.019 38.191 38.460 -0.418 0.000 1.143 103 Y HN 0.047 nan 8.280 nan 0.000 0.523 104 N N 1.812 120.537 118.700 0.043 0.000 2.754 104 N HA -0.215 4.525 4.740 0.000 0.000 0.248 104 N C -0.954 174.610 175.510 0.090 0.000 1.093 104 N CA 1.183 54.265 53.050 0.053 0.000 0.699 104 N CB -1.025 37.482 38.487 0.033 0.000 1.016 104 N HN 0.564 nan 8.380 nan 0.000 0.552 105 E N -0.224 120.063 120.200 0.145 0.000 2.343 105 E HA 0.206 4.556 4.350 0.000 0.000 0.278 105 E C -1.202 175.552 176.600 0.256 0.000 0.910 105 E CA -0.829 55.675 56.400 0.173 0.000 0.757 105 E CB 1.343 31.148 29.700 0.175 0.000 1.218 105 E HN 0.018 nan 8.360 nan 0.000 0.435 106 D N 1.748 122.241 120.400 0.156 0.000 2.423 106 D HA 0.044 4.684 4.640 0.000 0.000 0.238 106 D C 0.094 176.414 176.300 0.033 0.000 1.142 106 D CA 0.282 54.346 54.000 0.107 0.000 0.884 106 D CB 0.827 41.656 40.800 0.048 0.000 1.199 106 D HN 0.370 nan 8.370 nan 0.000 0.438 107 I N 2.436 122.929 120.570 -0.130 0.000 2.533 107 I HA 0.057 4.227 4.170 0.000 0.000 0.284 107 I C -2.130 173.706 176.117 -0.469 0.000 1.109 107 I CA -1.537 59.378 61.300 -0.643 0.000 1.412 107 I CB 0.755 38.367 38.000 -0.647 0.000 1.396 107 I HN 0.021 nan 8.210 nan 0.000 0.543 108 P HA -0.024 nan 4.420 nan 0.000 0.265 108 P C 0.904 178.044 177.300 -0.267 0.000 1.193 108 P CA -0.212 62.714 63.100 -0.289 0.000 0.765 108 P CB 0.801 32.355 31.700 -0.245 0.000 0.823 109 V N 3.533 123.354 119.914 -0.155 0.000 2.278 109 V HA -0.301 3.819 4.120 0.000 0.000 0.251 109 V C 2.179 178.105 176.094 -0.280 0.000 1.062 109 V CA 2.388 64.607 62.300 -0.134 0.000 1.038 109 V CB -1.082 30.765 31.823 0.041 0.000 0.646 109 V HN 0.701 nan 8.190 nan 0.000 0.447 110 E N 0.057 120.100 120.200 -0.261 0.000 2.110 110 E HA -0.215 4.135 4.350 0.000 0.000 0.193 110 E C 2.172 178.499 176.600 -0.455 0.000 0.988 110 E CA 1.568 57.672 56.400 -0.494 0.000 0.804 110 E CB -0.206 29.339 29.700 -0.260 0.000 0.745 110 E HN 0.641 nan 8.360 nan 0.000 0.458 111 I N 1.035 121.416 120.570 -0.316 0.000 2.208 111 I HA -0.276 3.894 4.170 0.000 0.000 0.245 111 I C 2.644 178.601 176.117 -0.267 0.000 1.097 111 I CA 0.880 62.025 61.300 -0.258 0.000 1.363 111 I CB -0.265 37.565 38.000 -0.284 0.000 1.051 111 I HN 0.295 nan 8.210 nan 0.000 0.413 112 L N 0.283 121.285 121.223 -0.369 0.000 2.056 112 L HA -0.177 4.163 4.340 0.000 0.000 0.207 112 L C 2.505 179.146 176.870 -0.382 0.000 1.078 112 L CA 1.296 55.945 54.840 -0.317 0.000 0.749 112 L CB -0.081 41.784 42.059 -0.323 0.000 0.901 112 L HN -0.042 nan 8.230 nan 0.000 0.433 113 V N 0.172 119.680 119.914 -0.677 0.000 2.343 113 V HA -0.277 3.843 4.120 0.000 0.000 0.247 113 V C 2.732 178.285 176.094 -0.901 0.000 1.051 113 V CA 2.134 63.808 62.300 -1.043 0.000 1.036 113 V CB -0.794 30.153 31.823 -1.460 0.000 0.654 113 V HN 0.512 nan 8.190 nan 0.000 0.451 114 R N 0.096 120.101 120.500 -0.826 0.000 2.081 114 R HA -0.212 4.128 4.340 0.000 0.000 0.235 114 R C 2.469 178.596 176.300 -0.288 0.000 1.131 114 R CA 1.804 57.526 56.100 -0.631 0.000 0.960 114 R CB -0.194 29.902 30.300 -0.340 0.000 0.856 114 R HN 0.349 nan 8.270 nan 0.000 0.436 115 R N 0.944 121.331 120.500 -0.188 0.000 2.070 115 R HA -0.061 4.279 4.340 0.000 0.000 0.233 115 R C 2.225 178.456 176.300 -0.114 0.000 1.137 115 R CA 1.546 57.577 56.100 -0.116 0.000 0.945 115 R CB -0.941 29.299 30.300 -0.100 0.000 0.845 115 R HN 0.320 nan 8.270 nan 0.000 0.430 116 L N 0.028 121.177 121.223 -0.124 0.000 2.079 116 L HA -0.179 4.161 4.340 0.000 0.000 0.210 116 L C 2.044 178.887 176.870 -0.045 0.000 1.081 116 L CA 1.763 56.553 54.840 -0.084 0.000 0.752 116 L CB -0.236 41.788 42.059 -0.058 0.000 0.896 116 L HN 0.291 nan 8.230 nan 0.000 0.433 117 S N -0.668 114.983 115.700 -0.083 0.000 2.406 117 S HA -0.157 4.313 4.470 0.000 0.000 0.228 117 S C 1.403 176.026 174.600 0.039 0.000 1.020 117 S CA 1.060 59.263 58.200 0.006 0.000 0.965 117 S CB -0.212 62.978 63.200 -0.017 0.000 0.798 117 S HN 0.454 nan 8.310 nan 0.000 0.488 118 D N 1.580 121.983 120.400 0.006 0.000 2.144 118 D HA 0.017 4.657 4.640 0.000 0.000 0.200 118 D C 1.763 178.105 176.300 0.070 0.000 0.978 118 D CA 0.667 54.691 54.000 0.040 0.000 0.833 118 D CB -0.275 40.535 40.800 0.016 0.000 0.961 118 D HN 0.348 nan 8.370 nan 0.000 0.470 119 I N 0.744 121.344 120.570 0.051 0.000 2.179 119 I HA -0.255 3.915 4.170 0.000 0.000 0.242 119 I C 2.238 178.474 176.117 0.197 0.000 1.088 119 I CA 1.098 62.465 61.300 0.111 0.000 1.357 119 I CB -0.087 37.919 38.000 0.010 0.000 1.051 119 I HN -0.052 nan 8.210 nan 0.000 0.409 120 K N 0.183 120.640 120.400 0.095 0.000 2.026 120 K HA -0.245 4.075 4.320 0.000 0.000 0.208 120 K C 2.209 178.921 176.600 0.188 0.000 1.048 120 K CA 1.205 57.583 56.287 0.151 0.000 0.929 120 K CB -0.278 32.277 32.500 0.091 0.000 0.713 120 K HN 0.251 nan 8.250 nan 0.000 0.439 121 Q N 0.770 120.645 119.800 0.126 0.000 2.112 121 Q HA -0.170 4.170 4.340 0.000 0.000 0.206 121 Q C 2.073 178.095 176.000 0.037 0.000 0.987 121 Q CA 2.170 58.022 55.803 0.082 0.000 0.858 121 Q CB -0.493 28.290 28.738 0.076 0.000 0.905 121 Q HN 0.428 nan 8.270 nan 0.000 0.420 122 G N -0.465 108.372 108.800 0.060 0.000 2.459 122 G HA2 -0.278 3.682 3.960 0.000 0.000 0.217 122 G HA3 -0.278 3.682 3.960 0.000 0.000 0.217 122 G C 1.008 175.699 174.900 -0.348 0.000 1.183 122 G CA 0.933 45.941 45.100 -0.153 0.000 0.776 122 G HN 0.429 nan 8.290 nan 0.000 0.552 123 Y N 1.050 121.271 120.300 -0.131 0.000 2.651 123 Y HA 0.002 4.552 4.550 0.000 0.000 0.296 123 Y C 2.950 178.764 175.900 -0.142 0.000 1.150 123 Y CA 1.290 59.325 58.100 -0.108 0.000 1.348 123 Y CB -0.189 38.279 38.460 0.013 0.000 0.983 123 Y HN 0.143 nan 8.280 nan 0.000 0.555 124 T N -1.657 112.876 114.554 -0.035 0.000 3.037 124 T HA -0.054 4.296 4.350 0.000 0.000 0.252 124 T C 1.684 176.286 174.700 -0.162 0.000 1.073 124 T CA 0.691 62.745 62.100 -0.076 0.000 1.091 124 T CB 0.189 69.033 68.868 -0.041 0.000 0.935 124 T HN 0.344 nan 8.240 nan 0.000 0.488 125 Q N 0.157 119.809 119.800 -0.247 0.000 2.280 125 Q HA 0.108 4.448 4.340 0.000 0.000 0.228 125 Q C -0.472 175.457 176.000 -0.118 0.000 0.857 125 Q CA -0.045 55.649 55.803 -0.181 0.000 0.939 125 Q CB 0.527 29.219 28.738 -0.076 0.000 1.114 125 Q HN 0.740 nan 8.270 nan 0.000 0.514 126 H N -5.273 113.761 119.070 -0.060 0.000 3.037 126 H HA 0.556 5.112 4.556 0.000 0.000 0.336 126 H C 0.230 175.486 175.328 -0.120 0.000 1.323 126 H CA -0.336 55.667 56.048 -0.074 0.000 1.159 126 H CB 0.836 30.561 29.762 -0.061 0.000 1.882 126 H HN 0.013 nan 8.280 nan 0.000 0.535 127 G N -0.434 108.411 108.800 0.075 0.000 2.238 127 G HA2 0.083 4.043 3.960 0.000 0.000 0.217 127 G HA3 0.083 4.043 3.960 0.000 0.000 0.217 127 G C 1.319 176.192 174.900 -0.045 0.000 0.996 127 G CA 0.743 45.834 45.100 -0.015 0.000 0.632 127 G HN 2.031 nan 8.290 nan 0.000 0.503 128 G N -0.254 108.524 108.800 -0.037 0.000 2.203 128 G HA2 -0.213 3.747 3.960 0.000 0.000 0.263 128 G HA3 -0.213 3.747 3.960 0.000 0.000 0.263 128 G C 0.360 175.247 174.900 -0.022 0.000 1.012 128 G CA 1.085 46.171 45.100 -0.022 0.000 0.749 128 G HN 1.366 nan 8.290 nan 0.000 0.512 129 L N -0.482 120.718 121.223 -0.038 0.000 2.334 129 L HA 0.609 4.949 4.340 0.000 0.000 0.270 129 L C 1.371 178.261 176.870 0.034 0.000 1.018 129 L CA -1.420 53.419 54.840 -0.001 0.000 0.811 129 L CB 1.180 43.244 42.059 0.009 0.000 1.271 129 L HN 0.429 nan 8.230 nan 0.000 0.443 130 R N 0.863 121.370 120.500 0.013 0.000 2.679 130 R HA 0.416 4.756 4.340 0.000 0.000 0.269 130 R C -2.621 173.654 176.300 -0.043 0.000 1.076 130 R CA -1.264 54.829 56.100 -0.011 0.000 1.160 130 R CB -0.297 29.981 30.300 -0.037 0.000 1.054 130 R HN 0.227 nan 8.270 nan 0.000 0.507 131 P HA 0.169 nan 4.420 nan 0.000 0.279 131 P C -0.994 176.175 177.300 -0.218 0.000 1.276 131 P CA -0.584 62.473 63.100 -0.072 0.000 0.801 131 P CB 0.342 32.063 31.700 0.034 0.000 1.127 132 F N -0.440 119.405 119.950 -0.175 0.000 2.456 132 F HA 0.361 4.888 4.527 0.000 0.000 0.358 132 F C 1.728 177.452 175.800 -0.127 0.000 1.095 132 F CA 0.166 58.061 58.000 -0.175 0.000 1.216 132 F CB -0.103 38.767 39.000 -0.218 0.000 1.125 132 F HN 0.260 nan 8.300 nan 0.000 0.549 133 G N 3.312 112.132 108.800 0.034 0.000 3.343 133 G HA2 0.454 4.414 3.960 0.000 0.000 0.264 133 G HA3 0.454 4.414 3.960 0.000 0.000 0.264 133 G C -0.808 174.055 174.900 -0.063 0.000 0.884 133 G CA -0.112 44.984 45.100 -0.008 0.000 1.916 133 G HN 0.440 nan 8.290 nan 0.000 0.618 134 V N -0.130 119.710 119.914 -0.124 0.000 2.971 134 V HA 0.662 4.782 4.120 0.000 0.000 0.309 134 V C -0.334 175.512 176.094 -0.413 0.000 1.130 134 V CA -0.810 61.294 62.300 -0.326 0.000 0.964 134 V CB 2.401 33.905 31.823 -0.531 0.000 1.029 134 V HN 0.316 nan 8.190 nan 0.000 0.427 135 S N 2.255 117.662 115.700 -0.488 0.000 2.538 135 S HA 0.823 5.293 4.470 0.000 0.000 0.288 135 S C -1.228 173.078 174.600 -0.491 0.000 1.108 135 S CA -0.349 57.632 58.200 -0.364 0.000 0.971 135 S CB 1.180 64.275 63.200 -0.175 0.000 1.041 135 S HN 0.468 nan 8.310 nan 0.000 0.483 136 F N 1.965 121.834 119.950 -0.135 0.000 2.522 136 F HA 0.624 5.151 4.527 0.000 0.000 0.324 136 F C -0.013 175.613 175.800 -0.290 0.000 1.077 136 F CA -0.944 56.860 58.000 -0.327 0.000 0.944 136 F CB 1.331 39.897 39.000 -0.723 0.000 1.175 136 F HN 0.282 nan 8.300 nan 0.000 0.468 137 I N 2.772 123.297 120.570 -0.074 0.000 2.389 137 I HA 0.271 4.441 4.170 0.000 0.000 0.288 137 I C -1.298 174.775 176.117 -0.074 0.000 0.999 137 I CA -0.736 60.560 61.300 -0.007 0.000 1.129 137 I CB 1.275 39.262 38.000 -0.022 0.000 1.288 137 I HN 0.461 nan 8.210 nan 0.000 0.444 138 Y N 4.950 125.351 120.300 0.167 0.000 2.328 138 Y HA 0.644 5.194 4.550 0.000 0.000 0.337 138 Y C 0.398 176.376 175.900 0.131 0.000 1.008 138 Y CA -0.790 57.390 58.100 0.132 0.000 1.129 138 Y CB 1.650 40.207 38.460 0.162 0.000 1.185 138 Y HN 0.546 nan 8.280 nan 0.000 0.476 139 A N 2.671 125.624 122.820 0.221 0.000 2.311 139 A HA 0.863 5.183 4.320 0.000 0.000 0.306 139 A C -0.053 177.643 177.584 0.187 0.000 1.189 139 A CA -0.115 52.024 52.037 0.169 0.000 0.791 139 A CB 0.419 19.471 19.000 0.085 0.000 1.172 139 A HN 0.898 nan 8.150 nan 0.000 0.481 140 G N 0.045 108.975 108.800 0.217 0.000 2.684 140 G HA2 0.569 4.529 3.960 0.000 0.000 0.290 140 G HA3 0.569 4.529 3.960 0.000 0.000 0.290 140 G C -2.005 173.035 174.900 0.233 0.000 1.425 140 G CA -0.483 44.739 45.100 0.204 0.000 0.822 140 G HN 1.066 nan 8.290 nan 0.000 0.482 141 Y N 0.974 121.298 120.300 0.041 0.000 2.457 141 Y HA 0.591 5.141 4.550 0.000 0.000 0.343 141 Y C -1.331 174.526 175.900 -0.072 0.000 0.994 141 Y CA -0.865 57.185 58.100 -0.082 0.000 1.031 141 Y CB 2.212 40.521 38.460 -0.250 0.000 1.246 141 Y HN 0.895 nan 8.280 nan 0.000 0.449 142 D N 1.835 121.674 120.400 -0.936 0.000 2.579 142 D HA 0.190 4.830 4.640 0.000 0.000 0.257 142 D C -0.370 175.414 176.300 -0.860 0.000 1.176 142 D CA -0.617 53.011 54.000 -0.619 0.000 0.914 142 D CB 1.024 41.666 40.800 -0.264 0.000 1.431 142 D HN 0.452 nan 8.370 nan 0.000 0.454 143 D N -0.468 119.691 120.400 -0.401 0.000 2.363 143 D HA -0.140 4.500 4.640 0.000 0.000 0.226 143 D C 1.078 177.236 176.300 -0.237 0.000 1.020 143 D CA 0.259 54.104 54.000 -0.258 0.000 0.892 143 D CB -0.025 40.725 40.800 -0.084 0.000 0.900 143 D HN 0.454 nan 8.370 nan 0.000 0.531 144 R N -0.136 120.204 120.500 -0.267 0.000 2.334 144 R HA 0.281 4.621 4.340 0.000 0.000 0.216 144 R C 0.513 176.541 176.300 -0.452 0.000 0.905 144 R CA 0.254 56.151 56.100 -0.338 0.000 1.064 144 R CB 0.276 30.363 30.300 -0.355 0.000 1.046 144 R HN 0.249 nan 8.270 nan 0.000 0.508 145 G N -0.792 107.858 108.800 -0.250 0.000 2.933 145 G HA2 0.149 4.109 3.960 0.000 0.000 0.203 145 G HA3 0.149 4.109 3.960 0.000 0.000 0.203 145 G C -1.494 173.251 174.900 -0.258 0.000 1.170 145 G CA -0.663 44.209 45.100 -0.380 0.000 0.880 145 G HN 0.065 nan 8.290 nan 0.000 0.573 146 Y N 1.731 122.171 120.300 0.233 0.000 2.442 146 Y HA 0.471 5.021 4.550 0.000 0.000 0.330 146 Y C 0.931 176.875 175.900 0.073 0.000 1.129 146 Y CA 0.492 58.720 58.100 0.214 0.000 1.365 146 Y CB 0.711 39.295 38.460 0.207 0.000 1.233 146 Y HN 0.227 nan 8.280 nan 0.000 0.529 147 Q N 2.434 122.343 119.800 0.181 0.000 2.397 147 Q HA 0.651 4.991 4.340 0.000 0.000 0.275 147 Q C -1.842 174.134 176.000 -0.041 0.000 1.090 147 Q CA -1.255 54.531 55.803 -0.027 0.000 0.809 147 Q CB 2.953 31.652 28.738 -0.065 0.000 1.362 147 Q HN 0.488 nan 8.270 nan 0.000 0.431 148 L N 2.063 123.148 121.223 -0.230 0.000 2.406 148 L HA 0.541 4.881 4.340 0.000 0.000 0.272 148 L C -1.981 174.791 176.870 -0.163 0.000 0.980 148 L CA -0.232 54.569 54.840 -0.065 0.000 0.831 148 L CB 1.159 43.228 42.059 0.017 0.000 1.253 148 L HN 0.570 nan 8.230 nan 0.000 0.406 149 Y N 1.837 122.316 120.300 0.297 0.000 2.633 149 Y HA 0.807 5.357 4.550 0.000 0.000 0.339 149 Y C 0.191 176.409 175.900 0.529 0.000 1.045 149 Y CA -0.795 57.538 58.100 0.389 0.000 1.098 149 Y CB 2.562 41.172 38.460 0.250 0.000 1.296 149 Y HN 0.455 nan 8.280 nan 0.000 0.494 150 T N 1.390 116.401 114.554 0.761 0.000 3.032 150 T HA 0.577 4.927 4.350 0.000 0.000 0.312 150 T C -1.517 173.520 174.700 0.562 0.000 1.078 150 T CA -0.772 61.665 62.100 0.562 0.000 1.028 150 T CB 0.614 69.706 68.868 0.374 0.000 1.091 150 T HN 0.707 nan 8.240 nan 0.000 0.457 151 S N 3.334 119.333 115.700 0.499 0.000 2.548 151 S HA 0.852 5.322 4.470 0.000 0.000 0.286 151 S C -0.680 174.051 174.600 0.219 0.000 1.098 151 S CA -0.956 57.496 58.200 0.420 0.000 0.930 151 S CB 1.635 65.161 63.200 0.543 0.000 1.070 151 S HN 0.866 nan 8.310 nan 0.000 0.480 152 N N 0.195 118.987 118.700 0.153 0.000 2.701 152 N HA 0.655 5.395 4.740 0.000 0.000 0.290 152 N C -2.716 172.823 175.510 0.048 0.000 1.338 152 N CA -2.199 50.881 53.050 0.050 0.000 0.799 152 N CB 0.091 38.605 38.487 0.046 0.000 1.491 152 N HN 0.226 nan 8.380 nan 0.000 0.540 153 P HA -0.243 nan 4.420 nan 0.000 0.218 153 P C 1.044 178.380 177.300 0.061 0.000 1.150 153 P CA 1.992 65.115 63.100 0.039 0.000 0.841 153 P CB 0.004 31.718 31.700 0.023 0.000 0.784 154 S N -1.841 113.892 115.700 0.055 0.000 2.423 154 S HA 0.032 4.502 4.470 0.000 0.000 0.231 154 S C 1.759 176.405 174.600 0.077 0.000 1.014 154 S CA 1.199 59.431 58.200 0.053 0.000 0.965 154 S CB -1.304 61.924 63.200 0.046 0.000 0.785 154 S HN 0.310 nan 8.310 nan 0.000 0.495 155 G N 1.110 109.973 108.800 0.105 0.000 2.148 155 G HA2 -0.223 3.737 3.960 0.000 0.000 0.203 155 G HA3 -0.223 3.737 3.960 0.000 0.000 0.203 155 G C -0.200 174.803 174.900 0.171 0.000 0.993 155 G CA 0.022 45.198 45.100 0.127 0.000 0.661 155 G HN 0.732 nan 8.290 nan 0.000 0.518 156 N N -0.145 118.654 118.700 0.165 0.000 2.487 156 N HA 0.683 5.423 4.740 0.000 0.000 0.292 156 N C -0.285 175.388 175.510 0.271 0.000 1.108 156 N CA -0.614 52.538 53.050 0.169 0.000 0.956 156 N CB 0.823 39.365 38.487 0.092 0.000 1.176 156 N HN 0.510 nan 8.380 nan 0.000 0.484 157 Y N -0.765 119.587 120.300 0.087 0.000 2.562 157 Y HA 0.642 5.192 4.550 0.000 0.000 0.345 157 Y C -1.159 174.820 175.900 0.132 0.000 1.045 157 Y CA -0.882 57.299 58.100 0.136 0.000 1.028 157 Y CB 1.392 39.893 38.460 0.068 0.000 1.297 157 Y HN 0.440 nan 8.280 nan 0.000 0.463 158 T N -0.600 114.098 114.554 0.241 0.000 2.868 158 T HA 0.742 5.092 4.350 0.000 0.000 0.306 158 T C -0.354 174.410 174.700 0.108 0.000 1.224 158 T CA -0.495 61.615 62.100 0.016 0.000 1.012 158 T CB 1.276 70.067 68.868 -0.128 0.000 1.221 158 T HN 1.314 nan 8.240 nan 0.000 0.499 159 G N -0.369 108.290 108.800 -0.236 0.000 2.412 159 G HA2 0.615 4.575 3.960 0.000 0.000 0.318 159 G HA3 0.615 4.575 3.960 0.000 0.000 0.318 159 G C -1.690 172.788 174.900 -0.704 0.000 1.146 159 G CA -0.926 43.944 45.100 -0.384 0.000 0.882 159 G HN 0.673 nan 8.290 nan 0.000 0.501 160 W N -0.295 120.901 121.300 -0.174 0.000 3.029 160 W HA 0.530 5.190 4.660 0.000 0.000 0.339 160 W C 0.901 177.313 176.519 -0.178 0.000 1.198 160 W CA -0.872 56.386 57.345 -0.144 0.000 1.148 160 W CB 2.192 31.585 29.460 -0.112 0.000 1.451 160 W HN 0.459 nan 8.180 nan 0.000 0.564 161 K N 1.030 121.454 120.400 0.039 0.000 2.202 161 K HA 0.509 4.829 4.320 0.000 0.000 0.201 161 K C 0.242 176.631 176.600 -0.352 0.000 1.051 161 K CA 0.655 56.841 56.287 -0.167 0.000 0.977 161 K CB 0.578 32.926 32.500 -0.253 0.000 0.792 161 K HN 0.322 nan 8.250 nan 0.000 0.469 162 A N 1.157 123.820 122.820 -0.262 0.000 2.566 162 A HA 0.695 5.015 4.320 0.000 0.000 0.297 162 A C -1.559 175.921 177.584 -0.174 0.000 1.059 162 A CA -0.615 51.262 52.037 -0.267 0.000 0.691 162 A CB 1.322 20.051 19.000 -0.451 0.000 1.282 162 A HN 0.158 nan 8.150 nan 0.000 0.401 163 I N 0.653 121.084 120.570 -0.233 0.000 2.961 163 I HA 0.630 4.800 4.170 0.000 0.000 0.303 163 I C -0.872 175.059 176.117 -0.310 0.000 1.505 163 I CA -0.143 60.909 61.300 -0.413 0.000 0.964 163 I CB 2.287 39.794 38.000 -0.823 0.000 1.348 163 I HN 1.128 nan 8.210 nan 0.000 0.508 164 S N 3.981 119.479 115.700 -0.335 0.000 2.595 164 S HA 0.922 5.392 4.470 0.000 0.000 0.281 164 S C -1.062 173.402 174.600 -0.227 0.000 1.117 164 S CA -0.473 57.592 58.200 -0.225 0.000 0.873 164 S CB 1.862 64.963 63.200 -0.165 0.000 1.108 164 S HN 1.033 nan 8.310 nan 0.000 0.477 165 V N -1.838 117.979 119.914 -0.161 0.000 3.114 165 V HA 1.026 5.146 4.120 0.000 0.000 0.308 165 V C 0.545 176.573 176.094 -0.109 0.000 1.168 165 V CA 0.136 62.352 62.300 -0.139 0.000 1.015 165 V CB 0.659 32.407 31.823 -0.126 0.000 1.050 165 V HN 2.369 nan 8.190 nan 0.000 0.433 166 G N 1.220 109.959 108.800 -0.103 0.000 2.443 166 G HA2 0.419 4.379 3.960 0.000 0.000 0.209 166 G HA3 0.419 4.379 3.960 0.000 0.000 0.209 166 G C 0.140 174.987 174.900 -0.090 0.000 1.176 166 G CA -0.076 44.972 45.100 -0.086 0.000 1.074 166 G HN 2.367 nan 8.290 nan 0.000 0.577 167 A N -0.233 122.546 122.820 -0.068 0.000 2.286 167 A HA 0.629 4.949 4.320 0.000 0.000 0.286 167 A C 1.029 178.579 177.584 -0.057 0.000 1.097 167 A CA 0.863 52.862 52.037 -0.064 0.000 0.821 167 A CB 0.034 19.018 19.000 -0.027 0.000 1.076 167 A HN 1.903 nan 8.150 nan 0.000 0.490 168 N N 0.224 118.892 118.700 -0.053 0.000 2.721 168 N HA -0.198 4.542 4.740 0.000 0.000 0.249 168 N C 1.015 176.491 175.510 -0.056 0.000 1.072 168 N CA 1.434 54.458 53.050 -0.044 0.000 0.710 168 N CB -1.908 36.562 38.487 -0.028 0.000 0.993 168 N HN 1.013 nan 8.380 nan 0.000 0.547 169 T N -4.602 109.908 114.554 -0.073 0.000 2.821 169 T HA -0.100 4.250 4.350 0.000 0.000 0.267 169 T C 1.862 176.513 174.700 -0.081 0.000 1.046 169 T CA 1.531 63.576 62.100 -0.092 0.000 1.139 169 T CB -0.115 68.683 68.868 -0.116 0.000 0.871 169 T HN 0.266 nan 8.240 nan 0.000 0.454 170 S N 1.654 117.316 115.700 -0.062 0.000 2.353 170 S HA -0.051 4.419 4.470 0.000 0.000 0.222 170 S C 2.499 177.077 174.600 -0.036 0.000 1.035 170 S CA 1.502 59.675 58.200 -0.046 0.000 1.025 170 S CB -1.051 62.129 63.200 -0.033 0.000 0.902 170 S HN 0.744 nan 8.310 nan 0.000 0.440 171 A N 1.395 124.196 122.820 -0.031 0.000 1.883 171 A HA 0.134 4.454 4.320 0.000 0.000 0.217 171 A C 2.480 180.048 177.584 -0.026 0.000 1.186 171 A CA 2.054 54.077 52.037 -0.022 0.000 0.624 171 A CB -1.449 17.540 19.000 -0.018 0.000 0.822 171 A HN 0.790 nan 8.150 nan 0.000 0.444 172 A N -1.460 121.336 122.820 -0.039 0.000 1.933 172 A HA -0.178 4.142 4.320 0.000 0.000 0.218 172 A C 2.143 179.696 177.584 -0.053 0.000 1.175 172 A CA 2.087 54.097 52.037 -0.045 0.000 0.628 172 A CB -0.463 18.500 19.000 -0.061 0.000 0.814 172 A HN 0.490 nan 8.150 nan 0.000 0.444 173 Q N -0.512 119.248 119.800 -0.068 0.000 2.079 173 Q HA -0.084 4.256 4.340 0.000 0.000 0.200 173 Q C 2.138 178.120 176.000 -0.030 0.000 0.974 173 Q CA 2.285 58.044 55.803 -0.073 0.000 0.840 173 Q CB -0.889 27.794 28.738 -0.091 0.000 0.898 173 Q HN 0.601 nan 8.270 nan 0.000 0.430 174 T N 0.761 115.304 114.554 -0.018 0.000 2.684 174 T HA -0.112 4.238 4.350 0.000 0.000 0.267 174 T C 1.660 176.365 174.700 0.009 0.000 1.036 174 T CA 1.339 63.439 62.100 0.000 0.000 1.148 174 T CB -0.254 68.614 68.868 -0.000 0.000 0.863 174 T HN 0.232 nan 8.240 nan 0.000 0.436 175 L N 0.235 121.459 121.223 0.003 0.000 2.141 175 L HA -0.011 4.329 4.340 0.000 0.000 0.209 175 L C 2.400 179.285 176.870 0.025 0.000 1.094 175 L CA 0.968 55.815 54.840 0.012 0.000 0.763 175 L CB -0.588 41.475 42.059 0.006 0.000 0.908 175 L HN 0.264 nan 8.230 nan 0.000 0.437 176 L N -0.709 120.524 121.223 0.017 0.000 2.068 176 L HA -0.158 4.182 4.340 0.000 0.000 0.204 176 L C 2.510 179.426 176.870 0.077 0.000 1.076 176 L CA 0.965 55.826 54.840 0.036 0.000 0.753 176 L CB -0.384 41.664 42.059 -0.019 0.000 0.910 176 L HN 0.288 nan 8.230 nan 0.000 0.439 177 Q N -0.220 119.612 119.800 0.054 0.000 2.541 177 Q HA -0.168 4.173 4.340 0.000 0.000 0.215 177 Q C 1.989 178.039 176.000 0.082 0.000 0.977 177 Q CA 0.857 56.708 55.803 0.079 0.000 0.934 177 Q CB 0.172 28.944 28.738 0.056 0.000 0.988 177 Q HN 0.478 nan 8.270 nan 0.000 0.521 178 M N -1.011 118.631 119.600 0.070 0.000 2.615 178 M HA 0.006 4.486 4.480 0.000 0.000 0.262 178 M C 0.032 176.368 176.300 0.060 0.000 1.198 178 M CA 0.766 56.099 55.300 0.055 0.000 1.165 178 M CB 0.885 33.508 32.600 0.037 0.000 1.310 178 M HN 0.043 nan 8.290 nan 0.000 0.494 179 D N -0.879 119.569 120.400 0.080 0.000 2.503 179 D HA 0.072 4.712 4.640 0.000 0.000 0.218 179 D C -0.781 175.576 176.300 0.094 0.000 1.183 179 D CA -0.065 53.976 54.000 0.068 0.000 0.827 179 D CB 0.385 41.217 40.800 0.053 0.000 1.034 179 D HN 0.216 nan 8.370 nan 0.000 0.510 180 Y N 3.285 123.595 120.300 0.017 0.000 2.319 180 Y HA 0.233 4.784 4.550 0.000 0.000 0.328 180 Y C -0.011 175.901 175.900 0.020 0.000 1.133 180 Y CA -0.586 57.526 58.100 0.020 0.000 1.265 180 Y CB 0.636 39.112 38.460 0.027 0.000 1.218 180 Y HN -0.230 nan 8.280 nan 0.000 0.508 181 K N 3.545 123.454 120.400 -0.818 0.000 2.507 181 K HA 0.344 4.664 4.320 0.000 0.000 0.251 181 K C -0.471 175.675 176.600 -0.756 0.000 0.943 181 K CA -0.818 55.125 56.287 -0.574 0.000 0.794 181 K CB 1.857 34.200 32.500 -0.263 0.000 1.188 181 K HN 0.431 nan 8.250 nan 0.000 0.428 182 D N 2.028 122.157 120.400 -0.452 0.000 2.220 182 D HA -0.242 4.398 4.640 0.000 0.000 0.198 182 D C 0.466 176.676 176.300 -0.149 0.000 1.001 182 D CA 2.126 55.999 54.000 -0.211 0.000 0.875 182 D CB -0.116 40.662 40.800 -0.038 0.000 0.921 182 D HN 0.850 nan 8.370 nan 0.000 0.454 183 D N -1.136 119.172 120.400 -0.153 0.000 2.460 183 D HA 0.053 4.693 4.640 0.000 0.000 0.229 183 D C 0.499 176.743 176.300 -0.093 0.000 1.170 183 D CA -0.234 53.714 54.000 -0.086 0.000 0.827 183 D CB -0.386 40.380 40.800 -0.057 0.000 0.973 183 D HN 0.098 nan 8.370 nan 0.000 0.496 184 M N 0.361 119.874 119.600 -0.146 0.000 2.240 184 M HA 0.092 4.572 4.480 0.000 0.000 0.317 184 M C 0.651 176.930 176.300 -0.035 0.000 1.087 184 M CA 0.160 55.401 55.300 -0.099 0.000 1.176 184 M CB 0.788 33.320 32.600 -0.113 0.000 1.439 184 M HN -0.075 nan 8.290 nan 0.000 0.452 185 K N 1.110 121.501 120.400 -0.016 0.000 2.208 185 K HA 0.291 4.611 4.320 0.000 0.000 0.247 185 K C 0.440 177.045 176.600 0.008 0.000 0.953 185 K CA -0.405 55.879 56.287 -0.004 0.000 0.837 185 K CB 1.751 34.252 32.500 0.002 0.000 1.131 185 K HN 0.544 nan 8.250 nan 0.000 0.431 186 V N 2.930 122.843 119.914 -0.001 0.000 2.236 186 V HA -0.360 3.760 4.120 0.000 0.000 0.255 186 V C 1.347 177.474 176.094 0.054 0.000 1.068 186 V CA 2.669 64.976 62.300 0.012 0.000 1.044 186 V CB -0.517 31.312 31.823 0.009 0.000 0.653 186 V HN 0.804 nan 8.190 nan 0.000 0.448 187 D N -0.496 119.939 120.400 0.058 0.000 2.182 187 D HA -0.164 4.476 4.640 0.000 0.000 0.201 187 D C 1.828 178.163 176.300 0.059 0.000 0.986 187 D CA 1.318 55.360 54.000 0.070 0.000 0.847 187 D CB -0.287 40.545 40.800 0.054 0.000 0.942 187 D HN 0.496 nan 8.370 nan 0.000 0.467 188 D N 0.023 120.448 120.400 0.042 0.000 2.097 188 D HA -0.066 4.574 4.640 0.000 0.000 0.197 188 D C 2.121 178.457 176.300 0.059 0.000 0.984 188 D CA 1.297 55.319 54.000 0.036 0.000 0.826 188 D CB -0.479 40.329 40.800 0.013 0.000 0.973 188 D HN 0.179 nan 8.370 nan 0.000 0.460 189 A N 0.908 123.771 122.820 0.072 0.000 1.902 189 A HA -0.150 4.170 4.320 0.000 0.000 0.217 189 A C 2.384 180.034 177.584 0.109 0.000 1.181 189 A CA 0.920 53.015 52.037 0.096 0.000 0.623 189 A CB -0.796 18.256 19.000 0.086 0.000 0.818 189 A HN 0.205 nan 8.150 nan 0.000 0.443 190 I N -0.781 119.869 120.570 0.132 0.000 2.264 190 I HA -0.284 3.886 4.170 0.000 0.000 0.248 190 I C 2.598 178.808 176.117 0.155 0.000 1.111 190 I CA 1.972 63.407 61.300 0.225 0.000 1.382 190 I CB -0.312 37.815 38.000 0.211 0.000 1.060 190 I HN 0.543 nan 8.210 nan 0.000 0.418 191 E N 1.029 121.280 120.200 0.085 0.000 2.072 191 E HA -0.184 4.166 4.350 0.000 0.000 0.190 191 E C 2.406 179.040 176.600 0.057 0.000 0.982 191 E CA 0.587 57.016 56.400 0.049 0.000 0.803 191 E CB 0.084 29.804 29.700 0.032 0.000 0.755 191 E HN 0.416 nan 8.360 nan 0.000 0.453 192 L N 0.428 121.693 121.223 0.069 0.000 2.079 192 L HA -0.186 4.154 4.340 0.000 0.000 0.210 192 L C 2.389 179.299 176.870 0.067 0.000 1.081 192 L CA 1.367 56.248 54.840 0.068 0.000 0.752 192 L CB -0.383 41.731 42.059 0.092 0.000 0.896 192 L HN 0.220 nan 8.230 nan 0.000 0.433 193 A N 0.207 123.080 122.820 0.088 0.000 1.845 193 A HA -0.226 4.095 4.320 0.000 0.000 0.215 193 A C 2.113 179.754 177.584 0.096 0.000 1.195 193 A CA 1.686 53.776 52.037 0.089 0.000 0.616 193 A CB -0.862 18.215 19.000 0.128 0.000 0.832 193 A HN 0.463 nan 8.150 nan 0.000 0.443 194 L N -0.706 120.585 121.223 0.113 0.000 2.131 194 L HA -0.202 4.138 4.340 0.000 0.000 0.210 194 L C 2.546 179.435 176.870 0.031 0.000 1.092 194 L CA 1.292 56.168 54.840 0.059 0.000 0.759 194 L CB -0.481 41.572 42.059 -0.010 0.000 0.903 194 L HN 0.293 nan 8.230 nan 0.000 0.435 195 K N -0.315 120.103 120.400 0.029 0.000 2.057 195 K HA -0.078 4.242 4.320 0.000 0.000 0.206 195 K C 2.123 178.733 176.600 0.018 0.000 1.050 195 K CA 1.664 57.963 56.287 0.020 0.000 0.935 195 K CB -0.715 31.798 32.500 0.022 0.000 0.715 195 K HN 0.301 nan 8.250 nan 0.000 0.439 196 T N 2.830 117.397 114.554 0.021 0.000 2.652 196 T HA -0.104 4.246 4.350 0.000 0.000 0.267 196 T C 2.149 176.852 174.700 0.005 0.000 1.039 196 T CA 1.126 63.232 62.100 0.010 0.000 1.153 196 T CB -0.368 68.503 68.868 0.005 0.000 0.863 196 T HN 0.080 nan 8.240 nan 0.000 0.428 197 L N 0.830 122.060 121.223 0.012 0.000 2.013 197 L HA -0.173 4.167 4.340 0.000 0.000 0.212 197 L C 2.930 179.804 176.870 0.007 0.000 1.073 197 L CA 1.268 56.113 54.840 0.009 0.000 0.753 197 L CB -0.710 41.363 42.059 0.023 0.000 0.890 197 L HN 0.277 nan 8.230 nan 0.000 0.432 198 S N -0.385 115.321 115.700 0.010 0.000 2.374 198 S HA -0.225 4.245 4.470 0.000 0.000 0.227 198 S C 1.903 176.506 174.600 0.005 0.000 1.037 198 S CA 1.597 59.802 58.200 0.007 0.000 1.024 198 S CB -0.054 63.151 63.200 0.008 0.000 0.861 198 S HN 0.359 nan 8.310 nan 0.000 0.456 199 K N 0.531 120.934 120.400 0.004 0.000 2.365 199 K HA 0.042 4.362 4.320 0.000 0.000 0.197 199 K C 1.098 177.698 176.600 -0.001 0.000 1.042 199 K CA 0.810 57.098 56.287 0.002 0.000 0.987 199 K CB 0.134 32.636 32.500 0.003 0.000 0.779 199 K HN 0.567 nan 8.250 nan 0.000 0.484 203 D N 1.006 121.406 120.400 0.000 0.000 2.355 203 D HA 0.058 4.698 4.640 0.000 0.000 0.218 203 D C 1.511 177.812 176.300 0.001 0.000 1.004 203 D CA 0.686 54.687 54.000 0.002 0.000 0.880 203 D CB 0.525 41.328 40.800 0.006 0.000 0.911 203 D HN 0.347 nan 8.370 nan 0.000 0.528 204 S N 0.329 116.029 115.700 -0.000 0.000 2.306 204 S HA 0.119 4.589 4.470 0.000 0.000 0.173 204 S C 0.581 175.181 174.600 0.000 0.000 1.105 204 S CA -0.024 58.175 58.200 -0.001 0.000 1.383 204 S CB 0.425 63.623 63.200 -0.004 0.000 0.808 204 S HN 0.092 nan 8.310 nan 0.000 0.424 205 L N 2.726 123.958 121.223 0.014 0.000 2.492 205 L HA 0.406 4.746 4.340 0.000 0.000 0.258 205 L C -0.514 176.376 176.870 0.032 0.000 1.028 205 L CA -0.074 54.775 54.840 0.015 0.000 0.900 205 L CB 0.736 42.803 42.059 0.012 0.000 1.191 205 L HN 0.474 nan 8.230 nan 0.000 0.459 206 T N -0.776 113.801 114.554 0.038 0.000 2.934 206 T HA 0.270 4.620 4.350 0.000 0.000 0.283 206 T C 1.227 175.981 174.700 0.090 0.000 1.005 206 T CA 0.018 62.176 62.100 0.098 0.000 1.041 206 T CB 0.775 69.701 68.868 0.096 0.000 1.042 206 T HN 0.461 nan 8.240 nan 0.000 0.505 207 Y N 1.221 121.513 120.300 -0.013 0.000 2.207 207 Y HA -0.132 4.419 4.550 0.000 0.000 0.287 207 Y C 1.807 177.709 175.900 0.003 0.000 1.156 207 Y CA 1.497 59.591 58.100 -0.010 0.000 1.182 207 Y CB -1.314 37.141 38.460 -0.008 0.000 0.979 207 Y HN 0.721 nan 8.280 nan 0.000 0.521 208 D N 0.797 120.579 120.400 -1.031 0.000 2.384 208 D HA -0.177 4.463 4.640 0.000 0.000 0.222 208 D C 0.913 177.025 176.300 -0.313 0.000 0.976 208 D CA 0.809 54.336 54.000 -0.788 0.000 0.915 208 D CB -0.359 40.013 40.800 -0.714 0.000 0.896 208 D HN 0.528 nan 8.370 nan 0.000 0.523 209 R N -0.277 120.108 120.500 -0.191 0.000 2.613 209 R HA 0.430 4.770 4.340 0.000 0.000 0.361 209 R C -0.274 175.997 176.300 -0.047 0.000 1.072 209 R CA -0.190 55.853 56.100 -0.095 0.000 1.089 209 R CB 0.820 31.081 30.300 -0.064 0.000 1.343 209 R HN 0.088 nan 8.270 nan 0.000 0.571 210 L N -0.033 121.167 121.223 -0.038 0.000 2.376 210 L HA 0.483 4.823 4.340 0.000 0.000 0.258 210 L C -0.636 176.258 176.870 0.040 0.000 1.013 210 L CA -0.860 53.991 54.840 0.019 0.000 0.822 210 L CB 2.775 44.865 42.059 0.052 0.000 1.388 210 L HN -0.013 nan 8.230 nan 0.000 0.413 211 E N 1.103 121.341 120.200 0.063 0.000 2.272 211 E HA 0.542 4.892 4.350 0.000 0.000 0.269 211 E C -1.791 174.873 176.600 0.106 0.000 0.877 211 E CA -0.557 55.880 56.400 0.061 0.000 0.755 211 E CB 3.179 32.873 29.700 -0.009 0.000 1.192 211 E HN 0.211 nan 8.360 nan 0.000 0.422 212 F N 1.235 121.112 119.950 -0.122 0.000 2.588 212 F HA 0.738 5.265 4.527 0.000 0.000 0.314 212 F C -1.119 174.527 175.800 -0.257 0.000 1.069 212 F CA -0.403 57.414 58.000 -0.306 0.000 0.931 212 F CB 2.029 40.663 39.000 -0.610 0.000 1.260 212 F HN 0.559 nan 8.300 nan 0.000 0.465 213 A N 1.616 124.087 122.820 -0.582 0.000 2.589 213 A HA 0.734 5.054 4.320 0.000 0.000 0.296 213 A C -1.194 176.252 177.584 -0.230 0.000 1.062 213 A CA -0.270 51.657 52.037 -0.184 0.000 0.686 213 A CB 1.502 20.431 19.000 -0.118 0.000 1.282 213 A HN 0.901 nan 8.150 nan 0.000 0.404 214 T N -1.162 113.435 114.554 0.072 0.000 2.903 214 T HA 0.755 5.105 4.350 0.000 0.000 0.299 214 T C -0.885 173.848 174.700 0.055 0.000 1.093 214 T CA -0.472 61.669 62.100 0.069 0.000 1.002 214 T CB 1.211 70.232 68.868 0.255 0.000 1.127 214 T HN 0.629 nan 8.240 nan 0.000 0.488 215 I N 2.459 123.060 120.570 0.052 0.000 2.495 215 I HA 0.434 4.604 4.170 0.000 0.000 0.277 215 I C 0.484 176.686 176.117 0.141 0.000 1.045 215 I CA -0.723 60.644 61.300 0.111 0.000 1.135 215 I CB 1.053 39.168 38.000 0.191 0.000 1.241 215 I HN 0.529 nan 8.210 nan 0.000 0.469 216 R N 2.740 123.330 120.500 0.149 0.000 3.378 216 R HA 0.784 5.124 4.340 0.000 0.000 0.224 216 R C 0.661 177.068 176.300 0.178 0.000 1.689 216 R CA -0.377 55.806 56.100 0.139 0.000 0.985 216 R CB 0.820 31.189 30.300 0.116 0.000 1.957 216 R HN 0.527 nan 8.270 nan 0.000 0.541 217 A N -0.067 122.761 122.820 0.014 0.000 1.964 217 A HA 0.065 4.385 4.320 0.000 0.000 0.198 217 A C 1.147 178.730 177.584 -0.002 0.000 1.599 217 A CA 0.192 52.235 52.037 0.010 0.000 0.968 217 A CB -0.323 18.684 19.000 0.013 0.000 1.029 217 A HN 0.727 nan 8.150 nan 0.000 0.508 218 N N 0.458 119.151 118.700 -0.011 0.000 2.523 218 N HA 0.027 4.767 4.740 0.000 0.000 0.208 218 N C 0.569 176.062 175.510 -0.027 0.000 1.313 218 N CA 0.732 53.770 53.050 -0.019 0.000 0.853 218 N CB -0.137 38.335 38.487 -0.025 0.000 1.090 218 N HN 0.573 nan 8.380 nan 0.000 0.463 219 E N -0.497 119.693 120.200 -0.016 0.000 3.303 219 E HA -0.356 3.994 4.350 0.000 0.000 0.309 219 E C -1.113 175.470 176.600 -0.029 0.000 1.470 219 E CA 1.618 58.008 56.400 -0.017 0.000 1.869 219 E CB -0.577 29.131 29.700 0.014 0.000 1.914 219 E HN 0.358 nan 8.360 nan 0.000 0.498 220 Y N 0.203 120.515 120.300 0.020 0.000 2.452 220 Y HA 0.264 4.814 4.550 0.000 0.000 0.323 220 Y C -1.473 174.470 175.900 0.071 0.000 1.244 220 Y CA -0.700 57.424 58.100 0.040 0.000 1.158 220 Y CB 0.906 39.382 38.460 0.027 0.000 1.332 220 Y HN 0.387 nan 8.280 nan 0.000 0.456 221 Q N 5.468 124.998 119.800 -0.450 0.000 2.241 221 Q HA 0.413 4.753 4.340 0.000 0.000 0.254 221 Q C -1.321 174.199 176.000 -0.799 0.000 0.917 221 Q CA -0.944 54.616 55.803 -0.405 0.000 0.919 221 Q CB 2.125 30.753 28.738 -0.183 0.000 1.237 221 Q HN 0.496 nan 8.270 nan 0.000 0.434 222 K N 3.319 123.480 120.400 -0.398 0.000 2.668 222 K HA 0.318 4.638 4.320 0.000 0.000 0.246 222 K C -1.531 175.133 176.600 0.107 0.000 0.976 222 K CA -0.612 55.521 56.287 -0.256 0.000 0.902 222 K CB 0.786 33.187 32.500 -0.165 0.000 1.172 222 K HN 0.457 nan 8.250 nan 0.000 0.452 223 I N 5.741 126.360 120.570 0.082 0.000 2.287 223 I HA 0.225 4.395 4.170 0.000 0.000 0.290 223 I C -0.070 176.224 176.117 0.295 0.000 1.069 223 I CA -0.143 61.267 61.300 0.183 0.000 1.237 223 I CB -0.030 38.004 38.000 0.055 0.000 1.418 223 I HN 0.464 nan 8.210 nan 0.000 0.481 224 F N 5.041 125.041 119.950 0.082 0.000 2.646 224 F HA -0.010 4.517 4.527 0.000 0.000 0.363 224 F C 1.234 177.080 175.800 0.076 0.000 1.143 224 F CA 0.089 58.151 58.000 0.104 0.000 1.356 224 F CB 0.360 39.463 39.000 0.171 0.000 1.055 224 F HN 0.372 nan 8.300 nan 0.000 0.606 225 K N 3.606 124.129 120.400 0.205 0.000 2.132 225 K HA 0.220 4.540 4.320 0.000 0.000 0.241 225 K C -1.793 174.910 176.600 0.171 0.000 1.000 225 K CA -1.568 54.803 56.287 0.139 0.000 0.911 225 K CB 0.700 33.245 32.500 0.075 0.000 1.093 225 K HN 0.163 nan 8.250 nan 0.000 0.460 226 P HA -0.274 nan 4.420 nan 0.000 0.217 226 P C 1.219 178.659 177.300 0.234 0.000 1.158 226 P CA 1.501 64.751 63.100 0.251 0.000 0.887 226 P CB 0.270 32.113 31.700 0.239 0.000 0.792 227 Q N 0.081 119.946 119.800 0.107 0.000 2.079 227 Q HA -0.175 4.165 4.340 0.000 0.000 0.200 227 Q C 1.965 177.975 176.000 0.017 0.000 0.974 227 Q CA 1.707 57.514 55.803 0.006 0.000 0.840 227 Q CB -0.783 27.948 28.738 -0.011 0.000 0.898 227 Q HN 0.317 nan 8.270 nan 0.000 0.430 228 E N -0.295 119.942 120.200 0.062 0.000 2.160 228 E HA -0.175 4.175 4.350 0.000 0.000 0.195 228 E C 1.918 178.627 176.600 0.181 0.000 0.991 228 E CA 1.293 57.738 56.400 0.075 0.000 0.810 228 E CB -0.169 29.536 29.700 0.008 0.000 0.742 228 E HN 0.457 nan 8.360 nan 0.000 0.466 229 I N 0.951 121.643 120.570 0.203 0.000 2.406 229 I HA -0.196 3.975 4.170 0.000 0.000 0.249 229 I C 2.566 178.711 176.117 0.046 0.000 1.122 229 I CA 0.801 62.173 61.300 0.120 0.000 1.431 229 I CB -0.126 37.968 38.000 0.157 0.000 1.087 229 I HN -0.010 nan 8.210 nan 0.000 0.424 230 K N 0.972 121.385 120.400 0.022 0.000 2.097 230 K HA -0.206 4.114 4.320 0.000 0.000 0.206 230 K C 1.520 178.057 176.600 -0.106 0.000 1.049 230 K CA 1.686 57.885 56.287 -0.146 0.000 0.933 230 K CB 0.064 32.274 32.500 -0.483 0.000 0.717 230 K HN 0.222 nan 8.250 nan 0.000 0.442 231 D N 0.841 121.202 120.400 -0.065 0.000 2.075 231 D HA -0.176 4.464 4.640 0.000 0.000 0.196 231 D C 1.817 178.094 176.300 -0.039 0.000 0.985 231 D CA 0.980 54.950 54.000 -0.049 0.000 0.834 231 D CB -0.405 40.378 40.800 -0.029 0.000 0.987 231 D HN 0.166 nan 8.370 nan 0.000 0.452 232 I N 0.506 121.062 120.570 -0.024 0.000 2.300 232 I HA -0.250 3.921 4.170 0.000 0.000 0.252 232 I C 1.946 178.009 176.117 -0.091 0.000 1.119 232 I CA 0.897 62.165 61.300 -0.053 0.000 1.384 232 I CB -0.051 37.893 38.000 -0.093 0.000 1.062 232 I HN -0.062 nan 8.210 nan 0.000 0.426 233 L N -0.619 120.551 121.223 -0.089 0.000 2.093 233 L HA -0.108 4.232 4.340 0.000 0.000 0.208 233 L C 2.392 179.234 176.870 -0.047 0.000 1.085 233 L CA 1.510 56.307 54.840 -0.071 0.000 0.755 233 L CB -0.561 41.476 42.059 -0.037 0.000 0.904 233 L HN 0.125 nan 8.230 nan 0.000 0.435 234 V N -0.645 119.242 119.914 -0.045 0.000 2.453 234 V HA -0.195 3.925 4.120 0.000 0.000 0.247 234 V C 2.542 178.618 176.094 -0.029 0.000 1.048 234 V CA 1.156 63.434 62.300 -0.036 0.000 1.049 234 V CB -0.651 31.147 31.823 -0.043 0.000 0.672 234 V HN 0.363 nan 8.190 nan 0.000 0.457 235 K N 1.071 121.453 120.400 -0.030 0.000 1.985 235 K HA -0.146 4.174 4.320 0.000 0.000 0.210 235 K C 2.241 178.830 176.600 -0.019 0.000 1.047 235 K CA 2.085 58.359 56.287 -0.021 0.000 0.932 235 K CB -1.739 30.751 32.500 -0.017 0.000 0.716 235 K HN 0.656 nan 8.250 nan 0.000 0.439 236 T N -1.429 113.110 114.554 -0.026 0.000 3.052 236 T HA 0.003 4.353 4.350 0.000 0.000 0.270 236 T C 1.171 175.862 174.700 -0.014 0.000 1.147 236 T CA 1.052 63.141 62.100 -0.020 0.000 1.089 236 T CB -0.604 68.245 68.868 -0.031 0.000 0.875 236 T HN 0.478 nan 8.240 nan 0.000 0.541 237 G N 0.812 109.603 108.800 -0.016 0.000 2.255 237 G HA2 -0.150 3.810 3.960 0.000 0.000 0.239 237 G HA3 -0.150 3.810 3.960 0.000 0.000 0.239 237 G C 0.314 175.208 174.900 -0.010 0.000 1.083 237 G CA 0.050 45.143 45.100 -0.011 0.000 0.826 237 G HN 0.609 nan 8.290 nan 0.000 0.493 238 I N -0.186 120.377 120.570 -0.013 0.000 4.338 238 I HA 0.079 4.249 4.170 0.000 0.000 0.329 238 I C 1.388 177.501 176.117 -0.006 0.000 1.378 238 I CA 0.242 61.537 61.300 -0.008 0.000 1.170 238 I CB 0.084 38.078 38.000 -0.010 0.000 1.206 238 I HN 0.274 nan 8.210 nan 0.000 0.432 239 T N 0.000 114.547 114.554 -0.012 0.000 3.816 239 T HA 0.000 4.350 4.350 0.000 0.000 0.228 239 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 239 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 239 T HN 0.000 nan 8.240 nan 0.000 0.658