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 3dfs_1_A DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AASESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAKWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVEPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLKP NMVTPGHACT QKYSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGVTFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTPSXXXXX DATA SEQUENCE XXXXXXXXSN HAY 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.136 177.300 -0.273 0.000 1.155 1 P CA 0.000 63.036 63.100 -0.106 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 2 H N -0.491 118.551 119.070 -0.047 0.000 2.569 2 H HA 0.571 5.128 4.556 0.000 0.000 0.357 2 H C -0.666 174.503 175.328 -0.266 0.000 1.153 2 H CA -0.473 55.483 56.048 -0.153 0.000 1.193 2 H CB 2.460 32.118 29.762 -0.173 0.000 1.602 2 H HN 0.283 nan 8.280 nan 0.000 0.523 3 S N 2.042 117.626 115.700 -0.194 0.000 2.475 3 S HA 0.168 4.638 4.470 -0.000 0.000 0.281 3 S C -0.537 173.811 174.600 -0.420 0.000 1.198 3 S CA -0.507 57.544 58.200 -0.248 0.000 1.063 3 S CB -0.006 63.111 63.200 -0.137 0.000 0.972 3 S HN 0.534 nan 8.310 nan 0.000 0.486 4 H N 4.454 123.460 119.070 -0.107 0.000 2.348 4 H HA 0.282 4.838 4.556 0.001 0.000 0.232 4 H C -2.376 172.883 175.328 -0.115 0.000 1.419 4 H CA -1.678 54.315 56.048 -0.093 0.000 1.416 4 H CB 0.033 29.741 29.762 -0.090 0.000 1.510 4 H HN 0.530 nan 8.280 nan 0.000 0.507 5 P HA -0.143 nan 4.420 nan 0.000 0.247 5 P C 0.903 178.185 177.300 -0.030 0.000 1.103 5 P CA 0.379 63.454 63.100 -0.041 0.000 0.797 5 P CB 0.405 32.083 31.700 -0.036 0.000 0.710 6 A N 4.066 126.863 122.820 -0.038 0.000 1.929 6 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 6 A C 0.795 178.364 177.584 -0.026 0.000 1.176 6 A CA 1.109 53.139 52.037 -0.012 0.000 0.628 6 A CB -0.164 18.854 19.000 0.031 0.000 0.816 6 A HN 0.501 nan 8.150 nan 0.000 0.444 7 L N -0.544 120.642 121.223 -0.061 0.000 2.370 7 L HA 0.420 4.760 4.340 -0.000 0.000 0.266 7 L C 0.284 177.088 176.870 -0.110 0.000 1.002 7 L CA -0.795 53.988 54.840 -0.095 0.000 0.818 7 L CB 2.315 44.275 42.059 -0.164 0.000 1.325 7 L HN 0.237 nan 8.230 nan 0.000 0.418 8 T N -2.371 112.127 114.554 -0.094 0.000 2.847 8 T HA 0.341 4.691 4.350 -0.000 0.000 0.279 8 T C -2.096 172.538 174.700 -0.111 0.000 0.984 8 T CA -1.710 60.341 62.100 -0.082 0.000 0.988 8 T CB 1.492 70.328 68.868 -0.053 0.000 1.040 8 T HN 0.297 nan 8.240 nan 0.000 0.528 9 P HA -0.055 nan 4.420 nan 0.000 0.215 9 P C 1.247 178.502 177.300 -0.074 0.000 1.153 9 P CA 0.996 64.044 63.100 -0.087 0.000 0.853 9 P CB 0.051 31.719 31.700 -0.053 0.000 0.788 10 E N -0.467 119.702 120.200 -0.053 0.000 2.077 10 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 10 E C 2.143 178.721 176.600 -0.036 0.000 0.989 10 E CA 1.240 57.619 56.400 -0.034 0.000 0.800 10 E CB -0.878 28.807 29.700 -0.024 0.000 0.746 10 E HN 0.383 nan 8.360 nan 0.000 0.452 11 Q N 0.370 120.138 119.800 -0.054 0.000 2.084 11 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 11 Q C 2.045 178.005 176.000 -0.066 0.000 0.978 11 Q CA 1.231 57.005 55.803 -0.049 0.000 0.844 11 Q CB -0.110 28.592 28.738 -0.059 0.000 0.898 11 Q HN 0.185 nan 8.270 nan 0.000 0.426 12 K N 0.855 121.151 120.400 -0.172 0.000 2.026 12 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 12 K C 2.091 178.713 176.600 0.037 0.000 1.048 12 K CA 1.083 57.193 56.287 -0.295 0.000 0.929 12 K CB -0.092 32.034 32.500 -0.624 0.000 0.713 12 K HN 0.038 nan 8.250 nan 0.000 0.439 13 K N 1.542 121.949 120.400 0.012 0.000 2.032 13 K HA -0.248 4.072 4.320 -0.000 0.000 0.209 13 K C 2.142 178.784 176.600 0.070 0.000 1.048 13 K CA 1.801 58.120 56.287 0.053 0.000 0.927 13 K CB 0.004 32.512 32.500 0.014 0.000 0.712 13 K HN 0.158 nan 8.250 nan 0.000 0.441 14 E N 0.591 120.821 120.200 0.051 0.000 2.058 14 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 14 E C 2.097 178.752 176.600 0.091 0.000 0.997 14 E CA 1.390 57.824 56.400 0.057 0.000 0.801 14 E CB -0.111 29.613 29.700 0.040 0.000 0.746 14 E HN 0.331 nan 8.360 nan 0.000 0.450 15 L N 0.384 121.684 121.223 0.127 0.000 2.017 15 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 15 L C 2.864 179.841 176.870 0.177 0.000 1.073 15 L CA 1.304 56.242 54.840 0.163 0.000 0.745 15 L CB -0.549 41.650 42.059 0.233 0.000 0.894 15 L HN 0.192 nan 8.230 nan 0.000 0.432 16 S N -0.366 115.484 115.700 0.250 0.000 2.368 16 S HA -0.208 4.262 4.470 -0.000 0.000 0.225 16 S C 1.657 176.404 174.600 0.244 0.000 1.030 16 S CA 1.622 59.968 58.200 0.242 0.000 0.999 16 S CB -0.235 63.116 63.200 0.253 0.000 0.844 16 S HN 0.387 nan 8.310 nan 0.000 0.459 17 D N 1.205 121.683 120.400 0.130 0.000 2.117 17 D HA -0.049 4.591 4.640 -0.000 0.000 0.197 17 D C 1.891 178.246 176.300 0.092 0.000 0.987 17 D CA 1.169 55.216 54.000 0.079 0.000 0.829 17 D CB -0.412 40.411 40.800 0.039 0.000 0.961 17 D HN 0.465 nan 8.370 nan 0.000 0.460 18 I N 1.092 121.710 120.570 0.080 0.000 2.179 18 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 18 I C 2.492 178.609 176.117 0.001 0.000 1.088 18 I CA 1.067 62.396 61.300 0.049 0.000 1.357 18 I CB -0.248 37.793 38.000 0.069 0.000 1.051 18 I HN -0.074 nan 8.210 nan 0.000 0.409 19 A N 0.243 123.068 122.820 0.008 0.000 1.908 19 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 19 A C 2.065 179.564 177.584 -0.143 0.000 1.181 19 A CA 1.999 53.978 52.037 -0.097 0.000 0.627 19 A CB -1.064 17.875 19.000 -0.102 0.000 0.818 19 A HN 0.446 nan 8.150 nan 0.000 0.445 20 H N -0.809 118.216 119.070 -0.075 0.000 2.389 20 H HA 0.018 4.574 4.556 -0.000 0.000 0.299 20 H C 2.326 177.605 175.328 -0.082 0.000 1.081 20 H CA 1.563 57.569 56.048 -0.070 0.000 1.345 20 H CB -0.041 29.695 29.762 -0.043 0.000 1.393 20 H HN 0.409 nan 8.280 nan 0.000 0.520 21 R N 0.080 120.603 120.500 0.039 0.000 2.081 21 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 21 R C 2.140 178.387 176.300 -0.088 0.000 1.131 21 R CA 1.485 57.576 56.100 -0.015 0.000 0.960 21 R CB -0.280 30.016 30.300 -0.008 0.000 0.856 21 R HN 0.348 nan 8.270 nan 0.000 0.436 22 I N 0.680 121.154 120.570 -0.161 0.000 2.286 22 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 22 I C 1.801 177.758 176.117 -0.267 0.000 1.115 22 I CA 1.108 62.247 61.300 -0.269 0.000 1.392 22 I CB -0.052 37.670 38.000 -0.463 0.000 1.065 22 I HN 0.044 nan 8.210 nan 0.000 0.418 23 V N -1.509 118.265 119.914 -0.233 0.000 3.177 23 V HA 0.542 4.662 4.120 -0.000 0.000 0.342 23 V C 0.883 176.891 176.094 -0.143 0.000 1.379 23 V CA -0.746 61.420 62.300 -0.224 0.000 1.191 23 V CB -1.046 30.634 31.823 -0.238 0.000 1.167 23 V HN 0.155 nan 8.190 nan 0.000 0.471 24 A N 1.479 124.238 122.820 -0.102 0.000 2.492 24 A HA 0.453 4.773 4.320 -0.000 0.000 0.236 24 A C -1.939 175.616 177.584 -0.048 0.000 1.078 24 A CA -0.688 51.320 52.037 -0.048 0.000 0.773 24 A CB -0.732 18.249 19.000 -0.030 0.000 1.023 24 A HN 0.499 nan 8.150 nan 0.000 0.504 25 P HA 0.128 nan 4.420 nan 0.000 0.257 25 P C 1.030 178.326 177.300 -0.007 0.000 1.162 25 P CA 2.250 65.344 63.100 -0.009 0.000 0.762 25 P CB 0.200 31.900 31.700 0.001 0.000 0.753 26 G N 2.208 111.011 108.800 0.005 0.000 2.179 26 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.260 26 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.260 26 G C 0.062 174.978 174.900 0.027 0.000 0.977 26 G CA -0.046 45.071 45.100 0.028 0.000 0.641 26 G HN 0.535 nan 8.290 nan 0.000 0.533 27 K N 0.180 120.552 120.400 -0.046 0.000 2.118 27 K HA 0.672 4.992 4.320 -0.000 0.000 0.254 27 K C 0.522 176.893 176.600 -0.381 0.000 0.961 27 K CA -0.163 56.050 56.287 -0.124 0.000 0.876 27 K CB 2.006 34.431 32.500 -0.125 0.000 1.077 27 K HN 0.363 nan 8.250 nan 0.000 0.440 28 G N 0.979 109.363 108.800 -0.693 0.000 2.975 28 G HA2 0.639 4.599 3.960 -0.000 0.000 0.291 28 G HA3 0.639 4.599 3.960 -0.000 0.000 0.291 28 G C -1.281 173.071 174.900 -0.914 0.000 1.334 28 G CA -0.789 43.344 45.100 -1.611 0.000 0.843 28 G HN 0.445 nan 8.290 nan 0.000 0.548 29 I N 0.427 120.510 120.570 -0.812 0.000 2.465 29 I HA 0.337 4.507 4.170 -0.000 0.000 0.291 29 I C -0.968 175.204 176.117 0.091 0.000 1.014 29 I CA -0.779 60.393 61.300 -0.214 0.000 1.093 29 I CB 2.161 40.071 38.000 -0.150 0.000 1.267 29 I HN 0.309 nan 8.210 nan 0.000 0.431 30 L N 6.928 128.246 121.223 0.158 0.000 2.260 30 L HA 0.602 4.942 4.340 -0.000 0.000 0.289 30 L C 0.119 177.066 176.870 0.128 0.000 1.057 30 L CA -0.013 54.948 54.840 0.201 0.000 0.811 30 L CB 0.873 43.028 42.059 0.160 0.000 1.184 30 L HN 0.671 nan 8.230 nan 0.000 0.429 31 A N 5.037 127.946 122.820 0.147 0.000 2.478 31 A HA 0.696 5.016 4.320 -0.000 0.000 0.327 31 A C 0.569 178.186 177.584 0.054 0.000 1.431 31 A CA 0.107 52.210 52.037 0.110 0.000 1.014 31 A CB -0.067 19.019 19.000 0.144 0.000 1.143 31 A HN 1.089 nan 8.150 nan 0.000 0.532 32 A N 2.240 125.059 122.820 -0.002 0.000 2.793 32 A HA 0.429 4.749 4.320 -0.000 0.000 0.301 32 A C 1.024 178.598 177.584 -0.016 0.000 1.172 32 A CA 0.375 52.383 52.037 -0.049 0.000 0.973 32 A CB -0.496 18.403 19.000 -0.168 0.000 1.164 32 A HN 1.237 nan 8.150 nan 0.000 0.542 33 S N -0.424 115.293 115.700 0.027 0.000 2.602 33 S HA 0.262 4.732 4.470 -0.000 0.000 0.246 33 S C -0.250 174.391 174.600 0.070 0.000 1.009 33 S CA -0.474 57.780 58.200 0.090 0.000 1.052 33 S CB -0.360 62.891 63.200 0.085 0.000 0.778 33 S HN 0.465 nan 8.310 nan 0.000 0.455 34 E N 2.771 122.959 120.200 -0.020 0.000 2.392 34 E HA 0.326 4.676 4.350 -0.000 0.000 0.264 34 E C 0.598 176.945 176.600 -0.421 0.000 1.024 34 E CA -0.066 56.257 56.400 -0.129 0.000 0.903 34 E CB 0.653 30.310 29.700 -0.071 0.000 0.963 34 E HN 0.548 nan 8.360 nan 0.000 0.432 35 S N 1.292 116.629 115.700 -0.605 0.000 2.661 35 S HA 0.130 4.600 4.470 -0.000 0.000 0.265 35 S C 1.064 175.314 174.600 -0.583 0.000 1.225 35 S CA -0.464 57.043 58.200 -1.155 0.000 0.986 35 S CB 1.082 63.853 63.200 -0.713 0.000 1.008 35 S HN 0.477 nan 8.310 nan 0.000 0.565 36 T N 1.145 115.423 114.554 -0.462 0.000 2.684 36 T HA -0.017 4.333 4.350 -0.000 0.000 0.267 36 T C 1.987 176.612 174.700 -0.126 0.000 1.036 36 T CA 1.836 63.829 62.100 -0.178 0.000 1.148 36 T CB -1.193 67.637 68.868 -0.063 0.000 0.863 36 T HN 0.851 nan 8.240 nan 0.000 0.436 37 G N 0.077 108.802 108.800 -0.126 0.000 2.422 37 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.218 37 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.218 37 G C 1.836 176.684 174.900 -0.087 0.000 1.140 37 G CA 1.088 46.139 45.100 -0.083 0.000 0.775 37 G HN 0.519 nan 8.290 nan 0.000 0.545 38 S N -0.096 115.529 115.700 -0.124 0.000 2.387 38 S HA -0.031 4.439 4.470 -0.000 0.000 0.226 38 S C 2.179 176.734 174.600 -0.076 0.000 1.026 38 S CA 0.824 58.965 58.200 -0.098 0.000 0.972 38 S CB -0.154 62.974 63.200 -0.120 0.000 0.814 38 S HN 0.205 nan 8.310 nan 0.000 0.477 39 I N 1.713 122.231 120.570 -0.087 0.000 2.928 39 I HA 0.228 4.398 4.170 -0.000 0.000 0.266 39 I C 2.081 178.176 176.117 -0.037 0.000 1.234 39 I CA 0.624 61.897 61.300 -0.046 0.000 1.483 39 I CB -0.600 37.383 38.000 -0.027 0.000 1.097 39 I HN 0.286 nan 8.210 nan 0.000 0.455 40 A N 0.582 123.376 122.820 -0.044 0.000 1.869 40 A HA -0.347 3.973 4.320 -0.000 0.000 0.218 40 A C 2.454 180.016 177.584 -0.035 0.000 1.203 40 A CA 2.359 54.375 52.037 -0.035 0.000 0.638 40 A CB -0.851 18.128 19.000 -0.036 0.000 0.831 40 A HN 0.465 nan 8.150 nan 0.000 0.450 41 K N -0.811 119.567 120.400 -0.036 0.000 2.063 41 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 41 K C 2.354 178.931 176.600 -0.039 0.000 1.048 41 K CA 1.691 57.957 56.287 -0.035 0.000 0.928 41 K CB -0.183 32.299 32.500 -0.031 0.000 0.713 41 K HN 0.438 nan 8.250 nan 0.000 0.442 42 R N 0.288 120.765 120.500 -0.039 0.000 2.081 42 R HA -0.062 4.277 4.340 -0.000 0.000 0.235 42 R C 2.366 178.627 176.300 -0.065 0.000 1.131 42 R CA 1.454 57.527 56.100 -0.045 0.000 0.960 42 R CB -0.213 30.064 30.300 -0.039 0.000 0.856 42 R HN 0.231 nan 8.270 nan 0.000 0.436 43 L N 0.068 121.255 121.223 -0.061 0.000 2.141 43 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 43 L C 2.522 179.340 176.870 -0.087 0.000 1.094 43 L CA 0.950 55.745 54.840 -0.075 0.000 0.763 43 L CB -0.305 41.733 42.059 -0.036 0.000 0.908 43 L HN 0.190 nan 8.230 nan 0.000 0.437 44 Q N 0.565 120.326 119.800 -0.064 0.000 2.119 44 Q HA -0.172 4.168 4.340 -0.000 0.000 0.201 44 Q C 2.271 178.231 176.000 -0.067 0.000 0.972 44 Q CA 1.960 57.726 55.803 -0.061 0.000 0.847 44 Q CB -0.215 28.496 28.738 -0.046 0.000 0.903 44 Q HN 0.503 nan 8.270 nan 0.000 0.433 45 S N -0.287 115.375 115.700 -0.064 0.000 2.507 45 S HA -0.091 4.379 4.470 -0.000 0.000 0.235 45 S C 1.386 175.940 174.600 -0.076 0.000 0.988 45 S CA 0.870 59.035 58.200 -0.060 0.000 0.944 45 S CB -0.610 62.561 63.200 -0.048 0.000 0.762 45 S HN 0.606 nan 8.310 nan 0.000 0.526 46 I N -3.494 117.012 120.570 -0.106 0.000 3.833 46 I HA 0.588 4.758 4.170 -0.000 0.000 0.328 46 I C 0.882 176.896 176.117 -0.172 0.000 1.554 46 I CA -0.344 60.870 61.300 -0.144 0.000 1.116 46 I CB -0.206 37.679 38.000 -0.192 0.000 1.182 46 I HN 0.166 nan 8.210 nan 0.000 0.459 47 G N 2.122 110.844 108.800 -0.131 0.000 2.390 47 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.299 47 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.299 47 G C -0.024 174.783 174.900 -0.156 0.000 1.002 47 G CA 0.820 45.846 45.100 -0.123 0.000 0.979 47 G HN 0.516 nan 8.290 nan 0.000 0.513 48 T N -0.150 114.300 114.554 -0.173 0.000 2.792 48 T HA 0.437 4.787 4.350 -0.000 0.000 0.280 48 T C 0.191 174.832 174.700 -0.098 0.000 0.990 48 T CA -0.493 61.492 62.100 -0.191 0.000 0.960 48 T CB 1.896 70.563 68.868 -0.335 0.000 0.939 48 T HN 0.460 nan 8.240 nan 0.000 0.439 49 E N 3.036 123.196 120.200 -0.067 0.000 2.465 49 E HA -0.058 4.292 4.350 -0.000 0.000 0.260 49 E C 0.295 176.900 176.600 0.008 0.000 0.980 49 E CA -0.206 56.179 56.400 -0.026 0.000 0.927 49 E CB 0.381 30.071 29.700 -0.017 0.000 0.934 49 E HN 0.388 nan 8.360 nan 0.000 0.459 50 N N 4.217 122.924 118.700 0.012 0.000 2.819 50 N HA -0.002 4.738 4.740 -0.000 0.000 0.284 50 N C -1.151 174.389 175.510 0.051 0.000 1.196 50 N CA 0.082 53.152 53.050 0.034 0.000 1.114 50 N CB -0.110 38.385 38.487 0.014 0.000 1.437 50 N HN 0.483 nan 8.380 nan 0.000 0.518 51 T N -1.983 112.617 114.554 0.075 0.000 2.945 51 T HA 0.239 4.589 4.350 -0.000 0.000 0.286 51 T C 1.111 175.880 174.700 0.116 0.000 1.025 51 T CA -0.789 61.360 62.100 0.082 0.000 1.039 51 T CB 2.036 70.948 68.868 0.074 0.000 1.068 51 T HN 0.321 nan 8.240 nan 0.000 0.497 52 E N 0.070 120.338 120.200 0.113 0.000 2.118 52 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 52 E C 1.737 178.437 176.600 0.166 0.000 0.992 52 E CA 1.364 57.848 56.400 0.140 0.000 0.804 52 E CB -0.015 29.762 29.700 0.128 0.000 0.741 52 E HN 0.753 nan 8.360 nan 0.000 0.458 53 E N 1.039 121.331 120.200 0.152 0.000 2.051 53 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 53 E C 1.705 178.457 176.600 0.253 0.000 0.991 53 E CA 1.659 58.166 56.400 0.178 0.000 0.799 53 E CB -0.262 29.517 29.700 0.131 0.000 0.748 53 E HN 0.266 nan 8.360 nan 0.000 0.449 54 N N 0.393 119.244 118.700 0.251 0.000 2.166 54 N HA -0.106 4.634 4.740 -0.000 0.000 0.186 54 N C 1.805 177.566 175.510 0.417 0.000 1.019 54 N CA 1.008 54.288 53.050 0.385 0.000 0.856 54 N CB -0.236 38.446 38.487 0.325 0.000 0.993 54 N HN 0.208 nan 8.380 nan 0.000 0.426 55 R N 0.681 121.357 120.500 0.294 0.000 2.092 55 R HA 0.016 4.356 4.340 -0.000 0.000 0.231 55 R C 2.274 178.710 176.300 0.226 0.000 1.119 55 R CA 0.657 56.911 56.100 0.257 0.000 0.970 55 R CB -0.121 30.294 30.300 0.192 0.000 0.864 55 R HN 0.226 nan 8.270 nan 0.000 0.440 56 R N 0.175 120.829 120.500 0.256 0.000 2.066 56 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 56 R C 2.082 178.534 176.300 0.254 0.000 1.131 56 R CA 1.400 57.678 56.100 0.297 0.000 0.955 56 R CB -0.300 30.174 30.300 0.291 0.000 0.851 56 R HN 0.128 nan 8.270 nan 0.000 0.432 57 F N 0.489 120.515 119.950 0.127 0.000 2.134 57 F HA -0.263 4.264 4.527 -0.000 0.000 0.299 57 F C 2.080 177.775 175.800 -0.175 0.000 1.097 57 F CA 1.614 59.640 58.000 0.044 0.000 1.264 57 F CB -0.563 38.512 39.000 0.125 0.000 1.001 57 F HN 0.096 nan 8.300 nan 0.000 0.479 58 Y N 1.100 121.197 120.300 -0.339 0.000 2.145 58 Y HA -0.191 4.359 4.550 -0.000 0.000 0.286 58 Y C 2.475 178.033 175.900 -0.569 0.000 1.145 58 Y CA 1.820 59.467 58.100 -0.755 0.000 1.148 58 Y CB -0.715 37.383 38.460 -0.602 0.000 0.981 58 Y HN -0.112 nan 8.280 nan 0.000 0.507 59 R N 0.541 120.699 120.500 -0.569 0.000 2.081 59 R HA -0.177 4.163 4.340 -0.000 0.000 0.235 59 R C 2.451 178.251 176.300 -0.834 0.000 1.131 59 R CA 1.745 57.403 56.100 -0.737 0.000 0.960 59 R CB -0.942 29.020 30.300 -0.562 0.000 0.856 59 R HN 0.618 nan 8.270 nan 0.000 0.436 60 Q N 0.327 119.738 119.800 -0.649 0.000 2.096 60 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 60 Q C 2.011 177.708 176.000 -0.505 0.000 0.982 60 Q CA 1.675 57.208 55.803 -0.451 0.000 0.850 60 Q CB -0.226 28.464 28.738 -0.079 0.000 0.901 60 Q HN 0.438 nan 8.270 nan 0.000 0.422 61 L N 0.204 121.013 121.223 -0.690 0.000 2.042 61 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 61 L C 2.131 178.707 176.870 -0.490 0.000 1.076 61 L CA 1.289 55.751 54.840 -0.629 0.000 0.749 61 L CB -0.152 41.440 42.059 -0.778 0.000 0.893 61 L HN 0.338 nan 8.230 nan 0.000 0.432 62 L N -0.744 120.081 121.223 -0.663 0.000 2.044 62 L HA -0.193 4.146 4.340 -0.000 0.000 0.205 62 L C 2.505 179.112 176.870 -0.439 0.000 1.075 62 L CA 1.030 55.453 54.840 -0.694 0.000 0.747 62 L CB -0.493 40.986 42.059 -0.967 0.000 0.903 62 L HN 0.289 nan 8.230 nan 0.000 0.435 63 L N -0.327 120.627 121.223 -0.448 0.000 2.191 63 L HA -0.133 4.206 4.340 -0.000 0.000 0.212 63 L C 2.144 178.931 176.870 -0.139 0.000 1.103 63 L CA 1.579 56.247 54.840 -0.286 0.000 0.769 63 L CB -0.855 40.963 42.059 -0.402 0.000 0.908 63 L HN 0.447 nan 8.230 nan 0.000 0.438 64 T N -2.827 111.638 114.554 -0.149 0.000 3.206 64 T HA 0.467 4.817 4.350 -0.000 0.000 0.253 64 T C 0.683 175.360 174.700 -0.037 0.000 1.042 64 T CA -0.098 61.960 62.100 -0.070 0.000 0.931 64 T CB -0.075 68.752 68.868 -0.068 0.000 1.029 64 T HN 0.174 nan 8.240 nan 0.000 0.564 65 A N 2.460 125.280 122.820 0.001 0.000 2.448 65 A HA 0.423 4.743 4.320 -0.000 0.000 0.239 65 A C 0.549 178.149 177.584 0.027 0.000 1.080 65 A CA -0.367 51.701 52.037 0.053 0.000 0.779 65 A CB -0.269 18.851 19.000 0.200 0.000 1.026 65 A HN 0.778 nan 8.150 nan 0.000 0.499 66 D N 0.275 120.683 120.400 0.013 0.000 2.364 66 D HA 0.031 4.671 4.640 -0.000 0.000 0.236 66 D C 0.081 176.379 176.300 -0.004 0.000 1.221 66 D CA 0.065 54.067 54.000 0.003 0.000 0.891 66 D CB 0.358 41.158 40.800 -0.000 0.000 1.190 66 D HN 0.417 nan 8.370 nan 0.000 0.449 67 D N -0.196 120.202 120.400 -0.003 0.000 2.357 67 D HA -0.154 4.486 4.640 -0.000 0.000 0.216 67 D C 1.719 178.011 176.300 -0.014 0.000 0.973 67 D CA 0.697 54.694 54.000 -0.004 0.000 0.912 67 D CB -0.103 40.696 40.800 -0.001 0.000 0.900 67 D HN 0.431 nan 8.370 nan 0.000 0.501 68 R N 0.036 120.522 120.500 -0.024 0.000 2.152 68 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 68 R C 2.266 178.534 176.300 -0.053 0.000 1.117 68 R CA 0.963 57.041 56.100 -0.036 0.000 0.981 68 R CB -0.117 30.156 30.300 -0.045 0.000 0.870 68 R HN 0.268 nan 8.270 nan 0.000 0.451 69 V N -1.335 118.539 119.914 -0.066 0.000 3.041 69 V HA -0.074 4.045 4.120 -0.000 0.000 0.260 69 V C 1.259 177.339 176.094 -0.023 0.000 1.105 69 V CA 1.275 63.526 62.300 -0.083 0.000 1.125 69 V CB -0.428 31.327 31.823 -0.113 0.000 0.730 69 V HN 0.093 nan 8.190 nan 0.000 0.479 70 N N 2.430 121.124 118.700 -0.010 0.000 2.037 70 N HA -0.116 4.624 4.740 -0.000 0.000 0.196 70 N C -0.328 175.183 175.510 0.001 0.000 1.034 70 N CA 2.615 55.666 53.050 0.002 0.000 0.861 70 N CB -1.744 36.744 38.487 0.001 0.000 1.039 70 N HN 0.526 nan 8.380 nan 0.000 0.427 71 P HA 0.147 nan 4.420 nan 0.000 0.241 71 P C 0.392 177.698 177.300 0.010 0.000 1.191 71 P CA 0.706 63.806 63.100 0.000 0.000 0.771 71 P CB 0.053 31.753 31.700 -0.000 0.000 0.929 72 C N -0.590 118.722 119.300 0.019 0.000 2.551 72 C HA 0.238 4.698 4.460 -0.000 0.000 0.277 72 C C 1.169 176.219 174.990 0.101 0.000 1.349 72 C CA -0.082 58.978 59.018 0.069 0.000 1.750 72 C CB -0.351 27.413 27.740 0.039 0.000 2.058 72 C HN 0.089 nan 8.230 nan 0.000 0.518 73 I N 2.020 122.621 120.570 0.051 0.000 2.328 73 I HA 0.282 4.452 4.170 -0.000 0.000 0.287 73 I C 1.275 177.378 176.117 -0.024 0.000 1.012 73 I CA 0.204 61.526 61.300 0.036 0.000 1.195 73 I CB 0.353 38.408 38.000 0.090 0.000 1.350 73 I HN 0.252 nan 8.210 nan 0.000 0.464 74 G N 4.577 113.316 108.800 -0.101 0.000 2.662 74 G HA2 0.353 4.313 3.960 -0.000 0.000 0.212 74 G HA3 0.353 4.313 3.960 -0.000 0.000 0.212 74 G C 0.601 175.441 174.900 -0.100 0.000 1.141 74 G CA 0.275 45.307 45.100 -0.113 0.000 0.797 74 G HN 0.724 nan 8.290 nan 0.000 0.531 75 G N -1.318 107.433 108.800 -0.081 0.000 2.720 75 G HA2 0.478 4.438 3.960 -0.000 0.000 0.295 75 G HA3 0.478 4.438 3.960 -0.000 0.000 0.295 75 G C -2.094 172.901 174.900 0.158 0.000 1.437 75 G CA -0.379 44.748 45.100 0.045 0.000 0.886 75 G HN 0.328 nan 8.290 nan 0.000 0.509 76 V N 1.874 121.945 119.914 0.262 0.000 2.525 76 V HA 0.417 4.537 4.120 -0.000 0.000 0.299 76 V C -0.128 176.014 176.094 0.079 0.000 1.034 76 V CA -0.577 61.803 62.300 0.133 0.000 0.863 76 V CB 1.467 33.299 31.823 0.016 0.000 0.999 76 V HN 0.671 nan 8.190 nan 0.000 0.423 77 I N 5.941 126.549 120.570 0.064 0.000 2.371 77 I HA 0.431 4.601 4.170 -0.000 0.000 0.290 77 I C -0.362 175.696 176.117 -0.098 0.000 1.028 77 I CA -0.125 61.129 61.300 -0.077 0.000 1.345 77 I CB 0.901 38.918 38.000 0.029 0.000 1.407 77 I HN 0.348 nan 8.210 nan 0.000 0.501 78 L N 5.504 126.626 121.223 -0.167 0.000 2.319 78 L HA 0.522 4.862 4.340 -0.000 0.000 0.267 78 L C -0.466 176.373 176.870 -0.052 0.000 1.011 78 L CA -0.793 53.980 54.840 -0.110 0.000 0.818 78 L CB 2.030 43.992 42.059 -0.160 0.000 1.316 78 L HN 0.396 nan 8.230 nan 0.000 0.432 79 F N -0.155 119.737 119.950 -0.097 0.000 2.371 79 F HA 0.221 4.748 4.527 -0.000 0.000 0.329 79 F C 1.486 177.287 175.800 0.002 0.000 1.107 79 F CA -0.001 57.978 58.000 -0.035 0.000 1.137 79 F CB 0.833 39.841 39.000 0.013 0.000 1.214 79 F HN 0.550 nan 8.300 nan 0.000 0.536 80 H N 1.758 120.267 119.070 -0.934 0.000 2.292 80 H HA -0.252 4.304 4.556 -0.000 0.000 0.292 80 H C 2.157 177.422 175.328 -0.105 0.000 1.100 80 H CA 2.638 58.399 56.048 -0.479 0.000 1.238 80 H CB -0.099 29.360 29.762 -0.506 0.000 1.355 80 H HN 0.836 nan 8.280 nan 0.000 0.484 81 E N -0.945 119.323 120.200 0.113 0.000 2.070 81 E HA -0.214 4.135 4.350 -0.000 0.000 0.197 81 E C 1.945 178.693 176.600 0.248 0.000 1.004 81 E CA 2.128 58.725 56.400 0.329 0.000 0.805 81 E CB -0.105 29.878 29.700 0.471 0.000 0.744 81 E HN 0.627 nan 8.360 nan 0.000 0.451 82 T N 1.397 116.085 114.554 0.223 0.000 2.915 82 T HA -0.139 4.210 4.350 -0.000 0.000 0.269 82 T C 1.741 176.515 174.700 0.123 0.000 1.071 82 T CA 0.900 63.129 62.100 0.215 0.000 1.132 82 T CB -0.216 68.729 68.868 0.128 0.000 0.878 82 T HN 0.133 nan 8.240 nan 0.000 0.479 83 L N 0.299 121.446 121.223 -0.127 0.000 2.265 83 L HA -0.013 4.327 4.340 -0.000 0.000 0.215 83 L C 1.060 177.594 176.870 -0.560 0.000 1.117 83 L CA 1.594 56.194 54.840 -0.400 0.000 0.782 83 L CB -0.518 41.126 42.059 -0.692 0.000 0.914 83 L HN 0.276 nan 8.230 nan 0.000 0.441 84 Y N -1.130 119.149 120.300 -0.036 0.000 2.555 84 Y HA 0.337 4.886 4.550 -0.000 0.000 0.259 84 Y C 0.836 176.708 175.900 -0.046 0.000 1.179 84 Y CA -0.635 57.440 58.100 -0.041 0.000 1.230 84 Y CB -0.145 38.285 38.460 -0.049 0.000 1.146 84 Y HN 0.241 nan 8.280 nan 0.000 0.526 85 Q N 0.537 120.355 119.800 0.030 0.000 2.180 85 Q HA 0.482 4.822 4.340 -0.000 0.000 0.241 85 Q C -0.542 175.108 176.000 -0.583 0.000 0.970 85 Q CA -0.774 54.942 55.803 -0.144 0.000 0.919 85 Q CB 1.734 30.483 28.738 0.019 0.000 1.222 85 Q HN 0.135 nan 8.270 nan 0.000 0.482 86 K N -0.104 119.894 120.400 -0.670 0.000 2.395 86 K HA 0.669 4.989 4.320 -0.000 0.000 0.247 86 K C -1.035 175.079 176.600 -0.810 0.000 0.973 86 K CA -0.737 55.114 56.287 -0.727 0.000 0.828 86 K CB 1.897 34.214 32.500 -0.307 0.000 1.272 86 K HN 0.634 nan 8.250 nan 0.000 0.439 87 A N 0.746 123.233 122.820 -0.555 0.000 2.296 87 A HA 0.102 4.422 4.320 -0.000 0.000 0.264 87 A C 0.424 177.962 177.584 -0.076 0.000 1.097 87 A CA -0.207 51.734 52.037 -0.160 0.000 0.811 87 A CB 0.070 19.093 19.000 0.037 0.000 1.072 87 A HN 0.844 nan 8.150 nan 0.000 0.495 88 D N 0.446 120.855 120.400 0.016 0.000 2.190 88 D HA -0.179 4.461 4.640 -0.000 0.000 0.200 88 D C 0.959 177.266 176.300 0.011 0.000 0.992 88 D CA 1.907 55.927 54.000 0.033 0.000 0.854 88 D CB -0.230 40.617 40.800 0.079 0.000 0.936 88 D HN 0.752 nan 8.370 nan 0.000 0.462 89 D N -0.779 119.624 120.400 0.006 0.000 2.363 89 D HA 0.057 4.697 4.640 -0.000 0.000 0.226 89 D C 1.564 177.855 176.300 -0.016 0.000 1.020 89 D CA 0.895 54.895 54.000 0.002 0.000 0.892 89 D CB -0.159 40.646 40.800 0.008 0.000 0.900 89 D HN 0.274 nan 8.370 nan 0.000 0.531 90 G N 0.202 108.978 108.800 -0.040 0.000 2.217 90 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.246 90 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.246 90 G C 0.305 175.162 174.900 -0.072 0.000 0.990 90 G CA -0.114 44.953 45.100 -0.055 0.000 0.627 90 G HN 0.458 nan 8.290 nan 0.000 0.522 91 R N 1.387 121.848 120.500 -0.065 0.000 2.401 91 R HA 0.368 4.708 4.340 -0.000 0.000 0.299 91 R C -2.435 173.796 176.300 -0.115 0.000 1.064 91 R CA -1.445 54.620 56.100 -0.058 0.000 1.000 91 R CB 0.437 30.726 30.300 -0.017 0.000 0.973 91 R HN 0.148 nan 8.270 nan 0.000 0.438 92 P HA -0.070 nan 4.420 nan 0.000 0.265 92 P C 0.192 177.459 177.300 -0.055 0.000 1.193 92 P CA 0.118 63.138 63.100 -0.133 0.000 0.765 92 P CB 0.341 32.001 31.700 -0.067 0.000 0.823 93 F N 4.156 124.065 119.950 -0.067 0.000 2.154 93 F HA -0.131 4.396 4.527 -0.000 0.000 0.301 93 F C -0.475 175.270 175.800 -0.091 0.000 1.087 93 F CA 1.696 59.645 58.000 -0.085 0.000 1.274 93 F CB -2.687 36.252 39.000 -0.102 0.000 1.009 93 F HN 0.440 nan 8.300 nan 0.000 0.485 94 P HA -0.213 nan 4.420 nan 0.000 0.216 94 P C 1.714 179.024 177.300 0.016 0.000 1.150 94 P CA 1.687 64.788 63.100 0.002 0.000 0.837 94 P CB -0.170 31.495 31.700 -0.059 0.000 0.786 95 Q N -0.303 119.508 119.800 0.020 0.000 2.119 95 Q HA -0.116 4.224 4.340 -0.000 0.000 0.201 95 Q C 1.851 177.869 176.000 0.031 0.000 0.972 95 Q CA 1.326 57.139 55.803 0.017 0.000 0.847 95 Q CB -0.384 28.358 28.738 0.007 0.000 0.903 95 Q HN 0.025 nan 8.270 nan 0.000 0.433 96 V N 0.976 120.924 119.914 0.058 0.000 2.295 96 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 96 V C 2.265 178.380 176.094 0.034 0.000 1.049 96 V CA 1.738 64.075 62.300 0.060 0.000 1.024 96 V CB -0.482 31.413 31.823 0.120 0.000 0.648 96 V HN 0.395 nan 8.190 nan 0.000 0.447 97 I N -0.328 120.259 120.570 0.027 0.000 2.127 97 I HA -0.279 3.891 4.170 -0.000 0.000 0.241 97 I C 2.557 178.686 176.117 0.019 0.000 1.075 97 I CA 1.771 63.078 61.300 0.012 0.000 1.334 97 I CB -0.462 37.538 38.000 0.000 0.000 1.040 97 I HN 0.265 nan 8.210 nan 0.000 0.405 98 K N 0.662 121.074 120.400 0.020 0.000 2.147 98 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 98 K C 2.204 178.814 176.600 0.017 0.000 1.049 98 K CA 1.756 58.056 56.287 0.020 0.000 0.936 98 K CB -0.255 32.256 32.500 0.018 0.000 0.722 98 K HN 0.413 nan 8.250 nan 0.000 0.446 99 S N 1.179 116.889 115.700 0.017 0.000 2.447 99 S HA -0.088 4.382 4.470 -0.000 0.000 0.233 99 S C 1.460 176.068 174.600 0.013 0.000 1.006 99 S CA 0.907 59.116 58.200 0.015 0.000 0.957 99 S CB -0.057 63.152 63.200 0.015 0.000 0.773 99 S HN 0.214 nan 8.310 nan 0.000 0.507 100 K N 0.625 121.034 120.400 0.015 0.000 2.410 100 K HA 0.336 4.656 4.320 -0.000 0.000 0.200 100 K C 1.005 177.613 176.600 0.013 0.000 1.023 100 K CA 0.306 56.601 56.287 0.014 0.000 1.149 100 K CB 0.184 32.694 32.500 0.017 0.000 0.859 100 K HN 0.499 nan 8.250 nan 0.000 0.514 101 G N 0.999 109.807 108.800 0.013 0.000 2.141 101 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.242 101 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.242 101 G C 0.258 175.165 174.900 0.012 0.000 0.982 101 G CA -0.166 44.940 45.100 0.010 0.000 0.662 101 G HN 0.473 nan 8.290 nan 0.000 0.527 102 G N -1.176 107.636 108.800 0.020 0.000 2.434 102 G HA2 0.696 4.656 3.960 -0.000 0.000 0.330 102 G HA3 0.696 4.656 3.960 -0.000 0.000 0.330 102 G C -0.194 174.738 174.900 0.054 0.000 1.155 102 G CA -0.157 44.961 45.100 0.030 0.000 0.917 102 G HN 0.864 nan 8.290 nan 0.000 0.493 103 V N 0.806 120.773 119.914 0.088 0.000 2.481 103 V HA 0.287 4.407 4.120 -0.000 0.000 0.286 103 V C 0.238 176.506 176.094 0.290 0.000 1.042 103 V CA -0.620 61.780 62.300 0.167 0.000 0.928 103 V CB 1.568 33.484 31.823 0.156 0.000 0.986 103 V HN 0.475 nan 8.190 nan 0.000 0.462 104 V N 4.090 124.100 119.914 0.159 0.000 2.461 104 V HA 0.661 4.781 4.120 -0.000 0.000 0.275 104 V C 0.803 176.689 176.094 -0.347 0.000 1.047 104 V CA 0.066 62.353 62.300 -0.021 0.000 0.955 104 V CB 1.137 32.910 31.823 -0.083 0.000 0.988 104 V HN 1.008 nan 8.190 nan 0.000 0.471 105 G N 3.641 111.950 108.800 -0.819 0.000 2.511 105 G HA2 0.745 4.705 3.960 -0.000 0.000 0.318 105 G HA3 0.745 4.705 3.960 -0.000 0.000 0.318 105 G C -1.542 172.883 174.900 -0.792 0.000 1.210 105 G CA -0.557 43.524 45.100 -1.698 0.000 0.969 105 G HN 0.592 nan 8.290 nan 0.000 0.484 106 I N -0.366 119.811 120.570 -0.656 0.000 2.569 106 I HA 0.444 4.614 4.170 -0.000 0.000 0.290 106 I C -0.280 175.656 176.117 -0.301 0.000 1.088 106 I CA -1.210 59.794 61.300 -0.494 0.000 1.047 106 I CB 2.112 39.666 38.000 -0.742 0.000 1.237 106 I HN 0.409 nan 8.210 nan 0.000 0.421 107 K N 6.289 126.569 120.400 -0.200 0.000 2.339 107 K HA 0.381 4.700 4.320 -0.000 0.000 0.286 107 K C 0.249 176.811 176.600 -0.063 0.000 1.050 107 K CA 0.026 56.273 56.287 -0.066 0.000 0.956 107 K CB 0.923 33.439 32.500 0.028 0.000 0.990 107 K HN 0.629 nan 8.250 nan 0.000 0.475 108 V N 0.024 119.957 119.914 0.032 0.000 3.556 108 V HA 0.094 4.214 4.120 -0.000 0.000 0.287 108 V C 0.131 176.251 176.094 0.042 0.000 1.422 108 V CA -0.010 62.369 62.300 0.132 0.000 1.038 108 V CB -0.502 31.519 31.823 0.331 0.000 0.850 108 V HN 0.827 nan 8.190 nan 0.000 0.437 109 D N 0.711 120.972 120.400 -0.232 0.000 2.358 109 D HA 0.226 4.866 4.640 -0.000 0.000 0.244 109 D C 0.233 176.291 176.300 -0.403 0.000 1.163 109 D CA -0.371 53.181 54.000 -0.747 0.000 0.945 109 D CB 0.723 40.636 40.800 -1.478 0.000 1.152 109 D HN 0.219 nan 8.370 nan 0.000 0.451 110 K N 0.825 120.976 120.400 -0.415 0.000 2.832 110 K HA 0.413 4.733 4.320 -0.000 0.000 0.211 110 K C 0.241 176.729 176.600 -0.186 0.000 1.112 110 K CA -0.310 55.860 56.287 -0.195 0.000 1.108 110 K CB 0.417 32.854 32.500 -0.105 0.000 0.899 110 K HN 0.746 nan 8.250 nan 0.000 0.464 111 G N 0.843 109.491 108.800 -0.253 0.000 2.795 111 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.664 111 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.664 111 G C -0.173 174.621 174.900 -0.176 0.000 1.381 111 G CA -0.506 44.483 45.100 -0.185 0.000 0.853 111 G HN 0.211 nan 8.290 nan 0.000 0.545 112 V N -1.673 118.171 119.914 -0.117 0.000 2.953 112 V HA 0.858 4.978 4.120 -0.000 0.000 0.304 112 V C 1.021 177.089 176.094 -0.043 0.000 1.073 112 V CA 0.142 62.397 62.300 -0.075 0.000 1.064 112 V CB 1.166 32.959 31.823 -0.049 0.000 1.047 112 V HN 2.249 nan 8.190 nan 0.000 0.478 113 V N -0.390 119.512 119.914 -0.020 0.000 2.925 113 V HA 0.736 4.856 4.120 -0.000 0.000 0.311 113 V C -2.734 173.363 176.094 0.005 0.000 1.104 113 V CA -2.249 60.047 62.300 -0.006 0.000 0.954 113 V CB 1.827 33.651 31.823 0.002 0.000 1.022 113 V HN 0.893 nan 8.190 nan 0.000 0.427 114 P HA 0.295 nan 4.420 nan 0.000 0.271 114 P C -0.734 176.576 177.300 0.016 0.000 1.216 114 P CA -0.063 63.044 63.100 0.011 0.000 0.771 114 P CB 1.138 32.844 31.700 0.009 0.000 0.864 115 L N 2.878 124.112 121.223 0.019 0.000 2.261 115 L HA 0.360 4.700 4.340 -0.000 0.000 0.289 115 L C 1.053 177.935 176.870 0.019 0.000 1.059 115 L CA -0.777 54.076 54.840 0.021 0.000 0.816 115 L CB 0.805 42.878 42.059 0.024 0.000 1.191 115 L HN 0.435 nan 8.230 nan 0.000 0.431 116 A N 2.699 125.529 122.820 0.018 0.000 2.498 116 A HA 0.434 4.753 4.320 -0.000 0.000 0.239 116 A C 1.279 178.872 177.584 0.015 0.000 1.068 116 A CA 0.661 52.708 52.037 0.015 0.000 0.766 116 A CB 0.086 19.095 19.000 0.014 0.000 1.003 116 A HN 1.121 nan 8.150 nan 0.000 0.497 117 G N 0.901 109.710 108.800 0.014 0.000 2.143 117 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.249 117 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.249 117 G C 0.439 175.348 174.900 0.015 0.000 0.981 117 G CA 1.268 46.376 45.100 0.013 0.000 0.665 117 G HN 2.281 nan 8.290 nan 0.000 0.528 118 T N -2.878 111.688 114.554 0.021 0.000 2.926 118 T HA 0.564 4.914 4.350 -0.000 0.000 0.289 118 T C 0.082 174.803 174.700 0.035 0.000 1.054 118 T CA -0.144 61.973 62.100 0.028 0.000 1.015 118 T CB 1.888 70.773 68.868 0.029 0.000 1.167 118 T HN 0.246 nan 8.240 nan 0.000 0.526 119 N N 0.219 118.949 118.700 0.049 0.000 3.124 119 N HA 0.319 5.059 4.740 -0.000 0.000 0.284 119 N C 1.155 176.689 175.510 0.041 0.000 1.209 119 N CA 0.299 53.382 53.050 0.055 0.000 1.149 119 N CB -0.849 37.691 38.487 0.089 0.000 1.434 119 N HN 1.162 nan 8.380 nan 0.000 0.529 120 G N 1.456 110.274 108.800 0.031 0.000 2.198 120 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.260 120 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.260 120 G C -0.208 174.705 174.900 0.022 0.000 1.025 120 G CA 0.129 45.243 45.100 0.024 0.000 0.769 120 G HN 0.612 nan 8.290 nan 0.000 0.507 121 E N -0.095 120.120 120.200 0.024 0.000 2.280 121 E HA 0.664 5.014 4.350 -0.000 0.000 0.264 121 E C 0.710 177.321 176.600 0.020 0.000 1.064 121 E CA 0.109 56.522 56.400 0.022 0.000 0.900 121 E CB 1.112 30.827 29.700 0.026 0.000 1.123 121 E HN 0.459 nan 8.360 nan 0.000 0.418 122 T N -2.149 112.416 114.554 0.019 0.000 2.838 122 T HA 0.561 4.911 4.350 -0.000 0.000 0.292 122 T C -0.274 174.442 174.700 0.027 0.000 1.113 122 T CA -0.780 61.331 62.100 0.018 0.000 1.008 122 T CB 1.955 70.828 68.868 0.008 0.000 1.259 122 T HN 0.395 nan 8.240 nan 0.000 0.520 123 T N -0.696 113.878 114.554 0.033 0.000 2.742 123 T HA 0.721 5.071 4.350 -0.000 0.000 0.282 123 T C -1.133 173.600 174.700 0.055 0.000 1.025 123 T CA -0.430 61.706 62.100 0.060 0.000 1.020 123 T CB 1.689 70.600 68.868 0.070 0.000 1.317 123 T HN 0.869 nan 8.240 nan 0.000 0.538 124 T N 1.895 116.518 114.554 0.116 0.000 2.863 124 T HA 0.576 4.926 4.350 -0.000 0.000 0.285 124 T C -0.780 173.988 174.700 0.114 0.000 1.009 124 T CA -0.719 61.397 62.100 0.028 0.000 0.989 124 T CB 1.594 70.413 68.868 -0.082 0.000 1.004 124 T HN 0.728 nan 8.240 nan 0.000 0.455 125 Q N 0.625 120.388 119.800 -0.062 0.000 2.240 125 Q HA 0.779 5.119 4.340 -0.000 0.000 0.260 125 Q C 0.469 176.393 176.000 -0.127 0.000 1.018 125 Q CA -1.012 54.809 55.803 0.030 0.000 0.898 125 Q CB 1.509 30.255 28.738 0.012 0.000 1.301 125 Q HN 0.863 nan 8.270 nan 0.000 0.469 126 G N -0.240 108.631 108.800 0.118 0.000 2.321 126 G HA2 -0.147 3.812 3.960 -0.000 0.000 0.174 126 G HA3 -0.147 3.812 3.960 -0.000 0.000 0.174 126 G C 0.329 175.471 174.900 0.403 0.000 1.008 126 G CA -0.001 45.172 45.100 0.122 0.000 0.739 126 G HN 0.491 nan 8.290 nan 0.000 0.502 127 L N 0.611 122.083 121.223 0.416 0.000 2.240 127 L HA 0.182 4.522 4.340 -0.000 0.000 0.211 127 L C 0.550 177.525 176.870 0.174 0.000 1.106 127 L CA 0.286 55.299 54.840 0.287 0.000 0.793 127 L CB -0.270 41.901 42.059 0.185 0.000 0.927 127 L HN 0.060 nan 8.230 nan 0.000 0.446 128 D N 1.268 121.750 120.400 0.138 0.000 2.472 128 D HA 0.182 4.822 4.640 -0.000 0.000 0.248 128 D C 1.254 177.601 176.300 0.078 0.000 1.174 128 D CA 1.161 55.214 54.000 0.088 0.000 0.883 128 D CB 0.757 41.596 40.800 0.066 0.000 1.149 128 D HN 0.292 nan 8.370 nan 0.000 0.488 129 G N 2.069 110.905 108.800 0.059 0.000 2.187 129 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.261 129 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.261 129 G C 1.012 175.947 174.900 0.058 0.000 1.000 129 G CA 0.587 45.712 45.100 0.042 0.000 0.718 129 G HN 0.514 nan 8.290 nan 0.000 0.519 130 L N 1.040 122.322 121.223 0.099 0.000 2.083 130 L HA 0.107 4.447 4.340 -0.000 0.000 0.209 130 L C 2.714 179.645 176.870 0.101 0.000 1.083 130 L CA 3.046 57.970 54.840 0.140 0.000 0.752 130 L CB -0.787 41.395 42.059 0.205 0.000 0.899 130 L HN 0.378 nan 8.230 nan 0.000 0.433 131 S N -0.818 114.922 115.700 0.066 0.000 2.368 131 S HA -0.212 4.258 4.470 -0.000 0.000 0.225 131 S C 1.860 176.475 174.600 0.024 0.000 1.030 131 S CA 1.551 59.777 58.200 0.044 0.000 0.999 131 S CB -0.215 63.003 63.200 0.030 0.000 0.844 131 S HN 0.595 nan 8.310 nan 0.000 0.459 132 E N 0.936 121.140 120.200 0.007 0.000 2.110 132 E HA -0.021 4.329 4.350 -0.000 0.000 0.193 132 E C 2.358 178.917 176.600 -0.067 0.000 0.988 132 E CA 0.990 57.377 56.400 -0.023 0.000 0.804 132 E CB -0.176 29.508 29.700 -0.027 0.000 0.745 132 E HN 0.476 nan 8.360 nan 0.000 0.458 133 R N -0.335 120.119 120.500 -0.077 0.000 2.073 133 R HA -0.080 4.260 4.340 -0.000 0.000 0.234 133 R C 2.394 178.567 176.300 -0.211 0.000 1.134 133 R CA 1.442 57.400 56.100 -0.237 0.000 0.952 133 R CB -0.682 29.555 30.300 -0.104 0.000 0.850 133 R HN 0.251 nan 8.270 nan 0.000 0.433 134 C N 0.179 119.515 119.300 0.061 0.000 2.425 134 C HA -0.060 4.400 4.460 -0.000 0.000 0.277 134 C C 2.942 177.989 174.990 0.096 0.000 1.280 134 C CA 0.733 59.854 59.018 0.172 0.000 1.744 134 C CB -0.957 26.869 27.740 0.142 0.000 1.989 134 C HN 0.600 nan 8.230 nan 0.000 0.491 135 A N -0.055 122.783 122.820 0.029 0.000 1.902 135 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 135 A C 2.072 179.662 177.584 0.011 0.000 1.181 135 A CA 2.140 54.189 52.037 0.020 0.000 0.623 135 A CB -0.686 18.316 19.000 0.003 0.000 0.818 135 A HN 0.582 nan 8.150 nan 0.000 0.443 136 Q N -1.273 118.497 119.800 -0.051 0.000 2.046 136 Q HA -0.168 4.172 4.340 -0.000 0.000 0.200 136 Q C 1.748 177.768 176.000 0.033 0.000 0.975 136 Q CA 1.980 57.748 55.803 -0.058 0.000 0.836 136 Q CB -0.551 28.086 28.738 -0.169 0.000 0.896 136 Q HN 0.682 nan 8.270 nan 0.000 0.428 137 Y N 0.314 120.652 120.300 0.063 0.000 2.224 137 Y HA -0.141 4.409 4.550 -0.000 0.000 0.289 137 Y C 2.200 178.095 175.900 -0.008 0.000 1.146 137 Y CA 1.498 59.610 58.100 0.020 0.000 1.182 137 Y CB -0.612 37.849 38.460 0.002 0.000 0.983 137 Y HN 0.130 nan 8.280 nan 0.000 0.524 138 K N 1.116 121.617 120.400 0.169 0.000 2.026 138 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 138 K C 2.131 178.773 176.600 0.069 0.000 1.048 138 K CA 1.847 58.191 56.287 0.095 0.000 0.929 138 K CB -0.317 32.228 32.500 0.076 0.000 0.713 138 K HN 0.183 nan 8.250 nan 0.000 0.439 139 K N -0.006 120.434 120.400 0.067 0.000 2.152 139 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 139 K C 0.253 176.888 176.600 0.059 0.000 1.048 139 K CA 1.847 58.165 56.287 0.053 0.000 0.933 139 K CB -0.047 32.480 32.500 0.045 0.000 0.721 139 K HN 0.187 nan 8.250 nan 0.000 0.447 140 D N -0.879 119.569 120.400 0.081 0.000 2.370 140 D HA 0.115 4.755 4.640 -0.000 0.000 0.230 140 D C 0.730 177.021 176.300 -0.015 0.000 1.143 140 D CA 0.768 54.804 54.000 0.060 0.000 0.834 140 D CB 0.824 41.703 40.800 0.130 0.000 0.944 140 D HN 0.526 nan 8.370 nan 0.000 0.504 141 G N 0.166 108.966 108.800 0.000 0.000 2.218 141 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.216 141 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.216 141 G C 0.531 175.410 174.900 -0.035 0.000 0.994 141 G CA -0.055 45.031 45.100 -0.022 0.000 0.637 141 G HN 0.575 nan 8.290 nan 0.000 0.505 142 A N 0.172 122.965 122.820 -0.045 0.000 2.331 142 A HA 0.657 4.977 4.320 -0.000 0.000 0.283 142 A C 0.672 178.251 177.584 -0.009 0.000 1.142 142 A CA 0.516 52.500 52.037 -0.088 0.000 0.812 142 A CB 0.565 19.464 19.000 -0.169 0.000 1.074 142 A HN 0.104 nan 8.150 nan 0.000 0.497 143 D N 0.138 120.554 120.400 0.027 0.000 2.479 143 D HA 0.217 4.857 4.640 -0.000 0.000 0.216 143 D C -0.368 176.067 176.300 0.225 0.000 1.110 143 D CA 0.840 54.917 54.000 0.128 0.000 0.841 143 D CB 0.429 41.326 40.800 0.162 0.000 1.040 143 D HN 0.538 nan 8.370 nan 0.000 0.505 144 F N -0.019 119.932 119.950 0.002 0.000 2.664 144 F HA 0.812 5.339 4.527 -0.000 0.000 0.317 144 F C -1.388 174.427 175.800 0.025 0.000 1.108 144 F CA -1.577 56.430 58.000 0.011 0.000 0.957 144 F CB 1.168 40.168 39.000 -0.001 0.000 1.365 144 F HN -0.183 nan 8.300 nan 0.000 0.475 145 A N 1.464 124.380 122.820 0.160 0.000 2.532 145 A HA 0.821 5.141 4.320 -0.000 0.000 0.290 145 A C -1.723 176.040 177.584 0.297 0.000 1.143 145 A CA -0.997 51.097 52.037 0.095 0.000 0.728 145 A CB 2.153 21.282 19.000 0.215 0.000 1.317 145 A HN 0.910 nan 8.150 nan 0.000 0.414 146 K N 0.481 121.016 120.400 0.224 0.000 2.422 146 K HA 0.451 4.771 4.320 -0.000 0.000 0.251 146 K C -2.184 174.473 176.600 0.094 0.000 0.933 146 K CA -0.450 55.965 56.287 0.213 0.000 0.798 146 K CB 1.892 34.470 32.500 0.130 0.000 1.238 146 K HN 0.749 nan 8.250 nan 0.000 0.428 147 W N 5.676 126.787 121.300 -0.314 0.000 2.968 147 W HA 0.372 5.032 4.660 0.000 0.000 0.337 147 W C -1.686 174.650 176.519 -0.305 0.000 1.060 147 W CA -0.622 56.391 57.345 -0.553 0.000 1.240 147 W CB 1.342 29.886 29.460 -1.527 0.000 1.370 147 W HN 0.651 nan 8.180 nan 0.000 0.459 148 R N 5.213 125.592 120.500 -0.201 0.000 2.338 148 R HA 0.626 4.966 4.340 -0.000 0.000 0.317 148 R C -1.221 175.043 176.300 -0.060 0.000 0.968 148 R CA -0.027 56.033 56.100 -0.066 0.000 0.849 148 R CB 0.969 31.221 30.300 -0.081 0.000 1.128 148 R HN 0.452 nan 8.270 nan 0.000 0.448 149 C N 3.823 123.168 119.300 0.076 0.000 2.435 149 C HA 0.633 5.093 4.460 -0.000 0.000 0.333 149 C C -0.565 174.445 174.990 0.035 0.000 1.202 149 C CA -0.554 58.513 59.018 0.081 0.000 1.830 149 C CB 1.628 29.449 27.740 0.135 0.000 2.326 149 C HN 0.564 nan 8.230 nan 0.000 0.507 150 V N 4.352 124.278 119.914 0.021 0.000 2.531 150 V HA 0.567 4.687 4.120 -0.000 0.000 0.301 150 V C -0.445 175.658 176.094 0.016 0.000 1.034 150 V CA -0.321 61.987 62.300 0.015 0.000 0.865 150 V CB 1.464 33.289 31.823 0.004 0.000 0.995 150 V HN 0.684 nan 8.190 nan 0.000 0.424 151 L N 3.652 124.883 121.223 0.013 0.000 2.354 151 L HA 0.732 5.072 4.340 -0.000 0.000 0.269 151 L C -0.571 176.300 176.870 0.001 0.000 1.005 151 L CA -0.869 53.975 54.840 0.007 0.000 0.819 151 L CB 2.424 44.484 42.059 0.001 0.000 1.311 151 L HN 0.549 nan 8.230 nan 0.000 0.423 152 K N 1.973 122.372 120.400 -0.003 0.000 2.324 152 K HA 0.594 4.914 4.320 -0.000 0.000 0.253 152 K C -1.217 175.361 176.600 -0.037 0.000 0.932 152 K CA -0.292 55.990 56.287 -0.009 0.000 0.799 152 K CB 1.547 34.053 32.500 0.009 0.000 1.154 152 K HN 0.461 nan 8.250 nan 0.000 0.425 153 I N 3.775 124.294 120.570 -0.085 0.000 2.325 153 I HA 0.479 4.649 4.170 -0.000 0.000 0.291 153 I C 0.501 176.569 176.117 -0.082 0.000 1.019 153 I CA -0.120 61.083 61.300 -0.162 0.000 1.302 153 I CB 1.303 39.009 38.000 -0.491 0.000 1.401 153 I HN 0.817 nan 8.210 nan 0.000 0.485 154 G N 3.898 112.665 108.800 -0.057 0.000 2.749 154 G HA2 0.261 4.221 3.960 -0.000 0.000 0.300 154 G HA3 0.261 4.221 3.960 -0.000 0.000 0.300 154 G C 0.083 174.931 174.900 -0.086 0.000 1.352 154 G CA -0.365 44.707 45.100 -0.046 0.000 0.789 154 G HN 0.555 nan 8.290 nan 0.000 0.509 155 E N -0.543 119.552 120.200 -0.175 0.000 2.086 155 E HA -0.177 4.173 4.350 -0.000 0.000 0.200 155 E C 0.741 177.127 176.600 -0.357 0.000 1.012 155 E CA 1.501 57.695 56.400 -0.344 0.000 0.812 155 E CB -0.045 29.294 29.700 -0.602 0.000 0.743 155 E HN 0.445 nan 8.360 nan 0.000 0.453 156 H N -1.015 118.064 119.070 0.015 0.000 2.567 156 H HA 0.209 4.765 4.556 -0.000 0.000 0.267 156 H C -0.043 175.294 175.328 0.014 0.000 1.148 156 H CA 0.385 56.443 56.048 0.015 0.000 1.031 156 H CB 0.446 30.217 29.762 0.015 0.000 1.691 156 H HN 0.075 nan 8.280 nan 0.000 0.588 157 T N -1.173 113.422 114.554 0.068 0.000 2.906 157 T HA 0.427 4.777 4.350 -0.000 0.000 0.295 157 T C -3.205 171.502 174.700 0.012 0.000 1.061 157 T CA -2.284 59.843 62.100 0.044 0.000 1.000 157 T CB 3.372 72.258 68.868 0.030 0.000 1.103 157 T HN -0.172 nan 8.240 nan 0.000 0.486 158 P HA 0.236 nan 4.420 nan 0.000 0.276 158 P C 0.192 177.512 177.300 0.035 0.000 1.230 158 P CA -0.206 62.905 63.100 0.019 0.000 0.776 158 P CB 0.868 32.571 31.700 0.004 0.000 0.888 159 S N 2.131 117.854 115.700 0.039 0.000 2.624 159 S HA 0.349 4.819 4.470 -0.000 0.000 0.263 159 S C 1.636 176.253 174.600 0.029 0.000 1.287 159 S CA -0.023 58.202 58.200 0.042 0.000 0.990 159 S CB 0.484 63.708 63.200 0.041 0.000 0.950 159 S HN 0.503 nan 8.310 nan 0.000 0.561 160 A N 0.757 123.593 122.820 0.027 0.000 1.908 160 A HA -0.054 4.265 4.320 -0.000 0.000 0.218 160 A C 2.054 179.648 177.584 0.017 0.000 1.181 160 A CA 1.695 53.744 52.037 0.020 0.000 0.627 160 A CB -1.109 17.903 19.000 0.019 0.000 0.818 160 A HN 0.955 nan 8.150 nan 0.000 0.445 161 L N -0.161 121.073 121.223 0.018 0.000 1.994 161 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 161 L C 2.668 179.549 176.870 0.019 0.000 1.071 161 L CA 2.446 57.297 54.840 0.018 0.000 0.745 161 L CB -0.992 41.078 42.059 0.019 0.000 0.892 161 L HN 0.334 nan 8.230 nan 0.000 0.431 162 A N -0.279 122.553 122.820 0.021 0.000 1.908 162 A HA -0.194 4.125 4.320 -0.000 0.000 0.218 162 A C 2.297 179.890 177.584 0.015 0.000 1.181 162 A CA 2.196 54.246 52.037 0.021 0.000 0.627 162 A CB -0.936 18.077 19.000 0.022 0.000 0.818 162 A HN 0.555 nan 8.150 nan 0.000 0.445 163 I N -1.027 119.549 120.570 0.010 0.000 2.179 163 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 163 I C 2.779 178.895 176.117 -0.002 0.000 1.088 163 I CA 1.620 62.920 61.300 0.000 0.000 1.357 163 I CB -0.321 37.677 38.000 -0.004 0.000 1.051 163 I HN 0.397 nan 8.210 nan 0.000 0.409 164 M N 0.889 120.492 119.600 0.004 0.000 2.086 164 M HA -0.234 4.246 4.480 -0.000 0.000 0.261 164 M C 2.235 178.539 176.300 0.006 0.000 1.067 164 M CA 2.119 57.422 55.300 0.005 0.000 1.116 164 M CB -0.697 31.910 32.600 0.011 0.000 1.348 164 M HN 0.160 nan 8.290 nan 0.000 0.407 165 E N 0.797 121.005 120.200 0.014 0.000 2.051 165 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 165 E C 1.649 178.259 176.600 0.017 0.000 0.991 165 E CA 1.932 58.344 56.400 0.020 0.000 0.799 165 E CB -0.568 29.150 29.700 0.030 0.000 0.748 165 E HN 0.553 nan 8.360 nan 0.000 0.449 166 N N 0.063 118.775 118.700 0.019 0.000 2.166 166 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 166 N C 1.651 177.149 175.510 -0.020 0.000 1.019 166 N CA 1.391 54.457 53.050 0.027 0.000 0.856 166 N CB -0.237 38.269 38.487 0.032 0.000 0.993 166 N HN 0.330 nan 8.380 nan 0.000 0.426 167 A N 1.193 123.989 122.820 -0.041 0.000 1.930 167 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 167 A C 2.114 179.625 177.584 -0.122 0.000 1.175 167 A CA 1.501 53.487 52.037 -0.085 0.000 0.627 167 A CB -0.670 18.289 19.000 -0.069 0.000 0.815 167 A HN 0.306 nan 8.150 nan 0.000 0.443 168 N N -0.430 118.220 118.700 -0.083 0.000 2.142 168 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 168 N C 1.523 176.902 175.510 -0.219 0.000 1.023 168 N CA 1.510 54.492 53.050 -0.112 0.000 0.852 168 N CB -0.266 38.222 38.487 0.001 0.000 0.998 168 N HN 0.132 nan 8.380 nan 0.000 0.424 169 V N 0.349 120.179 119.914 -0.139 0.000 2.515 169 V HA -0.071 4.049 4.120 -0.000 0.000 0.250 169 V C 1.992 177.840 176.094 -0.410 0.000 1.058 169 V CA 1.166 63.355 62.300 -0.185 0.000 1.064 169 V CB -0.342 31.490 31.823 0.015 0.000 0.675 169 V HN 0.356 nan 8.190 nan 0.000 0.461 170 L N -0.143 120.880 121.223 -0.333 0.000 2.093 170 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 170 L C 2.706 179.391 176.870 -0.309 0.000 1.085 170 L CA 1.556 56.181 54.840 -0.360 0.000 0.755 170 L CB -0.707 41.235 42.059 -0.195 0.000 0.904 170 L HN 0.418 nan 8.230 nan 0.000 0.435 171 A N -0.436 122.149 122.820 -0.391 0.000 1.898 171 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 171 A C 2.363 179.627 177.584 -0.534 0.000 1.181 171 A CA 1.059 52.801 52.037 -0.492 0.000 0.620 171 A CB -0.328 18.233 19.000 -0.732 0.000 0.819 171 A HN 0.213 nan 8.150 nan 0.000 0.442 172 R N -1.264 118.898 120.500 -0.563 0.000 2.073 172 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 172 R C 2.110 178.253 176.300 -0.262 0.000 1.134 172 R CA 1.838 57.744 56.100 -0.324 0.000 0.952 172 R CB -1.209 28.961 30.300 -0.218 0.000 0.850 172 R HN 0.790 nan 8.270 nan 0.000 0.433 173 Y N 1.082 121.058 120.300 -0.540 0.000 2.128 173 Y HA -0.193 4.357 4.550 -0.000 0.000 0.284 173 Y C 2.171 177.903 175.900 -0.280 0.000 1.154 173 Y CA 1.512 59.285 58.100 -0.544 0.000 1.149 173 Y CB -0.548 37.229 38.460 -1.138 0.000 0.976 173 Y HN 0.046 nan 8.280 nan 0.000 0.505 174 A N -0.349 122.078 122.820 -0.654 0.000 1.902 174 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 174 A C 2.531 179.919 177.584 -0.326 0.000 1.181 174 A CA 1.967 53.642 52.037 -0.603 0.000 0.623 174 A CB -1.482 17.324 19.000 -0.324 0.000 0.818 174 A HN 0.574 nan 8.150 nan 0.000 0.443 175 S N -0.309 115.266 115.700 -0.208 0.000 2.348 175 S HA -0.139 4.331 4.470 -0.000 0.000 0.221 175 S C 1.922 176.476 174.600 -0.076 0.000 1.033 175 S CA 1.521 59.673 58.200 -0.079 0.000 1.010 175 S CB -0.530 62.669 63.200 -0.002 0.000 0.891 175 S HN 0.484 nan 8.310 nan 0.000 0.442 176 I N 0.996 121.509 120.570 -0.096 0.000 2.208 176 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 176 I C 2.613 178.696 176.117 -0.058 0.000 1.097 176 I CA 0.986 62.256 61.300 -0.049 0.000 1.363 176 I CB -0.609 37.381 38.000 -0.017 0.000 1.051 176 I HN 0.427 nan 8.210 nan 0.000 0.413 177 C N 0.407 119.619 119.300 -0.145 0.000 2.413 177 C HA -0.197 4.263 4.460 -0.000 0.000 0.277 177 C C 2.845 177.803 174.990 -0.054 0.000 1.228 177 C CA 0.951 59.900 59.018 -0.116 0.000 1.731 177 C CB -1.142 26.434 27.740 -0.273 0.000 2.042 177 C HN 0.520 nan 8.230 nan 0.000 0.468 178 Q N -0.172 119.590 119.800 -0.064 0.000 2.234 178 Q HA -0.202 4.138 4.340 -0.000 0.000 0.206 178 Q C 2.175 178.179 176.000 0.006 0.000 0.980 178 Q CA 1.025 56.826 55.803 -0.003 0.000 0.869 178 Q CB -0.262 28.490 28.738 0.024 0.000 0.912 178 Q HN 0.683 nan 8.270 nan 0.000 0.436 179 Q N 0.216 120.015 119.800 -0.002 0.000 2.369 179 Q HA -0.044 4.296 4.340 -0.000 0.000 0.206 179 Q C 0.355 176.361 176.000 0.010 0.000 0.963 179 Q CA 0.919 56.724 55.803 0.004 0.000 0.894 179 Q CB 0.112 28.854 28.738 0.006 0.000 0.965 179 Q HN 0.413 nan 8.270 nan 0.000 0.475 180 N N -1.056 117.654 118.700 0.016 0.000 2.234 180 N HA 0.216 4.956 4.740 -0.000 0.000 0.227 180 N C 0.285 175.817 175.510 0.036 0.000 1.151 180 N CA 0.474 53.541 53.050 0.027 0.000 0.865 180 N CB 1.278 39.788 38.487 0.038 0.000 1.066 180 N HN 0.203 nan 8.380 nan 0.000 0.515 181 G N 0.664 109.484 108.800 0.033 0.000 2.160 181 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.251 181 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.251 181 G C -0.280 174.656 174.900 0.060 0.000 1.008 181 G CA -0.113 45.014 45.100 0.044 0.000 0.724 181 G HN 0.221 nan 8.290 nan 0.000 0.514 182 I N 0.833 121.437 120.570 0.057 0.000 2.378 182 I HA 0.345 4.515 4.170 -0.000 0.000 0.291 182 I C 0.758 176.915 176.117 0.066 0.000 0.992 182 I CA -1.145 60.199 61.300 0.074 0.000 1.154 182 I CB 1.615 39.658 38.000 0.072 0.000 1.315 182 I HN -0.139 nan 8.210 nan 0.000 0.448 183 V N 9.449 129.432 119.914 0.115 0.000 2.470 183 V HA 0.177 4.297 4.120 -0.000 0.000 0.276 183 V C -1.891 174.265 176.094 0.104 0.000 1.040 183 V CA -1.083 61.273 62.300 0.095 0.000 1.008 183 V CB 0.955 32.835 31.823 0.094 0.000 0.990 183 V HN 0.566 nan 8.190 nan 0.000 0.477 184 P HA 0.376 nan 4.420 nan 0.000 0.292 184 P C -0.654 176.715 177.300 0.115 0.000 1.287 184 P CA -0.343 62.741 63.100 -0.026 0.000 0.800 184 P CB 1.272 32.715 31.700 -0.429 0.000 0.945 185 I N 3.818 124.558 120.570 0.284 0.000 2.304 185 I HA 0.143 4.313 4.170 -0.000 0.000 0.291 185 I C 0.342 176.615 176.117 0.260 0.000 1.018 185 I CA -0.909 60.512 61.300 0.201 0.000 1.260 185 I CB 1.411 39.536 38.000 0.208 0.000 1.390 185 I HN 0.025 nan 8.210 nan 0.000 0.475 186 V N 6.874 126.873 119.914 0.141 0.000 2.389 186 V HA 0.106 4.226 4.120 -0.000 0.000 0.264 186 V C 0.422 176.544 176.094 0.047 0.000 1.049 186 V CA -0.263 62.102 62.300 0.108 0.000 0.932 186 V CB 0.791 32.595 31.823 -0.030 0.000 1.011 186 V HN 0.711 nan 8.190 nan 0.000 0.475 187 E N 8.524 128.769 120.200 0.076 0.000 2.183 187 E HA 0.353 4.703 4.350 -0.000 0.000 0.250 187 E C -2.571 174.059 176.600 0.050 0.000 0.901 187 E CA -1.945 54.488 56.400 0.055 0.000 0.741 187 E CB 1.737 31.479 29.700 0.070 0.000 1.182 187 E HN 0.454 nan 8.360 nan 0.000 0.425 188 P HA 0.184 nan 4.420 nan 0.000 0.212 188 P C -0.873 176.440 177.300 0.021 0.000 1.860 188 P CA -0.358 62.750 63.100 0.013 0.000 1.135 188 P CB 0.222 31.907 31.700 -0.025 0.000 1.801 189 E N 3.558 123.778 120.200 0.033 0.000 2.257 189 E HA 0.197 4.547 4.350 -0.000 0.000 0.278 189 E C -0.634 175.982 176.600 0.027 0.000 1.049 189 E CA -0.478 55.945 56.400 0.038 0.000 0.876 189 E CB 0.354 30.080 29.700 0.044 0.000 1.035 189 E HN 0.358 nan 8.360 nan 0.000 0.419 190 I N 6.577 127.162 120.570 0.025 0.000 2.297 190 I HA 0.140 4.310 4.170 -0.000 0.000 0.291 190 I C 0.187 176.314 176.117 0.016 0.000 1.033 190 I CA -0.653 60.653 61.300 0.009 0.000 1.253 190 I CB 0.680 38.678 38.000 -0.005 0.000 1.396 190 I HN 0.505 nan 8.210 nan 0.000 0.476 191 L N 8.553 129.787 121.223 0.018 0.000 2.506 191 L HA 0.071 4.411 4.340 -0.000 0.000 0.281 191 L C -1.053 175.839 176.870 0.037 0.000 1.228 191 L CA -0.849 54.011 54.840 0.033 0.000 0.850 191 L CB 0.156 42.241 42.059 0.044 0.000 1.110 191 L HN 0.468 nan 8.230 nan 0.000 0.496 192 P HA 0.031 nan 4.420 nan 0.000 0.255 192 P C -0.380 176.896 177.300 -0.039 0.000 1.248 192 P CA -0.083 62.953 63.100 -0.107 0.000 0.807 192 P CB 0.180 31.604 31.700 -0.460 0.000 1.150 193 D N 1.307 121.768 120.400 0.102 0.000 2.488 193 D HA 0.358 4.998 4.640 -0.000 0.000 0.238 193 D C 1.385 177.799 176.300 0.191 0.000 1.138 193 D CA 1.582 55.674 54.000 0.153 0.000 0.873 193 D CB 0.066 40.941 40.800 0.125 0.000 1.183 193 D HN 0.252 nan 8.370 nan 0.000 0.458 194 G N 1.817 110.691 108.800 0.123 0.000 2.423 194 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.684 194 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.684 194 G C -0.329 174.551 174.900 -0.034 0.000 1.309 194 G CA -0.184 44.990 45.100 0.123 0.000 0.950 194 G HN 0.493 nan 8.290 nan 0.000 0.587 195 D N -0.694 119.706 120.400 -0.001 0.000 2.368 195 D HA 0.059 4.699 4.640 -0.000 0.000 0.218 195 D C 1.009 177.260 176.300 -0.082 0.000 1.112 195 D CA 0.268 54.230 54.000 -0.062 0.000 0.834 195 D CB -0.634 40.163 40.800 -0.005 0.000 0.953 195 D HN 0.851 nan 8.370 nan 0.000 0.505 196 H N 0.420 119.495 119.070 0.010 0.000 2.836 196 H HA 0.238 4.794 4.556 -0.000 0.000 0.368 196 H C -0.065 175.273 175.328 0.017 0.000 1.164 196 H CA -0.030 56.023 56.048 0.008 0.000 1.425 196 H CB 0.475 30.236 29.762 -0.002 0.000 1.414 196 H HN 0.061 nan 8.280 nan 0.000 0.614 197 D N 0.811 121.274 120.400 0.105 0.000 2.529 197 D HA 0.028 4.668 4.640 -0.000 0.000 0.273 197 D C 1.363 177.670 176.300 0.012 0.000 1.197 197 D CA -0.898 53.148 54.000 0.076 0.000 1.070 197 D CB 0.775 41.672 40.800 0.162 0.000 1.134 197 D HN 0.424 nan 8.370 nan 0.000 0.590 198 L N -0.138 120.958 121.223 -0.211 0.000 2.046 198 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 198 L C 2.021 178.837 176.870 -0.091 0.000 1.077 198 L CA 1.886 56.517 54.840 -0.349 0.000 0.747 198 L CB -0.662 40.853 42.059 -0.906 0.000 0.896 198 L HN 0.409 nan 8.230 nan 0.000 0.432 199 K N -0.945 119.438 120.400 -0.028 0.000 2.063 199 K HA -0.239 4.081 4.320 -0.000 0.000 0.208 199 K C 2.278 178.920 176.600 0.071 0.000 1.048 199 K CA 1.576 57.875 56.287 0.020 0.000 0.928 199 K CB -0.224 32.280 32.500 0.008 0.000 0.713 199 K HN 0.151 nan 8.250 nan 0.000 0.442 200 R N 1.167 121.713 120.500 0.076 0.000 2.081 200 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 200 R C 2.331 178.691 176.300 0.101 0.000 1.131 200 R CA 1.609 57.765 56.100 0.093 0.000 0.960 200 R CB -1.035 29.326 30.300 0.102 0.000 0.856 200 R HN 0.333 nan 8.270 nan 0.000 0.436 201 C N 0.224 119.588 119.300 0.106 0.000 2.429 201 C HA -0.044 4.416 4.460 -0.000 0.000 0.277 201 C C 2.652 177.681 174.990 0.066 0.000 1.262 201 C CA 1.260 60.315 59.018 0.061 0.000 1.733 201 C CB -0.893 26.905 27.740 0.097 0.000 2.010 201 C HN 0.675 nan 8.230 nan 0.000 0.483 202 Q N -1.451 118.402 119.800 0.089 0.000 2.084 202 Q HA -0.230 4.110 4.340 -0.000 0.000 0.202 202 Q C 2.066 178.141 176.000 0.124 0.000 0.978 202 Q CA 2.052 57.918 55.803 0.105 0.000 0.844 202 Q CB -0.459 28.358 28.738 0.132 0.000 0.898 202 Q HN 0.861 nan 8.270 nan 0.000 0.426 203 Y N 0.290 120.606 120.300 0.025 0.000 2.114 203 Y HA -0.251 4.298 4.550 -0.000 0.000 0.284 203 Y C 2.056 177.964 175.900 0.013 0.000 1.143 203 Y CA 1.740 59.853 58.100 0.023 0.000 1.135 203 Y CB -0.396 38.073 38.460 0.015 0.000 0.980 203 Y HN -0.068 nan 8.280 nan 0.000 0.499 204 V N -0.597 119.366 119.914 0.081 0.000 2.407 204 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 204 V C 2.262 178.322 176.094 -0.057 0.000 1.055 204 V CA 2.384 64.672 62.300 -0.020 0.000 1.049 204 V CB -1.135 30.688 31.823 0.000 0.000 0.662 204 V HN 0.481 nan 8.190 nan 0.000 0.455 205 T N -0.451 114.091 114.554 -0.019 0.000 2.746 205 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 205 T C 1.827 176.512 174.700 -0.024 0.000 1.039 205 T CA 1.730 63.826 62.100 -0.006 0.000 1.142 205 T CB -0.227 68.658 68.868 0.028 0.000 0.866 205 T HN 0.592 nan 8.240 nan 0.000 0.444 206 E N 0.550 120.722 120.200 -0.047 0.000 2.077 206 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 206 E C 2.417 178.956 176.600 -0.101 0.000 0.989 206 E CA 0.830 57.194 56.400 -0.061 0.000 0.800 206 E CB 0.032 29.688 29.700 -0.074 0.000 0.746 206 E HN 0.213 nan 8.360 nan 0.000 0.452 207 K N 0.440 120.724 120.400 -0.194 0.000 2.057 207 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 207 K C 2.218 178.767 176.600 -0.084 0.000 1.050 207 K CA 0.627 56.809 56.287 -0.176 0.000 0.935 207 K CB -0.624 31.719 32.500 -0.262 0.000 0.715 207 K HN 0.061 nan 8.250 nan 0.000 0.439 208 V N 2.005 121.879 119.914 -0.066 0.000 2.295 208 V HA -0.202 3.917 4.120 -0.000 0.000 0.246 208 V C 2.447 178.525 176.094 -0.026 0.000 1.049 208 V CA 1.452 63.729 62.300 -0.039 0.000 1.024 208 V CB -0.455 31.350 31.823 -0.030 0.000 0.648 208 V HN 0.179 nan 8.190 nan 0.000 0.447 209 L N 0.012 121.235 121.223 0.000 0.000 2.083 209 L HA -0.140 4.199 4.340 -0.000 0.000 0.209 209 L C 2.720 179.662 176.870 0.120 0.000 1.083 209 L CA 1.437 56.313 54.840 0.061 0.000 0.752 209 L CB -0.848 41.273 42.059 0.104 0.000 0.899 209 L HN 0.374 nan 8.230 nan 0.000 0.433 210 A N 0.221 123.080 122.820 0.065 0.000 1.902 210 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 210 A C 2.546 180.161 177.584 0.052 0.000 1.181 210 A CA 1.736 53.816 52.037 0.071 0.000 0.623 210 A CB -0.579 18.432 19.000 0.017 0.000 0.818 210 A HN 0.398 nan 8.150 nan 0.000 0.443 211 A N -0.649 122.175 122.820 0.007 0.000 1.898 211 A HA 0.051 4.371 4.320 -0.000 0.000 0.216 211 A C 2.227 179.785 177.584 -0.043 0.000 1.181 211 A CA 1.617 53.647 52.037 -0.012 0.000 0.620 211 A CB -0.909 18.077 19.000 -0.023 0.000 0.819 211 A HN 0.351 nan 8.150 nan 0.000 0.442 212 V N -1.332 118.526 119.914 -0.094 0.000 2.255 212 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 212 V C 2.389 178.291 176.094 -0.320 0.000 1.051 212 V CA 2.144 64.303 62.300 -0.235 0.000 1.018 212 V CB -1.015 30.596 31.823 -0.353 0.000 0.641 212 V HN 0.668 nan 8.190 nan 0.000 0.445 213 Y N 0.180 120.462 120.300 -0.030 0.000 2.352 213 Y HA -0.144 4.406 4.550 0.000 0.000 0.292 213 Y C 2.388 178.283 175.900 -0.009 0.000 1.136 213 Y CA 1.605 59.691 58.100 -0.023 0.000 1.227 213 Y CB -0.344 38.103 38.460 -0.023 0.000 0.991 213 Y HN 0.173 nan 8.280 nan 0.000 0.545 214 K N 0.762 121.214 120.400 0.088 0.000 2.103 214 K HA -0.049 4.271 4.320 -0.000 0.000 0.204 214 K C 2.121 178.742 176.600 0.035 0.000 1.052 214 K CA 1.326 57.649 56.287 0.059 0.000 0.945 214 K CB -0.566 31.958 32.500 0.040 0.000 0.722 214 K HN 0.144 nan 8.250 nan 0.000 0.443 215 A N 0.755 123.580 122.820 0.008 0.000 1.898 215 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 215 A C 2.194 179.808 177.584 0.049 0.000 1.181 215 A CA 1.445 53.503 52.037 0.035 0.000 0.620 215 A CB -0.652 18.329 19.000 -0.031 0.000 0.819 215 A HN 0.311 nan 8.150 nan 0.000 0.442 216 L N -0.556 120.648 121.223 -0.032 0.000 2.131 216 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 216 L C 2.903 179.802 176.870 0.048 0.000 1.092 216 L CA 1.460 56.289 54.840 -0.018 0.000 0.759 216 L CB -0.472 41.553 42.059 -0.058 0.000 0.903 216 L HN 0.540 nan 8.230 nan 0.000 0.435 217 S N -0.105 115.629 115.700 0.057 0.000 2.355 217 S HA -0.188 4.282 4.470 -0.000 0.000 0.222 217 S C 1.625 176.196 174.600 -0.048 0.000 1.031 217 S CA 1.473 59.702 58.200 0.048 0.000 0.993 217 S CB -0.152 63.085 63.200 0.061 0.000 0.859 217 S HN 0.384 nan 8.310 nan 0.000 0.453 218 D N 0.617 120.975 120.400 -0.069 0.000 2.149 218 D HA -0.089 4.551 4.640 -0.000 0.000 0.198 218 D C 1.434 177.429 176.300 -0.509 0.000 0.990 218 D CA 1.136 55.006 54.000 -0.216 0.000 0.839 218 D CB -0.530 40.191 40.800 -0.131 0.000 0.948 218 D HN 0.611 nan 8.370 nan 0.000 0.460 219 H N -0.098 118.780 119.070 -0.320 0.000 2.533 219 H HA 0.021 4.577 4.556 -0.000 0.000 0.271 219 H C 0.014 175.206 175.328 -0.227 0.000 1.000 219 H CA 0.330 56.200 56.048 -0.297 0.000 1.149 219 H CB 0.119 29.798 29.762 -0.137 0.000 1.375 219 H HN 0.303 nan 8.280 nan 0.000 0.582 220 H N -0.845 118.286 119.070 0.101 0.000 2.826 220 H HA -0.146 4.410 4.556 -0.001 0.000 0.306 220 H C 0.176 175.563 175.328 0.098 0.000 1.235 220 H CA 0.306 56.405 56.048 0.084 0.000 1.150 220 H CB -2.141 27.660 29.762 0.064 0.000 1.409 220 H HN 0.257 nan 8.280 nan 0.000 0.420 221 I N 0.753 121.418 120.570 0.159 0.000 2.529 221 I HA -0.043 4.127 4.170 -0.000 0.000 0.284 221 I C 1.161 177.392 176.117 0.191 0.000 1.082 221 I CA -0.393 60.987 61.300 0.134 0.000 1.406 221 I CB -0.080 37.952 38.000 0.053 0.000 1.405 221 I HN 0.141 nan 8.210 nan 0.000 0.548 222 Y N 6.653 126.981 120.300 0.047 0.000 2.600 222 Y HA 0.225 4.774 4.550 -0.001 0.000 0.351 222 Y C 0.855 176.783 175.900 0.048 0.000 1.042 222 Y CA -0.247 57.882 58.100 0.048 0.000 1.333 222 Y CB 0.396 38.877 38.460 0.036 0.000 1.172 222 Y HN 0.505 nan 8.280 nan 0.000 0.517 223 L N 3.110 124.259 121.223 -0.124 0.000 2.079 223 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 223 L C 1.640 178.317 176.870 -0.321 0.000 1.081 223 L CA 1.573 56.327 54.840 -0.144 0.000 0.752 223 L CB -0.203 41.837 42.059 -0.033 0.000 0.896 223 L HN 0.507 nan 8.230 nan 0.000 0.433 224 E N 0.215 120.030 120.200 -0.640 0.000 2.333 224 E HA -0.118 4.232 4.350 -0.000 0.000 0.198 224 E C 1.664 177.991 176.600 -0.456 0.000 1.007 224 E CA 1.001 57.079 56.400 -0.537 0.000 0.845 224 E CB -0.211 29.152 29.700 -0.562 0.000 0.766 224 E HN 0.438 nan 8.360 nan 0.000 0.507 225 G N 0.522 108.976 108.800 -0.575 0.000 3.702 225 G HA2 0.163 4.123 3.960 -0.000 0.000 0.288 225 G HA3 0.163 4.123 3.960 -0.000 0.000 0.288 225 G C -0.080 174.784 174.900 -0.059 0.000 1.193 225 G CA 0.215 45.248 45.100 -0.113 0.000 0.952 225 G HN 0.210 nan 8.290 nan 0.000 0.544 226 T N -2.408 112.080 114.554 -0.110 0.000 2.841 226 T HA 0.770 5.120 4.350 -0.000 0.000 0.296 226 T C -0.902 173.740 174.700 -0.095 0.000 1.166 226 T CA -0.837 61.221 62.100 -0.071 0.000 1.007 226 T CB 2.257 71.098 68.868 -0.046 0.000 1.253 226 T HN -0.041 nan 8.240 nan 0.000 0.511 227 L N 0.659 121.836 121.223 -0.078 0.000 2.393 227 L HA 0.728 5.068 4.340 -0.000 0.000 0.260 227 L C -1.478 175.340 176.870 -0.087 0.000 1.002 227 L CA -1.331 53.438 54.840 -0.119 0.000 0.818 227 L CB 2.282 44.248 42.059 -0.154 0.000 1.369 227 L HN 0.641 nan 8.230 nan 0.000 0.412 228 L N 2.406 123.545 121.223 -0.141 0.000 2.333 228 L HA 0.449 4.789 4.340 -0.000 0.000 0.280 228 L C -0.534 176.231 176.870 -0.175 0.000 1.004 228 L CA -0.101 54.662 54.840 -0.129 0.000 0.820 228 L CB 1.318 43.294 42.059 -0.139 0.000 1.247 228 L HN 0.507 nan 8.230 nan 0.000 0.416 229 K N 7.413 127.756 120.400 -0.095 0.000 2.484 229 K HA 0.525 4.845 4.320 -0.000 0.000 0.226 229 K C -2.771 173.818 176.600 -0.020 0.000 1.031 229 K CA -1.572 54.675 56.287 -0.067 0.000 1.026 229 K CB 0.984 33.490 32.500 0.010 0.000 1.412 229 K HN 0.421 nan 8.250 nan 0.000 0.492 230 P HA 0.199 nan 4.420 nan 0.000 0.288 230 P C -1.229 176.191 177.300 0.201 0.000 1.297 230 P CA -0.757 62.376 63.100 0.056 0.000 0.864 230 P CB 1.046 32.757 31.700 0.018 0.000 1.237 231 N N 0.615 119.418 118.700 0.172 0.000 2.483 231 N HA 0.171 4.911 4.740 -0.000 0.000 0.269 231 N C 0.190 175.837 175.510 0.229 0.000 1.209 231 N CA -0.267 52.890 53.050 0.179 0.000 0.969 231 N CB 0.431 38.973 38.487 0.091 0.000 1.173 231 N HN 0.389 nan 8.380 nan 0.000 0.475 232 M N 0.403 120.076 119.600 0.122 0.000 2.163 232 M HA 0.147 4.627 4.480 -0.000 0.000 0.305 232 M C -0.081 176.217 176.300 -0.004 0.000 1.166 232 M CA -0.693 54.572 55.300 -0.057 0.000 1.132 232 M CB 0.933 33.382 32.600 -0.251 0.000 1.413 232 M HN 0.216 nan 8.290 nan 0.000 0.478 233 V N 1.520 121.422 119.914 -0.020 0.000 2.385 233 V HA 0.374 4.494 4.120 -0.000 0.000 0.269 233 V C 0.251 176.315 176.094 -0.049 0.000 1.043 233 V CA -0.181 62.117 62.300 -0.003 0.000 0.906 233 V CB 0.325 32.165 31.823 0.027 0.000 0.995 233 V HN 1.002 nan 8.190 nan 0.000 0.467 234 T N 4.151 118.670 114.554 -0.058 0.000 2.864 234 T HA 0.655 5.005 4.350 -0.000 0.000 0.299 234 T C -3.086 171.530 174.700 -0.139 0.000 1.166 234 T CA -1.976 60.053 62.100 -0.118 0.000 1.007 234 T CB 2.634 71.444 68.868 -0.097 0.000 1.219 234 T HN 0.375 nan 8.240 nan 0.000 0.506 235 P HA 0.357 nan 4.420 nan 0.000 0.274 235 P C 0.543 177.657 177.300 -0.309 0.000 1.256 235 P CA -0.066 62.896 63.100 -0.231 0.000 0.795 235 P CB 0.203 31.817 31.700 -0.144 0.000 1.038 236 G N -0.132 108.259 108.800 -0.682 0.000 2.636 236 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.246 236 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.246 236 G C 0.969 175.692 174.900 -0.296 0.000 1.216 236 G CA -0.132 44.510 45.100 -0.763 0.000 0.854 236 G HN 0.568 nan 8.290 nan 0.000 0.572 237 H N 1.112 120.107 119.070 -0.126 0.000 2.457 237 H HA -0.081 4.475 4.556 0.000 0.000 0.297 237 H C 2.381 177.674 175.328 -0.058 0.000 1.092 237 H CA 1.429 57.440 56.048 -0.061 0.000 1.309 237 H CB 0.056 29.802 29.762 -0.027 0.000 1.382 237 H HN 0.468 nan 8.280 nan 0.000 0.535 238 A N -0.013 122.832 122.820 0.043 0.000 2.460 238 A HA 0.145 4.465 4.320 -0.000 0.000 0.258 238 A C 0.696 178.270 177.584 -0.016 0.000 1.300 238 A CA -0.317 51.730 52.037 0.016 0.000 0.913 238 A CB -0.481 18.530 19.000 0.018 0.000 1.031 238 A HN 0.345 nan 8.150 nan 0.000 0.512 239 C N 1.514 120.789 119.300 -0.041 0.000 2.576 239 C HA 0.395 4.855 4.460 -0.000 0.000 0.401 239 C C 2.129 177.125 174.990 0.010 0.000 1.314 239 C CA 0.603 59.605 59.018 -0.025 0.000 1.855 239 C CB -0.333 27.387 27.740 -0.034 0.000 2.537 239 C HN 0.655 nan 8.230 nan 0.000 0.578 240 T N 1.905 116.461 114.554 0.003 0.000 3.088 240 T HA -0.007 4.343 4.350 -0.000 0.000 0.259 240 T C 0.619 175.303 174.700 -0.026 0.000 1.122 240 T CA 0.542 62.637 62.100 -0.008 0.000 1.095 240 T CB -0.129 68.730 68.868 -0.014 0.000 0.930 240 T HN 0.855 nan 8.240 nan 0.000 0.508 241 Q N 1.461 121.248 119.800 -0.022 0.000 2.288 241 Q HA 0.268 4.608 4.340 -0.000 0.000 0.254 241 Q C -0.731 175.168 176.000 -0.169 0.000 0.932 241 Q CA -0.707 55.019 55.803 -0.128 0.000 0.902 241 Q CB 0.589 29.234 28.738 -0.155 0.000 1.203 241 Q HN 0.091 nan 8.270 nan 0.000 0.415 242 K N 3.106 123.335 120.400 -0.285 0.000 2.110 242 K HA 0.358 4.678 4.320 -0.000 0.000 0.263 242 K C -1.206 175.139 176.600 -0.425 0.000 0.975 242 K CA -0.330 55.836 56.287 -0.202 0.000 0.895 242 K CB 1.016 33.440 32.500 -0.126 0.000 1.060 242 K HN 0.511 nan 8.250 nan 0.000 0.448 243 Y N -0.919 119.345 120.300 -0.059 0.000 2.545 243 Y HA 0.201 4.751 4.550 -0.000 0.000 0.348 243 Y C 0.655 176.492 175.900 -0.106 0.000 1.002 243 Y CA -0.886 57.182 58.100 -0.054 0.000 1.039 243 Y CB 1.934 40.377 38.460 -0.029 0.000 1.271 243 Y HN 0.622 nan 8.280 nan 0.000 0.467 244 S N 0.234 115.980 115.700 0.076 0.000 2.652 244 S HA 0.202 4.672 4.470 -0.000 0.000 0.270 244 S C 0.590 175.163 174.600 -0.044 0.000 1.243 244 S CA -0.540 57.635 58.200 -0.042 0.000 0.999 244 S CB 0.604 63.819 63.200 0.025 0.000 0.973 244 S HN 0.774 nan 8.310 nan 0.000 0.544 245 H N 0.882 119.995 119.070 0.071 0.000 2.421 245 H HA -0.036 4.520 4.556 -0.000 0.000 0.298 245 H C 1.590 176.944 175.328 0.043 0.000 1.087 245 H CA 1.871 57.949 56.048 0.049 0.000 1.330 245 H CB -0.194 29.591 29.762 0.038 0.000 1.388 245 H HN 0.700 nan 8.280 nan 0.000 0.526 246 E N 0.842 121.133 120.200 0.151 0.000 2.150 246 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 246 E C 2.170 178.820 176.600 0.084 0.000 0.985 246 E CA 0.651 57.108 56.400 0.095 0.000 0.814 246 E CB -0.030 29.718 29.700 0.080 0.000 0.752 246 E HN 0.585 nan 8.360 nan 0.000 0.466 247 E N 0.027 120.311 120.200 0.140 0.000 2.107 247 E HA -0.083 4.266 4.350 -0.000 0.000 0.191 247 E C 2.040 178.741 176.600 0.168 0.000 0.982 247 E CA 0.605 57.146 56.400 0.235 0.000 0.809 247 E CB -0.066 29.829 29.700 0.325 0.000 0.756 247 E HN 0.268 nan 8.360 nan 0.000 0.459 248 I N 1.195 121.820 120.570 0.092 0.000 2.226 248 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 248 I C 2.564 178.682 176.117 0.003 0.000 1.100 248 I CA 0.911 62.227 61.300 0.026 0.000 1.374 248 I CB -0.289 37.726 38.000 0.024 0.000 1.057 248 I HN 0.077 nan 8.210 nan 0.000 0.413 249 A N 0.294 123.119 122.820 0.008 0.000 1.902 249 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 249 A C 2.262 179.808 177.584 -0.063 0.000 1.181 249 A CA 1.895 53.918 52.037 -0.023 0.000 0.623 249 A CB -0.560 18.442 19.000 0.003 0.000 0.818 249 A HN 0.381 nan 8.150 nan 0.000 0.443 250 M N 0.176 119.695 119.600 -0.135 0.000 2.132 250 M HA 0.021 4.500 4.480 -0.000 0.000 0.263 250 M C 2.141 178.226 176.300 -0.358 0.000 1.065 250 M CA 1.718 56.793 55.300 -0.375 0.000 1.122 250 M CB -0.652 31.485 32.600 -0.772 0.000 1.365 250 M HN 0.359 nan 8.290 nan 0.000 0.411 251 A N -1.287 121.469 122.820 -0.106 0.000 1.898 251 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 251 A C 2.183 179.809 177.584 0.069 0.000 1.181 251 A CA 2.202 54.322 52.037 0.139 0.000 0.620 251 A CB -1.345 17.795 19.000 0.233 0.000 0.819 251 A HN 0.556 nan 8.150 nan 0.000 0.442 252 T N -0.299 114.272 114.554 0.028 0.000 2.674 252 T HA -0.121 4.229 4.350 -0.000 0.000 0.265 252 T C 1.887 176.648 174.700 0.102 0.000 1.039 252 T CA 1.695 63.825 62.100 0.050 0.000 1.150 252 T CB -0.483 68.365 68.868 -0.033 0.000 0.864 252 T HN 0.135 nan 8.240 nan 0.000 0.427 253 V N 1.546 121.511 119.914 0.085 0.000 2.407 253 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 253 V C 2.775 178.948 176.094 0.131 0.000 1.055 253 V CA 1.913 64.301 62.300 0.146 0.000 1.049 253 V CB -1.107 30.778 31.823 0.103 0.000 0.662 253 V HN 0.545 nan 8.190 nan 0.000 0.455 254 T N 0.362 114.948 114.554 0.053 0.000 2.708 254 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 254 T C 2.100 176.863 174.700 0.105 0.000 1.037 254 T CA 1.596 63.734 62.100 0.064 0.000 1.146 254 T CB -0.409 68.482 68.868 0.039 0.000 0.865 254 T HN 0.569 nan 8.240 nan 0.000 0.435 255 A N 1.307 124.189 122.820 0.103 0.000 1.883 255 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 255 A C 2.303 179.936 177.584 0.081 0.000 1.186 255 A CA 1.338 53.430 52.037 0.091 0.000 0.624 255 A CB -0.888 18.162 19.000 0.084 0.000 0.822 255 A HN 0.483 nan 8.150 nan 0.000 0.444 256 L N -1.419 119.856 121.223 0.087 0.000 2.056 256 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 256 L C 2.812 179.798 176.870 0.194 0.000 1.078 256 L CA 1.427 56.273 54.840 0.011 0.000 0.749 256 L CB -0.486 41.486 42.059 -0.145 0.000 0.901 256 L HN 0.322 nan 8.230 nan 0.000 0.433 257 R N -0.009 120.693 120.500 0.338 0.000 2.152 257 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 257 R C 2.189 178.597 176.300 0.181 0.000 1.117 257 R CA 1.126 57.424 56.100 0.329 0.000 0.981 257 R CB -0.145 30.268 30.300 0.187 0.000 0.870 257 R HN 0.337 nan 8.270 nan 0.000 0.451 258 R N -0.762 119.814 120.500 0.126 0.000 2.297 258 R HA 0.015 4.354 4.340 -0.000 0.000 0.197 258 R C 1.301 177.636 176.300 0.058 0.000 0.943 258 R CA 1.381 57.530 56.100 0.081 0.000 1.038 258 R CB 0.485 30.829 30.300 0.073 0.000 0.957 258 R HN 0.320 nan 8.270 nan 0.000 0.484 259 T N -4.953 109.632 114.554 0.052 0.000 3.051 259 T HA 0.161 4.511 4.350 -0.000 0.000 0.254 259 T C 0.403 175.042 174.700 -0.103 0.000 0.916 259 T CA -0.304 61.806 62.100 0.016 0.000 0.894 259 T CB 0.342 69.239 68.868 0.047 0.000 1.251 259 T HN -0.175 nan 8.240 nan 0.000 0.517 260 V N 4.397 124.225 119.914 -0.143 0.000 2.368 260 V HA 0.413 4.533 4.120 -0.000 0.000 0.266 260 V C -2.519 173.506 176.094 -0.115 0.000 1.045 260 V CA -2.010 60.034 62.300 -0.426 0.000 0.899 260 V CB 0.639 32.103 31.823 -0.598 0.000 1.006 260 V HN 0.232 nan 8.190 nan 0.000 0.470 261 P HA 0.129 nan 4.420 nan 0.000 0.266 261 P C -2.019 175.369 177.300 0.148 0.000 1.195 261 P CA -1.005 62.051 63.100 -0.072 0.000 0.768 261 P CB 0.194 31.800 31.700 -0.157 0.000 0.838 262 P HA -0.208 nan 4.420 nan 0.000 0.218 262 P C 1.132 178.472 177.300 0.066 0.000 1.146 262 P CA 1.646 64.751 63.100 0.008 0.000 0.813 262 P CB -0.273 31.363 31.700 -0.107 0.000 0.778 263 A N -0.764 122.076 122.820 0.033 0.000 2.070 263 A HA -0.073 4.247 4.320 -0.000 0.000 0.220 263 A C 1.073 178.653 177.584 -0.007 0.000 1.159 263 A CA 0.710 52.747 52.037 0.000 0.000 0.656 263 A CB -1.311 17.675 19.000 -0.024 0.000 0.800 263 A HN 0.044 nan 8.150 nan 0.000 0.453 264 V N 1.309 121.245 119.914 0.038 0.000 2.493 264 V HA -0.017 4.103 4.120 -0.000 0.000 0.292 264 V C 1.657 177.758 176.094 0.012 0.000 1.016 264 V CA 0.911 63.203 62.300 -0.014 0.000 1.097 264 V CB 0.523 32.283 31.823 -0.104 0.000 0.947 264 V HN 0.554 nan 8.190 nan 0.000 0.479 265 T N 3.677 118.161 114.554 -0.117 0.000 2.788 265 T HA 0.090 4.440 4.350 -0.000 0.000 0.268 265 T C 0.751 175.338 174.700 -0.188 0.000 1.044 265 T CA 1.429 63.389 62.100 -0.233 0.000 1.139 265 T CB -0.016 68.596 68.868 -0.427 0.000 0.867 265 T HN 0.976 nan 8.240 nan 0.000 0.454 266 G N -0.480 108.218 108.800 -0.170 0.000 2.667 266 G HA2 0.501 4.461 3.960 -0.000 0.000 0.294 266 G HA3 0.501 4.461 3.960 -0.000 0.000 0.294 266 G C -2.006 172.737 174.900 -0.260 0.000 1.467 266 G CA -0.660 44.336 45.100 -0.173 0.000 0.852 266 G HN 0.066 nan 8.290 nan 0.000 0.521 267 V N 1.309 121.032 119.914 -0.318 0.000 2.384 267 V HA 0.646 4.766 4.120 -0.000 0.000 0.287 267 V C 0.189 175.970 176.094 -0.523 0.000 1.020 267 V CA -0.395 61.601 62.300 -0.506 0.000 0.850 267 V CB 1.517 32.908 31.823 -0.720 0.000 0.987 267 V HN 1.068 nan 8.190 nan 0.000 0.436 268 T N 1.940 116.225 114.554 -0.449 0.000 3.053 268 T HA 0.572 4.922 4.350 -0.000 0.000 0.363 268 T C -0.484 174.094 174.700 -0.204 0.000 1.239 268 T CA -0.414 61.496 62.100 -0.316 0.000 1.071 268 T CB -0.221 68.503 68.868 -0.240 0.000 1.089 268 T HN 0.125 nan 8.240 nan 0.000 0.527 269 F N 3.444 123.411 119.950 0.028 0.000 2.572 269 F HA 0.341 4.868 4.527 -0.000 0.000 0.370 269 F C 0.891 176.862 175.800 0.285 0.000 1.103 269 F CA -1.219 56.864 58.000 0.140 0.000 1.286 269 F CB 0.172 39.289 39.000 0.194 0.000 1.105 269 F HN 0.557 nan 8.300 nan 0.000 0.583 270 L N 0.575 122.057 121.223 0.431 0.000 2.439 270 L HA 0.475 4.814 4.340 -0.000 0.000 0.261 270 L C 0.933 177.987 176.870 0.306 0.000 1.153 270 L CA -0.159 54.892 54.840 0.352 0.000 0.808 270 L CB 0.644 42.825 42.059 0.202 0.000 1.126 270 L HN 0.605 nan 8.230 nan 0.000 0.460 271 S N -0.554 115.206 115.700 0.100 0.000 2.478 271 S HA 0.163 4.633 4.470 -0.000 0.000 0.222 271 S C 1.455 176.017 174.600 -0.062 0.000 1.008 271 S CA 0.108 58.180 58.200 -0.214 0.000 0.928 271 S CB -0.835 62.023 63.200 -0.570 0.000 0.781 271 S HN 1.571 nan 8.310 nan 0.000 0.518 272 G N 1.401 110.213 108.800 0.020 0.000 2.416 272 G HA2 0.048 4.008 3.960 -0.000 0.000 0.301 272 G HA3 0.048 4.008 3.960 -0.000 0.000 0.301 272 G C 1.063 176.006 174.900 0.071 0.000 0.985 272 G CA 0.536 45.664 45.100 0.048 0.000 0.934 272 G HN 1.799 nan 8.290 nan 0.000 0.513 273 G N -2.118 106.705 108.800 0.039 0.000 2.213 273 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.236 273 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.236 273 G C 0.462 175.386 174.900 0.040 0.000 0.991 273 G CA 0.727 45.862 45.100 0.058 0.000 0.629 273 G HN 1.069 nan 8.290 nan 0.000 0.517 274 Q N 1.347 121.157 119.800 0.016 0.000 2.432 274 Q HA 0.471 4.811 4.340 -0.000 0.000 0.264 274 Q C 1.180 177.151 176.000 -0.049 0.000 1.035 274 Q CA 0.443 56.245 55.803 -0.001 0.000 0.908 274 Q CB 0.774 29.486 28.738 -0.043 0.000 1.280 274 Q HN 0.721 nan 8.270 nan 0.000 0.455 275 S N 0.706 116.390 115.700 -0.026 0.000 2.608 275 S HA 0.013 4.483 4.470 -0.000 0.000 0.261 275 S C 0.714 175.277 174.600 -0.062 0.000 1.314 275 S CA -0.489 57.693 58.200 -0.031 0.000 0.992 275 S CB 0.801 63.999 63.200 -0.003 0.000 0.935 275 S HN 0.671 nan 8.310 nan 0.000 0.564 276 E N 0.613 120.784 120.200 -0.048 0.000 2.049 276 E HA -0.184 4.165 4.350 -0.000 0.000 0.198 276 E C 2.011 178.581 176.600 -0.051 0.000 1.007 276 E CA 1.481 57.845 56.400 -0.059 0.000 0.809 276 E CB -0.110 29.577 29.700 -0.021 0.000 0.749 276 E HN 0.630 nan 8.360 nan 0.000 0.450 277 E N 0.598 120.795 120.200 -0.005 0.000 2.072 277 E HA -0.205 4.144 4.350 -0.000 0.000 0.191 277 E C 2.000 178.614 176.600 0.024 0.000 0.985 277 E CA 0.848 57.271 56.400 0.037 0.000 0.801 277 E CB -0.162 29.576 29.700 0.063 0.000 0.750 277 E HN 0.350 nan 8.360 nan 0.000 0.452 278 E N 0.615 120.825 120.200 0.017 0.000 2.058 278 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 278 E C 1.973 178.570 176.600 -0.005 0.000 0.997 278 E CA 1.253 57.675 56.400 0.036 0.000 0.801 278 E CB -0.056 29.682 29.700 0.063 0.000 0.746 278 E HN 0.158 nan 8.360 nan 0.000 0.450 279 A N 0.424 123.204 122.820 -0.066 0.000 1.902 279 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 279 A C 2.378 179.979 177.584 0.029 0.000 1.181 279 A CA 1.838 53.809 52.037 -0.110 0.000 0.623 279 A CB -0.526 18.204 19.000 -0.451 0.000 0.818 279 A HN 0.310 nan 8.150 nan 0.000 0.443 280 S N -0.178 115.516 115.700 -0.010 0.000 2.368 280 S HA -0.060 4.410 4.470 -0.000 0.000 0.224 280 S C 1.804 176.418 174.600 0.023 0.000 1.029 280 S CA 1.363 59.525 58.200 -0.064 0.000 0.988 280 S CB -0.462 62.543 63.200 -0.325 0.000 0.838 280 S HN 0.546 nan 8.310 nan 0.000 0.462 281 I N 2.175 122.766 120.570 0.035 0.000 2.226 281 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 281 I C 2.110 178.159 176.117 -0.114 0.000 1.100 281 I CA 0.880 62.142 61.300 -0.063 0.000 1.374 281 I CB -0.434 37.361 38.000 -0.343 0.000 1.057 281 I HN 0.228 nan 8.210 nan 0.000 0.413 282 N N 0.757 119.419 118.700 -0.063 0.000 2.188 282 N HA -0.142 4.598 4.740 -0.000 0.000 0.184 282 N C 1.815 177.315 175.510 -0.016 0.000 1.018 282 N CA 1.070 54.119 53.050 -0.002 0.000 0.858 282 N CB -0.354 38.145 38.487 0.020 0.000 0.989 282 N HN 0.212 nan 8.380 nan 0.000 0.426 283 L N 1.522 122.758 121.223 0.021 0.000 2.093 283 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 283 L C 1.761 178.672 176.870 0.068 0.000 1.085 283 L CA 1.583 56.455 54.840 0.053 0.000 0.755 283 L CB -1.014 41.133 42.059 0.147 0.000 0.904 283 L HN 0.083 nan 8.230 nan 0.000 0.435 284 N N -0.217 118.524 118.700 0.068 0.000 2.084 284 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 284 N C 1.852 177.398 175.510 0.059 0.000 1.030 284 N CA 1.674 54.775 53.050 0.085 0.000 0.849 284 N CB -0.262 38.303 38.487 0.130 0.000 1.012 284 N HN 0.459 nan 8.380 nan 0.000 0.423 285 A N 0.417 123.260 122.820 0.038 0.000 1.933 285 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 285 A C 2.297 179.902 177.584 0.036 0.000 1.175 285 A CA 1.114 53.175 52.037 0.040 0.000 0.628 285 A CB -0.796 18.241 19.000 0.061 0.000 0.814 285 A HN 0.420 nan 8.150 nan 0.000 0.444 286 I N 0.013 120.599 120.570 0.027 0.000 2.226 286 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 286 I C 2.045 178.212 176.117 0.083 0.000 1.100 286 I CA 1.208 62.531 61.300 0.038 0.000 1.374 286 I CB -0.347 37.654 38.000 0.001 0.000 1.057 286 I HN 0.368 nan 8.210 nan 0.000 0.413 287 N N 0.703 119.457 118.700 0.091 0.000 2.459 287 N HA -0.094 4.646 4.740 -0.000 0.000 0.181 287 N C 1.361 176.907 175.510 0.060 0.000 1.046 287 N CA 0.850 53.955 53.050 0.091 0.000 0.904 287 N CB 0.121 38.666 38.487 0.096 0.000 0.964 287 N HN 0.434 nan 8.380 nan 0.000 0.444 288 K N 0.096 120.524 120.400 0.048 0.000 2.367 288 K HA 0.106 4.426 4.320 -0.000 0.000 0.194 288 K C 0.444 177.056 176.600 0.020 0.000 1.027 288 K CA -0.248 56.058 56.287 0.031 0.000 1.075 288 K CB 0.418 32.936 32.500 0.030 0.000 0.845 288 K HN 0.020 nan 8.250 nan 0.000 0.529 289 C N 4.204 123.516 119.300 0.021 0.000 2.590 289 C HA 0.050 4.510 4.460 -0.000 0.000 0.411 289 C C -1.221 173.764 174.990 -0.008 0.000 1.420 289 C CA -1.549 57.469 59.018 -0.000 0.000 1.643 289 C CB 0.104 27.844 27.740 -0.000 0.000 2.528 289 C HN 0.340 nan 8.230 nan 0.000 0.606 290 P HA 0.075 nan 4.420 nan 0.000 0.285 290 P C -0.411 176.867 177.300 -0.036 0.000 1.521 290 P CA 0.824 63.908 63.100 -0.026 0.000 0.792 290 P CB -0.313 31.371 31.700 -0.027 0.000 1.613 291 L N -0.274 120.928 121.223 -0.035 0.000 2.319 291 L HA 0.413 4.753 4.340 -0.000 0.000 0.267 291 L C 0.288 177.128 176.870 -0.049 0.000 1.011 291 L CA -1.628 53.187 54.840 -0.042 0.000 0.818 291 L CB 1.715 43.751 42.059 -0.039 0.000 1.316 291 L HN -0.164 nan 8.230 nan 0.000 0.432 292 L N 2.377 123.555 121.223 -0.075 0.000 2.361 292 L HA 0.189 4.529 4.340 -0.000 0.000 0.278 292 L C -0.657 176.089 176.870 -0.207 0.000 1.113 292 L CA 0.306 55.072 54.840 -0.122 0.000 0.849 292 L CB 0.107 42.089 42.059 -0.128 0.000 1.155 292 L HN 0.390 nan 8.230 nan 0.000 0.452 293 K N 7.004 127.257 120.400 -0.244 0.000 2.507 293 K HA 0.411 4.731 4.320 -0.000 0.000 0.253 293 K C -1.776 174.461 176.600 -0.604 0.000 0.969 293 K CA -1.163 54.855 56.287 -0.448 0.000 0.908 293 K CB 1.167 33.635 32.500 -0.054 0.000 1.127 293 K HN 0.398 nan 8.250 nan 0.000 0.437 294 P HA -0.065 nan 4.420 nan 0.000 0.242 294 P C -0.832 176.078 177.300 -0.650 0.000 1.197 294 P CA 0.392 62.995 63.100 -0.827 0.000 0.765 294 P CB 0.194 31.385 31.700 -0.848 0.000 0.936 295 W N -0.670 120.589 121.300 -0.068 0.000 2.962 295 W HA 0.679 5.339 4.660 -0.000 0.000 0.341 295 W C -0.592 175.875 176.519 -0.087 0.000 1.155 295 W CA -1.694 55.593 57.345 -0.096 0.000 1.165 295 W CB 0.879 30.264 29.460 -0.125 0.000 1.435 295 W HN -0.233 nan 8.180 nan 0.000 0.546 296 A N 2.112 125.030 122.820 0.164 0.000 2.462 296 A HA 0.515 4.835 4.320 -0.000 0.000 0.243 296 A C -0.602 177.024 177.584 0.071 0.000 1.076 296 A CA -0.037 52.040 52.037 0.066 0.000 0.773 296 A CB 0.245 19.222 19.000 -0.037 0.000 1.010 296 A HN 0.636 nan 8.150 nan 0.000 0.493 297 L N 3.151 124.431 121.223 0.095 0.000 2.366 297 L HA 0.417 4.757 4.340 -0.000 0.000 0.266 297 L C 0.439 177.385 176.870 0.127 0.000 1.010 297 L CA -0.156 54.761 54.840 0.129 0.000 0.879 297 L CB 1.231 43.466 42.059 0.293 0.000 1.228 297 L HN 0.922 nan 8.230 nan 0.000 0.439 298 T N 1.657 116.220 114.554 0.014 0.000 2.573 298 T HA 0.676 5.026 4.350 -0.000 0.000 0.259 298 T C -1.129 173.580 174.700 0.015 0.000 0.886 298 T CA -0.336 61.767 62.100 0.004 0.000 1.110 298 T CB 1.156 69.891 68.868 -0.222 0.000 1.421 298 T HN 0.211 nan 8.240 nan 0.000 0.523 299 F N 0.050 119.849 119.950 -0.251 0.000 2.556 299 F HA 0.841 5.367 4.527 -0.000 0.000 0.327 299 F C -0.006 175.588 175.800 -0.343 0.000 1.059 299 F CA -1.157 56.531 58.000 -0.521 0.000 0.953 299 F CB 1.764 40.006 39.000 -1.264 0.000 1.227 299 F HN 0.360 nan 8.300 nan 0.000 0.478 300 S N 1.993 117.654 115.700 -0.065 0.000 2.440 300 S HA 0.398 4.868 4.470 -0.000 0.000 0.142 300 S C -1.881 172.943 174.600 0.374 0.000 1.578 300 S CA -0.403 57.845 58.200 0.081 0.000 1.260 300 S CB -0.609 62.624 63.200 0.055 0.000 1.407 300 S HN 0.509 nan 8.310 nan 0.000 0.392 301 Y N 1.174 121.659 120.300 0.307 0.000 2.320 301 Y HA 0.613 5.163 4.550 -0.000 0.000 0.334 301 Y C 1.257 177.249 175.900 0.153 0.000 1.055 301 Y CA -0.680 57.548 58.100 0.213 0.000 1.143 301 Y CB 1.319 39.888 38.460 0.182 0.000 1.193 301 Y HN 0.496 nan 8.280 nan 0.000 0.477 302 G N 2.768 111.720 108.800 0.254 0.000 2.728 302 G HA2 0.004 3.964 3.960 -0.000 0.000 0.223 302 G HA3 0.004 3.964 3.960 -0.000 0.000 0.223 302 G C 1.410 176.378 174.900 0.113 0.000 1.379 302 G CA -0.158 45.032 45.100 0.150 0.000 0.870 302 G HN 0.539 nan 8.290 nan 0.000 0.591 303 R N 0.697 121.236 120.500 0.065 0.000 2.096 303 R HA 0.024 4.364 4.340 -0.000 0.000 0.235 303 R C 2.705 179.013 176.300 0.014 0.000 1.127 303 R CA 1.210 57.331 56.100 0.034 0.000 0.968 303 R CB -0.332 29.971 30.300 0.006 0.000 0.861 303 R HN 0.334 nan 8.270 nan 0.000 0.440 304 A N 0.252 123.042 122.820 -0.050 0.000 2.216 304 A HA -0.018 4.302 4.320 -0.000 0.000 0.214 304 A C 1.762 179.368 177.584 0.036 0.000 1.160 304 A CA 0.882 52.852 52.037 -0.112 0.000 0.725 304 A CB -0.086 18.617 19.000 -0.495 0.000 0.784 304 A HN 0.222 nan 8.150 nan 0.000 0.472 305 L N -2.286 119.018 121.223 0.135 0.000 2.701 305 L HA 0.110 4.450 4.340 -0.000 0.000 0.238 305 L C 2.017 179.016 176.870 0.215 0.000 1.106 305 L CA 0.328 55.292 54.840 0.207 0.000 0.898 305 L CB 0.237 42.480 42.059 0.308 0.000 1.188 305 L HN 0.396 nan 8.230 nan 0.000 0.508 306 Q N -0.915 118.971 119.800 0.144 0.000 2.316 306 Q HA 0.216 4.556 4.340 -0.000 0.000 0.235 306 Q C 2.164 178.251 176.000 0.145 0.000 0.863 306 Q CA 0.535 56.429 55.803 0.152 0.000 0.939 306 Q CB 0.602 29.440 28.738 0.166 0.000 1.108 306 Q HN 0.381 nan 8.270 nan 0.000 0.522 307 A N 1.367 124.245 122.820 0.096 0.000 1.870 307 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 307 A C 2.219 179.853 177.584 0.083 0.000 1.224 307 A CA 2.408 54.487 52.037 0.070 0.000 0.650 307 A CB -0.927 18.096 19.000 0.038 0.000 0.836 307 A HN 0.277 nan 8.150 nan 0.000 0.454 308 S N -0.462 115.290 115.700 0.086 0.000 2.382 308 S HA 0.020 4.490 4.470 -0.000 0.000 0.228 308 S C 2.271 176.948 174.600 0.129 0.000 1.027 308 S CA 1.181 59.435 58.200 0.090 0.000 0.991 308 S CB -0.515 62.731 63.200 0.077 0.000 0.823 308 S HN 0.854 nan 8.310 nan 0.000 0.469 309 A N 1.229 124.149 122.820 0.166 0.000 1.902 309 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 309 A C 2.104 179.857 177.584 0.282 0.000 1.181 309 A CA 1.231 53.398 52.037 0.216 0.000 0.623 309 A CB -0.654 18.480 19.000 0.223 0.000 0.818 309 A HN 0.411 nan 8.150 nan 0.000 0.443 310 L N -0.204 121.169 121.223 0.251 0.000 2.046 310 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 310 L C 2.333 179.311 176.870 0.180 0.000 1.077 310 L CA 2.496 57.465 54.840 0.215 0.000 0.747 310 L CB -0.417 41.681 42.059 0.065 0.000 0.896 310 L HN 0.444 nan 8.230 nan 0.000 0.432 311 K N -1.031 119.439 120.400 0.117 0.000 2.097 311 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 311 K C 1.947 178.601 176.600 0.090 0.000 1.050 311 K CA 1.089 57.417 56.287 0.068 0.000 0.938 311 K CB -0.126 32.402 32.500 0.048 0.000 0.718 311 K HN 0.419 nan 8.250 nan 0.000 0.442 312 A N 0.308 123.215 122.820 0.144 0.000 1.968 312 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 312 A C 1.811 179.529 177.584 0.224 0.000 1.169 312 A CA 1.092 53.221 52.037 0.154 0.000 0.638 312 A CB -0.793 18.301 19.000 0.157 0.000 0.812 312 A HN 0.688 nan 8.150 nan 0.000 0.446 313 W N 0.414 121.760 121.300 0.076 0.000 2.407 313 W HA 0.141 4.801 4.660 -0.000 0.000 0.305 313 W C 1.584 178.139 176.519 0.061 0.000 1.196 313 W CA 1.657 59.063 57.345 0.102 0.000 1.311 313 W CB -0.678 28.872 29.460 0.150 0.000 1.135 313 W HN 0.648 nan 8.180 nan 0.000 0.514 314 G N 0.118 108.818 108.800 -0.166 0.000 2.269 314 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.277 314 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.277 314 G C 1.312 175.753 174.900 -0.766 0.000 1.008 314 G CA 1.241 46.116 45.100 -0.376 0.000 0.774 314 G HN 1.573 nan 8.290 nan 0.000 0.511 315 G N -1.627 106.102 108.800 -1.785 0.000 2.162 315 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.260 315 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.260 315 G C 0.396 174.793 174.900 -0.837 0.000 0.976 315 G CA 0.949 44.962 45.100 -1.811 0.000 0.655 315 G HN 0.948 nan 8.290 nan 0.000 0.533 316 K N 0.551 120.601 120.400 -0.583 0.000 2.267 316 K HA 0.323 4.642 4.320 -0.000 0.000 0.282 316 K C 1.141 177.847 176.600 0.176 0.000 1.078 316 K CA -0.428 55.783 56.287 -0.125 0.000 0.903 316 K CB 1.618 34.083 32.500 -0.060 0.000 1.111 316 K HN 0.320 nan 8.250 nan 0.000 0.475 317 K N 2.509 122.964 120.400 0.091 0.000 2.152 317 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 317 K C 1.322 178.065 176.600 0.238 0.000 1.048 317 K CA 1.543 57.888 56.287 0.096 0.000 0.933 317 K CB 0.398 32.786 32.500 -0.186 0.000 0.721 317 K HN 0.522 nan 8.250 nan 0.000 0.447 318 E N -0.290 120.000 120.200 0.150 0.000 2.478 318 E HA -0.153 4.197 4.350 -0.000 0.000 0.198 318 E C 0.291 176.992 176.600 0.170 0.000 1.046 318 E CA 0.898 57.381 56.400 0.138 0.000 0.870 318 E CB -0.280 29.466 29.700 0.078 0.000 0.818 318 E HN 0.454 nan 8.360 nan 0.000 0.527 319 N N 0.474 119.319 118.700 0.242 0.000 2.280 319 N HA 0.053 4.793 4.740 -0.000 0.000 0.192 319 N C 1.502 177.184 175.510 0.288 0.000 1.109 319 N CA -0.221 52.976 53.050 0.246 0.000 0.855 319 N CB 0.141 38.780 38.487 0.253 0.000 0.974 319 N HN -0.016 nan 8.380 nan 0.000 0.482 320 L N 1.854 123.267 121.223 0.317 0.000 1.997 320 L HA -0.331 4.009 4.340 -0.000 0.000 0.227 320 L C 1.934 178.882 176.870 0.129 0.000 1.087 320 L CA 1.948 56.924 54.840 0.227 0.000 0.797 320 L CB -0.252 41.940 42.059 0.221 0.000 0.902 320 L HN 0.006 nan 8.230 nan 0.000 0.441 321 K N -0.136 120.334 120.400 0.116 0.000 2.057 321 K HA -0.077 4.243 4.320 -0.000 0.000 0.207 321 K C 2.152 178.805 176.600 0.089 0.000 1.049 321 K CA 1.564 57.901 56.287 0.083 0.000 0.931 321 K CB -1.073 31.470 32.500 0.073 0.000 0.714 321 K HN 0.565 nan 8.250 nan 0.000 0.440 322 A N 1.561 124.446 122.820 0.108 0.000 1.877 322 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 322 A C 2.462 180.119 177.584 0.123 0.000 1.186 322 A CA 2.256 54.356 52.037 0.106 0.000 0.620 322 A CB -0.693 18.373 19.000 0.111 0.000 0.822 322 A HN 0.311 nan 8.150 nan 0.000 0.443 323 A N -0.644 122.273 122.820 0.161 0.000 1.858 323 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 323 A C 2.126 179.793 177.584 0.137 0.000 1.190 323 A CA 1.677 53.823 52.037 0.180 0.000 0.617 323 A CB -0.738 18.410 19.000 0.246 0.000 0.827 323 A HN 0.640 nan 8.150 nan 0.000 0.443 324 Q N -1.052 118.805 119.800 0.094 0.000 2.152 324 Q HA -0.264 4.076 4.340 -0.000 0.000 0.206 324 Q C 2.062 178.128 176.000 0.111 0.000 0.985 324 Q CA 1.683 57.547 55.803 0.101 0.000 0.863 324 Q CB -0.212 28.555 28.738 0.049 0.000 0.904 324 Q HN 0.732 nan 8.270 nan 0.000 0.422 325 E N 0.981 121.228 120.200 0.078 0.000 2.118 325 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 325 E C 1.706 178.334 176.600 0.048 0.000 0.992 325 E CA 1.227 57.656 56.400 0.049 0.000 0.804 325 E CB 0.080 29.809 29.700 0.048 0.000 0.741 325 E HN 0.243 nan 8.360 nan 0.000 0.458 326 E N -0.586 119.666 120.200 0.085 0.000 2.072 326 E HA -0.175 4.174 4.350 -0.000 0.000 0.191 326 E C 1.972 178.632 176.600 0.098 0.000 0.985 326 E CA 1.048 57.500 56.400 0.086 0.000 0.801 326 E CB -0.665 29.102 29.700 0.112 0.000 0.750 326 E HN 0.446 nan 8.360 nan 0.000 0.452 327 Y N 1.862 122.168 120.300 0.010 0.000 2.145 327 Y HA -0.198 4.352 4.550 -0.000 0.000 0.286 327 Y C 2.217 178.104 175.900 -0.022 0.000 1.145 327 Y CA 0.991 59.085 58.100 -0.009 0.000 1.148 327 Y CB -0.563 37.877 38.460 -0.033 0.000 0.981 327 Y HN -0.207 nan 8.280 nan 0.000 0.507 328 V N 1.170 120.908 119.914 -0.295 0.000 2.332 328 V HA -0.345 3.775 4.120 -0.000 0.000 0.248 328 V C 2.382 178.327 176.094 -0.248 0.000 1.055 328 V CA 2.433 64.514 62.300 -0.365 0.000 1.038 328 V CB -0.650 31.076 31.823 -0.162 0.000 0.651 328 V HN 0.360 nan 8.190 nan 0.000 0.450 329 K N -0.493 119.829 120.400 -0.130 0.000 2.097 329 K HA -0.155 4.164 4.320 -0.000 0.000 0.206 329 K C 2.375 178.900 176.600 -0.125 0.000 1.049 329 K CA 1.084 57.319 56.287 -0.086 0.000 0.933 329 K CB -0.179 32.306 32.500 -0.025 0.000 0.717 329 K HN 0.277 nan 8.250 nan 0.000 0.442 330 R N 0.228 120.643 120.500 -0.140 0.000 2.119 330 R HA 0.050 4.390 4.340 -0.000 0.000 0.222 330 R C 2.138 178.274 176.300 -0.274 0.000 1.088 330 R CA 1.079 57.079 56.100 -0.167 0.000 0.984 330 R CB -0.850 29.412 30.300 -0.063 0.000 0.884 330 R HN 0.199 nan 8.270 nan 0.000 0.447 331 A N 1.222 123.842 122.820 -0.333 0.000 1.877 331 A HA -0.078 4.241 4.320 -0.000 0.000 0.216 331 A C 2.329 179.762 177.584 -0.250 0.000 1.186 331 A CA 1.065 52.903 52.037 -0.332 0.000 0.620 331 A CB -0.569 18.149 19.000 -0.470 0.000 0.822 331 A HN 0.179 nan 8.150 nan 0.000 0.443 332 L N -0.761 120.335 121.223 -0.212 0.000 2.046 332 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 332 L C 3.126 179.897 176.870 -0.165 0.000 1.077 332 L CA 1.087 55.846 54.840 -0.135 0.000 0.747 332 L CB -0.603 41.403 42.059 -0.088 0.000 0.896 332 L HN 0.441 nan 8.230 nan 0.000 0.432 333 A N 0.262 122.929 122.820 -0.256 0.000 1.883 333 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 333 A C 2.057 179.266 177.584 -0.624 0.000 1.186 333 A CA 1.981 53.710 52.037 -0.513 0.000 0.624 333 A CB -0.569 18.036 19.000 -0.659 0.000 0.822 333 A HN 0.466 nan 8.150 nan 0.000 0.444 334 N N -0.370 117.994 118.700 -0.560 0.000 2.331 334 N HA -0.084 4.656 4.740 -0.000 0.000 0.180 334 N C 1.944 177.283 175.510 -0.285 0.000 1.019 334 N CA 1.229 53.898 53.050 -0.637 0.000 0.881 334 N CB -0.223 37.462 38.487 -1.336 0.000 0.972 334 N HN 0.497 nan 8.380 nan 0.000 0.435 335 S N 0.978 116.602 115.700 -0.127 0.000 2.368 335 S HA 0.051 4.521 4.470 -0.000 0.000 0.224 335 S C 1.988 176.619 174.600 0.050 0.000 1.029 335 S CA 0.558 58.813 58.200 0.092 0.000 0.988 335 S CB -0.079 63.153 63.200 0.054 0.000 0.838 335 S HN 0.200 nan 8.310 nan 0.000 0.462 336 L N 0.902 122.125 121.223 0.000 0.000 2.109 336 L HA 0.024 4.364 4.340 -0.000 0.000 0.207 336 L C 2.922 179.839 176.870 0.078 0.000 1.086 336 L CA 1.011 55.886 54.840 0.058 0.000 0.760 336 L CB -0.629 41.503 42.059 0.122 0.000 0.910 336 L HN 0.407 nan 8.230 nan 0.000 0.437 337 A N 0.079 122.906 122.820 0.012 0.000 1.902 337 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 337 A C 2.302 179.939 177.584 0.087 0.000 1.181 337 A CA 1.627 53.691 52.037 0.045 0.000 0.623 337 A CB -1.144 17.807 19.000 -0.082 0.000 0.818 337 A HN 0.700 nan 8.150 nan 0.000 0.443 338 C N -1.477 117.892 119.300 0.114 0.000 2.525 338 C HA 0.242 4.702 4.460 -0.000 0.000 0.279 338 C C 1.546 176.594 174.990 0.097 0.000 1.437 338 C CA 0.444 59.546 59.018 0.140 0.000 1.704 338 C CB -1.729 26.122 27.740 0.184 0.000 1.672 338 C HN 0.619 nan 8.230 nan 0.000 0.582 339 Q N 0.137 119.987 119.800 0.083 0.000 2.164 339 Q HA 0.272 4.612 4.340 -0.000 0.000 0.226 339 Q C 1.356 177.393 176.000 0.063 0.000 0.813 339 Q CA 0.417 56.258 55.803 0.063 0.000 0.978 339 Q CB 0.865 29.635 28.738 0.054 0.000 1.149 339 Q HN 0.715 nan 8.270 nan 0.000 0.489 340 G N 2.414 111.260 108.800 0.077 0.000 2.246 340 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.273 340 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.273 340 G C 0.268 175.207 174.900 0.066 0.000 1.055 340 G CA 0.597 45.739 45.100 0.071 0.000 0.851 340 G HN 0.270 nan 8.290 nan 0.000 0.500 341 K N -1.013 119.438 120.400 0.086 0.000 2.592 341 K HA 0.240 4.560 4.320 -0.000 0.000 0.203 341 K C -0.111 176.557 176.600 0.114 0.000 1.070 341 K CA -0.597 55.735 56.287 0.074 0.000 1.062 341 K CB 0.924 33.459 32.500 0.059 0.000 0.814 341 K HN 0.356 nan 8.250 nan 0.000 0.502 342 Y N 2.175 122.469 120.300 -0.011 0.000 2.320 342 Y HA 0.264 4.814 4.550 -0.000 0.000 0.334 342 Y C -0.375 175.508 175.900 -0.028 0.000 1.055 342 Y CA -0.510 57.576 58.100 -0.023 0.000 1.143 342 Y CB 1.211 39.653 38.460 -0.031 0.000 1.193 342 Y HN 0.025 nan 8.280 nan 0.000 0.477 343 T N 4.709 118.819 114.554 -0.740 0.000 3.050 343 T HA 0.322 4.672 4.350 -0.000 0.000 0.310 343 T C -2.223 172.005 174.700 -0.787 0.000 0.978 343 T CA -1.742 59.987 62.100 -0.617 0.000 1.013 343 T CB 1.563 70.269 68.868 -0.271 0.000 1.000 343 T HN 0.403 nan 8.240 nan 0.000 0.447 344 P HA -0.039 nan 4.420 nan 0.000 0.217 344 P C 0.460 177.631 177.300 -0.214 0.000 1.148 344 P CA 1.023 63.873 63.100 -0.417 0.000 0.834 344 P CB 0.283 31.862 31.700 -0.201 0.000 0.783 360 N N 3.227 121.887 118.700 -0.068 0.000 2.459 360 N HA -0.062 4.678 4.740 -0.000 0.000 0.181 360 N C 1.040 176.594 175.510 0.074 0.000 1.046 360 N CA 0.995 54.022 53.050 -0.038 0.000 0.904 360 N CB -0.353 38.012 38.487 -0.204 0.000 0.964 360 N HN 0.670 nan 8.380 nan 0.000 0.444 361 H N -0.225 118.946 119.070 0.169 0.000 2.561 361 H HA 0.214 4.770 4.556 -0.000 0.000 0.278 361 H C 1.390 176.799 175.328 0.136 0.000 1.014 361 H CA 0.914 57.041 56.048 0.132 0.000 1.211 361 H CB -0.078 29.733 29.762 0.083 0.000 1.365 361 H HN 0.522 nan 8.280 nan 0.000 0.594 362 A N 0.032 123.002 122.820 0.250 0.000 2.238 362 A HA 0.086 4.406 4.320 -0.000 0.000 0.208 362 A C 0.054 177.581 177.584 -0.095 0.000 1.177 362 A CA 0.125 52.202 52.037 0.066 0.000 0.804 362 A CB -0.153 18.842 19.000 -0.009 0.000 0.823 362 A HN 0.118 nan 8.150 nan 0.000 0.482 363 Y N 0.000 120.344 120.300 0.074 0.000 2.660 363 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 363 Y CA 0.000 58.142 58.100 0.071 0.000 1.940 363 Y CB 0.000 38.492 38.460 0.053 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758