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 1vhk_1_C DATA FIRST_RESID 2 DATA SEQUENCE QRYFIELTKQ QIEEAPTFSI TGEEVHHIVN VXRXNEGDQI ICCSQDGFEA DATA SEQUENCE KCELQSVSKD KVSCLVIEWT NENRELPIKV YIASGLPKGD KLEWIIQKGT DATA SEQUENCE ELGAHAFIPF QAARSVVKLD DKKAKKKRER WTKIAKEAAE QSYRNEVPRV DATA SEQUENCE XDVHSFQQLL QRXQDFDKCV VAYEXXXXXX XXSAFSAIVS SLPKGSSLLI DATA SEQUENCE VFGPEGGLTE AEVERLTEQD GVTCGLGPRI LRTETAPLYA LSAISYQTEL DATA SEQUENCE LR 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.944 176.000 -0.094 0.000 1.003 2 Q CA 0.000 55.835 55.803 0.053 0.000 1.022 2 Q CB 0.000 28.796 28.738 0.097 0.000 1.108 3 R N 0.520 120.827 120.500 -0.322 0.000 2.338 3 R HA 0.493 4.833 4.340 -0.000 0.000 0.317 3 R C -1.758 174.152 176.300 -0.650 0.000 0.968 3 R CA -0.148 55.700 56.100 -0.421 0.000 0.849 3 R CB 0.757 30.774 30.300 -0.471 0.000 1.128 3 R HN 0.023 nan 8.270 nan 0.000 0.448 4 Y N 3.431 123.591 120.300 -0.233 0.000 2.425 4 Y HA 0.373 4.923 4.550 -0.000 0.000 0.344 4 Y C -0.710 175.018 175.900 -0.286 0.000 0.969 4 Y CA -0.779 57.239 58.100 -0.136 0.000 1.052 4 Y CB 1.672 40.119 38.460 -0.022 0.000 1.215 4 Y HN 0.435 nan 8.280 nan 0.000 0.451 5 F N 4.263 124.285 119.950 0.121 0.000 2.404 5 F HA 0.357 4.884 4.527 -0.000 0.000 0.358 5 F C -0.141 175.726 175.800 0.112 0.000 1.120 5 F CA -0.547 57.501 58.000 0.081 0.000 1.144 5 F CB 0.429 39.452 39.000 0.038 0.000 1.133 5 F HN 0.174 nan 8.300 nan 0.000 0.495 6 I N 3.744 124.427 120.570 0.188 0.000 2.385 6 I HA 0.136 4.306 4.170 -0.000 0.000 0.294 6 I C 0.872 177.076 176.117 0.145 0.000 0.988 6 I CA -0.613 60.786 61.300 0.165 0.000 1.265 6 I CB 1.341 39.414 38.000 0.122 0.000 1.388 6 I HN 0.545 nan 8.210 nan 0.000 0.480 7 E N 4.676 124.955 120.200 0.131 0.000 2.379 7 E HA 0.122 4.472 4.350 -0.000 0.000 0.209 7 E C -0.504 176.145 176.600 0.082 0.000 1.284 7 E CA 0.003 56.466 56.400 0.105 0.000 1.333 7 E CB 0.035 29.792 29.700 0.094 0.000 1.307 7 E HN 0.237 nan 8.360 nan 0.000 0.441 8 L N -0.192 121.072 121.223 0.068 0.000 2.341 8 L HA 0.334 4.674 4.340 -0.000 0.000 0.267 8 L C 0.556 177.453 176.870 0.046 0.000 1.009 8 L CA -0.561 54.303 54.840 0.040 0.000 0.819 8 L CB 1.738 43.796 42.059 -0.002 0.000 1.323 8 L HN -0.180 nan 8.230 nan 0.000 0.425 9 T N 0.806 115.384 114.554 0.039 0.000 2.882 9 T HA 0.125 4.475 4.350 -0.000 0.000 0.287 9 T C 1.285 176.000 174.700 0.025 0.000 1.014 9 T CA -0.177 61.954 62.100 0.051 0.000 1.049 9 T CB 0.791 69.679 68.868 0.033 0.000 1.001 9 T HN 0.614 nan 8.240 nan 0.000 0.525 10 K N 1.404 121.819 120.400 0.026 0.000 2.044 10 K HA -0.192 4.128 4.320 -0.000 0.000 0.210 10 K C 2.161 178.630 176.600 -0.218 0.000 1.049 10 K CA 1.834 58.019 56.287 -0.170 0.000 0.927 10 K CB -0.058 32.147 32.500 -0.492 0.000 0.713 10 K HN 0.612 nan 8.250 nan 0.000 0.443 11 Q N 0.067 119.766 119.800 -0.169 0.000 2.050 11 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 11 Q C 2.292 178.259 176.000 -0.055 0.000 0.980 11 Q CA 1.693 57.419 55.803 -0.128 0.000 0.840 11 Q CB -0.013 28.662 28.738 -0.105 0.000 0.898 11 Q HN 0.424 nan 8.270 nan 0.000 0.424 12 Q N 0.426 120.211 119.800 -0.025 0.000 2.045 12 Q HA -0.209 4.131 4.340 -0.000 0.000 0.206 12 Q C 2.120 178.129 176.000 0.015 0.000 0.991 12 Q CA 1.530 57.335 55.803 0.004 0.000 0.851 12 Q CB -0.293 28.454 28.738 0.016 0.000 0.911 12 Q HN 0.386 nan 8.270 nan 0.000 0.418 13 I N 1.130 121.691 120.570 -0.014 0.000 2.143 13 I HA -0.348 3.822 4.170 -0.000 0.000 0.245 13 I C 2.036 178.212 176.117 0.097 0.000 1.068 13 I CA 1.543 62.822 61.300 -0.036 0.000 1.326 13 I CB -0.348 37.589 38.000 -0.105 0.000 1.028 13 I HN 0.279 nan 8.210 nan 0.000 0.412 14 E N 0.150 120.407 120.200 0.097 0.000 2.418 14 E HA -0.221 4.129 4.350 -0.000 0.000 0.197 14 E C 1.879 178.520 176.600 0.068 0.000 1.026 14 E CA 0.544 57.007 56.400 0.106 0.000 0.862 14 E CB -0.245 29.463 29.700 0.013 0.000 0.799 14 E HN 0.543 nan 8.360 nan 0.000 0.518 15 E N 1.577 121.807 120.200 0.050 0.000 2.338 15 E HA -0.085 4.265 4.350 -0.000 0.000 0.197 15 E C 0.170 176.804 176.600 0.056 0.000 1.007 15 E CA 0.485 56.909 56.400 0.040 0.000 0.849 15 E CB 0.253 29.970 29.700 0.029 0.000 0.774 15 E HN 0.111 nan 8.360 nan 0.000 0.506 16 A N 0.750 123.620 122.820 0.084 0.000 2.532 16 A HA 0.513 4.833 4.320 -0.000 0.000 0.290 16 A C -2.071 175.573 177.584 0.101 0.000 1.143 16 A CA -1.028 51.059 52.037 0.083 0.000 0.728 16 A CB 1.273 20.323 19.000 0.084 0.000 1.317 16 A HN -0.028 nan 8.150 nan 0.000 0.414 17 P HA -0.012 nan 4.420 nan 0.000 0.218 17 P C 0.504 177.853 177.300 0.082 0.000 1.149 17 P CA 1.950 65.092 63.100 0.069 0.000 0.817 17 P CB -0.113 31.611 31.700 0.039 0.000 0.785 18 T N -2.497 112.107 114.554 0.083 0.000 2.900 18 T HA 0.606 4.956 4.350 -0.000 0.000 0.303 18 T C -0.608 174.165 174.700 0.122 0.000 1.142 18 T CA -0.939 61.195 62.100 0.057 0.000 1.007 18 T CB 1.790 70.624 68.868 -0.056 0.000 1.156 18 T HN 0.037 nan 8.240 nan 0.000 0.490 19 F N -0.236 119.715 119.950 0.002 0.000 2.598 19 F HA 0.916 5.443 4.527 -0.000 0.000 0.327 19 F C -0.163 175.634 175.800 -0.004 0.000 1.057 19 F CA -1.141 56.865 58.000 0.011 0.000 0.957 19 F CB 1.522 40.539 39.000 0.029 0.000 1.278 19 F HN 0.863 nan 8.300 nan 0.000 0.484 20 S N 0.870 116.616 115.700 0.077 0.000 2.634 20 S HA 0.818 5.288 4.470 -0.000 0.000 0.296 20 S C -1.157 173.477 174.600 0.056 0.000 1.104 20 S CA -0.795 57.372 58.200 -0.055 0.000 0.920 20 S CB 1.724 64.904 63.200 -0.034 0.000 1.111 20 S HN 0.708 nan 8.310 nan 0.000 0.493 21 I N 2.189 122.745 120.570 -0.024 0.000 2.389 21 I HA 0.451 4.621 4.170 -0.000 0.000 0.288 21 I C -0.228 175.891 176.117 0.003 0.000 0.999 21 I CA -0.282 61.025 61.300 0.011 0.000 1.129 21 I CB 2.089 40.058 38.000 -0.052 0.000 1.288 21 I HN 0.927 nan 8.210 nan 0.000 0.444 22 T N 1.874 116.449 114.554 0.035 0.000 2.876 22 T HA 0.911 5.261 4.350 -0.000 0.000 0.289 22 T C 0.079 174.810 174.700 0.051 0.000 1.014 22 T CA -0.172 61.949 62.100 0.035 0.000 0.986 22 T CB 2.114 71.004 68.868 0.037 0.000 1.021 22 T HN 1.073 nan 8.240 nan 0.000 0.458 23 G N 2.101 110.932 108.800 0.053 0.000 2.460 23 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.207 23 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.207 23 G C 0.440 175.395 174.900 0.092 0.000 1.170 23 G CA 0.112 45.251 45.100 0.065 0.000 1.151 23 G HN 0.694 nan 8.290 nan 0.000 0.575 24 E N 0.357 120.622 120.200 0.110 0.000 2.051 24 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 24 E C 2.319 179.043 176.600 0.206 0.000 0.991 24 E CA 1.588 58.080 56.400 0.154 0.000 0.799 24 E CB -0.106 29.676 29.700 0.136 0.000 0.748 24 E HN 0.449 nan 8.360 nan 0.000 0.449 25 E N 0.464 120.768 120.200 0.174 0.000 2.058 25 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 25 E C 2.119 178.773 176.600 0.090 0.000 0.997 25 E CA 0.987 57.491 56.400 0.172 0.000 0.801 25 E CB -0.515 29.237 29.700 0.087 0.000 0.746 25 E HN 0.198 nan 8.360 nan 0.000 0.450 26 V N 0.451 120.399 119.914 0.056 0.000 2.252 26 V HA -0.345 3.775 4.120 -0.000 0.000 0.249 26 V C 2.230 178.366 176.094 0.070 0.000 1.056 26 V CA 2.765 65.078 62.300 0.021 0.000 1.022 26 V CB -0.569 31.266 31.823 0.020 0.000 0.641 26 V HN 0.454 nan 8.190 nan 0.000 0.445 27 H N -0.371 118.727 119.070 0.047 0.000 2.353 27 H HA -0.246 4.310 4.556 -0.000 0.000 0.298 27 H C 2.327 177.702 175.328 0.077 0.000 1.103 27 H CA 2.625 58.705 56.048 0.054 0.000 1.293 27 H CB -0.708 29.093 29.762 0.066 0.000 1.372 27 H HN 0.762 nan 8.280 nan 0.000 0.501 28 H N -0.085 118.924 119.070 -0.102 0.000 2.326 28 H HA -0.085 4.471 4.556 -0.000 0.000 0.301 28 H C 2.352 177.665 175.328 -0.025 0.000 1.081 28 H CA 1.869 57.875 56.048 -0.070 0.000 1.334 28 H CB -0.054 29.800 29.762 0.153 0.000 1.385 28 H HN 0.445 nan 8.280 nan 0.000 0.504 29 I N 0.060 120.637 120.570 0.012 0.000 2.202 29 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 29 I C 2.677 178.727 176.117 -0.111 0.000 1.091 29 I CA 0.862 62.123 61.300 -0.065 0.000 1.368 29 I CB -0.117 37.778 38.000 -0.174 0.000 1.058 29 I HN 0.059 nan 8.210 nan 0.000 0.410 30 V N 0.804 120.660 119.914 -0.097 0.000 2.273 30 V HA -0.153 3.967 4.120 -0.000 0.000 0.242 30 V C 2.031 178.067 176.094 -0.095 0.000 1.035 30 V CA 1.770 64.025 62.300 -0.075 0.000 1.013 30 V CB -0.702 31.105 31.823 -0.027 0.000 0.652 30 V HN 0.392 nan 8.190 nan 0.000 0.452 31 N N -0.005 118.610 118.700 -0.142 0.000 2.220 31 N HA 0.039 4.779 4.740 -0.000 0.000 0.182 31 N C 0.817 176.205 175.510 -0.203 0.000 1.023 31 N CA 0.648 53.611 53.050 -0.146 0.000 0.856 31 N CB -0.068 38.365 38.487 -0.090 0.000 0.997 31 N HN 0.285 nan 8.380 nan 0.000 0.429 37 E N -0.371 119.803 120.200 -0.044 0.000 2.502 37 E HA 0.389 4.739 4.350 -0.000 0.000 0.261 37 E C 1.411 177.986 176.600 -0.041 0.000 0.974 37 E CA 0.761 57.132 56.400 -0.048 0.000 0.936 37 E CB -0.729 28.944 29.700 -0.045 0.000 0.926 37 E HN 1.288 nan 8.360 nan 0.000 0.459 38 G N 2.052 110.825 108.800 -0.045 0.000 2.213 38 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.236 38 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.236 38 G C 0.292 175.173 174.900 -0.032 0.000 0.991 38 G CA 0.218 45.296 45.100 -0.037 0.000 0.629 38 G HN 0.749 nan 8.290 nan 0.000 0.517 39 D N 1.279 121.659 120.400 -0.033 0.000 2.357 39 D HA 0.462 5.102 4.640 -0.000 0.000 0.242 39 D C 0.763 177.050 176.300 -0.022 0.000 1.153 39 D CA 0.394 54.380 54.000 -0.022 0.000 0.918 39 D CB 0.523 41.312 40.800 -0.019 0.000 1.181 39 D HN 0.465 nan 8.370 nan 0.000 0.435 40 Q N 0.704 120.501 119.800 -0.005 0.000 2.274 40 Q HA 0.632 4.972 4.340 -0.000 0.000 0.260 40 Q C -0.122 175.895 176.000 0.029 0.000 0.974 40 Q CA -0.703 55.099 55.803 -0.001 0.000 0.876 40 Q CB 2.391 31.130 28.738 0.001 0.000 1.297 40 Q HN 0.490 nan 8.270 nan 0.000 0.446 41 I N -2.098 118.490 120.570 0.031 0.000 3.264 41 I HA 0.600 4.770 4.170 -0.000 0.000 0.315 41 I C -1.101 175.040 176.117 0.041 0.000 1.154 41 I CA -1.362 59.990 61.300 0.086 0.000 0.962 41 I CB 1.921 40.023 38.000 0.170 0.000 1.265 41 I HN 0.367 nan 8.210 nan 0.000 0.463 42 I N 2.341 122.928 120.570 0.028 0.000 2.404 42 I HA 0.445 4.615 4.170 -0.000 0.000 0.293 42 I C -0.681 175.379 176.117 -0.094 0.000 0.992 42 I CA -0.345 60.899 61.300 -0.094 0.000 1.149 42 I CB 1.470 39.312 38.000 -0.263 0.000 1.315 42 I HN 0.706 nan 8.210 nan 0.000 0.446 43 C N 4.830 124.068 119.300 -0.104 0.000 2.561 43 C HA 0.594 5.054 4.460 -0.000 0.000 0.319 43 C C 0.079 174.967 174.990 -0.171 0.000 1.198 43 C CA -0.827 58.134 59.018 -0.095 0.000 1.665 43 C CB 1.654 29.416 27.740 0.036 0.000 2.258 43 C HN 0.902 nan 8.230 nan 0.000 0.493 44 C N 3.561 122.710 119.300 -0.250 0.000 2.364 44 C HA 0.739 5.199 4.460 -0.000 0.000 0.324 44 C C 0.678 175.679 174.990 0.018 0.000 1.234 44 C CA -0.165 58.761 59.018 -0.154 0.000 1.417 44 C CB -0.091 27.435 27.740 -0.356 0.000 2.101 44 C HN 1.118 nan 8.230 nan 0.000 0.466 45 S N 4.591 120.373 115.700 0.136 0.000 2.617 45 S HA 0.140 4.610 4.470 -0.000 0.000 0.255 45 S C 0.907 175.602 174.600 0.157 0.000 1.318 45 S CA -0.063 58.229 58.200 0.152 0.000 0.978 45 S CB 0.455 63.785 63.200 0.218 0.000 0.961 45 S HN 0.878 nan 8.310 nan 0.000 0.582 46 Q N 0.520 120.400 119.800 0.133 0.000 2.226 46 Q HA -0.112 4.228 4.340 -0.000 0.000 0.204 46 Q C 0.987 177.039 176.000 0.086 0.000 0.975 46 Q CA 1.502 57.374 55.803 0.115 0.000 0.866 46 Q CB -0.449 28.342 28.738 0.088 0.000 0.915 46 Q HN 0.871 nan 8.270 nan 0.000 0.440 47 D N -1.042 119.412 120.400 0.090 0.000 2.349 47 D HA 0.060 4.700 4.640 -0.000 0.000 0.224 47 D C 1.093 177.299 176.300 -0.157 0.000 1.029 47 D CA 0.808 54.822 54.000 0.025 0.000 0.879 47 D CB 0.047 40.928 40.800 0.135 0.000 0.906 47 D HN 0.318 nan 8.370 nan 0.000 0.528 48 G N -0.365 108.386 108.800 -0.081 0.000 2.176 48 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.232 48 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.232 48 G C -0.139 174.614 174.900 -0.245 0.000 0.986 48 G CA -0.435 44.570 45.100 -0.159 0.000 0.643 48 G HN 0.305 nan 8.290 nan 0.000 0.522 49 F N 1.840 121.833 119.950 0.072 0.000 2.445 49 F HA 0.492 5.019 4.527 -0.000 0.000 0.359 49 F C 0.902 176.821 175.800 0.198 0.000 1.101 49 F CA -0.352 57.715 58.000 0.112 0.000 1.177 49 F CB 0.996 40.013 39.000 0.030 0.000 1.110 49 F HN 0.189 nan 8.300 nan 0.000 0.522 50 E N 2.604 122.991 120.200 0.311 0.000 2.331 50 E HA 0.636 4.986 4.350 -0.000 0.000 0.272 50 E C -1.046 175.676 176.600 0.203 0.000 1.036 50 E CA -0.504 55.992 56.400 0.160 0.000 0.864 50 E CB 0.959 30.695 29.700 0.060 0.000 1.035 50 E HN 0.725 nan 8.360 nan 0.000 0.408 51 A N 4.340 127.136 122.820 -0.039 0.000 2.515 51 A HA 0.413 4.733 4.320 -0.000 0.000 0.298 51 A C -1.139 176.313 177.584 -0.220 0.000 1.059 51 A CA -0.798 51.066 52.037 -0.288 0.000 0.698 51 A CB 1.525 20.008 19.000 -0.862 0.000 1.289 51 A HN 0.609 nan 8.150 nan 0.000 0.404 52 K N 0.745 121.019 120.400 -0.209 0.000 2.201 52 K HA 0.558 4.878 4.320 -0.000 0.000 0.278 52 K C -1.060 175.455 176.600 -0.141 0.000 1.027 52 K CA -0.211 56.001 56.287 -0.126 0.000 0.909 52 K CB 0.692 33.145 32.500 -0.079 0.000 1.062 52 K HN 0.779 nan 8.250 nan 0.000 0.465 53 C N 2.073 121.327 119.300 -0.077 0.000 2.719 53 C HA 0.469 4.929 4.460 -0.000 0.000 0.327 53 C C -0.411 174.543 174.990 -0.060 0.000 1.238 53 C CA -0.875 58.108 59.018 -0.058 0.000 1.727 53 C CB 1.456 29.204 27.740 0.014 0.000 2.256 53 C HN 0.809 nan 8.230 nan 0.000 0.489 54 E N 0.529 120.681 120.200 -0.080 0.000 2.210 54 E HA 0.556 4.906 4.350 -0.000 0.000 0.266 54 E C -1.497 175.038 176.600 -0.110 0.000 0.883 54 E CA -0.569 55.785 56.400 -0.076 0.000 0.761 54 E CB 0.924 30.586 29.700 -0.063 0.000 1.156 54 E HN 0.458 nan 8.360 nan 0.000 0.412 55 L N 4.469 125.633 121.223 -0.099 0.000 2.407 55 L HA 0.103 4.443 4.340 -0.000 0.000 0.282 55 L C 1.219 178.026 176.870 -0.105 0.000 1.110 55 L CA 0.852 55.618 54.840 -0.122 0.000 0.863 55 L CB 0.742 42.739 42.059 -0.104 0.000 1.207 55 L HN 0.738 nan 8.230 nan 0.000 0.454 56 Q N 1.919 121.644 119.800 -0.124 0.000 2.062 56 Q HA 0.013 4.353 4.340 -0.000 0.000 0.196 56 Q C 0.268 176.220 176.000 -0.081 0.000 0.967 56 Q CA 0.903 56.650 55.803 -0.094 0.000 0.832 56 Q CB 0.434 29.112 28.738 -0.101 0.000 0.899 56 Q HN 0.582 nan 8.270 nan 0.000 0.442 57 S N -0.098 115.545 115.700 -0.095 0.000 2.619 57 S HA 0.527 4.997 4.470 -0.000 0.000 0.280 57 S C -1.108 173.441 174.600 -0.084 0.000 1.150 57 S CA -0.798 57.356 58.200 -0.077 0.000 0.978 57 S CB 1.391 64.551 63.200 -0.067 0.000 1.041 57 S HN 0.248 nan 8.310 nan 0.000 0.485 58 V N 2.528 122.401 119.914 -0.068 0.000 2.667 58 V HA 1.044 5.164 4.120 -0.000 0.000 0.308 58 V C -0.105 175.961 176.094 -0.047 0.000 1.048 58 V CA -0.303 61.958 62.300 -0.065 0.000 0.928 58 V CB 1.086 32.871 31.823 -0.064 0.000 1.004 58 V HN 1.119 nan 8.190 nan 0.000 0.444 59 S N 2.103 117.779 115.700 -0.040 0.000 2.636 59 S HA 0.514 4.984 4.470 -0.000 0.000 0.268 59 S C -0.014 174.578 174.600 -0.013 0.000 1.159 59 S CA -0.555 57.631 58.200 -0.024 0.000 0.815 59 S CB 1.760 64.946 63.200 -0.023 0.000 1.130 59 S HN 0.745 nan 8.310 nan 0.000 0.471 60 K N 0.941 121.339 120.400 -0.003 0.000 2.643 60 K HA 0.147 4.467 4.320 -0.000 0.000 0.193 60 K C 0.145 176.756 176.600 0.018 0.000 1.027 60 K CA 1.547 57.841 56.287 0.012 0.000 1.033 60 K CB -0.611 31.896 32.500 0.012 0.000 0.827 60 K HN 0.698 nan 8.250 nan 0.000 0.500 61 D N -3.467 116.938 120.400 0.010 0.000 2.559 61 D HA 0.066 4.706 4.640 -0.000 0.000 0.431 61 D C -0.274 176.029 176.300 0.005 0.000 1.221 61 D CA -0.334 53.674 54.000 0.014 0.000 1.007 61 D CB -0.144 40.662 40.800 0.009 0.000 1.539 61 D HN -0.027 nan 8.370 nan 0.000 0.407 62 K N 0.461 120.856 120.400 -0.009 0.000 2.523 62 K HA 0.656 4.976 4.320 -0.000 0.000 0.257 62 K C -2.023 174.549 176.600 -0.047 0.000 0.932 62 K CA -0.846 55.428 56.287 -0.022 0.000 0.812 62 K CB 3.098 35.587 32.500 -0.019 0.000 1.326 62 K HN -0.103 nan 8.250 nan 0.000 0.433 63 V N 2.013 121.884 119.914 -0.071 0.000 2.569 63 V HA 0.295 4.415 4.120 -0.000 0.000 0.301 63 V C -0.827 175.169 176.094 -0.163 0.000 1.044 63 V CA -0.639 61.593 62.300 -0.114 0.000 0.874 63 V CB 2.097 33.839 31.823 -0.134 0.000 1.002 63 V HN 0.777 nan 8.190 nan 0.000 0.424 64 S N 3.615 119.210 115.700 -0.175 0.000 2.457 64 S HA 0.555 5.025 4.470 -0.000 0.000 0.289 64 S C -0.405 173.994 174.600 -0.335 0.000 1.163 64 S CA -0.346 57.711 58.200 -0.238 0.000 1.078 64 S CB 0.884 63.991 63.200 -0.155 0.000 0.987 64 S HN 0.804 nan 8.310 nan 0.000 0.482 65 C N 3.773 122.715 119.300 -0.596 0.000 2.493 65 C HA 0.711 5.171 4.460 -0.000 0.000 0.326 65 C C -0.409 174.235 174.990 -0.576 0.000 1.200 65 C CA -0.870 57.734 59.018 -0.690 0.000 1.739 65 C CB 0.922 28.021 27.740 -1.069 0.000 2.300 65 C HN 0.777 nan 8.230 nan 0.000 0.500 66 L N 3.648 124.714 121.223 -0.262 0.000 2.341 66 L HA 0.731 5.071 4.340 -0.000 0.000 0.278 66 L C -0.278 176.586 176.870 -0.011 0.000 1.005 66 L CA -0.150 54.643 54.840 -0.078 0.000 0.818 66 L CB 1.515 43.534 42.059 -0.067 0.000 1.259 66 L HN 0.578 nan 8.230 nan 0.000 0.418 67 V N 7.180 127.127 119.914 0.055 0.000 2.389 67 V HA 0.255 4.375 4.120 -0.000 0.000 0.264 67 V C 1.027 177.027 176.094 -0.157 0.000 1.049 67 V CA 0.098 62.320 62.300 -0.129 0.000 0.932 67 V CB 0.505 32.079 31.823 -0.415 0.000 1.011 67 V HN 0.868 nan 8.190 nan 0.000 0.475 68 I N 2.671 123.148 120.570 -0.155 0.000 3.603 68 I HA 0.518 4.688 4.170 -0.000 0.000 0.297 68 I C 0.632 176.674 176.117 -0.124 0.000 1.269 68 I CA 0.367 61.605 61.300 -0.104 0.000 1.361 68 I CB 0.093 38.051 38.000 -0.070 0.000 1.063 68 I HN 0.712 nan 8.210 nan 0.000 0.448 69 E N 0.386 120.444 120.200 -0.236 0.000 2.451 69 E HA 0.232 4.582 4.350 -0.000 0.000 0.295 69 E C -2.173 174.234 176.600 -0.322 0.000 0.966 69 E CA -0.600 55.682 56.400 -0.197 0.000 0.808 69 E CB 1.131 30.786 29.700 -0.076 0.000 1.242 69 E HN 0.253 nan 8.360 nan 0.000 0.412 70 W N 4.161 125.468 121.300 0.012 0.000 2.317 70 W HA 0.177 4.837 4.660 -0.000 0.000 0.327 70 W C 1.667 178.204 176.519 0.029 0.000 1.036 70 W CA -0.184 57.169 57.345 0.013 0.000 1.419 70 W CB 1.381 30.831 29.460 -0.016 0.000 1.253 70 W HN 0.650 nan 8.180 nan 0.000 0.392 71 T N -1.038 113.637 114.554 0.202 0.000 2.759 71 T HA -0.296 4.054 4.350 -0.000 0.000 0.269 71 T C 1.177 175.977 174.700 0.165 0.000 1.042 71 T CA 1.642 63.829 62.100 0.145 0.000 1.140 71 T CB -0.254 68.675 68.868 0.102 0.000 0.864 71 T HN 0.527 nan 8.240 nan 0.000 0.455 72 N N 0.296 119.130 118.700 0.224 0.000 2.878 72 N HA -0.114 4.626 4.740 -0.000 0.000 0.247 72 N C -1.004 174.591 175.510 0.143 0.000 1.021 72 N CA 1.031 54.198 53.050 0.195 0.000 0.873 72 N CB -1.279 37.294 38.487 0.144 0.000 1.128 72 N HN 0.597 nan 8.380 nan 0.000 0.571 73 E N 1.271 121.550 120.200 0.131 0.000 2.290 73 E HA 0.173 4.523 4.350 -0.000 0.000 0.277 73 E C 0.321 176.968 176.600 0.079 0.000 1.035 73 E CA 0.000 56.459 56.400 0.097 0.000 0.873 73 E CB 0.691 30.450 29.700 0.098 0.000 1.029 73 E HN 0.201 nan 8.360 nan 0.000 0.419 74 N N 3.262 121.997 118.700 0.058 0.000 2.491 74 N HA 0.172 4.912 4.740 -0.000 0.000 0.274 74 N C -0.494 175.039 175.510 0.039 0.000 1.023 74 N CA -0.295 52.775 53.050 0.033 0.000 0.902 74 N CB 0.709 39.199 38.487 0.005 0.000 1.267 74 N HN 0.241 nan 8.380 nan 0.000 0.503 75 R N 1.566 122.095 120.500 0.049 0.000 2.696 75 R HA 0.203 4.543 4.340 -0.000 0.000 0.355 75 R C -0.656 175.671 176.300 0.045 0.000 1.138 75 R CA -0.340 55.792 56.100 0.055 0.000 1.059 75 R CB 0.517 30.868 30.300 0.086 0.000 1.380 75 R HN 0.453 nan 8.270 nan 0.000 0.578 76 E N 1.279 121.497 120.200 0.029 0.000 2.191 76 E HA 0.191 4.541 4.350 -0.000 0.000 0.278 76 E C 0.016 176.625 176.600 0.015 0.000 0.972 76 E CA -0.664 55.750 56.400 0.024 0.000 0.804 76 E CB 1.763 31.475 29.700 0.020 0.000 1.110 76 E HN 0.135 nan 8.360 nan 0.000 0.394 77 L N 4.232 125.464 121.223 0.014 0.000 2.499 77 L HA -0.018 4.322 4.340 -0.000 0.000 0.281 77 L C -0.854 176.014 176.870 -0.002 0.000 1.234 77 L CA -0.827 54.017 54.840 0.007 0.000 0.839 77 L CB -0.040 42.024 42.059 0.009 0.000 1.104 77 L HN 0.368 nan 8.230 nan 0.000 0.500 78 P HA -0.023 nan 4.420 nan 0.000 0.233 78 P C -0.098 177.190 177.300 -0.020 0.000 1.167 78 P CA 1.015 64.106 63.100 -0.015 0.000 0.770 78 P CB -0.052 31.637 31.700 -0.017 0.000 0.837 79 I N -4.339 116.220 120.570 -0.018 0.000 2.740 79 I HA 0.504 4.674 4.170 -0.000 0.000 0.303 79 I C -0.323 175.779 176.117 -0.025 0.000 1.044 79 I CA -1.623 59.666 61.300 -0.019 0.000 1.064 79 I CB 2.355 40.348 38.000 -0.012 0.000 1.249 79 I HN -0.450 nan 8.210 nan 0.000 0.433 80 K N 3.925 124.302 120.400 -0.038 0.000 2.231 80 K HA 0.400 4.720 4.320 -0.000 0.000 0.275 80 K C -0.752 175.878 176.600 0.051 0.000 1.105 80 K CA -0.420 55.811 56.287 -0.092 0.000 0.931 80 K CB 1.385 33.772 32.500 -0.188 0.000 1.296 80 K HN 0.559 nan 8.250 nan 0.000 0.446 81 V N 4.087 124.006 119.914 0.008 0.000 2.398 81 V HA 0.374 4.494 4.120 -0.000 0.000 0.286 81 V C -1.255 174.813 176.094 -0.044 0.000 1.026 81 V CA -0.553 61.783 62.300 0.060 0.000 0.868 81 V CB 0.381 32.236 31.823 0.054 0.000 0.982 81 V HN 0.538 nan 8.190 nan 0.000 0.443 82 Y N 6.509 126.753 120.300 -0.094 0.000 2.335 82 Y HA 0.573 5.123 4.550 -0.000 0.000 0.339 82 Y C 0.353 176.176 175.900 -0.128 0.000 0.987 82 Y CA -1.077 56.938 58.100 -0.142 0.000 1.140 82 Y CB 1.568 39.919 38.460 -0.180 0.000 1.173 82 Y HN 0.451 nan 8.280 nan 0.000 0.486 83 I N 3.838 124.394 120.570 -0.024 0.000 2.304 83 I HA 0.310 4.480 4.170 -0.000 0.000 0.291 83 I C 0.228 176.485 176.117 0.234 0.000 1.018 83 I CA -0.766 60.622 61.300 0.146 0.000 1.260 83 I CB 0.476 38.529 38.000 0.090 0.000 1.390 83 I HN 0.625 nan 8.210 nan 0.000 0.475 84 A N 5.674 128.682 122.820 0.314 0.000 2.249 84 A HA 0.692 5.012 4.320 -0.000 0.000 0.314 84 A C -0.060 177.852 177.584 0.548 0.000 1.290 84 A CA -0.369 51.892 52.037 0.374 0.000 0.893 84 A CB 0.385 19.522 19.000 0.228 0.000 1.165 84 A HN 0.647 nan 8.150 nan 0.000 0.530 85 S N 1.798 117.700 115.700 0.337 0.000 2.596 85 S HA 0.571 5.041 4.470 -0.000 0.000 0.318 85 S C 0.403 174.762 174.600 -0.401 0.000 1.097 85 S CA -0.354 57.899 58.200 0.088 0.000 1.080 85 S CB 1.597 64.778 63.200 -0.031 0.000 0.991 85 S HN 1.147 nan 8.310 nan 0.000 0.471 86 G N 2.530 110.922 108.800 -0.680 0.000 2.313 86 G HA2 0.326 4.286 3.960 -0.000 0.000 0.250 86 G HA3 0.326 4.286 3.960 -0.000 0.000 0.250 86 G C -0.013 174.631 174.900 -0.426 0.000 1.281 86 G CA -0.476 44.012 45.100 -1.021 0.000 0.917 86 G HN 0.593 nan 8.290 nan 0.000 0.501 87 L N 5.327 126.349 121.223 -0.336 0.000 2.877 87 L HA -0.004 4.336 4.340 -0.000 0.000 0.287 87 L C -1.196 175.612 176.870 -0.104 0.000 1.112 87 L CA -0.167 54.584 54.840 -0.149 0.000 0.986 87 L CB -0.414 41.617 42.059 -0.047 0.000 1.384 87 L HN 0.411 nan 8.230 nan 0.000 0.460 88 P HA 0.289 nan 4.420 nan 0.000 0.281 88 P C -0.981 176.300 177.300 -0.032 0.000 1.281 88 P CA -0.927 62.135 63.100 -0.064 0.000 0.811 88 P CB 0.989 32.643 31.700 -0.078 0.000 1.154 89 K N -0.815 119.569 120.400 -0.027 0.000 2.109 89 K HA 0.625 4.945 4.320 -0.000 0.000 0.243 89 K C 0.746 177.339 176.600 -0.012 0.000 1.006 89 K CA -0.360 55.921 56.287 -0.011 0.000 0.917 89 K CB -0.136 32.356 32.500 -0.013 0.000 1.081 89 K HN 0.708 nan 8.250 nan 0.000 0.468 90 G N 1.403 110.204 108.800 0.003 0.000 2.527 90 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.268 90 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.268 90 G C -0.209 174.708 174.900 0.028 0.000 1.175 90 G CA 0.457 45.559 45.100 0.003 0.000 0.962 90 G HN 0.998 nan 8.290 nan 0.000 0.560 91 D N 0.323 120.734 120.400 0.018 0.000 2.463 91 D HA 0.230 4.870 4.640 -0.000 0.000 0.224 91 D C 1.495 177.816 176.300 0.036 0.000 1.174 91 D CA 0.380 54.410 54.000 0.050 0.000 0.829 91 D CB 0.205 41.038 40.800 0.055 0.000 0.993 91 D HN 0.639 nan 8.370 nan 0.000 0.497 92 K N 0.166 120.561 120.400 -0.009 0.000 2.057 92 K HA -0.020 4.300 4.320 -0.000 0.000 0.207 92 K C 1.974 178.561 176.600 -0.020 0.000 1.049 92 K CA 0.534 56.808 56.287 -0.021 0.000 0.931 92 K CB 0.052 32.512 32.500 -0.065 0.000 0.714 92 K HN 0.153 nan 8.250 nan 0.000 0.440 93 L N 1.530 122.692 121.223 -0.102 0.000 2.012 93 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 93 L C 2.085 178.774 176.870 -0.301 0.000 1.073 93 L CA 1.756 56.425 54.840 -0.285 0.000 0.748 93 L CB -0.326 41.435 42.059 -0.496 0.000 0.891 93 L HN 0.329 nan 8.230 nan 0.000 0.431 94 E N -1.108 119.012 120.200 -0.133 0.000 2.070 94 E HA -0.314 4.036 4.350 -0.000 0.000 0.197 94 E C 1.845 178.426 176.600 -0.032 0.000 1.004 94 E CA 1.914 58.282 56.400 -0.053 0.000 0.805 94 E CB -0.309 29.450 29.700 0.098 0.000 0.744 94 E HN 0.552 nan 8.360 nan 0.000 0.451 95 W N 1.310 122.524 121.300 -0.142 0.000 2.363 95 W HA -0.119 4.541 4.660 -0.000 0.000 0.296 95 W C 1.958 178.379 176.519 -0.163 0.000 1.212 95 W CA 1.233 58.504 57.345 -0.123 0.000 1.260 95 W CB -0.117 29.287 29.460 -0.093 0.000 1.131 95 W HN -0.009 nan 8.180 nan 0.000 0.530 96 I N -0.331 120.232 120.570 -0.012 0.000 2.202 96 I HA -0.332 3.838 4.170 -0.000 0.000 0.242 96 I C 2.190 178.104 176.117 -0.339 0.000 1.091 96 I CA 1.385 62.602 61.300 -0.138 0.000 1.368 96 I CB -0.674 37.223 38.000 -0.171 0.000 1.058 96 I HN -0.104 nan 8.210 nan 0.000 0.410 97 I N 0.226 120.430 120.570 -0.609 0.000 2.286 97 I HA -0.306 3.864 4.170 -0.000 0.000 0.248 97 I C 2.691 178.531 176.117 -0.462 0.000 1.115 97 I CA 1.342 62.039 61.300 -1.005 0.000 1.392 97 I CB -0.393 37.035 38.000 -0.952 0.000 1.065 97 I HN 0.380 nan 8.210 nan 0.000 0.418 98 Q N 1.261 120.868 119.800 -0.321 0.000 1.990 98 Q HA -0.190 4.150 4.340 -0.000 0.000 0.200 98 Q C 2.178 178.026 176.000 -0.253 0.000 0.980 98 Q CA 1.307 56.962 55.803 -0.245 0.000 0.832 98 Q CB 0.136 28.724 28.738 -0.250 0.000 0.897 98 Q HN 0.318 nan 8.270 nan 0.000 0.427 99 K N -0.216 119.951 120.400 -0.388 0.000 2.211 99 K HA -0.073 4.246 4.320 -0.000 0.000 0.203 99 K C 1.998 178.504 176.600 -0.156 0.000 1.050 99 K CA 1.067 57.127 56.287 -0.378 0.000 0.945 99 K CB -0.450 31.657 32.500 -0.654 0.000 0.732 99 K HN 0.377 nan 8.250 nan 0.000 0.451 100 G N 1.086 109.856 108.800 -0.050 0.000 2.418 100 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 100 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 100 G C 1.566 176.595 174.900 0.215 0.000 1.158 100 G CA 1.227 46.440 45.100 0.187 0.000 0.771 100 G HN 0.230 nan 8.290 nan 0.000 0.545 101 T N 0.900 115.566 114.554 0.187 0.000 2.737 101 T HA -0.036 4.314 4.350 -0.000 0.000 0.265 101 T C 2.183 176.903 174.700 0.033 0.000 1.038 101 T CA 1.428 63.596 62.100 0.112 0.000 1.144 101 T CB -0.194 68.717 68.868 0.072 0.000 0.866 101 T HN 0.469 nan 8.240 nan 0.000 0.434 102 E N 0.992 121.185 120.200 -0.011 0.000 2.097 102 E HA -0.115 4.235 4.350 -0.000 0.000 0.196 102 E C 1.611 178.204 176.600 -0.012 0.000 1.000 102 E CA 1.004 57.389 56.400 -0.026 0.000 0.804 102 E CB -0.331 29.322 29.700 -0.078 0.000 0.740 102 E HN 0.423 nan 8.360 nan 0.000 0.454 103 L N -0.409 120.806 121.223 -0.013 0.000 2.645 103 L HA 0.159 4.499 4.340 -0.000 0.000 0.235 103 L C 1.287 178.162 176.870 0.009 0.000 1.150 103 L CA 0.347 55.185 54.840 -0.003 0.000 0.911 103 L CB 0.161 42.216 42.059 -0.008 0.000 1.077 103 L HN 0.323 nan 8.230 nan 0.000 0.438 104 G N -0.615 108.190 108.800 0.007 0.000 2.176 104 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.232 104 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.232 104 G C 0.505 175.381 174.900 -0.042 0.000 0.986 104 G CA -0.174 44.925 45.100 -0.002 0.000 0.643 104 G HN 0.510 nan 8.290 nan 0.000 0.522 105 A N -0.207 122.561 122.820 -0.086 0.000 2.587 105 A HA 0.425 4.745 4.320 -0.000 0.000 0.235 105 A C 0.956 178.370 177.584 -0.283 0.000 1.044 105 A CA 1.768 53.646 52.037 -0.266 0.000 0.754 105 A CB 0.075 18.733 19.000 -0.569 0.000 0.968 105 A HN 1.231 nan 8.150 nan 0.000 0.509 106 H N 1.203 120.015 119.070 -0.430 0.000 2.465 106 H HA 0.475 5.031 4.556 -0.000 0.000 0.289 106 H C 0.483 175.497 175.328 -0.522 0.000 1.022 106 H CA 1.570 57.365 56.048 -0.422 0.000 1.340 106 H CB 0.194 29.682 29.762 -0.458 0.000 1.437 106 H HN 1.038 nan 8.280 nan 0.000 0.539 107 A N -0.671 121.712 122.820 -0.729 0.000 2.590 107 A HA 0.455 4.775 4.320 -0.000 0.000 0.294 107 A C -1.878 175.326 177.584 -0.633 0.000 1.046 107 A CA -0.709 50.972 52.037 -0.594 0.000 0.684 107 A CB 0.296 19.046 19.000 -0.418 0.000 1.279 107 A HN 0.155 nan 8.150 nan 0.000 0.415 108 F N 0.287 120.214 119.950 -0.039 0.000 2.520 108 F HA 0.706 5.233 4.527 0.000 0.000 0.322 108 F C 0.109 175.932 175.800 0.038 0.000 1.103 108 F CA -0.463 57.533 58.000 -0.008 0.000 0.926 108 F CB 2.149 41.101 39.000 -0.079 0.000 1.154 108 F HN 0.337 nan 8.300 nan 0.000 0.453 109 I N 5.002 125.697 120.570 0.209 0.000 2.595 109 I HA 0.264 4.434 4.170 -0.000 0.000 0.275 109 I C -2.554 173.647 176.117 0.139 0.000 1.092 109 I CA -2.026 59.321 61.300 0.079 0.000 1.145 109 I CB 1.183 39.159 38.000 -0.040 0.000 1.276 109 I HN 0.233 nan 8.210 nan 0.000 0.497 110 P HA 0.282 nan 4.420 nan 0.000 0.275 110 P C -0.960 176.481 177.300 0.236 0.000 1.227 110 P CA 0.076 63.225 63.100 0.082 0.000 0.781 110 P CB 0.556 32.239 31.700 -0.029 0.000 0.906 111 F N -0.866 119.150 119.950 0.110 0.000 2.626 111 F HA 0.642 5.169 4.527 0.000 0.000 0.311 111 F C -0.537 175.367 175.800 0.173 0.000 1.088 111 F CA -1.802 56.301 58.000 0.172 0.000 0.949 111 F CB 1.140 40.245 39.000 0.176 0.000 1.322 111 F HN 0.079 nan 8.300 nan 0.000 0.461 112 Q N 2.109 122.105 119.800 0.327 0.000 2.297 112 Q HA 0.631 4.971 4.340 -0.000 0.000 0.267 112 Q C -0.779 175.387 176.000 0.277 0.000 1.006 112 Q CA 0.178 56.100 55.803 0.198 0.000 0.896 112 Q CB 1.114 29.977 28.738 0.207 0.000 1.186 112 Q HN 0.970 nan 8.270 nan 0.000 0.392 113 A N 2.866 125.729 122.820 0.072 0.000 2.350 113 A HA 0.767 5.087 4.320 -0.000 0.000 0.318 113 A C 0.484 178.072 177.584 0.006 0.000 1.132 113 A CA -0.126 51.974 52.037 0.106 0.000 0.811 113 A CB 0.969 19.988 19.000 0.032 0.000 1.313 113 A HN 0.889 nan 8.150 nan 0.000 0.454 114 A N 0.128 122.911 122.820 -0.062 0.000 1.940 114 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 114 A C 1.845 179.407 177.584 -0.036 0.000 1.176 114 A CA 1.809 53.803 52.037 -0.072 0.000 0.631 114 A CB -0.314 18.611 19.000 -0.125 0.000 0.814 114 A HN 0.735 nan 8.150 nan 0.000 0.446 115 R N -0.070 120.413 120.500 -0.029 0.000 2.388 115 R HA 0.212 4.552 4.340 -0.000 0.000 0.247 115 R C -0.161 176.128 176.300 -0.018 0.000 0.931 115 R CA -0.028 56.061 56.100 -0.017 0.000 1.082 115 R CB 0.278 30.573 30.300 -0.009 0.000 1.135 115 R HN 0.277 nan 8.270 nan 0.000 0.525 116 S N 0.870 116.556 115.700 -0.022 0.000 2.465 116 S HA -0.014 4.456 4.470 -0.000 0.000 0.280 116 S C 1.319 175.914 174.600 -0.008 0.000 1.232 116 S CA -0.302 57.883 58.200 -0.025 0.000 1.066 116 S CB 1.307 64.486 63.200 -0.035 0.000 0.929 116 S HN 0.275 nan 8.310 nan 0.000 0.494 117 V N 3.105 123.014 119.914 -0.008 0.000 3.510 117 V HA 0.251 4.371 4.120 -0.000 0.000 0.270 117 V C 0.523 176.620 176.094 0.006 0.000 1.201 117 V CA 0.430 62.730 62.300 -0.001 0.000 1.166 117 V CB -0.415 31.405 31.823 -0.004 0.000 0.825 117 V HN 0.493 nan 8.190 nan 0.000 0.484 118 V N 0.411 120.332 119.914 0.012 0.000 2.864 118 V HA 0.734 4.854 4.120 -0.000 0.000 0.314 118 V C -0.471 175.641 176.094 0.031 0.000 1.073 118 V CA -0.816 61.497 62.300 0.023 0.000 0.956 118 V CB 2.360 34.203 31.823 0.032 0.000 1.023 118 V HN 0.534 nan 8.190 nan 0.000 0.435 119 K N 4.027 124.446 120.400 0.032 0.000 2.375 119 K HA 0.816 5.136 4.320 -0.000 0.000 0.249 119 K C -1.497 175.125 176.600 0.037 0.000 0.942 119 K CA -0.456 55.853 56.287 0.037 0.000 0.806 119 K CB 1.906 34.424 32.500 0.030 0.000 1.227 119 K HN 0.676 nan 8.250 nan 0.000 0.430 120 L N -0.365 120.885 121.223 0.045 0.000 2.513 120 L HA 0.642 4.982 4.340 -0.000 0.000 0.261 120 L C -1.211 175.681 176.870 0.036 0.000 0.945 120 L CA -1.018 53.844 54.840 0.036 0.000 0.848 120 L CB 1.947 44.029 42.059 0.038 0.000 1.334 120 L HN 0.637 nan 8.230 nan 0.000 0.407 121 D N 0.846 121.259 120.400 0.022 0.000 2.478 121 D HA 0.224 4.864 4.640 -0.000 0.000 0.274 121 D C 0.406 176.717 176.300 0.017 0.000 1.234 121 D CA -0.288 53.725 54.000 0.021 0.000 1.069 121 D CB 0.645 41.453 40.800 0.013 0.000 1.113 121 D HN 0.551 nan 8.370 nan 0.000 0.571 122 D N -0.741 119.669 120.400 0.015 0.000 2.103 122 D HA -0.182 4.458 4.640 -0.000 0.000 0.190 122 D C 1.720 178.018 176.300 -0.003 0.000 0.997 122 D CA 1.477 55.484 54.000 0.012 0.000 0.833 122 D CB -0.228 40.578 40.800 0.009 0.000 0.961 122 D HN 0.296 nan 8.370 nan 0.000 0.447 123 K N 0.997 121.392 120.400 -0.009 0.000 2.020 123 K HA -0.123 4.197 4.320 -0.000 0.000 0.212 123 K C 2.020 178.596 176.600 -0.039 0.000 1.050 123 K CA 1.319 57.594 56.287 -0.021 0.000 0.929 123 K CB 0.007 32.497 32.500 -0.017 0.000 0.714 123 K HN 0.028 nan 8.250 nan 0.000 0.443 124 K N -0.563 119.816 120.400 -0.035 0.000 2.026 124 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 124 K C 2.163 178.707 176.600 -0.093 0.000 1.048 124 K CA 1.234 57.486 56.287 -0.058 0.000 0.929 124 K CB -0.262 32.216 32.500 -0.037 0.000 0.713 124 K HN 0.201 nan 8.250 nan 0.000 0.439 125 A N 2.150 124.937 122.820 -0.055 0.000 1.917 125 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 125 A C 2.100 179.616 177.584 -0.113 0.000 1.182 125 A CA 1.945 53.946 52.037 -0.060 0.000 0.633 125 A CB -0.469 18.549 19.000 0.029 0.000 0.819 125 A HN 0.279 nan 8.150 nan 0.000 0.448 126 K N 0.381 120.737 120.400 -0.074 0.000 2.026 126 K HA -0.237 4.083 4.320 -0.000 0.000 0.208 126 K C 2.153 178.675 176.600 -0.130 0.000 1.048 126 K CA 1.954 58.197 56.287 -0.073 0.000 0.929 126 K CB -0.225 32.252 32.500 -0.038 0.000 0.713 126 K HN 0.590 nan 8.250 nan 0.000 0.439 127 K N 0.558 120.871 120.400 -0.144 0.000 2.097 127 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 127 K C 1.899 178.331 176.600 -0.280 0.000 1.050 127 K CA 1.413 57.603 56.287 -0.162 0.000 0.938 127 K CB -0.018 32.411 32.500 -0.120 0.000 0.718 127 K HN 0.001 nan 8.250 nan 0.000 0.442 128 K N 0.416 120.563 120.400 -0.422 0.000 2.057 128 K HA -0.036 4.284 4.320 -0.000 0.000 0.207 128 K C 2.411 178.290 176.600 -1.202 0.000 1.049 128 K CA 1.056 56.845 56.287 -0.830 0.000 0.931 128 K CB -0.047 31.890 32.500 -0.939 0.000 0.714 128 K HN 0.117 nan 8.250 nan 0.000 0.440 129 R N 1.416 121.482 120.500 -0.724 0.000 2.189 129 R HA -0.102 4.238 4.340 -0.000 0.000 0.218 129 R C 1.270 177.504 176.300 -0.110 0.000 1.074 129 R CA 1.187 57.119 56.100 -0.279 0.000 0.991 129 R CB 0.128 30.438 30.300 0.017 0.000 0.883 129 R HN 0.317 nan 8.270 nan 0.000 0.457 130 E N -0.362 119.744 120.200 -0.157 0.000 2.158 130 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 130 E C 1.990 178.555 176.600 -0.058 0.000 0.982 130 E CA 0.719 57.077 56.400 -0.070 0.000 0.823 130 E CB -0.012 29.648 29.700 -0.066 0.000 0.766 130 E HN 0.232 nan 8.360 nan 0.000 0.468 131 R N 0.231 120.647 120.500 -0.140 0.000 2.093 131 R HA -0.098 4.242 4.340 -0.000 0.000 0.224 131 R C 1.664 178.002 176.300 0.062 0.000 1.101 131 R CA 0.934 56.989 56.100 -0.074 0.000 0.979 131 R CB -0.050 30.169 30.300 -0.136 0.000 0.877 131 R HN 0.134 nan 8.270 nan 0.000 0.441 132 W N 1.089 122.369 121.300 -0.034 0.000 2.355 132 W HA -0.042 4.618 4.660 -0.000 0.000 0.309 132 W C 2.142 178.620 176.519 -0.068 0.000 1.206 132 W CA 1.343 58.649 57.345 -0.065 0.000 1.284 132 W CB -1.270 28.151 29.460 -0.064 0.000 1.145 132 W HN 0.117 nan 8.180 nan 0.000 0.502 133 T N 0.535 115.208 114.554 0.198 0.000 2.665 133 T HA -0.288 4.062 4.350 -0.000 0.000 0.268 133 T C 1.827 176.555 174.700 0.047 0.000 1.035 133 T CA 2.475 64.633 62.100 0.097 0.000 1.151 133 T CB -0.276 68.634 68.868 0.071 0.000 0.862 133 T HN 0.170 nan 8.240 nan 0.000 0.438 134 K N 0.680 121.106 120.400 0.045 0.000 2.097 134 K HA 0.003 4.323 4.320 -0.000 0.000 0.205 134 K C 2.183 178.794 176.600 0.018 0.000 1.050 134 K CA 1.230 57.531 56.287 0.024 0.000 0.938 134 K CB -0.319 32.194 32.500 0.023 0.000 0.718 134 K HN 0.326 nan 8.250 nan 0.000 0.442 135 I N 1.120 121.711 120.570 0.035 0.000 2.315 135 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 135 I C 2.501 178.599 176.117 -0.033 0.000 1.117 135 I CA 0.965 62.268 61.300 0.006 0.000 1.404 135 I CB -0.322 37.690 38.000 0.020 0.000 1.071 135 I HN 0.305 nan 8.210 nan 0.000 0.419 136 A N 0.911 123.710 122.820 -0.035 0.000 1.877 136 A HA -0.268 4.052 4.320 -0.000 0.000 0.216 136 A C 2.344 179.896 177.584 -0.053 0.000 1.186 136 A CA 2.009 54.020 52.037 -0.043 0.000 0.620 136 A CB -0.532 18.464 19.000 -0.006 0.000 0.822 136 A HN 0.312 nan 8.150 nan 0.000 0.443 137 K N -0.454 119.909 120.400 -0.061 0.000 2.044 137 K HA -0.223 4.097 4.320 -0.000 0.000 0.210 137 K C 2.163 178.740 176.600 -0.039 0.000 1.049 137 K CA 1.788 58.021 56.287 -0.090 0.000 0.927 137 K CB -0.145 32.316 32.500 -0.065 0.000 0.713 137 K HN 0.431 nan 8.250 nan 0.000 0.443 138 E N 0.311 120.497 120.200 -0.023 0.000 2.110 138 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 138 E C 1.723 178.321 176.600 -0.004 0.000 0.988 138 E CA 1.358 57.747 56.400 -0.018 0.000 0.804 138 E CB -0.118 29.570 29.700 -0.019 0.000 0.745 138 E HN 0.422 nan 8.360 nan 0.000 0.458 139 A N 0.866 123.677 122.820 -0.014 0.000 1.968 139 A HA 0.049 4.369 4.320 -0.000 0.000 0.217 139 A C 2.361 179.963 177.584 0.030 0.000 1.169 139 A CA 1.614 53.644 52.037 -0.012 0.000 0.638 139 A CB -0.439 18.532 19.000 -0.048 0.000 0.812 139 A HN 0.325 nan 8.150 nan 0.000 0.446 140 A N -0.089 122.753 122.820 0.037 0.000 1.929 140 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 140 A C 1.878 179.621 177.584 0.264 0.000 1.176 140 A CA 1.530 53.630 52.037 0.104 0.000 0.628 140 A CB -0.413 18.553 19.000 -0.056 0.000 0.816 140 A HN 0.601 nan 8.150 nan 0.000 0.444 141 E N -0.370 119.977 120.200 0.246 0.000 2.031 141 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 141 E C 2.253 178.947 176.600 0.157 0.000 0.994 141 E CA 1.396 57.904 56.400 0.179 0.000 0.800 141 E CB -0.120 29.603 29.700 0.038 0.000 0.752 141 E HN 0.533 nan 8.360 nan 0.000 0.447 142 Q N -0.080 119.790 119.800 0.117 0.000 2.172 142 Q HA -0.058 4.282 4.340 -0.000 0.000 0.200 142 Q C 2.173 178.253 176.000 0.133 0.000 0.964 142 Q CA 1.348 57.218 55.803 0.112 0.000 0.855 142 Q CB 0.031 28.787 28.738 0.031 0.000 0.918 142 Q HN 0.255 nan 8.270 nan 0.000 0.444 143 S N -1.609 114.175 115.700 0.142 0.000 2.575 143 S HA 0.025 4.495 4.470 -0.000 0.000 0.215 143 S C 0.253 175.004 174.600 0.251 0.000 0.966 143 S CA -0.408 57.857 58.200 0.108 0.000 0.911 143 S CB -0.304 62.931 63.200 0.059 0.000 0.780 143 S HN 0.405 nan 8.310 nan 0.000 0.514 144 Y N 1.066 121.386 120.300 0.033 0.000 3.892 144 Y HA -0.199 4.351 4.550 -0.000 0.000 0.231 144 Y C 0.589 176.531 175.900 0.071 0.000 1.266 144 Y CA -0.470 57.648 58.100 0.029 0.000 1.856 144 Y CB -1.308 37.155 38.460 0.005 0.000 1.578 144 Y HN 0.272 nan 8.280 nan 0.000 0.669 145 R N 0.451 121.098 120.500 0.245 0.000 2.738 145 R HA 0.041 4.381 4.340 -0.000 0.000 0.268 145 R C 0.740 177.186 176.300 0.244 0.000 1.062 145 R CA 0.258 56.481 56.100 0.206 0.000 1.158 145 R CB 0.329 30.727 30.300 0.164 0.000 1.046 145 R HN 0.394 nan 8.270 nan 0.000 0.493 146 N N 0.225 119.026 118.700 0.167 0.000 2.353 146 N HA 0.017 4.757 4.740 -0.000 0.000 0.185 146 N C -0.704 174.961 175.510 0.259 0.000 1.098 146 N CA 0.520 53.662 53.050 0.153 0.000 0.872 146 N CB 0.471 38.981 38.487 0.038 0.000 0.970 146 N HN 0.454 nan 8.380 nan 0.000 0.467 147 E N -0.912 119.417 120.200 0.215 0.000 2.375 147 E HA 0.310 4.660 4.350 -0.000 0.000 0.280 147 E C -1.464 174.999 176.600 -0.227 0.000 0.972 147 E CA -0.672 55.738 56.400 0.017 0.000 0.782 147 E CB 2.618 32.304 29.700 -0.023 0.000 1.229 147 E HN -0.263 nan 8.360 nan 0.000 0.439 148 V N 3.075 122.715 119.914 -0.456 0.000 2.407 148 V HA 0.330 4.450 4.120 -0.000 0.000 0.278 148 V C -2.109 173.820 176.094 -0.275 0.000 1.037 148 V CA -1.612 60.414 62.300 -0.456 0.000 0.900 148 V CB 0.721 32.204 31.823 -0.566 0.000 0.983 148 V HN 0.566 nan 8.190 nan 0.000 0.459 149 P HA 0.251 nan 4.420 nan 0.000 0.271 149 P C -0.437 176.804 177.300 -0.099 0.000 1.218 149 P CA -0.477 62.503 63.100 -0.199 0.000 0.780 149 P CB 0.558 32.212 31.700 -0.077 0.000 0.901 150 R N 2.028 122.449 120.500 -0.131 0.000 2.265 150 R HA 0.379 4.719 4.340 -0.000 0.000 0.314 150 R C -0.473 175.898 176.300 0.118 0.000 1.053 150 R CA -0.449 55.645 56.100 -0.011 0.000 0.931 150 R CB 0.313 30.599 30.300 -0.023 0.000 1.024 150 R HN 0.242 nan 8.270 nan 0.000 0.457 154 V N 0.953 121.096 119.914 0.381 0.000 2.506 154 V HA 0.152 4.272 4.120 -0.000 0.000 0.296 154 V C 0.096 176.450 176.094 0.432 0.000 1.004 154 V CA 0.386 62.924 62.300 0.397 0.000 1.150 154 V CB -0.336 31.677 31.823 0.317 0.000 0.911 154 V HN 0.414 nan 8.190 nan 0.000 0.476 155 H N 3.208 122.428 119.070 0.249 0.000 2.482 155 H HA 0.623 5.179 4.556 -0.000 0.000 0.344 155 H C 0.756 176.236 175.328 0.254 0.000 1.151 155 H CA 0.097 56.278 56.048 0.221 0.000 1.300 155 H CB 1.529 31.416 29.762 0.208 0.000 1.494 155 H HN 1.035 nan 8.280 nan 0.000 0.542 156 S N 1.353 117.228 115.700 0.292 0.000 2.624 156 S HA 0.048 4.518 4.470 -0.000 0.000 0.263 156 S C 1.269 176.066 174.600 0.329 0.000 1.287 156 S CA -0.604 57.760 58.200 0.274 0.000 0.990 156 S CB 0.471 63.772 63.200 0.169 0.000 0.950 156 S HN 0.633 nan 8.310 nan 0.000 0.561 157 F N 1.026 121.080 119.950 0.173 0.000 2.113 157 F HA -0.080 4.447 4.527 -0.000 0.000 0.297 157 F C 2.852 178.662 175.800 0.016 0.000 1.103 157 F CA 1.782 59.831 58.000 0.082 0.000 1.248 157 F CB -0.297 38.758 39.000 0.093 0.000 0.999 157 F HN 0.624 nan 8.300 nan 0.000 0.475 158 Q N 0.767 120.647 119.800 0.134 0.000 2.047 158 Q HA -0.325 4.015 4.340 -0.000 0.000 0.211 158 Q C 2.176 178.138 176.000 -0.064 0.000 1.005 158 Q CA 2.638 58.449 55.803 0.013 0.000 0.866 158 Q CB -0.735 28.043 28.738 0.068 0.000 0.938 158 Q HN 0.603 nan 8.270 nan 0.000 0.414 159 Q N -0.094 119.703 119.800 -0.005 0.000 2.152 159 Q HA -0.200 4.140 4.340 -0.000 0.000 0.206 159 Q C 2.160 178.184 176.000 0.040 0.000 0.985 159 Q CA 1.343 57.143 55.803 -0.004 0.000 0.863 159 Q CB -0.252 28.465 28.738 -0.035 0.000 0.904 159 Q HN 0.266 nan 8.270 nan 0.000 0.422 160 L N 0.314 121.519 121.223 -0.029 0.000 2.017 160 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 160 L C 1.937 178.652 176.870 -0.258 0.000 1.073 160 L CA 1.504 56.242 54.840 -0.170 0.000 0.745 160 L CB -0.570 41.185 42.059 -0.507 0.000 0.894 160 L HN 0.151 nan 8.230 nan 0.000 0.432 161 L N -0.119 120.868 121.223 -0.393 0.000 2.012 161 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 161 L C 2.714 179.498 176.870 -0.144 0.000 1.073 161 L CA 1.856 56.510 54.840 -0.311 0.000 0.748 161 L CB -1.449 40.414 42.059 -0.325 0.000 0.891 161 L HN 0.503 nan 8.230 nan 0.000 0.431 162 Q N -0.691 119.050 119.800 -0.098 0.000 2.181 162 Q HA -0.156 4.184 4.340 -0.000 0.000 0.205 162 Q C 0.874 176.857 176.000 -0.028 0.000 0.980 162 Q CA 0.932 56.703 55.803 -0.052 0.000 0.862 162 Q CB -0.152 28.562 28.738 -0.039 0.000 0.905 162 Q HN 0.542 nan 8.270 nan 0.000 0.429 166 D N 0.030 120.233 120.400 -0.328 0.000 2.378 166 D HA 0.211 4.851 4.640 -0.000 0.000 0.222 166 D C -0.143 175.644 176.300 -0.855 0.000 0.980 166 D CA 0.535 54.162 54.000 -0.623 0.000 0.907 166 D CB -0.059 40.235 40.800 -0.843 0.000 0.899 166 D HN 0.565 nan 8.370 nan 0.000 0.527 167 F N 0.180 120.038 119.950 -0.153 0.000 2.492 167 F HA 0.243 4.770 4.527 -0.000 0.000 0.327 167 F C 1.525 177.268 175.800 -0.096 0.000 1.079 167 F CA -1.114 56.797 58.000 -0.150 0.000 0.967 167 F CB 1.337 40.231 39.000 -0.176 0.000 1.169 167 F HN -0.346 nan 8.300 nan 0.000 0.472 168 D N 0.972 121.425 120.400 0.090 0.000 2.117 168 D HA -0.071 4.569 4.640 -0.000 0.000 0.197 168 D C 0.248 176.575 176.300 0.045 0.000 0.987 168 D CA 1.680 55.703 54.000 0.038 0.000 0.829 168 D CB 0.170 40.984 40.800 0.022 0.000 0.961 168 D HN 0.401 nan 8.370 nan 0.000 0.460 169 K N -1.540 118.901 120.400 0.068 0.000 2.536 169 K HA 0.440 4.760 4.320 -0.000 0.000 0.269 169 K C -1.654 174.953 176.600 0.011 0.000 0.965 169 K CA -0.568 55.736 56.287 0.029 0.000 0.860 169 K CB 3.468 35.968 32.500 0.001 0.000 1.423 169 K HN -0.009 nan 8.250 nan 0.000 0.438 170 C N 2.498 121.787 119.300 -0.019 0.000 2.505 170 C HA 0.651 5.111 4.460 -0.000 0.000 0.342 170 C C -1.136 173.828 174.990 -0.043 0.000 1.121 170 C CA -0.523 58.454 59.018 -0.069 0.000 1.306 170 C CB 0.349 28.039 27.740 -0.083 0.000 1.897 170 C HN 0.636 nan 8.230 nan 0.000 0.446 171 V N 7.567 127.461 119.914 -0.034 0.000 2.472 171 V HA 0.800 4.920 4.120 -0.000 0.000 0.290 171 V C -0.666 175.387 176.094 -0.068 0.000 1.037 171 V CA -0.087 62.217 62.300 0.007 0.000 0.908 171 V CB 1.897 33.800 31.823 0.132 0.000 0.985 171 V HN 0.724 nan 8.190 nan 0.000 0.454 172 V N 7.059 126.940 119.914 -0.055 0.000 2.311 172 V HA 0.596 4.716 4.120 -0.000 0.000 0.275 172 V C 0.771 176.810 176.094 -0.091 0.000 1.022 172 V CA -0.140 62.104 62.300 -0.094 0.000 0.830 172 V CB 0.961 32.754 31.823 -0.050 0.000 1.012 172 V HN 1.167 nan 8.190 nan 0.000 0.452 173 A N 5.741 128.409 122.820 -0.252 0.000 2.475 173 A HA 0.596 4.916 4.320 -0.000 0.000 0.293 173 A C -0.738 176.861 177.584 0.025 0.000 1.252 173 A CA 0.258 52.174 52.037 -0.201 0.000 0.920 173 A CB -0.368 18.395 19.000 -0.395 0.000 1.125 173 A HN 0.877 nan 8.150 nan 0.000 0.528 174 Y N 0.572 120.816 120.300 -0.094 0.000 2.725 174 Y HA 0.598 5.148 4.550 -0.000 0.000 0.333 174 Y C -0.184 175.689 175.900 -0.044 0.000 1.242 174 Y CA 0.352 58.423 58.100 -0.049 0.000 1.059 174 Y CB 0.500 38.943 38.460 -0.029 0.000 1.306 174 Y HN 0.830 nan 8.280 nan 0.000 0.454 185 A N 0.725 123.610 122.820 0.108 0.000 2.066 185 A HA 0.107 4.427 4.320 -0.000 0.000 0.218 185 A C 1.531 179.195 177.584 0.133 0.000 1.157 185 A CA 1.020 53.116 52.037 0.098 0.000 0.670 185 A CB -0.510 18.540 19.000 0.082 0.000 0.804 185 A HN 0.635 nan 8.150 nan 0.000 0.453 186 F N 2.233 122.205 119.950 0.037 0.000 2.025 186 F HA -0.299 4.228 4.527 -0.000 0.000 0.297 186 F C 2.822 178.656 175.800 0.056 0.000 1.132 186 F CA 2.207 60.238 58.000 0.052 0.000 1.191 186 F CB -0.631 38.419 39.000 0.083 0.000 0.963 186 F HN 0.322 nan 8.300 nan 0.000 0.481 187 S N 0.721 116.483 115.700 0.103 0.000 2.359 187 S HA -0.254 4.216 4.470 -0.000 0.000 0.224 187 S C 2.308 176.877 174.600 -0.051 0.000 1.035 187 S CA 1.170 59.375 58.200 0.008 0.000 1.018 187 S CB -1.509 61.747 63.200 0.094 0.000 0.876 187 S HN 0.515 nan 8.310 nan 0.000 0.448 188 A N 2.117 124.932 122.820 -0.009 0.000 1.883 188 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 188 A C 2.303 179.854 177.584 -0.055 0.000 1.186 188 A CA 1.831 53.857 52.037 -0.019 0.000 0.624 188 A CB -0.851 18.153 19.000 0.007 0.000 0.822 188 A HN 0.711 nan 8.150 nan 0.000 0.444 189 I N -1.536 118.983 120.570 -0.084 0.000 2.406 189 I HA -0.065 4.105 4.170 -0.000 0.000 0.249 189 I C 1.891 177.908 176.117 -0.167 0.000 1.122 189 I CA 1.478 62.715 61.300 -0.104 0.000 1.431 189 I CB -0.297 37.656 38.000 -0.078 0.000 1.087 189 I HN 0.016 nan 8.210 nan 0.000 0.424 190 V N 1.609 121.350 119.914 -0.288 0.000 2.358 190 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 190 V C 2.845 178.844 176.094 -0.159 0.000 1.047 190 V CA 1.952 64.076 62.300 -0.292 0.000 1.035 190 V CB -1.231 30.300 31.823 -0.485 0.000 0.658 190 V HN 0.735 nan 8.190 nan 0.000 0.452 191 S N 0.587 116.213 115.700 -0.123 0.000 2.453 191 S HA -0.139 4.331 4.470 -0.000 0.000 0.231 191 S C 2.000 176.563 174.600 -0.061 0.000 1.005 191 S CA 1.275 59.429 58.200 -0.076 0.000 0.949 191 S CB -0.416 62.752 63.200 -0.054 0.000 0.774 191 S HN 0.681 nan 8.310 nan 0.000 0.510 192 S N 0.793 116.456 115.700 -0.062 0.000 2.501 192 S HA 0.274 4.744 4.470 -0.000 0.000 0.220 192 S C 0.544 175.118 174.600 -0.043 0.000 0.997 192 S CA -0.555 57.618 58.200 -0.045 0.000 0.919 192 S CB -0.667 62.510 63.200 -0.039 0.000 0.778 192 S HN 0.504 nan 8.310 nan 0.000 0.523 193 L N 3.003 124.194 121.223 -0.052 0.000 2.410 193 L HA 0.372 4.712 4.340 -0.000 0.000 0.273 193 L C -2.214 174.635 176.870 -0.034 0.000 1.152 193 L CA -1.920 52.896 54.840 -0.040 0.000 0.855 193 L CB 0.302 42.335 42.059 -0.043 0.000 1.129 193 L HN 0.171 nan 8.230 nan 0.000 0.463 194 P HA 0.075 nan 4.420 nan 0.000 0.274 194 P C -0.831 176.456 177.300 -0.023 0.000 1.231 194 P CA -0.691 62.395 63.100 -0.024 0.000 0.790 194 P CB 0.528 32.215 31.700 -0.020 0.000 0.951 195 K N 1.482 121.868 120.400 -0.022 0.000 2.484 195 K HA 0.157 4.477 4.320 -0.000 0.000 0.280 195 K C 0.943 177.530 176.600 -0.022 0.000 1.013 195 K CA 0.930 57.204 56.287 -0.022 0.000 1.029 195 K CB -0.790 31.699 32.500 -0.020 0.000 0.902 195 K HN 0.784 nan 8.250 nan 0.000 0.481 196 G N 2.212 110.997 108.800 -0.025 0.000 2.176 196 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.253 196 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.253 196 G C 0.001 174.885 174.900 -0.026 0.000 0.979 196 G CA 0.396 45.478 45.100 -0.030 0.000 0.641 196 G HN 0.959 nan 8.290 nan 0.000 0.530 197 S N -0.094 115.596 115.700 -0.016 0.000 2.617 197 S HA 0.715 5.185 4.470 -0.000 0.000 0.269 197 S C 0.299 174.915 174.600 0.026 0.000 1.292 197 S CA 0.606 58.805 58.200 -0.002 0.000 1.010 197 S CB 1.863 65.061 63.200 -0.004 0.000 0.944 197 S HN 1.814 nan 8.310 nan 0.000 0.536 198 S N 1.980 117.721 115.700 0.069 0.000 2.437 198 S HA 0.623 5.093 4.470 -0.000 0.000 0.305 198 S C -0.838 173.885 174.600 0.205 0.000 1.109 198 S CA -0.856 57.452 58.200 0.180 0.000 1.099 198 S CB 0.783 64.123 63.200 0.234 0.000 1.004 198 S HN 0.837 nan 8.310 nan 0.000 0.475 199 L N 3.830 125.159 121.223 0.177 0.000 2.322 199 L HA 0.746 5.086 4.340 -0.000 0.000 0.281 199 L C -1.111 175.730 176.870 -0.048 0.000 1.014 199 L CA -0.984 53.895 54.840 0.065 0.000 0.815 199 L CB 1.574 43.657 42.059 0.039 0.000 1.247 199 L HN 0.859 nan 8.230 nan 0.000 0.421 200 L N 6.227 127.288 121.223 -0.270 0.000 2.317 200 L HA 0.674 5.014 4.340 -0.000 0.000 0.281 200 L C -1.074 175.685 176.870 -0.184 0.000 1.024 200 L CA 0.003 54.567 54.840 -0.460 0.000 0.810 200 L CB 1.162 42.690 42.059 -0.887 0.000 1.240 200 L HN 0.577 nan 8.230 nan 0.000 0.427 201 I N 6.182 126.699 120.570 -0.089 0.000 2.468 201 I HA 0.422 4.592 4.170 -0.000 0.000 0.285 201 I C -0.858 175.182 176.117 -0.129 0.000 1.039 201 I CA -0.945 60.311 61.300 -0.074 0.000 1.074 201 I CB 1.917 39.971 38.000 0.090 0.000 1.228 201 I HN 0.431 nan 8.210 nan 0.000 0.436 202 V N 5.875 125.616 119.914 -0.287 0.000 2.555 202 V HA 0.650 4.770 4.120 -0.000 0.000 0.302 202 V C -1.423 174.507 176.094 -0.273 0.000 1.038 202 V CA -0.217 62.022 62.300 -0.102 0.000 0.887 202 V CB 1.672 33.468 31.823 -0.045 0.000 0.991 202 V HN 0.494 nan 8.190 nan 0.000 0.434 203 F N 3.986 124.069 119.950 0.221 0.000 2.532 203 F HA 0.852 5.379 4.527 -0.000 0.000 0.321 203 F C 0.991 176.905 175.800 0.190 0.000 1.089 203 F CA -0.034 58.065 58.000 0.166 0.000 0.926 203 F CB 2.190 41.252 39.000 0.104 0.000 1.168 203 F HN 0.837 nan 8.300 nan 0.000 0.459 204 G N 1.578 110.556 108.800 0.296 0.000 2.557 204 G HA2 0.602 4.562 3.960 -0.000 0.000 0.292 204 G HA3 0.602 4.562 3.960 -0.000 0.000 0.292 204 G C -2.651 172.307 174.900 0.098 0.000 1.237 204 G CA -1.417 43.797 45.100 0.190 0.000 0.978 204 G HN 0.347 nan 8.290 nan 0.000 0.498 205 P HA 0.247 nan 4.420 nan 0.000 0.307 205 P C 0.279 177.584 177.300 0.008 0.000 1.306 205 P CA -0.272 62.818 63.100 -0.017 0.000 0.742 205 P CB 1.044 32.717 31.700 -0.046 0.000 1.349 206 E N -0.126 120.068 120.200 -0.010 0.000 2.086 206 E HA -0.137 4.213 4.350 -0.000 0.000 0.200 206 E C 1.990 178.594 176.600 0.006 0.000 1.012 206 E CA 2.177 58.572 56.400 -0.007 0.000 0.812 206 E CB -1.404 28.284 29.700 -0.020 0.000 0.743 206 E HN 0.680 nan 8.360 nan 0.000 0.453 207 G N -0.604 108.200 108.800 0.007 0.000 3.210 207 G HA2 0.334 4.294 3.960 -0.000 0.000 0.220 207 G HA3 0.334 4.294 3.960 -0.000 0.000 0.220 207 G C 0.613 175.534 174.900 0.035 0.000 1.200 207 G CA 0.159 45.267 45.100 0.014 0.000 0.834 207 G HN 0.508 nan 8.290 nan 0.000 0.524 208 G N -0.679 108.154 108.800 0.055 0.000 2.888 208 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.441 208 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.441 208 G C -0.137 174.817 174.900 0.090 0.000 1.461 208 G CA -0.466 44.694 45.100 0.100 0.000 0.897 208 G HN 0.551 nan 8.290 nan 0.000 0.547 209 L N 0.699 121.992 121.223 0.116 0.000 2.399 209 L HA 0.614 4.954 4.340 -0.000 0.000 0.266 209 L C 1.636 178.490 176.870 -0.027 0.000 1.114 209 L CA -0.126 54.728 54.840 0.024 0.000 0.804 209 L CB 1.344 43.385 42.059 -0.030 0.000 1.146 209 L HN 1.037 nan 8.230 nan 0.000 0.451 210 T N -2.811 111.685 114.554 -0.096 0.000 2.902 210 T HA 0.218 4.568 4.350 -0.000 0.000 0.280 210 T C 0.824 175.441 174.700 -0.137 0.000 0.992 210 T CA -0.682 61.369 62.100 -0.082 0.000 1.015 210 T CB 1.260 70.072 68.868 -0.093 0.000 1.044 210 T HN 0.653 nan 8.240 nan 0.000 0.520 211 E N 0.622 120.787 120.200 -0.058 0.000 2.058 211 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 211 E C 2.454 179.008 176.600 -0.076 0.000 0.997 211 E CA 1.403 57.773 56.400 -0.050 0.000 0.801 211 E CB -0.474 29.236 29.700 0.016 0.000 0.746 211 E HN 0.802 nan 8.360 nan 0.000 0.450 212 A N 1.139 123.921 122.820 -0.063 0.000 1.902 212 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 212 A C 1.932 179.478 177.584 -0.064 0.000 1.181 212 A CA 1.711 53.717 52.037 -0.052 0.000 0.623 212 A CB -0.480 18.491 19.000 -0.049 0.000 0.818 212 A HN 0.181 nan 8.150 nan 0.000 0.443 213 E N -0.420 119.693 120.200 -0.145 0.000 2.077 213 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 213 E C 1.975 178.596 176.600 0.036 0.000 0.989 213 E CA 1.399 57.720 56.400 -0.132 0.000 0.800 213 E CB -0.254 29.233 29.700 -0.356 0.000 0.746 213 E HN 0.428 nan 8.360 nan 0.000 0.452 214 V N 1.570 121.398 119.914 -0.143 0.000 2.343 214 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 214 V C 2.029 178.079 176.094 -0.072 0.000 1.051 214 V CA 1.881 64.064 62.300 -0.195 0.000 1.036 214 V CB -0.587 30.948 31.823 -0.480 0.000 0.654 214 V HN 0.251 nan 8.190 nan 0.000 0.451 215 E N 0.660 120.834 120.200 -0.043 0.000 2.058 215 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 215 E C 2.412 179.022 176.600 0.017 0.000 0.997 215 E CA 1.450 57.846 56.400 -0.007 0.000 0.801 215 E CB -0.300 29.401 29.700 0.001 0.000 0.746 215 E HN 0.583 nan 8.360 nan 0.000 0.450 216 R N 0.732 121.267 120.500 0.059 0.000 2.120 216 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 216 R C 2.413 178.722 176.300 0.016 0.000 1.123 216 R CA 0.929 57.074 56.100 0.074 0.000 0.975 216 R CB -0.796 29.623 30.300 0.197 0.000 0.866 216 R HN 0.248 nan 8.270 nan 0.000 0.446 217 L N 1.296 122.529 121.223 0.017 0.000 2.095 217 L HA -0.088 4.252 4.340 -0.000 0.000 0.204 217 L C 2.738 179.582 176.870 -0.044 0.000 1.080 217 L CA 1.758 56.567 54.840 -0.051 0.000 0.759 217 L CB -0.859 41.171 42.059 -0.049 0.000 0.914 217 L HN 0.286 nan 8.230 nan 0.000 0.439 218 T N -1.987 112.551 114.554 -0.026 0.000 2.881 218 T HA -0.219 4.131 4.350 -0.000 0.000 0.270 218 T C 1.398 176.090 174.700 -0.014 0.000 1.068 218 T CA 1.287 63.377 62.100 -0.016 0.000 1.131 218 T CB -0.506 68.359 68.868 -0.004 0.000 0.871 218 T HN 0.607 nan 8.240 nan 0.000 0.479 219 E N 0.378 120.570 120.200 -0.014 0.000 2.494 219 E HA 0.018 4.368 4.350 -0.000 0.000 0.193 219 E C 1.356 177.944 176.600 -0.021 0.000 1.074 219 E CA 0.039 56.432 56.400 -0.012 0.000 0.867 219 E CB -0.002 29.695 29.700 -0.005 0.000 0.924 219 E HN 0.361 nan 8.360 nan 0.000 0.502 220 Q N 0.507 120.288 119.800 -0.032 0.000 2.139 220 Q HA 0.084 4.424 4.340 -0.000 0.000 0.219 220 Q C -0.516 175.465 176.000 -0.031 0.000 0.805 220 Q CA 0.074 55.853 55.803 -0.040 0.000 1.024 220 Q CB 0.949 29.648 28.738 -0.066 0.000 1.163 220 Q HN 0.260 nan 8.270 nan 0.000 0.485 221 D N -0.893 119.492 120.400 -0.024 0.000 2.954 221 D HA -0.117 4.523 4.640 -0.000 0.000 0.200 221 D C 0.479 176.768 176.300 -0.019 0.000 1.022 221 D CA 1.185 55.175 54.000 -0.016 0.000 1.003 221 D CB -1.223 39.570 40.800 -0.011 0.000 1.073 221 D HN 0.398 nan 8.370 nan 0.000 0.438 222 G N 0.588 109.369 108.800 -0.032 0.000 2.365 222 G HA2 0.401 4.361 3.960 -0.000 0.000 0.249 222 G HA3 0.401 4.361 3.960 -0.000 0.000 0.249 222 G C 0.356 175.247 174.900 -0.014 0.000 1.288 222 G CA -0.138 44.940 45.100 -0.037 0.000 0.887 222 G HN 0.122 nan 8.290 nan 0.000 0.524 223 V N 3.273 123.186 119.914 -0.001 0.000 2.350 223 V HA 0.268 4.388 4.120 -0.000 0.000 0.276 223 V C 0.886 177.001 176.094 0.036 0.000 1.028 223 V CA -0.709 61.603 62.300 0.020 0.000 0.860 223 V CB 0.820 32.660 31.823 0.028 0.000 0.990 223 V HN 0.996 nan 8.190 nan 0.000 0.453 224 T N 2.084 116.667 114.554 0.049 0.000 2.928 224 T HA 0.301 4.651 4.350 -0.000 0.000 0.305 224 T C -0.105 174.640 174.700 0.076 0.000 1.035 224 T CA -0.388 61.760 62.100 0.080 0.000 1.145 224 T CB 0.093 69.048 68.868 0.145 0.000 0.963 224 T HN 0.687 nan 8.240 nan 0.000 0.545 225 C N 2.616 121.955 119.300 0.064 0.000 2.797 225 C HA 0.844 5.304 4.460 -0.000 0.000 0.306 225 C C 0.999 175.982 174.990 -0.011 0.000 1.207 225 C CA -1.119 57.937 59.018 0.063 0.000 1.507 225 C CB 1.400 29.233 27.740 0.155 0.000 2.028 225 C HN 1.264 nan 8.230 nan 0.000 0.475 226 G N 0.659 109.442 108.800 -0.027 0.000 2.420 226 G HA2 0.543 4.503 3.960 -0.000 0.000 0.284 226 G HA3 0.543 4.503 3.960 -0.000 0.000 0.284 226 G C -0.025 174.777 174.900 -0.164 0.000 1.177 226 G CA -0.420 44.625 45.100 -0.093 0.000 0.841 226 G HN 0.820 nan 8.290 nan 0.000 0.527 227 L N 1.813 122.877 121.223 -0.265 0.000 2.848 227 L HA 0.396 4.736 4.340 -0.000 0.000 0.240 227 L C 1.140 177.662 176.870 -0.580 0.000 1.232 227 L CA 0.426 54.977 54.840 -0.481 0.000 1.031 227 L CB -0.672 41.047 42.059 -0.566 0.000 1.338 227 L HN 0.971 nan 8.230 nan 0.000 0.509 228 G N 0.481 109.117 108.800 -0.273 0.000 2.423 228 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.684 228 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.684 228 G C -2.419 172.402 174.900 -0.131 0.000 1.309 228 G CA -0.416 44.581 45.100 -0.172 0.000 0.950 228 G HN -0.002 nan 8.290 nan 0.000 0.587 229 P HA 0.143 nan 4.420 nan 0.000 0.235 229 P C 0.752 178.013 177.300 -0.065 0.000 1.177 229 P CA 0.376 63.440 63.100 -0.060 0.000 0.785 229 P CB 0.307 31.989 31.700 -0.030 0.000 0.885 230 R N 0.028 120.485 120.500 -0.072 0.000 2.500 230 R HA 0.384 4.724 4.340 -0.000 0.000 0.277 230 R C 0.186 176.437 176.300 -0.082 0.000 1.026 230 R CA -0.899 55.164 56.100 -0.061 0.000 1.058 230 R CB 0.634 30.911 30.300 -0.038 0.000 1.078 230 R HN -0.087 nan 8.270 nan 0.000 0.509 231 I N 3.383 123.915 120.570 -0.063 0.000 2.452 231 I HA 0.064 4.234 4.170 -0.000 0.000 0.287 231 I C -0.309 175.775 176.117 -0.055 0.000 1.079 231 I CA -0.294 60.968 61.300 -0.063 0.000 1.387 231 I CB 0.264 38.233 38.000 -0.051 0.000 1.404 231 I HN 0.316 nan 8.210 nan 0.000 0.522 232 L N 7.661 128.848 121.223 -0.060 0.000 2.309 232 L HA 0.435 4.775 4.340 -0.000 0.000 0.282 232 L C 0.786 177.643 176.870 -0.021 0.000 1.036 232 L CA -0.427 54.388 54.840 -0.041 0.000 0.806 232 L CB 0.935 42.959 42.059 -0.058 0.000 1.220 232 L HN 0.488 nan 8.230 nan 0.000 0.429 233 R N 0.401 120.887 120.500 -0.024 0.000 2.801 233 R HA 0.168 4.508 4.340 -0.000 0.000 0.273 233 R C 1.162 177.452 176.300 -0.017 0.000 1.080 233 R CA 0.443 56.524 56.100 -0.030 0.000 1.197 233 R CB 0.279 30.542 30.300 -0.062 0.000 1.109 233 R HN 0.807 nan 8.270 nan 0.000 0.535 234 T N -0.725 113.816 114.554 -0.022 0.000 2.759 234 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 234 T C 1.452 176.116 174.700 -0.061 0.000 1.042 234 T CA 1.456 63.542 62.100 -0.023 0.000 1.140 234 T CB -0.177 68.674 68.868 -0.028 0.000 0.864 234 T HN 0.732 nan 8.240 nan 0.000 0.455 235 E N 1.456 121.627 120.200 -0.048 0.000 2.427 235 E HA -0.063 4.287 4.350 -0.000 0.000 0.196 235 E C 1.454 178.124 176.600 0.118 0.000 1.028 235 E CA 0.966 57.380 56.400 0.024 0.000 0.864 235 E CB -0.788 28.915 29.700 0.005 0.000 0.813 235 E HN 0.563 nan 8.360 nan 0.000 0.514 236 T N 0.829 115.419 114.554 0.061 0.000 3.010 236 T HA 0.257 4.607 4.350 -0.000 0.000 0.252 236 T C 2.062 176.805 174.700 0.072 0.000 1.047 236 T CA 0.899 63.066 62.100 0.112 0.000 1.140 236 T CB -0.078 68.834 68.868 0.074 0.000 0.885 236 T HN 0.330 nan 8.240 nan 0.000 0.464 237 A N 2.692 125.519 122.820 0.013 0.000 1.892 237 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 237 A C 0.066 177.673 177.584 0.038 0.000 1.188 237 A CA 1.450 53.526 52.037 0.066 0.000 0.631 237 A CB -1.692 17.422 19.000 0.190 0.000 0.822 237 A HN 0.367 nan 8.150 nan 0.000 0.447 238 P HA -0.103 nan 4.420 nan 0.000 0.219 238 P C 1.137 178.421 177.300 -0.026 0.000 1.146 238 P CA 0.679 63.517 63.100 -0.437 0.000 0.808 238 P CB -0.035 31.248 31.700 -0.695 0.000 0.779 239 L N -2.397 118.833 121.223 0.012 0.000 2.131 239 L HA -0.091 4.249 4.340 -0.000 0.000 0.206 239 L C 2.428 179.365 176.870 0.112 0.000 1.087 239 L CA 1.448 56.322 54.840 0.056 0.000 0.767 239 L CB -1.949 40.147 42.059 0.061 0.000 0.917 239 L HN -0.013 nan 8.230 nan 0.000 0.441 240 Y N 0.488 120.804 120.300 0.027 0.000 2.128 240 Y HA -0.286 4.264 4.550 -0.000 0.000 0.284 240 Y C 2.434 178.368 175.900 0.056 0.000 1.154 240 Y CA 1.857 59.974 58.100 0.028 0.000 1.149 240 Y CB -0.122 38.342 38.460 0.006 0.000 0.976 240 Y HN 0.111 nan 8.280 nan 0.000 0.505 241 A N 0.738 123.782 122.820 0.372 0.000 1.841 241 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 241 A C 2.098 179.857 177.584 0.291 0.000 1.199 241 A CA 1.992 54.238 52.037 0.348 0.000 0.621 241 A CB -1.285 17.961 19.000 0.410 0.000 0.835 241 A HN 0.487 nan 8.150 nan 0.000 0.445 242 L N 0.165 121.510 121.223 0.204 0.000 2.013 242 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 242 L C 2.832 179.754 176.870 0.087 0.000 1.073 242 L CA 2.290 57.208 54.840 0.130 0.000 0.753 242 L CB -1.652 40.453 42.059 0.076 0.000 0.890 242 L HN 0.405 nan 8.230 nan 0.000 0.432 243 S N -0.540 115.182 115.700 0.037 0.000 2.353 243 S HA -0.193 4.277 4.470 -0.000 0.000 0.222 243 S C 2.096 176.697 174.600 0.002 0.000 1.035 243 S CA 1.310 59.501 58.200 -0.014 0.000 1.025 243 S CB -0.283 62.864 63.200 -0.089 0.000 0.902 243 S HN 0.547 nan 8.310 nan 0.000 0.440 244 A N 1.223 124.020 122.820 -0.038 0.000 1.877 244 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 244 A C 2.077 179.772 177.584 0.185 0.000 1.186 244 A CA 1.419 53.495 52.037 0.065 0.000 0.620 244 A CB -0.809 18.244 19.000 0.088 0.000 0.822 244 A HN 0.489 nan 8.150 nan 0.000 0.443 245 I N -0.367 120.318 120.570 0.192 0.000 2.194 245 I HA -0.270 3.900 4.170 -0.000 0.000 0.246 245 I C 2.866 179.029 176.117 0.077 0.000 1.093 245 I CA 1.626 62.992 61.300 0.109 0.000 1.355 245 I CB -0.203 37.857 38.000 0.100 0.000 1.046 245 I HN 0.442 nan 8.210 nan 0.000 0.413 246 S N -0.071 115.681 115.700 0.085 0.000 2.368 246 S HA -0.274 4.196 4.470 -0.000 0.000 0.225 246 S C 2.195 176.849 174.600 0.091 0.000 1.030 246 S CA 1.327 59.568 58.200 0.069 0.000 0.999 246 S CB -0.476 62.761 63.200 0.063 0.000 0.844 246 S HN 0.492 nan 8.310 nan 0.000 0.459 247 Y N 2.095 122.389 120.300 -0.011 0.000 2.097 247 Y HA -0.169 4.381 4.550 -0.000 0.000 0.282 247 Y C 2.599 178.494 175.900 -0.009 0.000 1.152 247 Y CA 2.585 60.677 58.100 -0.013 0.000 1.136 247 Y CB -1.053 37.394 38.460 -0.023 0.000 0.975 247 Y HN 0.409 nan 8.280 nan 0.000 0.498 248 Q N -0.989 118.802 119.800 -0.015 0.000 2.167 248 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 248 Q C 2.119 178.051 176.000 -0.112 0.000 0.970 248 Q CA 2.250 57.989 55.803 -0.106 0.000 0.855 248 Q CB -0.511 28.224 28.738 -0.005 0.000 0.911 248 Q HN 0.395 nan 8.270 nan 0.000 0.438 249 T N -1.249 113.266 114.554 -0.065 0.000 3.014 249 T HA 0.166 4.516 4.350 -0.000 0.000 0.250 249 T C 0.634 175.304 174.700 -0.050 0.000 1.060 249 T CA 0.575 62.643 62.100 -0.053 0.000 1.040 249 T CB 0.168 69.019 68.868 -0.029 0.000 0.971 249 T HN 0.377 nan 8.240 nan 0.000 0.497 250 E N -0.753 119.416 120.200 -0.051 0.000 2.500 250 E HA 0.237 4.587 4.350 -0.000 0.000 0.217 250 E C 0.922 177.488 176.600 -0.057 0.000 0.848 250 E CA 0.030 56.408 56.400 -0.036 0.000 1.217 250 E CB 0.587 30.284 29.700 -0.005 0.000 1.217 250 E HN 0.158 nan 8.360 nan 0.000 0.573 251 L N 0.068 121.222 121.223 -0.115 0.000 2.467 251 L HA 0.175 4.515 4.340 -0.000 0.000 0.213 251 L C 1.744 178.467 176.870 -0.245 0.000 1.053 251 L CA 0.917 55.665 54.840 -0.153 0.000 0.847 251 L CB 0.090 42.079 42.059 -0.116 0.000 1.075 251 L HN 0.072 nan 8.230 nan 0.000 0.479 252 L N -1.183 119.833 121.223 -0.345 0.000 2.127 252 L HA 0.023 4.363 4.340 -0.000 0.000 0.203 252 L C 1.130 177.911 176.870 -0.148 0.000 1.080 252 L CA 0.641 55.316 54.840 -0.275 0.000 0.768 252 L CB -0.047 41.839 42.059 -0.288 0.000 0.924 252 L HN 0.095 nan 8.230 nan 0.000 0.444 253 R N 0.000 120.422 120.500 -0.130 0.000 2.786 253 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 253 R CA 0.000 56.051 56.100 -0.081 0.000 0.921 253 R CB 0.000 30.257 30.300 -0.072 0.000 0.687 253 R HN 0.000 nan 8.270 nan 0.000 0.535