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 1tbg_1_D DATA FIRST_RESID 1 DATA SEQUENCE MSELDQLRQE AEQLKNQIRD ARKACADATL SQITNNIDPV GRIQMRTRRT DATA SEQUENCE LRGHLAKIYA MHWGTDSRLL VSASQDGKLI IWDSYTTNKV HAIPLRSSWV DATA SEQUENCE MTCAYAPSGN YVACGGLDNI CSIYNLKTRE GNVRVSRELA GHTGYLSCCR DATA SEQUENCE FLDDNQIVTS SGDTTCALWD IETGQQTTTF TGHTGDVMSL SLAPDTRLFV DATA SEQUENCE SGACDASAKL WDVREGMCRQ TFTGHESDIN AICFFPNGNA FATGSDDATC DATA SEQUENCE RLFDLRADQE LMTYSHDNII CGITSVSFSK SGRLLLAGYD DFNCNVWDAL DATA SEQUENCE KADRAGVLAG HDNRVSCLGV TDDGMAVATG SWDSFLKIWN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 S N -0.460 115.240 115.700 -0.000 0.000 2.811 2 S HA 0.659 5.129 4.470 -0.000 0.000 0.311 2 S C -0.624 173.976 174.600 -0.001 0.000 1.152 2 S CA -0.562 57.638 58.200 -0.001 0.000 0.864 2 S CB 1.385 64.585 63.200 -0.001 0.000 1.226 2 S HN 0.675 nan 8.310 nan 0.000 0.541 3 E N 1.975 122.174 120.200 -0.001 0.000 2.773 3 E HA 0.157 4.507 4.350 -0.000 0.000 0.302 3 E C 0.760 177.359 176.600 -0.001 0.000 1.574 3 E CA -0.068 56.331 56.400 -0.001 0.000 1.775 3 E CB -0.504 29.195 29.700 -0.002 0.000 1.413 3 E HN 0.338 nan 8.360 nan 0.000 0.471 4 L N 0.357 121.579 121.223 -0.001 0.000 2.156 4 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 4 L C 1.492 178.362 176.870 -0.000 0.000 1.095 4 L CA 1.848 56.688 54.840 -0.000 0.000 0.770 4 L CB -0.293 41.766 42.059 0.001 0.000 0.914 4 L HN 0.325 nan 8.230 nan 0.000 0.439 5 D N -0.553 119.846 120.400 -0.001 0.000 2.078 5 D HA -0.316 4.324 4.640 -0.000 0.000 0.193 5 D C 2.087 178.386 176.300 -0.002 0.000 0.990 5 D CA 1.499 55.498 54.000 -0.001 0.000 0.827 5 D CB 0.041 40.840 40.800 -0.001 0.000 0.975 5 D HN 0.156 nan 8.370 nan 0.000 0.451 6 Q N -0.262 119.537 119.800 -0.002 0.000 2.248 6 Q HA -0.090 4.250 4.340 -0.000 0.000 0.208 6 Q C 2.012 178.010 176.000 -0.004 0.000 0.984 6 Q CA 1.179 56.980 55.803 -0.003 0.000 0.875 6 Q CB -0.308 28.428 28.738 -0.003 0.000 0.910 6 Q HN 0.492 nan 8.270 nan 0.000 0.433 7 L N -1.134 120.087 121.223 -0.003 0.000 2.068 7 L HA -0.031 4.308 4.340 -0.000 0.000 0.204 7 L C 2.569 179.437 176.870 -0.004 0.000 1.076 7 L CA 1.027 55.865 54.840 -0.004 0.000 0.753 7 L CB -0.294 41.763 42.059 -0.002 0.000 0.910 7 L HN 0.141 nan 8.230 nan 0.000 0.439 8 R N 0.109 120.608 120.500 -0.002 0.000 2.092 8 R HA -0.191 4.149 4.340 -0.000 0.000 0.231 8 R C 2.391 178.689 176.300 -0.004 0.000 1.119 8 R CA 1.557 57.655 56.100 -0.002 0.000 0.970 8 R CB -0.029 30.271 30.300 -0.000 0.000 0.864 8 R HN 0.531 nan 8.270 nan 0.000 0.440 9 Q N -0.343 119.455 119.800 -0.004 0.000 2.172 9 Q HA -0.171 4.169 4.340 -0.000 0.000 0.200 9 Q C 1.700 177.696 176.000 -0.007 0.000 0.964 9 Q CA 1.510 57.310 55.803 -0.005 0.000 0.855 9 Q CB -0.125 28.610 28.738 -0.004 0.000 0.918 9 Q HN 0.357 nan 8.270 nan 0.000 0.444 10 E N 0.989 121.185 120.200 -0.007 0.000 2.072 10 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 10 E C 2.009 178.602 176.600 -0.012 0.000 0.985 10 E CA 1.049 57.444 56.400 -0.009 0.000 0.801 10 E CB -0.193 29.502 29.700 -0.009 0.000 0.750 10 E HN 0.481 nan 8.360 nan 0.000 0.452 11 A N 1.300 124.113 122.820 -0.011 0.000 1.908 11 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 11 A C 2.012 179.588 177.584 -0.015 0.000 1.181 11 A CA 1.652 53.681 52.037 -0.014 0.000 0.627 11 A CB -0.499 18.495 19.000 -0.010 0.000 0.818 11 A HN 0.232 nan 8.150 nan 0.000 0.445 12 E N 0.078 120.271 120.200 -0.011 0.000 2.031 12 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 12 E C 2.204 178.797 176.600 -0.013 0.000 0.994 12 E CA 1.397 57.791 56.400 -0.010 0.000 0.800 12 E CB -0.605 29.091 29.700 -0.007 0.000 0.752 12 E HN 0.770 nan 8.360 nan 0.000 0.447 13 Q N 0.227 120.019 119.800 -0.013 0.000 2.096 13 Q HA -0.104 4.236 4.340 -0.000 0.000 0.204 13 Q C 2.503 178.493 176.000 -0.018 0.000 0.982 13 Q CA 0.918 56.713 55.803 -0.014 0.000 0.850 13 Q CB -0.169 28.562 28.738 -0.012 0.000 0.901 13 Q HN 0.257 nan 8.270 nan 0.000 0.422 14 L N 0.521 121.732 121.223 -0.020 0.000 2.046 14 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 14 L C 2.335 179.187 176.870 -0.030 0.000 1.077 14 L CA 1.318 56.143 54.840 -0.026 0.000 0.747 14 L CB -0.274 41.768 42.059 -0.028 0.000 0.896 14 L HN 0.142 nan 8.230 nan 0.000 0.432 15 K N -0.242 120.141 120.400 -0.028 0.000 2.057 15 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 15 K C 1.911 178.496 176.600 -0.026 0.000 1.049 15 K CA 1.494 57.764 56.287 -0.029 0.000 0.931 15 K CB -0.221 32.266 32.500 -0.022 0.000 0.714 15 K HN 0.266 nan 8.250 nan 0.000 0.440 16 N N 1.235 119.923 118.700 -0.021 0.000 2.120 16 N HA -0.164 4.575 4.740 -0.000 0.000 0.188 16 N C 1.745 177.242 175.510 -0.021 0.000 1.024 16 N CA 1.279 54.318 53.050 -0.018 0.000 0.852 16 N CB -0.189 38.289 38.487 -0.015 0.000 1.003 16 N HN 0.309 nan 8.380 nan 0.000 0.424 17 Q N 0.211 119.997 119.800 -0.023 0.000 2.084 17 Q HA 0.004 4.344 4.340 -0.000 0.000 0.202 17 Q C 2.096 178.077 176.000 -0.031 0.000 0.978 17 Q CA 0.894 56.682 55.803 -0.025 0.000 0.844 17 Q CB -0.085 28.638 28.738 -0.025 0.000 0.898 17 Q HN 0.410 nan 8.270 nan 0.000 0.426 18 I N 0.273 120.820 120.570 -0.037 0.000 2.252 18 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 18 I C 2.646 178.738 176.117 -0.041 0.000 1.102 18 I CA 0.957 62.229 61.300 -0.047 0.000 1.385 18 I CB -0.266 37.697 38.000 -0.062 0.000 1.064 18 I HN 0.153 nan 8.210 nan 0.000 0.414 19 R N 0.953 121.433 120.500 -0.033 0.000 2.081 19 R HA -0.190 4.150 4.340 -0.000 0.000 0.235 19 R C 1.779 178.065 176.300 -0.024 0.000 1.131 19 R CA 1.904 57.989 56.100 -0.026 0.000 0.960 19 R CB -0.130 30.158 30.300 -0.020 0.000 0.856 19 R HN 0.306 nan 8.270 nan 0.000 0.436 20 D N 0.203 120.589 120.400 -0.023 0.000 2.117 20 D HA -0.097 4.543 4.640 -0.000 0.000 0.198 20 D C 1.727 178.014 176.300 -0.023 0.000 0.982 20 D CA 1.437 55.424 54.000 -0.021 0.000 0.828 20 D CB -0.266 40.522 40.800 -0.019 0.000 0.967 20 D HN 0.348 nan 8.370 nan 0.000 0.464 21 A N 1.118 123.923 122.820 -0.026 0.000 1.902 21 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 21 A C 2.176 179.744 177.584 -0.027 0.000 1.181 21 A CA 1.166 53.187 52.037 -0.027 0.000 0.623 21 A CB -0.361 18.621 19.000 -0.031 0.000 0.818 21 A HN 0.102 nan 8.150 nan 0.000 0.443 22 R N -0.648 119.834 120.500 -0.030 0.000 2.075 22 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 22 R C 2.308 178.593 176.300 -0.024 0.000 1.126 22 R CA 1.440 57.524 56.100 -0.027 0.000 0.963 22 R CB -0.293 29.991 30.300 -0.027 0.000 0.858 22 R HN 0.546 nan 8.270 nan 0.000 0.435 23 K N 0.754 121.139 120.400 -0.024 0.000 2.032 23 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 23 K C 2.017 178.603 176.600 -0.025 0.000 1.048 23 K CA 1.561 57.833 56.287 -0.025 0.000 0.927 23 K CB -0.115 32.371 32.500 -0.023 0.000 0.712 23 K HN 0.146 nan 8.250 nan 0.000 0.441 24 A N 0.004 122.811 122.820 -0.022 0.000 2.070 24 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 24 A C 2.058 179.629 177.584 -0.021 0.000 1.159 24 A CA 1.485 53.510 52.037 -0.020 0.000 0.656 24 A CB -0.528 18.462 19.000 -0.018 0.000 0.800 24 A HN 0.519 nan 8.150 nan 0.000 0.453 25 C N -0.997 118.290 119.300 -0.021 0.000 2.696 25 C HA 0.484 4.944 4.460 -0.000 0.000 0.264 25 C C 1.758 176.733 174.990 -0.026 0.000 1.288 25 C CA -0.256 58.750 59.018 -0.020 0.000 1.717 25 C CB -1.139 26.591 27.740 -0.017 0.000 1.893 25 C HN 0.630 nan 8.230 nan 0.000 0.577 26 A N 1.871 124.673 122.820 -0.030 0.000 3.037 26 A HA 0.257 4.577 4.320 -0.000 0.000 0.272 26 A C 0.763 178.322 177.584 -0.041 0.000 1.723 26 A CA 0.081 52.094 52.037 -0.040 0.000 1.413 26 A CB -0.513 18.460 19.000 -0.045 0.000 1.112 26 A HN 0.644 nan 8.150 nan 0.000 0.606 27 D N -0.008 120.369 120.400 -0.037 0.000 2.328 27 D HA 0.450 5.090 4.640 -0.000 0.000 0.226 27 D C 0.359 176.635 176.300 -0.040 0.000 1.066 27 D CA 0.743 54.722 54.000 -0.035 0.000 0.861 27 D CB 0.032 40.815 40.800 -0.028 0.000 0.912 27 D HN 0.657 nan 8.370 nan 0.000 0.521 28 A N -0.762 122.028 122.820 -0.051 0.000 2.441 28 A HA 0.588 4.908 4.320 -0.000 0.000 0.295 28 A C -0.753 176.785 177.584 -0.077 0.000 0.992 28 A CA -0.463 51.540 52.037 -0.057 0.000 0.603 28 A CB 0.247 19.218 19.000 -0.047 0.000 1.385 28 A HN 0.294 nan 8.150 nan 0.000 0.470 29 T N -1.489 113.015 114.554 -0.084 0.000 2.930 29 T HA 0.562 4.912 4.350 -0.000 0.000 0.290 29 T C 0.854 175.497 174.700 -0.096 0.000 1.052 29 T CA -0.131 61.901 62.100 -0.113 0.000 1.017 29 T CB 1.102 69.888 68.868 -0.137 0.000 1.137 29 T HN 1.542 nan 8.240 nan 0.000 0.511 30 L N 1.571 122.726 121.223 -0.113 0.000 2.012 30 L HA -0.028 4.312 4.340 -0.000 0.000 0.210 30 L C 2.639 179.478 176.870 -0.050 0.000 1.073 30 L CA 2.043 56.836 54.840 -0.078 0.000 0.748 30 L CB -1.608 40.406 42.059 -0.075 0.000 0.891 30 L HN 0.880 nan 8.230 nan 0.000 0.431 31 S N -0.769 114.894 115.700 -0.061 0.000 2.392 31 S HA -0.284 4.186 4.470 -0.000 0.000 0.232 31 S C 1.812 176.397 174.600 -0.024 0.000 1.041 31 S CA 1.714 59.895 58.200 -0.031 0.000 1.026 31 S CB -0.262 62.911 63.200 -0.045 0.000 0.845 31 S HN 0.621 nan 8.310 nan 0.000 0.465 32 Q N -0.049 119.728 119.800 -0.037 0.000 2.096 32 Q HA 0.111 4.451 4.340 -0.000 0.000 0.197 32 Q C 1.901 177.887 176.000 -0.023 0.000 0.964 32 Q CA 0.735 56.520 55.803 -0.029 0.000 0.838 32 Q CB -0.116 28.600 28.738 -0.037 0.000 0.906 32 Q HN 0.425 nan 8.270 nan 0.000 0.444 33 I N 1.174 121.728 120.570 -0.028 0.000 2.756 33 I HA -0.127 4.043 4.170 -0.000 0.000 0.262 33 I C 1.789 177.899 176.117 -0.012 0.000 1.225 33 I CA 1.290 62.577 61.300 -0.022 0.000 1.472 33 I CB -1.134 36.848 38.000 -0.030 0.000 1.094 33 I HN 0.263 nan 8.210 nan 0.000 0.454 34 T N -2.512 112.038 114.554 -0.007 0.000 3.206 34 T HA 0.033 4.383 4.350 -0.000 0.000 0.253 34 T C 1.445 176.151 174.700 0.009 0.000 1.042 34 T CA -0.094 62.009 62.100 0.006 0.000 0.931 34 T CB -0.672 68.207 68.868 0.017 0.000 1.029 34 T HN 0.357 nan 8.240 nan 0.000 0.564 35 N N 2.954 121.656 118.700 0.003 0.000 2.036 35 N HA -0.290 4.450 4.740 -0.000 0.000 0.199 35 N C 1.310 176.825 175.510 0.007 0.000 1.036 35 N CA 2.016 55.068 53.050 0.004 0.000 0.870 35 N CB -0.535 37.952 38.487 -0.001 0.000 1.055 35 N HN 0.630 nan 8.380 nan 0.000 0.436 36 N N -0.094 118.610 118.700 0.007 0.000 2.573 36 N HA -0.011 4.729 4.740 -0.000 0.000 0.187 36 N C -0.184 175.334 175.510 0.012 0.000 1.107 36 N CA -0.108 52.947 53.050 0.008 0.000 0.918 36 N CB 0.172 38.663 38.487 0.006 0.000 0.966 36 N HN 0.274 nan 8.380 nan 0.000 0.448 37 I N 1.704 122.284 120.570 0.016 0.000 2.395 37 I HA 0.108 4.278 4.170 -0.000 0.000 0.289 37 I C 0.071 176.203 176.117 0.025 0.000 1.023 37 I CA -0.528 60.785 61.300 0.022 0.000 1.350 37 I CB 0.550 38.566 38.000 0.028 0.000 1.409 37 I HN -0.106 nan 8.210 nan 0.000 0.507 38 D N 8.149 128.564 120.400 0.025 0.000 2.304 38 D HA 0.277 4.917 4.640 -0.000 0.000 0.250 38 D C -1.956 174.364 176.300 0.032 0.000 1.107 38 D CA -0.985 53.030 54.000 0.025 0.000 0.885 38 D CB 0.635 41.447 40.800 0.020 0.000 1.192 38 D HN 0.322 nan 8.370 nan 0.000 0.436 39 P HA -0.025 nan 4.420 nan 0.000 0.272 39 P C 1.023 178.345 177.300 0.036 0.000 1.230 39 P CA -0.409 62.717 63.100 0.043 0.000 0.788 39 P CB 0.892 32.617 31.700 0.043 0.000 0.949 40 V N -1.727 118.211 119.914 0.040 0.000 2.970 40 V HA 0.213 4.333 4.120 -0.000 0.000 0.260 40 V C 1.141 177.247 176.094 0.020 0.000 1.100 40 V CA 1.230 63.548 62.300 0.031 0.000 1.122 40 V CB -1.663 30.181 31.823 0.035 0.000 0.721 40 V HN 0.996 nan 8.190 nan 0.000 0.483 41 G N 0.639 109.451 108.800 0.020 0.000 2.481 41 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.230 41 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.230 41 G C -0.132 174.768 174.900 -0.001 0.000 1.210 41 G CA 0.116 45.222 45.100 0.010 0.000 0.936 41 G HN 0.768 nan 8.290 nan 0.000 0.583 42 R N 0.452 120.946 120.500 -0.010 0.000 2.215 42 R HA 0.529 4.869 4.340 -0.000 0.000 0.336 42 R C 0.226 176.511 176.300 -0.024 0.000 0.996 42 R CA -0.781 55.305 56.100 -0.024 0.000 0.847 42 R CB 0.093 30.379 30.300 -0.024 0.000 1.127 42 R HN 0.411 nan 8.270 nan 0.000 0.465 43 I N 4.152 124.700 120.570 -0.037 0.000 2.395 43 I HA 0.132 4.302 4.170 -0.000 0.000 0.289 43 I C -0.002 176.092 176.117 -0.037 0.000 1.023 43 I CA 0.046 61.327 61.300 -0.032 0.000 1.350 43 I CB 1.575 39.551 38.000 -0.041 0.000 1.409 43 I HN 0.634 nan 8.210 nan 0.000 0.507 44 Q N 6.532 126.323 119.800 -0.014 0.000 2.771 44 Q HA 0.449 4.788 4.340 -0.000 0.000 0.247 44 Q C -0.784 175.236 176.000 0.033 0.000 0.986 44 Q CA -0.263 55.539 55.803 -0.001 0.000 0.713 44 Q CB 1.984 30.724 28.738 0.003 0.000 1.241 44 Q HN 0.574 nan 8.270 nan 0.000 0.488 45 M N 1.282 120.912 119.600 0.051 0.000 2.288 45 M HA 0.410 4.890 4.480 -0.000 0.000 0.334 45 M C -0.030 176.426 176.300 0.260 0.000 1.150 45 M CA -0.027 55.355 55.300 0.137 0.000 1.118 45 M CB 1.152 33.837 32.600 0.142 0.000 1.501 45 M HN 0.284 nan 8.290 nan 0.000 0.462 46 R N 0.408 121.053 120.500 0.242 0.000 2.637 46 R HA 0.397 4.737 4.340 -0.000 0.000 0.291 46 R C -1.044 175.298 176.300 0.069 0.000 0.963 46 R CA -0.512 55.696 56.100 0.181 0.000 0.901 46 R CB 1.616 31.947 30.300 0.052 0.000 1.160 46 R HN 0.663 nan 8.270 nan 0.000 0.457 47 T N 4.781 119.173 114.554 -0.271 0.000 2.793 47 T HA 0.090 4.439 4.350 -0.000 0.000 0.289 47 T C 0.938 175.422 174.700 -0.359 0.000 0.956 47 T CA -0.172 61.486 62.100 -0.736 0.000 1.177 47 T CB 0.519 68.790 68.868 -0.995 0.000 0.897 47 T HN 0.374 nan 8.240 nan 0.000 0.533 48 R N 2.181 122.519 120.500 -0.271 0.000 2.265 48 R HA 0.226 4.566 4.340 -0.000 0.000 0.194 48 R C 0.495 176.698 176.300 -0.163 0.000 0.931 48 R CA 0.329 56.337 56.100 -0.152 0.000 1.032 48 R CB 0.280 30.540 30.300 -0.066 0.000 0.980 48 R HN 0.408 nan 8.270 nan 0.000 0.497 49 R N -0.299 120.065 120.500 -0.228 0.000 2.643 49 R HA 0.350 4.690 4.340 -0.000 0.000 0.269 49 R C -1.043 175.089 176.300 -0.280 0.000 1.037 49 R CA -0.399 55.580 56.100 -0.201 0.000 0.894 49 R CB 1.948 32.173 30.300 -0.125 0.000 1.238 49 R HN -0.208 nan 8.270 nan 0.000 0.459 50 T N 2.909 117.315 114.554 -0.248 0.000 3.009 50 T HA 0.376 4.726 4.350 -0.000 0.000 0.346 50 T C 0.080 174.651 174.700 -0.215 0.000 1.092 50 T CA -0.552 61.396 62.100 -0.254 0.000 1.080 50 T CB 0.436 69.120 68.868 -0.307 0.000 1.037 50 T HN 0.220 nan 8.240 nan 0.000 0.487 51 L N 4.321 125.344 121.223 -0.334 0.000 2.385 51 L HA 0.430 4.770 4.340 -0.000 0.000 0.281 51 L C 0.698 177.353 176.870 -0.358 0.000 1.106 51 L CA -0.178 54.264 54.840 -0.665 0.000 0.856 51 L CB 0.083 41.298 42.059 -1.408 0.000 1.186 51 L HN 0.326 nan 8.230 nan 0.000 0.453 52 R N 2.355 122.834 120.500 -0.034 0.000 2.514 52 R HA 0.682 5.022 4.340 -0.000 0.000 0.301 52 R C 0.632 177.179 176.300 0.412 0.000 0.962 52 R CA -0.231 56.034 56.100 0.275 0.000 0.882 52 R CB 1.948 32.454 30.300 0.344 0.000 1.143 52 R HN 0.790 nan 8.270 nan 0.000 0.452 53 G N 0.761 109.764 108.800 0.339 0.000 4.062 53 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.171 53 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.171 53 G C -0.207 174.695 174.900 0.003 0.000 0.858 53 G CA -0.419 44.803 45.100 0.202 0.000 0.924 53 G HN 0.465 nan 8.290 nan 0.000 0.359 54 H N 1.017 120.177 119.070 0.150 0.000 2.707 54 H HA 0.369 4.925 4.556 -0.000 0.000 0.359 54 H C 0.540 175.830 175.328 -0.064 0.000 1.113 54 H CA 0.138 56.199 56.048 0.022 0.000 1.422 54 H CB 1.832 31.615 29.762 0.035 0.000 1.443 54 H HN -0.004 nan 8.280 nan 0.000 0.591 55 L N 1.116 122.369 121.223 0.050 0.000 2.857 55 L HA 0.381 4.721 4.340 -0.000 0.000 0.249 55 L C 0.633 177.463 176.870 -0.065 0.000 1.172 55 L CA 0.201 55.021 54.840 -0.034 0.000 0.980 55 L CB -0.590 41.448 42.059 -0.036 0.000 1.299 55 L HN 0.521 nan 8.230 nan 0.000 0.535 56 A N -0.367 122.418 122.820 -0.058 0.000 2.594 56 A HA 0.530 4.850 4.320 -0.000 0.000 0.291 56 A C -0.407 177.110 177.584 -0.112 0.000 1.105 56 A CA -0.700 51.273 52.037 -0.107 0.000 0.694 56 A CB 1.135 20.052 19.000 -0.138 0.000 1.291 56 A HN 0.098 nan 8.150 nan 0.000 0.410 57 K N 1.026 121.352 120.400 -0.124 0.000 2.477 57 K HA 0.047 4.367 4.320 -0.000 0.000 0.275 57 K C -0.433 176.197 176.600 0.051 0.000 1.054 57 K CA 0.909 57.154 56.287 -0.070 0.000 1.135 57 K CB -0.204 32.115 32.500 -0.300 0.000 0.854 57 K HN 0.474 nan 8.250 nan 0.000 0.484 58 I N 3.225 123.845 120.570 0.084 0.000 2.519 58 I HA -0.031 4.139 4.170 -0.000 0.000 0.287 58 I C 0.511 176.791 176.117 0.273 0.000 1.047 58 I CA -0.019 61.313 61.300 0.054 0.000 1.381 58 I CB 0.507 38.503 38.000 -0.007 0.000 1.417 58 I HN 0.658 nan 8.210 nan 0.000 0.540 59 Y N 3.564 123.878 120.300 0.022 0.000 2.452 59 Y HA 0.512 5.062 4.550 -0.000 0.000 0.262 59 Y C 0.606 176.543 175.900 0.062 0.000 1.089 59 Y CA -0.104 58.055 58.100 0.097 0.000 1.262 59 Y CB 0.829 39.328 38.460 0.064 0.000 1.236 59 Y HN 0.619 nan 8.280 nan 0.000 0.512 60 A N 0.374 123.293 122.820 0.165 0.000 2.610 60 A HA 0.839 5.159 4.320 -0.000 0.000 0.291 60 A C -1.237 176.416 177.584 0.115 0.000 1.086 60 A CA -0.471 51.640 52.037 0.123 0.000 0.677 60 A CB 1.479 20.552 19.000 0.122 0.000 1.278 60 A HN 0.143 nan 8.150 nan 0.000 0.414 61 M N 0.138 119.822 119.600 0.139 0.000 2.732 61 M HA 0.734 5.214 4.480 -0.000 0.000 0.272 61 M C -1.174 175.282 176.300 0.260 0.000 1.203 61 M CA -0.272 55.120 55.300 0.154 0.000 0.841 61 M CB 1.920 34.567 32.600 0.079 0.000 1.685 61 M HN 0.851 nan 8.290 nan 0.000 0.492 62 H N 0.079 119.226 119.070 0.128 0.000 3.154 62 H HA 0.305 4.861 4.556 -0.000 0.000 0.330 62 H C -2.152 173.372 175.328 0.326 0.000 1.033 62 H CA -0.495 55.696 56.048 0.238 0.000 1.393 62 H CB 1.208 31.137 29.762 0.280 0.000 1.951 62 H HN 0.911 nan 8.280 nan 0.000 0.466 63 W N 2.875 124.148 121.300 -0.046 0.000 2.150 63 W HA 0.381 5.041 4.660 -0.000 0.000 0.341 63 W C 1.054 177.501 176.519 -0.120 0.000 1.276 63 W CA 0.299 57.638 57.345 -0.011 0.000 1.238 63 W CB 0.790 30.221 29.460 -0.047 0.000 1.128 63 W HN 0.632 nan 8.180 nan 0.000 0.581 64 G N 0.117 108.993 108.800 0.127 0.000 2.511 64 G HA2 0.269 4.229 3.960 -0.000 0.000 0.316 64 G HA3 0.269 4.229 3.960 -0.000 0.000 0.316 64 G C 0.587 175.394 174.900 -0.155 0.000 1.210 64 G CA -0.501 44.392 45.100 -0.345 0.000 0.969 64 G HN 0.468 nan 8.290 nan 0.000 0.492 65 T N 0.567 115.008 114.554 -0.188 0.000 2.760 65 T HA -0.192 4.158 4.350 -0.000 0.000 0.269 65 T C 1.799 176.441 174.700 -0.095 0.000 1.047 65 T CA 1.912 63.950 62.100 -0.103 0.000 1.139 65 T CB -0.173 68.642 68.868 -0.087 0.000 0.855 65 T HN 0.735 nan 8.240 nan 0.000 0.471 66 D N 0.657 120.989 120.400 -0.113 0.000 2.349 66 D HA 0.038 4.678 4.640 -0.000 0.000 0.224 66 D C 0.586 176.835 176.300 -0.084 0.000 1.029 66 D CA 0.351 54.295 54.000 -0.094 0.000 0.879 66 D CB -0.509 40.226 40.800 -0.109 0.000 0.906 66 D HN 0.234 nan 8.370 nan 0.000 0.528 67 S N -0.656 115.003 115.700 -0.069 0.000 3.521 67 S HA -0.272 4.197 4.470 -0.000 0.000 0.328 67 S C 0.882 175.478 174.600 -0.007 0.000 1.165 67 S CA 1.223 59.330 58.200 -0.155 0.000 0.941 67 S CB -1.461 61.603 63.200 -0.225 0.000 0.951 67 S HN 0.684 nan 8.310 nan 0.000 0.539 68 R N -1.011 119.551 120.500 0.103 0.000 3.059 68 R HA 0.324 4.664 4.340 -0.000 0.000 0.161 68 R C -0.344 176.068 176.300 0.186 0.000 0.758 68 R CA -0.268 55.813 56.100 -0.031 0.000 1.064 68 R CB 0.101 30.015 30.300 -0.644 0.000 1.538 68 R HN 0.257 nan 8.270 nan 0.000 0.574 69 L N 3.544 124.840 121.223 0.123 0.000 2.305 69 L HA 0.437 4.777 4.340 -0.000 0.000 0.281 69 L C -0.554 176.497 176.870 0.302 0.000 1.085 69 L CA -0.062 54.888 54.840 0.182 0.000 0.813 69 L CB 1.450 43.574 42.059 0.108 0.000 1.157 69 L HN 0.289 nan 8.230 nan 0.000 0.436 70 L N 2.419 123.835 121.223 0.322 0.000 2.445 70 L HA 0.835 5.175 4.340 -0.000 0.000 0.262 70 L C -1.105 175.977 176.870 0.353 0.000 0.974 70 L CA -0.918 54.088 54.840 0.277 0.000 0.822 70 L CB 2.029 43.901 42.059 -0.311 0.000 1.339 70 L HN 0.258 nan 8.230 nan 0.000 0.409 71 V N 1.484 121.596 119.914 0.331 0.000 2.630 71 V HA 0.804 4.924 4.120 -0.000 0.000 0.305 71 V C -0.204 176.017 176.094 0.211 0.000 1.046 71 V CA 0.249 62.654 62.300 0.176 0.000 0.934 71 V CB 2.087 33.869 31.823 -0.069 0.000 1.003 71 V HN 1.020 nan 8.190 nan 0.000 0.451 72 S N 4.278 120.123 115.700 0.240 0.000 2.569 72 S HA 0.916 5.386 4.470 -0.000 0.000 0.280 72 S C -0.864 173.844 174.600 0.180 0.000 1.111 72 S CA 0.030 58.397 58.200 0.278 0.000 0.887 72 S CB 1.819 65.356 63.200 0.562 0.000 1.095 72 S HN 1.658 nan 8.310 nan 0.000 0.476 73 A N 2.120 124.966 122.820 0.043 0.000 2.422 73 A HA 0.854 5.174 4.320 -0.000 0.000 0.302 73 A C -0.448 177.013 177.584 -0.205 0.000 1.041 73 A CA -0.554 51.447 52.037 -0.059 0.000 0.708 73 A CB 1.528 20.521 19.000 -0.012 0.000 1.257 73 A HN 1.415 nan 8.150 nan 0.000 0.414 74 S N 1.147 116.663 115.700 -0.306 0.000 2.632 74 S HA 0.444 4.914 4.470 -0.000 0.000 0.289 74 S C 0.158 174.612 174.600 -0.244 0.000 1.115 74 S CA -0.744 57.274 58.200 -0.303 0.000 0.889 74 S CB 1.382 64.270 63.200 -0.519 0.000 1.116 74 S HN 0.546 nan 8.310 nan 0.000 0.486 75 Q N 1.077 120.718 119.800 -0.266 0.000 2.443 75 Q HA -0.129 4.211 4.340 -0.000 0.000 0.213 75 Q C 0.687 176.460 176.000 -0.378 0.000 0.982 75 Q CA 1.492 57.067 55.803 -0.380 0.000 0.894 75 Q CB -0.623 27.890 28.738 -0.375 0.000 0.947 75 Q HN 0.916 nan 8.270 nan 0.000 0.480 76 D N -0.892 119.355 120.400 -0.255 0.000 2.336 76 D HA 0.068 4.708 4.640 -0.000 0.000 0.229 76 D C 0.819 176.990 176.300 -0.214 0.000 1.061 76 D CA 0.616 54.486 54.000 -0.216 0.000 0.875 76 D CB -0.423 40.308 40.800 -0.116 0.000 0.904 76 D HN 0.175 nan 8.370 nan 0.000 0.525 77 G N 0.282 108.938 108.800 -0.239 0.000 2.298 77 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.287 77 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.287 77 G C -0.247 174.574 174.900 -0.132 0.000 1.075 77 G CA 0.084 45.066 45.100 -0.196 0.000 0.960 77 G HN 0.464 nan 8.290 nan 0.000 0.502 78 K N -0.941 119.400 120.400 -0.099 0.000 2.468 78 K HA 0.585 4.905 4.320 -0.000 0.000 0.252 78 K C -1.101 175.482 176.600 -0.029 0.000 0.932 78 K CA -1.084 55.162 56.287 -0.069 0.000 0.794 78 K CB 2.160 34.642 32.500 -0.030 0.000 1.241 78 K HN 0.041 nan 8.250 nan 0.000 0.428 79 L N 4.366 125.517 121.223 -0.120 0.000 2.276 79 L HA 0.476 4.815 4.340 -0.000 0.000 0.286 79 L C -0.939 175.840 176.870 -0.152 0.000 1.024 79 L CA -0.220 54.543 54.840 -0.128 0.000 0.826 79 L CB 0.946 42.827 42.059 -0.297 0.000 1.211 79 L HN 0.512 nan 8.230 nan 0.000 0.422 80 I N 5.227 125.738 120.570 -0.098 0.000 2.354 80 I HA 0.321 4.491 4.170 -0.000 0.000 0.292 80 I C -0.618 175.304 176.117 -0.324 0.000 0.989 80 I CA -0.700 60.376 61.300 -0.373 0.000 1.188 80 I CB 1.680 39.187 38.000 -0.822 0.000 1.342 80 I HN 0.350 nan 8.210 nan 0.000 0.457 81 I N 6.153 126.560 120.570 -0.272 0.000 2.304 81 I HA 0.235 4.405 4.170 -0.000 0.000 0.291 81 I C -0.645 175.396 176.117 -0.126 0.000 1.018 81 I CA 0.004 61.270 61.300 -0.058 0.000 1.260 81 I CB 0.323 38.384 38.000 0.102 0.000 1.390 81 I HN 0.364 nan 8.210 nan 0.000 0.475 82 W N 4.457 125.769 121.300 0.021 0.000 2.578 82 W HA 0.434 5.094 4.660 -0.000 0.000 0.353 82 W C 0.150 176.679 176.519 0.016 0.000 1.088 82 W CA -0.640 56.701 57.345 -0.007 0.000 1.235 82 W CB 0.639 30.083 29.460 -0.026 0.000 1.362 82 W HN 0.308 nan 8.180 nan 0.000 0.592 83 D N 0.636 121.200 120.400 0.272 0.000 2.473 83 D HA 0.081 4.721 4.640 -0.000 0.000 0.226 83 D C 1.258 177.682 176.300 0.206 0.000 1.089 83 D CA -0.009 54.085 54.000 0.157 0.000 0.883 83 D CB 1.161 42.014 40.800 0.087 0.000 1.029 83 D HN 0.418 nan 8.370 nan 0.000 0.517 84 S N 3.685 119.517 115.700 0.220 0.000 2.365 84 S HA -0.286 4.184 4.470 -0.000 0.000 0.225 84 S C 1.743 176.546 174.600 0.338 0.000 1.039 84 S CA 0.863 59.214 58.200 0.252 0.000 1.033 84 S CB -0.611 62.819 63.200 0.383 0.000 0.887 84 S HN 0.501 nan 8.310 nan 0.000 0.447 85 Y N 3.184 123.557 120.300 0.122 0.000 2.081 85 Y HA -0.117 4.433 4.550 -0.000 0.000 0.280 85 Y C 3.377 179.311 175.900 0.057 0.000 1.163 85 Y CA 1.232 59.381 58.100 0.080 0.000 1.135 85 Y CB -1.739 36.764 38.460 0.072 0.000 0.970 85 Y HN 0.647 nan 8.280 nan 0.000 0.498 86 T N -5.098 109.602 114.554 0.243 0.000 3.067 86 T HA 0.034 4.384 4.350 -0.000 0.000 0.257 86 T C 0.859 175.631 174.700 0.122 0.000 1.105 86 T CA 0.980 63.168 62.100 0.145 0.000 1.104 86 T CB -0.502 68.434 68.868 0.114 0.000 0.925 86 T HN 0.297 nan 8.240 nan 0.000 0.498 87 T N 1.085 115.729 114.554 0.149 0.000 4.886 87 T HA -0.176 4.174 4.350 -0.000 0.000 0.295 87 T C -0.208 174.625 174.700 0.221 0.000 1.495 87 T CA 0.681 62.874 62.100 0.155 0.000 2.670 87 T CB -2.738 66.178 68.868 0.082 0.000 1.686 87 T HN 0.746 nan 8.240 nan 0.000 0.981 88 N N 1.172 119.983 118.700 0.186 0.000 2.479 88 N HA 0.320 5.060 4.740 -0.000 0.000 0.285 88 N C -0.234 175.337 175.510 0.102 0.000 1.075 88 N CA -0.742 52.380 53.050 0.121 0.000 0.967 88 N CB 0.864 39.382 38.487 0.051 0.000 1.137 88 N HN 0.214 nan 8.380 nan 0.000 0.472 89 K N 1.865 122.247 120.400 -0.031 0.000 2.310 89 K HA 0.122 4.442 4.320 -0.000 0.000 0.290 89 K C 0.415 176.873 176.600 -0.237 0.000 1.077 89 K CA -0.240 55.889 56.287 -0.263 0.000 0.922 89 K CB 1.112 33.352 32.500 -0.433 0.000 1.057 89 K HN 0.352 nan 8.250 nan 0.000 0.479 90 V N 2.877 122.637 119.914 -0.256 0.000 2.788 90 V HA -0.083 4.037 4.120 -0.000 0.000 0.251 90 V C 0.565 176.246 176.094 -0.688 0.000 1.068 90 V CA 1.045 63.102 62.300 -0.405 0.000 1.090 90 V CB -0.476 31.137 31.823 -0.349 0.000 0.710 90 V HN 0.701 nan 8.190 nan 0.000 0.467 91 H N -1.383 117.569 119.070 -0.198 0.000 3.046 91 H HA 0.699 5.255 4.556 -0.000 0.000 0.361 91 H C -0.671 174.481 175.328 -0.294 0.000 1.235 91 H CA -0.175 55.748 56.048 -0.207 0.000 1.146 91 H CB 2.060 31.715 29.762 -0.178 0.000 1.859 91 H HN 0.042 nan 8.280 nan 0.000 0.548 92 A N 3.006 125.760 122.820 -0.111 0.000 3.266 92 A HA 0.346 4.666 4.320 -0.000 0.000 0.310 92 A C -0.263 177.223 177.584 -0.162 0.000 1.066 92 A CA -0.501 51.418 52.037 -0.196 0.000 0.839 92 A CB -0.521 18.355 19.000 -0.208 0.000 1.192 92 A HN 0.501 nan 8.150 nan 0.000 0.496 93 I N 1.894 122.342 120.570 -0.202 0.000 2.587 93 I HA 0.147 4.317 4.170 -0.000 0.000 0.284 93 I C -2.240 173.751 176.117 -0.210 0.000 1.134 93 I CA -1.319 59.831 61.300 -0.250 0.000 1.410 93 I CB 0.733 38.453 38.000 -0.466 0.000 1.392 93 I HN 0.270 nan 8.210 nan 0.000 0.545 94 P HA 0.267 nan 4.420 nan 0.000 0.275 94 P C -0.919 176.330 177.300 -0.085 0.000 1.227 94 P CA -0.351 62.687 63.100 -0.103 0.000 0.781 94 P CB 0.807 32.465 31.700 -0.070 0.000 0.906 95 L N 3.553 124.732 121.223 -0.075 0.000 2.346 95 L HA 0.390 4.730 4.340 -0.000 0.000 0.276 95 L C 1.408 178.266 176.870 -0.021 0.000 1.006 95 L CA -0.345 54.481 54.840 -0.022 0.000 0.817 95 L CB 1.520 43.553 42.059 -0.043 0.000 1.272 95 L HN 0.202 nan 8.230 nan 0.000 0.421 96 R N -0.020 120.492 120.500 0.021 0.000 2.200 96 R HA 0.012 4.352 4.340 -0.000 0.000 0.234 96 R C -0.032 176.261 176.300 -0.012 0.000 1.127 96 R CA 0.746 56.848 56.100 0.003 0.000 0.989 96 R CB -0.081 30.229 30.300 0.016 0.000 0.869 96 R HN 0.569 nan 8.270 nan 0.000 0.459 97 S N -1.880 113.808 115.700 -0.019 0.000 2.568 97 S HA 0.227 4.697 4.470 -0.000 0.000 0.293 97 S C 0.487 174.998 174.600 -0.148 0.000 1.089 97 S CA -0.584 57.599 58.200 -0.028 0.000 0.945 97 S CB 2.008 65.251 63.200 0.070 0.000 1.077 97 S HN 0.220 nan 8.310 nan 0.000 0.485 98 S N 0.400 115.884 115.700 -0.359 0.000 2.441 98 S HA 0.070 4.540 4.470 -0.000 0.000 0.224 98 S C 0.291 174.557 174.600 -0.557 0.000 1.043 98 S CA -0.180 57.672 58.200 -0.579 0.000 0.948 98 S CB -0.182 62.436 63.200 -0.970 0.000 0.810 98 S HN 0.792 nan 8.310 nan 0.000 0.504 99 W N 4.447 125.639 121.300 -0.181 0.000 1.371 99 W HA 0.387 5.047 4.660 -0.000 0.000 0.482 99 W C -0.604 175.760 176.519 -0.259 0.000 0.640 99 W CA -0.988 56.194 57.345 -0.270 0.000 2.164 99 W CB -0.834 28.492 29.460 -0.223 0.000 1.613 99 W HN 0.039 nan 8.180 nan 0.000 0.212 100 V N 2.734 122.556 119.914 -0.153 0.000 2.530 100 V HA 0.077 4.197 4.120 -0.000 0.000 0.282 100 V C 0.813 176.841 176.094 -0.110 0.000 1.048 100 V CA 0.085 62.329 62.300 -0.094 0.000 0.997 100 V CB 1.311 33.083 31.823 -0.084 0.000 0.987 100 V HN 0.340 nan 8.190 nan 0.000 0.477 101 M N 2.046 121.638 119.600 -0.013 0.000 2.379 101 M HA 0.217 4.697 4.480 -0.000 0.000 0.265 101 M C 0.569 176.934 176.300 0.109 0.000 1.095 101 M CA 0.447 55.793 55.300 0.076 0.000 1.075 101 M CB 1.178 33.784 32.600 0.009 0.000 1.443 101 M HN 0.787 nan 8.290 nan 0.000 0.519 102 T N 0.217 114.810 114.554 0.064 0.000 2.853 102 T HA 0.581 4.931 4.350 -0.000 0.000 0.311 102 T C -1.923 172.796 174.700 0.033 0.000 1.307 102 T CA -0.752 61.381 62.100 0.054 0.000 1.019 102 T CB 1.693 70.581 68.868 0.034 0.000 1.264 102 T HN 0.397 nan 8.240 nan 0.000 0.497 103 C N 1.764 121.081 119.300 0.029 0.000 3.082 103 C HA 1.035 5.495 4.460 -0.000 0.000 0.324 103 C C -0.556 174.418 174.990 -0.025 0.000 1.210 103 C CA -0.424 58.607 59.018 0.021 0.000 1.366 103 C CB 0.539 28.310 27.740 0.051 0.000 1.756 103 C HN 1.350 nan 8.230 nan 0.000 0.485 104 A N 1.170 123.970 122.820 -0.034 0.000 2.556 104 A HA 0.850 5.170 4.320 -0.000 0.000 0.294 104 A C -2.122 175.615 177.584 0.254 0.000 1.091 104 A CA -0.374 51.574 52.037 -0.148 0.000 0.704 104 A CB 1.439 20.308 19.000 -0.219 0.000 1.300 104 A HN 1.246 nan 8.150 nan 0.000 0.406 105 Y N 1.003 121.535 120.300 0.387 0.000 2.341 105 Y HA 0.596 5.146 4.550 -0.000 0.000 0.338 105 Y C 0.525 176.662 175.900 0.394 0.000 0.965 105 Y CA -0.815 57.574 58.100 0.482 0.000 1.108 105 Y CB 1.582 40.364 38.460 0.538 0.000 1.180 105 Y HN 0.995 nan 8.280 nan 0.000 0.458 106 A N 7.509 130.537 122.820 0.347 0.000 2.462 106 A HA 0.311 4.631 4.320 -0.000 0.000 0.243 106 A C -1.758 175.878 177.584 0.086 0.000 1.076 106 A CA -1.054 50.889 52.037 -0.156 0.000 0.773 106 A CB 0.096 18.690 19.000 -0.678 0.000 1.010 106 A HN 0.707 nan 8.150 nan 0.000 0.493 107 P HA -0.191 nan 4.420 nan 0.000 0.217 107 P C 1.662 178.968 177.300 0.009 0.000 1.148 107 P CA 2.014 65.150 63.100 0.059 0.000 0.828 107 P CB 0.128 31.870 31.700 0.070 0.000 0.783 108 S N -2.010 113.690 115.700 0.000 0.000 2.406 108 S HA 0.103 4.573 4.470 -0.000 0.000 0.228 108 S C 1.835 176.426 174.600 -0.014 0.000 1.020 108 S CA 0.984 59.181 58.200 -0.005 0.000 0.965 108 S CB -1.299 61.906 63.200 0.007 0.000 0.798 108 S HN 0.284 nan 8.310 nan 0.000 0.488 109 G N 1.418 110.227 108.800 0.015 0.000 2.175 109 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.244 109 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.244 109 G C 0.631 175.579 174.900 0.080 0.000 0.982 109 G CA 0.253 45.393 45.100 0.065 0.000 0.641 109 G HN 0.486 nan 8.290 nan 0.000 0.527 110 N N -0.524 118.147 118.700 -0.049 0.000 2.446 110 N HA 0.212 4.952 4.740 -0.000 0.000 0.179 110 N C 0.131 175.268 175.510 -0.622 0.000 1.054 110 N CA 0.918 53.778 53.050 -0.317 0.000 0.905 110 N CB 0.073 38.330 38.487 -0.385 0.000 0.973 110 N HN 0.603 nan 8.380 nan 0.000 0.448 111 Y N -1.362 118.905 120.300 -0.056 0.000 2.615 111 Y HA 0.505 5.055 4.550 -0.000 0.000 0.341 111 Y C -0.183 175.711 175.900 -0.010 0.000 1.089 111 Y CA -1.410 56.654 58.100 -0.061 0.000 1.049 111 Y CB 1.621 39.993 38.460 -0.147 0.000 1.296 111 Y HN -0.295 nan 8.280 nan 0.000 0.470 112 V N -1.141 118.950 119.914 0.295 0.000 3.078 112 V HA 1.067 5.187 4.120 -0.000 0.000 0.311 112 V C -0.844 175.529 176.094 0.465 0.000 1.138 112 V CA -1.069 61.388 62.300 0.261 0.000 1.007 112 V CB 1.427 33.191 31.823 -0.099 0.000 1.045 112 V HN 1.080 nan 8.190 nan 0.000 0.432 113 A N 1.007 124.036 122.820 0.349 0.000 2.532 113 A HA 1.071 5.391 4.320 -0.000 0.000 0.290 113 A C -0.309 177.337 177.584 0.103 0.000 1.143 113 A CA -0.054 52.083 52.037 0.167 0.000 0.728 113 A CB 1.632 20.520 19.000 -0.185 0.000 1.317 113 A HN 2.727 nan 8.150 nan 0.000 0.414 114 C N -1.962 117.380 119.300 0.070 0.000 3.216 114 C HA 1.019 5.479 4.460 -0.000 0.000 0.346 114 C C 0.059 175.061 174.990 0.019 0.000 1.384 114 C CA 0.084 59.135 59.018 0.055 0.000 1.208 114 C CB 1.029 28.833 27.740 0.106 0.000 1.483 114 C HN 2.734 nan 8.230 nan 0.000 0.453 115 G N -0.919 107.893 108.800 0.020 0.000 2.320 115 G HA2 0.924 4.883 3.960 -0.000 0.000 0.296 115 G HA3 0.924 4.883 3.960 -0.000 0.000 0.296 115 G C -0.456 174.464 174.900 0.034 0.000 1.306 115 G CA 0.481 45.591 45.100 0.018 0.000 0.836 115 G HN 2.758 nan 8.290 nan 0.000 0.517 116 G N -1.840 106.995 108.800 0.058 0.000 2.586 116 G HA2 0.384 4.344 3.960 -0.000 0.000 0.105 116 G HA3 0.384 4.344 3.960 -0.000 0.000 0.105 116 G C 0.666 175.641 174.900 0.124 0.000 1.129 116 G CA 0.046 45.186 45.100 0.066 0.000 1.127 116 G HN 1.065 nan 8.290 nan 0.000 0.532 117 L N 2.025 123.317 121.223 0.114 0.000 2.450 117 L HA 0.041 4.381 4.340 -0.000 0.000 0.224 117 L C 2.314 179.248 176.870 0.108 0.000 1.149 117 L CA 1.601 56.515 54.840 0.124 0.000 0.816 117 L CB -0.383 41.683 42.059 0.012 0.000 0.932 117 L HN 0.660 nan 8.230 nan 0.000 0.449 118 D N -1.209 119.259 120.400 0.113 0.000 2.348 118 D HA -0.186 4.454 4.640 -0.000 0.000 0.216 118 D C 0.464 176.806 176.300 0.070 0.000 0.970 118 D CA 0.355 54.407 54.000 0.087 0.000 0.889 118 D CB -0.421 40.426 40.800 0.077 0.000 0.912 118 D HN 0.205 nan 8.370 nan 0.000 0.524 119 N N -0.285 118.469 118.700 0.089 0.000 2.741 119 N HA -0.134 4.606 4.740 -0.000 0.000 0.250 119 N C -0.960 174.598 175.510 0.081 0.000 1.115 119 N CA 0.738 53.847 53.050 0.098 0.000 0.724 119 N CB -1.312 37.228 38.487 0.088 0.000 1.090 119 N HN 0.423 nan 8.380 nan 0.000 0.558 120 I N -0.468 120.121 120.570 0.032 0.000 2.582 120 I HA 0.298 4.468 4.170 -0.000 0.000 0.292 120 I C 0.180 176.239 176.117 -0.097 0.000 1.066 120 I CA -0.958 60.314 61.300 -0.047 0.000 1.053 120 I CB 1.753 39.718 38.000 -0.058 0.000 1.241 120 I HN 0.119 nan 8.210 nan 0.000 0.421 121 C N 5.199 124.365 119.300 -0.224 0.000 2.251 121 C HA 0.647 5.107 4.460 -0.000 0.000 0.323 121 C C 0.433 175.237 174.990 -0.311 0.000 1.241 121 C CA -0.019 58.842 59.018 -0.262 0.000 1.601 121 C CB -0.485 27.023 27.740 -0.385 0.000 2.251 121 C HN 0.793 nan 8.230 nan 0.000 0.488 122 S N 6.061 121.616 115.700 -0.241 0.000 2.457 122 S HA 0.609 5.079 4.470 -0.000 0.000 0.289 122 S C -0.434 173.902 174.600 -0.441 0.000 1.163 122 S CA -0.392 57.581 58.200 -0.378 0.000 1.078 122 S CB 0.825 63.767 63.200 -0.430 0.000 0.987 122 S HN 0.654 nan 8.310 nan 0.000 0.482 123 I N 3.187 123.501 120.570 -0.427 0.000 2.385 123 I HA 0.355 4.525 4.170 -0.000 0.000 0.294 123 I C -0.871 175.045 176.117 -0.336 0.000 0.988 123 I CA -0.478 60.703 61.300 -0.197 0.000 1.265 123 I CB 0.444 38.384 38.000 -0.100 0.000 1.388 123 I HN 0.530 nan 8.210 nan 0.000 0.480 124 Y N 4.634 125.017 120.300 0.138 0.000 2.331 124 Y HA 0.380 4.930 4.550 -0.000 0.000 0.334 124 Y C 0.365 176.351 175.900 0.144 0.000 0.960 124 Y CA -0.909 57.239 58.100 0.080 0.000 1.130 124 Y CB 1.145 39.592 38.460 -0.021 0.000 1.164 124 Y HN 0.471 nan 8.280 nan 0.000 0.458 125 N N 3.212 122.055 118.700 0.238 0.000 2.530 125 N HA 0.226 4.966 4.740 -0.000 0.000 0.273 125 N C -0.065 175.375 175.510 -0.117 0.000 1.173 125 N CA 0.401 53.450 53.050 -0.002 0.000 0.967 125 N CB 0.993 39.492 38.487 0.020 0.000 1.109 125 N HN 0.838 nan 8.380 nan 0.000 0.453 126 L N 2.174 123.248 121.223 -0.247 0.000 2.588 126 L HA 0.181 4.521 4.340 -0.000 0.000 0.194 126 L C 1.801 178.584 176.870 -0.144 0.000 1.070 126 L CA -0.062 54.646 54.840 -0.220 0.000 0.852 126 L CB -0.401 41.551 42.059 -0.177 0.000 1.199 126 L HN 0.333 nan 8.230 nan 0.000 0.486 127 K N 0.500 120.801 120.400 -0.165 0.000 1.997 127 K HA 0.058 4.378 4.320 -0.000 0.000 0.212 127 K C 1.950 178.491 176.600 -0.098 0.000 1.033 127 K CA 1.663 57.889 56.287 -0.101 0.000 0.950 127 K CB -1.254 31.187 32.500 -0.099 0.000 0.751 127 K HN 0.047 nan 8.250 nan 0.000 0.444 128 T N 2.235 116.708 114.554 -0.136 0.000 2.837 128 T HA -0.189 4.161 4.350 -0.000 0.000 0.266 128 T C 0.832 175.501 174.700 -0.051 0.000 1.077 128 T CA 1.376 63.427 62.100 -0.083 0.000 1.133 128 T CB -0.196 68.624 68.868 -0.081 0.000 0.830 128 T HN 0.204 nan 8.240 nan 0.000 0.512 129 R N 1.498 121.962 120.500 -0.060 0.000 3.057 129 R HA 0.222 4.562 4.340 -0.000 0.000 0.291 129 R C -0.327 175.957 176.300 -0.027 0.000 1.394 129 R CA -0.381 55.700 56.100 -0.032 0.000 1.630 129 R CB 0.628 30.915 30.300 -0.022 0.000 1.268 129 R HN 0.222 nan 8.270 nan 0.000 0.621 130 E N 1.581 121.771 120.200 -0.016 0.000 2.493 130 E HA 0.069 4.419 4.350 -0.000 0.000 0.255 130 E C 0.410 177.012 176.600 0.004 0.000 0.999 130 E CA 1.312 57.712 56.400 0.001 0.000 0.934 130 E CB 0.693 30.394 29.700 0.003 0.000 0.940 130 E HN 0.709 nan 8.360 nan 0.000 0.473 131 G N 5.074 113.882 108.800 0.014 0.000 2.113 131 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.082 131 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.082 131 G C -0.414 174.491 174.900 0.009 0.000 1.155 131 G CA -0.182 44.924 45.100 0.010 0.000 1.241 131 G HN 0.613 nan 8.290 nan 0.000 0.453 132 N N 1.037 119.735 118.700 -0.003 0.000 2.422 132 N HA 0.340 5.080 4.740 -0.000 0.000 0.264 132 N C -0.048 175.448 175.510 -0.024 0.000 1.063 132 N CA 0.168 53.212 53.050 -0.010 0.000 0.959 132 N CB 1.565 40.047 38.487 -0.008 0.000 1.087 132 N HN 0.782 nan 8.380 nan 0.000 0.483 133 V N 5.985 125.865 119.914 -0.056 0.000 2.421 133 V HA 0.172 4.292 4.120 -0.000 0.000 0.271 133 V C 0.174 176.276 176.094 0.014 0.000 1.031 133 V CA -0.267 61.984 62.300 -0.082 0.000 1.032 133 V CB -0.469 31.205 31.823 -0.248 0.000 1.009 133 V HN 0.734 nan 8.190 nan 0.000 0.477 134 R N 4.759 125.293 120.500 0.055 0.000 2.732 134 R HA 0.712 5.052 4.340 -0.000 0.000 0.278 134 R C -0.682 175.690 176.300 0.119 0.000 0.976 134 R CA -0.762 55.393 56.100 0.090 0.000 0.963 134 R CB 1.862 32.183 30.300 0.035 0.000 1.150 134 R HN 0.486 nan 8.270 nan 0.000 0.478 135 V N 3.437 123.389 119.914 0.062 0.000 2.450 135 V HA 0.023 4.143 4.120 -0.000 0.000 0.281 135 V C 0.225 176.235 176.094 -0.140 0.000 1.019 135 V CA 0.528 62.691 62.300 -0.228 0.000 1.062 135 V CB 0.697 32.313 31.823 -0.345 0.000 0.979 135 V HN 1.002 nan 8.190 nan 0.000 0.477 136 S N 7.041 122.671 115.700 -0.117 0.000 2.470 136 S HA 0.311 4.781 4.470 -0.000 0.000 0.225 136 S C 0.625 175.164 174.600 -0.102 0.000 1.006 136 S CA 0.245 58.415 58.200 -0.050 0.000 0.934 136 S CB -0.018 63.215 63.200 0.056 0.000 0.778 136 S HN 0.753 nan 8.310 nan 0.000 0.517 137 R N 0.762 121.155 120.500 -0.179 0.000 2.643 137 R HA 0.387 4.727 4.340 -0.000 0.000 0.269 137 R C -1.620 174.527 176.300 -0.254 0.000 1.037 137 R CA -0.299 55.688 56.100 -0.189 0.000 0.894 137 R CB 1.448 31.637 30.300 -0.186 0.000 1.238 137 R HN 0.132 nan 8.270 nan 0.000 0.459 138 E N 3.164 123.228 120.200 -0.226 0.000 2.402 138 E HA 0.280 4.630 4.350 -0.000 0.000 0.244 138 E C -0.497 175.934 176.600 -0.282 0.000 0.945 138 E CA -0.438 55.815 56.400 -0.245 0.000 0.774 138 E CB 1.598 31.195 29.700 -0.171 0.000 1.296 138 E HN 0.297 nan 8.360 nan 0.000 0.414 139 L N 2.705 123.653 121.223 -0.459 0.000 2.385 139 L HA 0.342 4.682 4.340 -0.000 0.000 0.281 139 L C 0.234 176.746 176.870 -0.596 0.000 1.106 139 L CA -0.129 54.249 54.840 -0.771 0.000 0.856 139 L CB 0.382 41.520 42.059 -1.534 0.000 1.186 139 L HN 0.430 nan 8.230 nan 0.000 0.453 140 A N 2.371 125.058 122.820 -0.222 0.000 2.350 140 A HA 0.849 5.169 4.320 -0.000 0.000 0.324 140 A C 0.655 178.417 177.584 0.296 0.000 1.118 140 A CA 0.346 52.398 52.037 0.025 0.000 0.783 140 A CB 1.675 20.682 19.000 0.011 0.000 1.236 140 A HN 0.830 nan 8.150 nan 0.000 0.457 141 G N 0.204 109.170 108.800 0.276 0.000 3.751 141 G HA2 0.015 3.975 3.960 -0.000 0.000 0.216 141 G HA3 0.015 3.975 3.960 -0.000 0.000 0.216 141 G C 0.059 175.003 174.900 0.073 0.000 0.911 141 G CA -0.272 44.930 45.100 0.171 0.000 0.869 141 G HN 0.833 nan 8.290 nan 0.000 0.462 142 H N 1.382 120.575 119.070 0.205 0.000 2.629 142 H HA 0.422 4.978 4.556 -0.000 0.000 0.357 142 H C 1.277 176.632 175.328 0.045 0.000 1.121 142 H CA 1.000 57.113 56.048 0.108 0.000 1.406 142 H CB 1.396 31.241 29.762 0.138 0.000 1.456 142 H HN 0.139 nan 8.280 nan 0.000 0.579 143 T N 0.384 115.031 114.554 0.155 0.000 3.251 143 T HA 0.411 4.761 4.350 -0.000 0.000 0.259 143 T C 0.604 175.301 174.700 -0.006 0.000 0.998 143 T CA -0.133 62.001 62.100 0.056 0.000 0.905 143 T CB -0.082 68.802 68.868 0.026 0.000 1.067 143 T HN 0.671 nan 8.240 nan 0.000 0.569 144 G N 0.838 109.622 108.800 -0.026 0.000 2.608 144 G HA2 0.491 4.451 3.960 -0.000 0.000 0.291 144 G HA3 0.491 4.451 3.960 -0.000 0.000 0.291 144 G C -1.060 173.759 174.900 -0.135 0.000 1.425 144 G CA -1.156 43.840 45.100 -0.173 0.000 0.787 144 G HN 0.353 nan 8.290 nan 0.000 0.484 145 Y N -0.525 119.763 120.300 -0.020 0.000 2.652 145 Y HA 0.477 5.027 4.550 -0.000 0.000 0.344 145 Y C 0.295 176.164 175.900 -0.051 0.000 1.254 145 Y CA -1.518 56.570 58.100 -0.021 0.000 1.480 145 Y CB 0.365 38.816 38.460 -0.015 0.000 1.345 145 Y HN 0.395 nan 8.280 nan 0.000 0.617 146 L N 3.939 125.302 121.223 0.233 0.000 2.283 146 L HA 0.286 4.626 4.340 -0.000 0.000 0.287 146 L C 0.906 177.873 176.870 0.162 0.000 1.073 146 L CA 0.652 55.566 54.840 0.125 0.000 0.822 146 L CB 0.405 42.507 42.059 0.072 0.000 1.186 146 L HN 0.913 nan 8.230 nan 0.000 0.436 147 S N 2.628 118.437 115.700 0.181 0.000 2.458 147 S HA 0.140 4.610 4.470 -0.000 0.000 0.223 147 S C 0.674 175.318 174.600 0.073 0.000 1.019 147 S CA 0.123 58.402 58.200 0.132 0.000 0.937 147 S CB -0.179 63.140 63.200 0.197 0.000 0.788 147 S HN 0.640 nan 8.310 nan 0.000 0.511 148 C N 0.680 120.013 119.300 0.056 0.000 3.307 148 C HA 0.738 5.198 4.460 -0.000 0.000 0.333 148 C C -1.554 173.434 174.990 -0.003 0.000 1.291 148 C CA -0.618 58.419 59.018 0.032 0.000 1.273 148 C CB 0.834 28.606 27.740 0.054 0.000 1.580 148 C HN 0.907 nan 8.230 nan 0.000 0.481 149 C N 3.717 122.986 119.300 -0.052 0.000 3.239 149 C HA 0.961 5.421 4.460 -0.000 0.000 0.329 149 C C -1.452 173.436 174.990 -0.170 0.000 1.252 149 C CA -0.643 58.300 59.018 -0.124 0.000 1.323 149 C CB 1.843 29.466 27.740 -0.195 0.000 1.663 149 C HN 1.014 nan 8.230 nan 0.000 0.487 150 R N 1.250 121.634 120.500 -0.194 0.000 2.515 150 R HA 0.453 4.793 4.340 -0.000 0.000 0.278 150 R C -1.726 174.517 176.300 -0.095 0.000 1.107 150 R CA -0.531 55.493 56.100 -0.127 0.000 0.945 150 R CB 1.341 31.629 30.300 -0.020 0.000 1.219 150 R HN 0.829 nan 8.270 nan 0.000 0.434 151 F N 2.494 122.449 119.950 0.008 0.000 2.495 151 F HA 0.081 4.608 4.527 -0.000 0.000 0.365 151 F C 1.688 177.514 175.800 0.042 0.000 1.090 151 F CA -0.125 57.894 58.000 0.032 0.000 1.235 151 F CB 0.624 39.669 39.000 0.076 0.000 1.119 151 F HN 0.389 nan 8.300 nan 0.000 0.562 152 L N 1.602 122.971 121.223 0.243 0.000 2.354 152 L HA 0.138 4.478 4.340 -0.000 0.000 0.212 152 L C 0.023 176.982 176.870 0.148 0.000 1.091 152 L CA 0.800 55.729 54.840 0.148 0.000 0.828 152 L CB -0.571 41.546 42.059 0.096 0.000 0.973 152 L HN 0.759 nan 8.230 nan 0.000 0.461 153 D N -5.382 115.126 120.400 0.180 0.000 2.865 153 D HA 0.077 4.717 4.640 -0.000 0.000 0.343 153 D C 0.052 176.396 176.300 0.074 0.000 1.372 153 D CA -0.535 53.527 54.000 0.103 0.000 0.862 153 D CB -0.086 40.758 40.800 0.074 0.000 1.425 153 D HN -0.342 nan 8.370 nan 0.000 0.501 154 D N -1.111 119.292 120.400 0.005 0.000 2.218 154 D HA -0.069 4.571 4.640 -0.000 0.000 0.204 154 D C 0.723 176.971 176.300 -0.086 0.000 0.976 154 D CA 1.169 55.126 54.000 -0.071 0.000 0.853 154 D CB -0.203 40.628 40.800 0.052 0.000 0.939 154 D HN 0.399 nan 8.370 nan 0.000 0.481 155 N N -0.413 118.289 118.700 0.004 0.000 2.214 155 N HA 0.049 4.789 4.740 -0.000 0.000 0.214 155 N C -0.886 174.663 175.510 0.065 0.000 1.132 155 N CA 0.012 53.066 53.050 0.006 0.000 0.856 155 N CB 0.467 38.956 38.487 0.004 0.000 1.020 155 N HN -0.022 nan 8.380 nan 0.000 0.509 156 Q N 0.504 120.380 119.800 0.128 0.000 2.284 156 Q HA 0.419 4.759 4.340 -0.000 0.000 0.269 156 Q C -1.717 174.385 176.000 0.169 0.000 1.026 156 Q CA -0.523 55.361 55.803 0.135 0.000 0.831 156 Q CB 2.861 31.662 28.738 0.106 0.000 1.322 156 Q HN 0.200 nan 8.270 nan 0.000 0.419 157 I N 1.400 122.028 120.570 0.096 0.000 2.827 157 I HA 0.549 4.719 4.170 -0.000 0.000 0.298 157 I C -1.520 174.625 176.117 0.047 0.000 1.235 157 I CA -1.016 60.262 61.300 -0.036 0.000 1.021 157 I CB 2.028 39.816 38.000 -0.353 0.000 1.259 157 I HN 0.408 nan 8.210 nan 0.000 0.427 158 V N 4.531 124.409 119.914 -0.060 0.000 2.630 158 V HA 0.680 4.800 4.120 -0.000 0.000 0.305 158 V C -0.095 175.980 176.094 -0.032 0.000 1.046 158 V CA -0.308 61.941 62.300 -0.085 0.000 0.934 158 V CB 1.964 33.516 31.823 -0.453 0.000 1.003 158 V HN 0.844 nan 8.190 nan 0.000 0.451 159 T N 0.002 114.628 114.554 0.119 0.000 2.906 159 T HA 0.737 5.087 4.350 -0.000 0.000 0.295 159 T C -0.493 174.300 174.700 0.155 0.000 1.061 159 T CA -0.675 61.529 62.100 0.174 0.000 1.000 159 T CB 1.834 70.961 68.868 0.433 0.000 1.103 159 T HN 0.819 nan 8.240 nan 0.000 0.486 160 S N 0.753 116.491 115.700 0.065 0.000 2.532 160 S HA 0.855 5.325 4.470 -0.000 0.000 0.301 160 S C -0.467 174.069 174.600 -0.107 0.000 1.083 160 S CA -0.753 57.464 58.200 0.027 0.000 1.025 160 S CB 1.743 64.991 63.200 0.080 0.000 1.056 160 S HN 1.127 nan 8.310 nan 0.000 0.494 161 S N 0.442 116.018 115.700 -0.207 0.000 2.579 161 S HA 0.650 5.120 4.470 -0.000 0.000 0.272 161 S C 1.041 175.490 174.600 -0.253 0.000 1.141 161 S CA -0.196 57.820 58.200 -0.306 0.000 0.843 161 S CB 0.989 63.693 63.200 -0.827 0.000 1.122 161 S HN 1.212 nan 8.310 nan 0.000 0.468 162 G N 1.282 109.773 108.800 -0.515 0.000 2.498 162 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.219 162 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.219 162 G C 0.730 175.399 174.900 -0.385 0.000 1.119 162 G CA 1.013 45.673 45.100 -0.734 0.000 0.766 162 G HN 0.889 nan 8.290 nan 0.000 0.552 163 D N -0.706 119.525 120.400 -0.282 0.000 2.358 163 D HA 0.040 4.680 4.640 -0.000 0.000 0.241 163 D C 1.070 177.344 176.300 -0.043 0.000 1.094 163 D CA 0.812 54.738 54.000 -0.123 0.000 0.907 163 D CB -0.621 40.158 40.800 -0.034 0.000 0.893 163 D HN 0.123 nan 8.370 nan 0.000 0.528 164 T N -2.085 112.442 114.554 -0.047 0.000 5.979 164 T HA -0.181 4.169 4.350 -0.000 0.000 0.273 164 T C 0.476 175.249 174.700 0.121 0.000 2.195 164 T CA 1.525 63.653 62.100 0.046 0.000 3.693 164 T CB -2.110 66.799 68.868 0.068 0.000 0.944 164 T HN 0.756 nan 8.240 nan 0.000 1.117 165 T N -1.723 112.881 114.554 0.083 0.000 2.910 165 T HA 0.767 5.117 4.350 -0.000 0.000 0.287 165 T C -0.063 174.727 174.700 0.150 0.000 1.050 165 T CA -0.581 61.597 62.100 0.131 0.000 1.011 165 T CB 2.430 71.373 68.868 0.125 0.000 1.195 165 T HN 0.343 nan 8.240 nan 0.000 0.540 166 C N 0.536 119.946 119.300 0.184 0.000 2.889 166 C HA 1.021 5.481 4.460 -0.000 0.000 0.307 166 C C -0.004 175.163 174.990 0.294 0.000 1.251 166 C CA -0.480 58.688 59.018 0.251 0.000 1.593 166 C CB 1.141 28.988 27.740 0.178 0.000 2.104 166 C HN 1.325 nan 8.230 nan 0.000 0.476 167 A N 1.393 124.353 122.820 0.233 0.000 2.572 167 A HA 0.800 5.120 4.320 -0.000 0.000 0.295 167 A C -1.712 175.833 177.584 -0.066 0.000 1.072 167 A CA -0.373 51.591 52.037 -0.121 0.000 0.691 167 A CB 1.146 19.746 19.000 -0.666 0.000 1.291 167 A HN 0.930 nan 8.150 nan 0.000 0.404 168 L N 1.407 122.537 121.223 -0.155 0.000 2.296 168 L HA 0.673 5.013 4.340 -0.000 0.000 0.286 168 L C -1.652 175.128 176.870 -0.149 0.000 1.023 168 L CA -0.538 54.298 54.840 -0.007 0.000 0.812 168 L CB 0.908 43.020 42.059 0.087 0.000 1.223 168 L HN 0.851 nan 8.230 nan 0.000 0.421 169 W N 3.348 124.607 121.300 -0.068 0.000 2.666 169 W HA 0.325 4.985 4.660 -0.000 0.000 0.334 169 W C -0.166 176.319 176.519 -0.057 0.000 1.051 169 W CA -0.588 56.709 57.345 -0.080 0.000 1.224 169 W CB 1.056 30.457 29.460 -0.099 0.000 1.405 169 W HN 0.371 nan 8.180 nan 0.000 0.513 170 D N 3.210 123.725 120.400 0.193 0.000 2.347 170 D HA 0.160 4.800 4.640 -0.000 0.000 0.235 170 D C 1.028 177.388 176.300 0.100 0.000 1.149 170 D CA 0.050 54.112 54.000 0.102 0.000 0.850 170 D CB 0.846 41.679 40.800 0.056 0.000 1.061 170 D HN 0.411 nan 8.370 nan 0.000 0.487 171 I N 2.831 123.432 120.570 0.052 0.000 2.069 171 I HA -0.274 3.896 4.170 -0.000 0.000 0.237 171 I C 2.324 178.420 176.117 -0.033 0.000 1.053 171 I CA 0.855 62.144 61.300 -0.019 0.000 1.311 171 I CB -0.078 37.880 38.000 -0.069 0.000 1.030 171 I HN 0.473 nan 8.210 nan 0.000 0.398 172 E N 0.591 120.771 120.200 -0.032 0.000 2.086 172 E HA -0.295 4.055 4.350 -0.000 0.000 0.205 172 E C 2.181 178.775 176.600 -0.011 0.000 1.027 172 E CA 2.548 58.932 56.400 -0.026 0.000 0.830 172 E CB -0.525 29.166 29.700 -0.014 0.000 0.751 172 E HN 0.621 nan 8.360 nan 0.000 0.456 173 T N -3.192 111.367 114.554 0.009 0.000 3.055 173 T HA 0.119 4.469 4.350 -0.000 0.000 0.265 173 T C 1.506 176.226 174.700 0.033 0.000 1.111 173 T CA 1.210 63.320 62.100 0.016 0.000 1.118 173 T CB -0.012 68.867 68.868 0.019 0.000 0.909 173 T HN 0.312 nan 8.240 nan 0.000 0.501 174 G N 1.117 109.947 108.800 0.050 0.000 2.168 174 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.257 174 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.257 174 G C -0.151 174.892 174.900 0.238 0.000 0.997 174 G CA 0.152 45.301 45.100 0.082 0.000 0.708 174 G HN 0.657 nan 8.290 nan 0.000 0.520 175 Q N -0.171 119.748 119.800 0.198 0.000 2.222 175 Q HA 0.397 4.737 4.340 -0.000 0.000 0.252 175 Q C 0.426 176.451 176.000 0.042 0.000 0.926 175 Q CA -0.405 55.473 55.803 0.125 0.000 0.899 175 Q CB 0.899 29.645 28.738 0.014 0.000 1.250 175 Q HN 0.579 nan 8.270 nan 0.000 0.441 176 Q N 1.422 121.027 119.800 -0.325 0.000 2.402 176 Q HA 0.100 4.439 4.340 -0.000 0.000 0.238 176 Q C 0.564 176.301 176.000 -0.438 0.000 1.126 176 Q CA 0.003 55.338 55.803 -0.780 0.000 0.904 176 Q CB 0.294 28.390 28.738 -1.071 0.000 1.357 176 Q HN 0.611 nan 8.270 nan 0.000 0.491 177 T N 1.099 115.472 114.554 -0.301 0.000 2.665 177 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 177 T C 0.574 175.113 174.700 -0.268 0.000 1.035 177 T CA 1.350 63.330 62.100 -0.200 0.000 1.151 177 T CB 0.201 69.004 68.868 -0.108 0.000 0.862 177 T HN 0.473 nan 8.240 nan 0.000 0.438 178 T N 0.918 115.239 114.554 -0.388 0.000 2.956 178 T HA 0.461 4.811 4.350 -0.000 0.000 0.312 178 T C -0.964 173.284 174.700 -0.754 0.000 1.151 178 T CA -0.734 61.049 62.100 -0.528 0.000 1.024 178 T CB 2.254 70.794 68.868 -0.546 0.000 1.140 178 T HN -0.100 nan 8.240 nan 0.000 0.473 179 T N 2.684 116.799 114.554 -0.730 0.000 2.786 179 T HA 0.567 4.917 4.350 -0.000 0.000 0.283 179 T C -0.885 173.395 174.700 -0.701 0.000 0.992 179 T CA -0.481 61.245 62.100 -0.623 0.000 0.954 179 T CB 0.111 68.754 68.868 -0.374 0.000 0.934 179 T HN 0.371 nan 8.240 nan 0.000 0.440 180 F N 3.044 122.819 119.950 -0.292 0.000 2.334 180 F HA 0.453 4.980 4.527 -0.000 0.000 0.367 180 F C 1.238 176.773 175.800 -0.442 0.000 1.115 180 F CA -0.930 56.740 58.000 -0.550 0.000 1.116 180 F CB 0.835 39.157 39.000 -1.129 0.000 1.230 180 F HN 0.462 nan 8.300 nan 0.000 0.484 181 T N -0.923 113.630 114.554 -0.002 0.000 2.912 181 T HA 0.831 5.181 4.350 -0.000 0.000 0.288 181 T C 0.443 175.385 174.700 0.404 0.000 1.030 181 T CA -0.063 62.133 62.100 0.160 0.000 1.020 181 T CB 2.049 70.968 68.868 0.086 0.000 1.056 181 T HN 0.767 nan 8.240 nan 0.000 0.480 182 G N 0.773 109.786 108.800 0.357 0.000 4.003 182 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.204 182 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.204 182 G C -0.068 174.934 174.900 0.171 0.000 1.077 182 G CA -0.561 44.694 45.100 0.259 0.000 0.872 182 G HN 0.952 nan 8.290 nan 0.000 0.350 183 H N 1.347 120.581 119.070 0.275 0.000 2.913 183 H HA 0.377 4.933 4.556 -0.000 0.000 0.365 183 H C 1.209 176.603 175.328 0.109 0.000 1.155 183 H CA 1.716 57.866 56.048 0.170 0.000 1.417 183 H CB 0.969 30.850 29.762 0.198 0.000 1.386 183 H HN 0.265 nan 8.280 nan 0.000 0.614 184 T N -0.045 114.647 114.554 0.230 0.000 3.355 184 T HA 0.514 4.864 4.350 -0.000 0.000 0.276 184 T C 0.358 175.120 174.700 0.104 0.000 1.003 184 T CA -0.120 62.058 62.100 0.131 0.000 0.943 184 T CB -0.142 68.780 68.868 0.090 0.000 1.158 184 T HN 0.778 nan 8.240 nan 0.000 0.513 185 G N 0.114 108.979 108.800 0.108 0.000 2.506 185 G HA2 0.474 4.434 3.960 -0.000 0.000 0.292 185 G HA3 0.474 4.434 3.960 -0.000 0.000 0.292 185 G C -2.095 172.812 174.900 0.012 0.000 1.425 185 G CA -0.996 44.135 45.100 0.051 0.000 0.788 185 G HN 0.179 nan 8.290 nan 0.000 0.490 186 D N 0.319 120.716 120.400 -0.005 0.000 2.434 186 D HA 0.318 4.957 4.640 -0.000 0.000 0.252 186 D C 0.723 176.997 176.300 -0.044 0.000 1.185 186 D CA 0.271 54.257 54.000 -0.023 0.000 0.886 186 D CB 1.399 42.230 40.800 0.052 0.000 1.148 186 D HN 0.232 nan 8.370 nan 0.000 0.483 187 V N 4.409 124.277 119.914 -0.077 0.000 2.479 187 V HA -0.030 4.090 4.120 -0.000 0.000 0.281 187 V C 1.201 177.299 176.094 0.006 0.000 1.031 187 V CA -0.095 62.127 62.300 -0.130 0.000 1.038 187 V CB 0.981 32.767 31.823 -0.062 0.000 0.981 187 V HN 0.581 nan 8.190 nan 0.000 0.478 188 M N 2.918 122.518 119.600 -0.001 0.000 2.486 188 M HA 0.163 4.643 4.480 -0.000 0.000 0.264 188 M C 0.686 177.018 176.300 0.055 0.000 1.125 188 M CA 0.569 55.900 55.300 0.051 0.000 1.144 188 M CB -0.169 32.445 32.600 0.023 0.000 1.353 188 M HN 0.869 nan 8.290 nan 0.000 0.466 189 S N 0.536 116.269 115.700 0.055 0.000 2.595 189 S HA 0.726 5.196 4.470 -0.000 0.000 0.270 189 S C -1.023 173.652 174.600 0.125 0.000 1.145 189 S CA -1.248 57.001 58.200 0.082 0.000 0.825 189 S CB 1.810 65.052 63.200 0.070 0.000 1.107 189 S HN 0.273 nan 8.310 nan 0.000 0.461 190 L N -1.604 119.710 121.223 0.151 0.000 2.415 190 L HA 1.033 5.373 4.340 -0.000 0.000 0.256 190 L C -0.694 176.314 176.870 0.231 0.000 1.010 190 L CA -0.596 54.386 54.840 0.236 0.000 0.826 190 L CB 1.877 44.092 42.059 0.261 0.000 1.405 190 L HN 0.852 nan 8.230 nan 0.000 0.410 191 S N 1.284 117.177 115.700 0.321 0.000 2.572 191 S HA 0.722 5.192 4.470 -0.000 0.000 0.274 191 S C -1.061 173.792 174.600 0.423 0.000 1.150 191 S CA -0.584 57.824 58.200 0.347 0.000 0.944 191 S CB 0.988 64.423 63.200 0.391 0.000 1.071 191 S HN 0.732 nan 8.310 nan 0.000 0.479 192 L N 3.882 125.249 121.223 0.240 0.000 2.326 192 L HA 0.628 4.968 4.340 -0.000 0.000 0.278 192 L C 0.897 177.619 176.870 -0.246 0.000 1.092 192 L CA -0.651 54.244 54.840 0.092 0.000 0.810 192 L CB 1.091 43.178 42.059 0.046 0.000 1.153 192 L HN 0.800 nan 8.230 nan 0.000 0.439 193 A N 4.671 127.097 122.820 -0.658 0.000 2.445 193 A HA 0.277 4.597 4.320 -0.000 0.000 0.242 193 A C -1.549 175.758 177.584 -0.462 0.000 1.075 193 A CA -0.966 50.310 52.037 -1.269 0.000 0.777 193 A CB -0.057 18.350 19.000 -0.988 0.000 1.013 193 A HN 0.640 nan 8.150 nan 0.000 0.493 194 P HA -0.212 nan 4.420 nan 0.000 0.217 194 P C 0.695 177.952 177.300 -0.072 0.000 1.151 194 P CA 1.871 64.903 63.100 -0.114 0.000 0.849 194 P CB 0.045 31.709 31.700 -0.060 0.000 0.787 195 D N -2.035 118.318 120.400 -0.078 0.000 2.355 195 D HA -0.078 4.562 4.640 -0.000 0.000 0.218 195 D C 0.725 177.016 176.300 -0.014 0.000 1.004 195 D CA 1.480 55.464 54.000 -0.026 0.000 0.880 195 D CB -1.410 39.386 40.800 -0.005 0.000 0.911 195 D HN 0.237 nan 8.370 nan 0.000 0.528 196 T N -2.828 111.700 114.554 -0.043 0.000 8.089 196 T HA -0.377 3.973 4.350 -0.000 0.000 0.315 196 T C 1.353 176.078 174.700 0.042 0.000 2.025 196 T CA 1.450 63.549 62.100 -0.003 0.000 3.021 196 T CB -2.146 66.737 68.868 0.026 0.000 2.356 196 T HN 0.400 nan 8.240 nan 0.000 1.220 197 R N 0.701 121.225 120.500 0.039 0.000 2.152 197 R HA 0.330 4.670 4.340 -0.000 0.000 0.232 197 R C 0.965 177.339 176.300 0.123 0.000 1.117 197 R CA 1.445 57.593 56.100 0.080 0.000 0.981 197 R CB -0.166 30.176 30.300 0.070 0.000 0.870 197 R HN 0.552 nan 8.270 nan 0.000 0.451 198 L N -1.541 119.747 121.223 0.109 0.000 2.397 198 L HA 0.555 4.895 4.340 -0.000 0.000 0.251 198 L C -0.883 176.127 176.870 0.233 0.000 1.064 198 L CA -1.437 53.508 54.840 0.175 0.000 0.859 198 L CB 1.716 43.871 42.059 0.160 0.000 1.468 198 L HN -0.141 nan 8.230 nan 0.000 0.411 199 F N -1.090 118.927 119.950 0.112 0.000 2.686 199 F HA 0.878 5.405 4.527 -0.000 0.000 0.311 199 F C -1.693 174.266 175.800 0.265 0.000 1.128 199 F CA -1.099 56.999 58.000 0.163 0.000 0.946 199 F CB 1.390 40.407 39.000 0.028 0.000 1.336 199 F HN 0.224 nan 8.300 nan 0.000 0.457 200 V N 1.551 121.605 119.914 0.234 0.000 2.960 200 V HA 0.884 5.003 4.120 -0.000 0.000 0.315 200 V C -1.137 175.010 176.094 0.087 0.000 1.087 200 V CA -0.052 62.160 62.300 -0.147 0.000 0.982 200 V CB 2.333 33.763 31.823 -0.656 0.000 1.039 200 V HN 1.310 nan 8.190 nan 0.000 0.437 201 S N 3.112 118.861 115.700 0.081 0.000 2.541 201 S HA 0.864 5.334 4.470 -0.000 0.000 0.280 201 S C -0.397 174.306 174.600 0.171 0.000 1.112 201 S CA -0.233 58.131 58.200 0.272 0.000 0.925 201 S CB 1.682 65.252 63.200 0.618 0.000 1.067 201 S HN 1.386 nan 8.310 nan 0.000 0.479 202 G N 0.334 109.182 108.800 0.081 0.000 2.415 202 G HA2 0.773 4.733 3.960 -0.000 0.000 0.327 202 G HA3 0.773 4.733 3.960 -0.000 0.000 0.327 202 G C -0.533 174.312 174.900 -0.093 0.000 1.182 202 G CA -0.639 44.477 45.100 0.027 0.000 0.924 202 G HN 1.189 nan 8.290 nan 0.000 0.470 203 A N 0.688 123.419 122.820 -0.147 0.000 2.486 203 A HA 0.574 4.894 4.320 -0.000 0.000 0.289 203 A C 0.919 178.462 177.584 -0.069 0.000 1.176 203 A CA -0.427 51.469 52.037 -0.234 0.000 0.757 203 A CB 0.739 19.342 19.000 -0.661 0.000 1.337 203 A HN 0.853 nan 8.150 nan 0.000 0.423 204 C N 0.527 119.803 119.300 -0.040 0.000 2.491 204 C HA 0.004 4.464 4.460 -0.000 0.000 0.277 204 C C 1.473 176.483 174.990 0.034 0.000 1.455 204 C CA 1.018 60.041 59.018 0.009 0.000 1.758 204 C CB -1.570 26.187 27.740 0.028 0.000 1.745 204 C HN 0.874 nan 8.230 nan 0.000 0.558 205 D N 0.624 121.057 120.400 0.055 0.000 2.336 205 D HA 0.206 4.846 4.640 -0.000 0.000 0.229 205 D C 1.237 177.595 176.300 0.095 0.000 1.061 205 D CA 0.813 54.867 54.000 0.090 0.000 0.875 205 D CB -0.447 40.436 40.800 0.139 0.000 0.904 205 D HN 0.364 nan 8.370 nan 0.000 0.525 206 A N -0.691 122.177 122.820 0.080 0.000 2.887 206 A HA -0.148 4.172 4.320 -0.000 0.000 0.257 206 A C 0.692 178.362 177.584 0.143 0.000 1.372 206 A CA 0.980 53.077 52.037 0.099 0.000 0.879 206 A CB -2.371 16.696 19.000 0.111 0.000 1.082 206 A HN 0.898 nan 8.150 nan 0.000 0.703 207 S N -1.523 114.265 115.700 0.146 0.000 2.634 207 S HA 0.949 5.419 4.470 -0.000 0.000 0.296 207 S C -0.306 174.405 174.600 0.186 0.000 1.104 207 S CA 0.147 58.439 58.200 0.152 0.000 0.920 207 S CB 2.100 65.371 63.200 0.118 0.000 1.111 207 S HN 2.078 nan 8.310 nan 0.000 0.493 208 A N 1.393 124.283 122.820 0.115 0.000 2.365 208 A HA 0.827 5.147 4.320 -0.000 0.000 0.318 208 A C -0.694 176.897 177.584 0.012 0.000 1.091 208 A CA -0.877 51.207 52.037 0.078 0.000 0.763 208 A CB 1.122 20.092 19.000 -0.049 0.000 1.248 208 A HN 0.802 nan 8.150 nan 0.000 0.442 209 K N 0.836 121.148 120.400 -0.146 0.000 2.371 209 K HA 0.558 4.878 4.320 -0.000 0.000 0.251 209 K C -1.673 174.513 176.600 -0.689 0.000 0.934 209 K CA -0.757 55.206 56.287 -0.539 0.000 0.798 209 K CB 2.491 34.328 32.500 -1.105 0.000 1.204 209 K HN 0.507 nan 8.250 nan 0.000 0.427 210 L N 2.884 123.740 121.223 -0.612 0.000 2.282 210 L HA 0.524 4.864 4.340 -0.000 0.000 0.288 210 L C -1.841 174.672 176.870 -0.595 0.000 1.033 210 L CA -0.048 54.530 54.840 -0.436 0.000 0.807 210 L CB 0.464 42.497 42.059 -0.043 0.000 1.209 210 L HN 0.536 nan 8.230 nan 0.000 0.423 211 W N 2.906 123.921 121.300 -0.475 0.000 2.844 211 W HA 0.414 5.073 4.660 -0.000 0.000 0.340 211 W C -0.766 175.635 176.519 -0.197 0.000 1.093 211 W CA -0.728 56.371 57.345 -0.410 0.000 1.212 211 W CB 1.220 30.170 29.460 -0.851 0.000 1.422 211 W HN 0.489 nan 8.180 nan 0.000 0.515 212 D N 1.135 121.684 120.400 0.247 0.000 2.380 212 D HA 0.225 4.865 4.640 -0.000 0.000 0.230 212 D C 0.860 177.373 176.300 0.355 0.000 1.154 212 D CA -0.129 54.013 54.000 0.237 0.000 0.859 212 D CB 1.433 42.347 40.800 0.191 0.000 1.045 212 D HN 0.185 nan 8.370 nan 0.000 0.495 213 V N 5.005 125.124 119.914 0.343 0.000 2.250 213 V HA -0.319 3.801 4.120 -0.000 0.000 0.250 213 V C 2.506 178.835 176.094 0.391 0.000 1.060 213 V CA 2.325 64.876 62.300 0.418 0.000 1.030 213 V CB -0.666 31.323 31.823 0.275 0.000 0.643 213 V HN 0.691 nan 8.190 nan 0.000 0.445 214 R N 0.932 121.578 120.500 0.244 0.000 2.070 214 R HA -0.238 4.102 4.340 -0.000 0.000 0.233 214 R C 2.328 178.719 176.300 0.152 0.000 1.137 214 R CA 2.215 58.415 56.100 0.167 0.000 0.945 214 R CB -0.362 30.009 30.300 0.119 0.000 0.845 214 R HN 0.786 nan 8.270 nan 0.000 0.430 215 E N -0.684 119.620 120.200 0.173 0.000 2.427 215 E HA 0.037 4.387 4.350 -0.000 0.000 0.196 215 E C 0.919 177.613 176.600 0.156 0.000 1.028 215 E CA 0.683 57.166 56.400 0.138 0.000 0.864 215 E CB 0.077 29.852 29.700 0.125 0.000 0.813 215 E HN 0.534 nan 8.360 nan 0.000 0.514 216 G N 0.984 109.953 108.800 0.281 0.000 2.179 216 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.257 216 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.257 216 G C 0.036 175.149 174.900 0.356 0.000 1.010 216 G CA 1.035 46.274 45.100 0.233 0.000 0.736 216 G HN 0.301 nan 8.290 nan 0.000 0.513 217 M N -1.098 118.760 119.600 0.429 0.000 2.724 217 M HA 0.494 4.974 4.480 -0.000 0.000 0.310 217 M C 0.452 177.032 176.300 0.467 0.000 1.217 217 M CA -0.852 54.688 55.300 0.399 0.000 0.894 217 M CB 2.215 34.935 32.600 0.201 0.000 1.719 217 M HN 0.194 nan 8.290 nan 0.000 0.479 218 C N 2.317 121.787 119.300 0.282 0.000 2.394 218 C HA 0.360 4.820 4.460 -0.000 0.000 0.362 218 C C 1.518 176.402 174.990 -0.177 0.000 1.268 218 C CA -0.379 58.520 59.018 -0.199 0.000 1.828 218 C CB -0.067 27.323 27.740 -0.583 0.000 2.442 218 C HN 0.857 nan 8.230 nan 0.000 0.549 219 R N 2.750 123.129 120.500 -0.202 0.000 2.075 219 R HA 0.169 4.509 4.340 -0.000 0.000 0.220 219 R C 0.350 176.537 176.300 -0.189 0.000 1.118 219 R CA 0.905 56.930 56.100 -0.126 0.000 0.986 219 R CB -0.194 30.075 30.300 -0.052 0.000 0.884 219 R HN 0.764 nan 8.270 nan 0.000 0.439 220 Q N -1.094 118.543 119.800 -0.272 0.000 2.462 220 Q HA 0.320 4.660 4.340 -0.000 0.000 0.285 220 Q C -1.308 174.434 176.000 -0.429 0.000 1.035 220 Q CA -0.415 55.170 55.803 -0.363 0.000 0.799 220 Q CB 3.043 31.530 28.738 -0.418 0.000 1.452 220 Q HN -0.132 nan 8.270 nan 0.000 0.404 221 T N 0.995 115.256 114.554 -0.489 0.000 2.840 221 T HA 0.673 5.023 4.350 -0.000 0.000 0.287 221 T C -1.664 172.798 174.700 -0.398 0.000 0.991 221 T CA -0.371 61.523 62.100 -0.343 0.000 0.964 221 T CB 0.280 68.978 68.868 -0.283 0.000 0.954 221 T HN 0.305 nan 8.240 nan 0.000 0.438 222 F N 3.515 123.342 119.950 -0.205 0.000 2.421 222 F HA 0.598 5.125 4.527 -0.000 0.000 0.337 222 F C 1.294 176.998 175.800 -0.159 0.000 1.105 222 F CA -0.565 57.295 58.000 -0.233 0.000 1.049 222 F CB 1.883 40.514 39.000 -0.616 0.000 1.139 222 F HN 0.602 nan 8.300 nan 0.000 0.479 223 T N -1.622 113.026 114.554 0.157 0.000 2.807 223 T HA 0.850 5.200 4.350 -0.000 0.000 0.277 223 T C 0.465 175.346 174.700 0.302 0.000 1.006 223 T CA -0.240 61.972 62.100 0.187 0.000 1.006 223 T CB 1.734 70.659 68.868 0.096 0.000 1.274 223 T HN 0.925 nan 8.240 nan 0.000 0.569 224 G N -0.617 108.303 108.800 0.199 0.000 3.288 224 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.195 224 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.195 224 G C 0.067 175.002 174.900 0.059 0.000 1.093 224 G CA -0.454 44.707 45.100 0.101 0.000 0.852 224 G HN 0.950 nan 8.290 nan 0.000 0.453 225 H N 2.249 121.415 119.070 0.160 0.000 2.852 225 H HA 0.316 4.872 4.556 -0.000 0.000 0.362 225 H C 0.649 176.020 175.328 0.072 0.000 1.122 225 H CA 1.234 57.346 56.048 0.107 0.000 1.419 225 H CB 0.950 30.790 29.762 0.130 0.000 1.401 225 H HN 0.588 nan 8.280 nan 0.000 0.609 226 E N 0.862 121.187 120.200 0.208 0.000 2.869 226 E HA 0.288 4.638 4.350 -0.000 0.000 0.207 226 E C -0.535 176.125 176.600 0.099 0.000 0.986 226 E CA -0.386 56.086 56.400 0.121 0.000 1.131 226 E CB 0.621 30.369 29.700 0.080 0.000 1.098 226 E HN 0.237 nan 8.360 nan 0.000 0.459 227 S N 0.500 116.261 115.700 0.102 0.000 2.636 227 S HA 0.191 4.661 4.470 -0.000 0.000 0.266 227 S C -1.425 173.178 174.600 0.005 0.000 1.147 227 S CA -0.945 57.284 58.200 0.048 0.000 0.815 227 S CB 1.215 64.437 63.200 0.037 0.000 1.119 227 S HN 0.120 nan 8.310 nan 0.000 0.470 228 D N 1.474 121.867 120.400 -0.011 0.000 2.488 228 D HA 0.169 4.809 4.640 -0.000 0.000 0.238 228 D C -0.235 176.003 176.300 -0.103 0.000 1.138 228 D CA 0.561 54.542 54.000 -0.032 0.000 0.873 228 D CB 0.207 41.000 40.800 -0.012 0.000 1.183 228 D HN 0.341 nan 8.370 nan 0.000 0.458 229 I N 2.558 123.064 120.570 -0.107 0.000 2.269 229 I HA 0.055 4.225 4.170 -0.000 0.000 0.293 229 I C 1.161 177.230 176.117 -0.081 0.000 1.106 229 I CA -0.171 61.038 61.300 -0.152 0.000 1.248 229 I CB 0.010 37.946 38.000 -0.106 0.000 1.444 229 I HN 0.208 nan 8.210 nan 0.000 0.497 230 N N 4.137 122.784 118.700 -0.088 0.000 2.409 230 N HA 0.106 4.846 4.740 -0.000 0.000 0.179 230 N C 0.459 175.948 175.510 -0.035 0.000 1.032 230 N CA 0.111 53.128 53.050 -0.055 0.000 0.898 230 N CB 0.347 38.789 38.487 -0.075 0.000 0.971 230 N HN 0.609 nan 8.380 nan 0.000 0.441 231 A N 0.603 123.399 122.820 -0.039 0.000 2.498 231 A HA 0.765 5.085 4.320 -0.000 0.000 0.298 231 A C -1.472 176.132 177.584 0.033 0.000 1.075 231 A CA -0.471 51.564 52.037 -0.002 0.000 0.714 231 A CB 1.673 20.657 19.000 -0.026 0.000 1.299 231 A HN 0.096 nan 8.150 nan 0.000 0.407 232 I N 0.362 120.977 120.570 0.074 0.000 2.680 232 I HA 0.533 4.703 4.170 -0.000 0.000 0.291 232 I C -1.702 174.507 176.117 0.154 0.000 1.244 232 I CA -0.221 61.150 61.300 0.120 0.000 1.042 232 I CB 1.739 39.788 38.000 0.082 0.000 1.277 232 I HN 0.831 nan 8.210 nan 0.000 0.423 233 C N 7.145 126.565 119.300 0.200 0.000 2.551 233 C HA 0.531 4.991 4.460 -0.000 0.000 0.332 233 C C -0.502 174.744 174.990 0.427 0.000 1.139 233 C CA -0.601 58.578 59.018 0.269 0.000 1.328 233 C CB 0.716 28.557 27.740 0.169 0.000 1.903 233 C HN 0.680 nan 8.230 nan 0.000 0.459 234 F N 3.846 124.007 119.950 0.352 0.000 2.506 234 F HA 0.370 4.897 4.527 -0.000 0.000 0.351 234 F C 0.193 176.297 175.800 0.506 0.000 1.136 234 F CA 0.428 58.670 58.000 0.404 0.000 1.298 234 F CB 0.492 39.645 39.000 0.254 0.000 1.145 234 F HN 0.630 nan 8.300 nan 0.000 0.593 235 F N 6.506 126.740 119.950 0.473 0.000 2.384 235 F HA 0.342 4.869 4.527 -0.000 0.000 0.338 235 F C -1.567 174.323 175.800 0.149 0.000 1.103 235 F CA -2.467 55.581 58.000 0.080 0.000 1.157 235 F CB 0.913 39.806 39.000 -0.178 0.000 1.167 235 F HN 0.332 nan 8.300 nan 0.000 0.529 236 P HA -0.292 nan 4.420 nan 0.000 0.219 236 P C 0.500 177.704 177.300 -0.160 0.000 1.153 236 P CA 2.072 64.901 63.100 -0.451 0.000 0.865 236 P CB -0.078 31.190 31.700 -0.720 0.000 0.788 237 N N -2.117 116.570 118.700 -0.021 0.000 2.336 237 N HA 0.095 4.835 4.740 -0.000 0.000 0.189 237 N C 1.171 176.826 175.510 0.241 0.000 1.113 237 N CA 0.757 53.898 53.050 0.152 0.000 0.858 237 N CB -0.940 37.679 38.487 0.219 0.000 0.970 237 N HN 0.189 nan 8.380 nan 0.000 0.471 238 G N 0.304 109.329 108.800 0.374 0.000 2.168 238 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.263 238 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.263 238 G C 0.649 175.866 174.900 0.528 0.000 0.977 238 G CA 0.446 45.845 45.100 0.499 0.000 0.659 238 G HN 0.472 nan 8.290 nan 0.000 0.533 239 N N 0.194 119.130 118.700 0.393 0.000 2.282 239 N HA 0.480 5.220 4.740 -0.000 0.000 0.185 239 N C 0.893 176.506 175.510 0.172 0.000 1.099 239 N CA 1.078 54.280 53.050 0.254 0.000 0.878 239 N CB 0.692 39.277 38.487 0.165 0.000 0.993 239 N HN 1.011 nan 8.380 nan 0.000 0.481 240 A N 0.282 123.206 122.820 0.174 0.000 2.564 240 A HA 0.786 5.106 4.320 -0.000 0.000 0.288 240 A C -1.677 175.959 177.584 0.088 0.000 1.164 240 A CA -0.662 51.370 52.037 -0.008 0.000 0.712 240 A CB 1.121 19.988 19.000 -0.221 0.000 1.303 240 A HN 0.100 nan 8.150 nan 0.000 0.418 241 F N -2.679 117.222 119.950 -0.083 0.000 2.703 241 F HA 0.818 5.345 4.527 -0.000 0.000 0.308 241 F C -0.423 175.466 175.800 0.149 0.000 1.126 241 F CA -0.573 57.419 58.000 -0.014 0.000 0.959 241 F CB 0.888 39.599 39.000 -0.483 0.000 1.297 241 F HN 1.072 nan 8.300 nan 0.000 0.441 242 A N 1.092 124.124 122.820 0.353 0.000 2.311 242 A HA 0.940 5.260 4.320 -0.000 0.000 0.334 242 A C -0.505 177.228 177.584 0.250 0.000 1.139 242 A CA -0.239 51.889 52.037 0.152 0.000 0.830 242 A CB 1.188 20.091 19.000 -0.162 0.000 1.234 242 A HN 1.315 nan 8.150 nan 0.000 0.483 243 T N -1.473 113.222 114.554 0.234 0.000 2.900 243 T HA 0.731 5.081 4.350 -0.000 0.000 0.295 243 T C -0.125 174.640 174.700 0.108 0.000 1.044 243 T CA -0.098 62.145 62.100 0.238 0.000 0.995 243 T CB 1.724 70.856 68.868 0.440 0.000 1.072 243 T HN 1.376 nan 8.240 nan 0.000 0.473 244 G N 0.165 108.956 108.800 -0.014 0.000 2.461 244 G HA2 0.609 4.569 3.960 -0.000 0.000 0.323 244 G HA3 0.609 4.569 3.960 -0.000 0.000 0.323 244 G C -0.901 173.890 174.900 -0.181 0.000 1.229 244 G CA -0.658 44.383 45.100 -0.098 0.000 0.941 244 G HN 0.932 nan 8.290 nan 0.000 0.477 245 S N 0.183 115.768 115.700 -0.192 0.000 2.651 245 S HA 0.398 4.868 4.470 -0.000 0.000 0.279 245 S C -0.125 174.408 174.600 -0.112 0.000 1.148 245 S CA -0.654 57.405 58.200 -0.235 0.000 0.837 245 S CB 1.843 64.722 63.200 -0.534 0.000 1.138 245 S HN 0.369 nan 8.310 nan 0.000 0.478 246 D N 1.328 121.682 120.400 -0.078 0.000 2.371 246 D HA 0.014 4.653 4.640 -0.000 0.000 0.221 246 D C 0.699 177.009 176.300 0.016 0.000 0.986 246 D CA 0.677 54.660 54.000 -0.028 0.000 0.899 246 D CB -0.128 40.662 40.800 -0.016 0.000 0.902 246 D HN 0.713 nan 8.370 nan 0.000 0.530 247 D N -0.222 120.205 120.400 0.045 0.000 2.324 247 D HA 0.154 4.794 4.640 -0.000 0.000 0.235 247 D C 0.927 177.279 176.300 0.088 0.000 1.095 247 D CA 0.371 54.421 54.000 0.083 0.000 0.871 247 D CB -0.252 40.629 40.800 0.135 0.000 0.906 247 D HN -0.008 nan 8.370 nan 0.000 0.522 248 A N -0.639 122.227 122.820 0.077 0.000 2.860 248 A HA -0.122 4.198 4.320 -0.000 0.000 0.267 248 A C 0.662 178.325 177.584 0.132 0.000 1.421 248 A CA 1.236 53.344 52.037 0.119 0.000 0.831 248 A CB -2.698 16.388 19.000 0.144 0.000 1.041 248 A HN 0.837 nan 8.150 nan 0.000 0.623 249 T N -3.270 111.346 114.554 0.103 0.000 2.906 249 T HA 0.672 5.022 4.350 -0.000 0.000 0.295 249 T C -0.244 174.516 174.700 0.099 0.000 1.061 249 T CA -0.270 61.866 62.100 0.061 0.000 1.000 249 T CB 2.038 70.910 68.868 0.007 0.000 1.103 249 T HN 0.942 nan 8.240 nan 0.000 0.486 250 C N 1.657 120.945 119.300 -0.021 0.000 2.397 250 C HA 0.874 5.334 4.460 -0.000 0.000 0.343 250 C C 0.361 175.378 174.990 0.045 0.000 1.188 250 C CA -0.733 58.294 59.018 0.015 0.000 1.992 250 C CB 0.851 28.508 27.740 -0.140 0.000 2.358 250 C HN 0.952 nan 8.230 nan 0.000 0.518 251 R N 1.250 121.792 120.500 0.069 0.000 2.774 251 R HA 0.647 4.987 4.340 -0.000 0.000 0.272 251 R C -1.665 174.545 176.300 -0.150 0.000 1.000 251 R CA -0.753 55.247 56.100 -0.167 0.000 0.906 251 R CB 1.695 31.721 30.300 -0.456 0.000 1.227 251 R HN 0.551 nan 8.270 nan 0.000 0.468 252 L N 2.967 123.989 121.223 -0.335 0.000 2.325 252 L HA 0.552 4.892 4.340 -0.000 0.000 0.281 252 L C -1.593 174.916 176.870 -0.601 0.000 1.004 252 L CA -0.436 54.248 54.840 -0.259 0.000 0.823 252 L CB 0.965 43.004 42.059 -0.033 0.000 1.236 252 L HN 0.555 nan 8.230 nan 0.000 0.415 253 F N 2.867 122.414 119.950 -0.672 0.000 2.522 253 F HA 0.443 4.970 4.527 -0.000 0.000 0.324 253 F C 0.231 175.634 175.800 -0.662 0.000 1.077 253 F CA -0.568 56.965 58.000 -0.779 0.000 0.944 253 F CB 1.920 40.047 39.000 -1.455 0.000 1.175 253 F HN 0.380 nan 8.300 nan 0.000 0.468 254 D N 2.276 122.613 120.400 -0.104 0.000 2.505 254 D HA 0.252 4.892 4.640 -0.000 0.000 0.249 254 D C 0.497 176.916 176.300 0.198 0.000 1.082 254 D CA -0.373 53.615 54.000 -0.020 0.000 0.839 254 D CB 2.064 42.851 40.800 -0.022 0.000 1.317 254 D HN 0.328 nan 8.370 nan 0.000 0.497 255 L N 3.917 125.270 121.223 0.216 0.000 1.994 255 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 255 L C 2.453 179.478 176.870 0.260 0.000 1.071 255 L CA 1.652 56.710 54.840 0.363 0.000 0.745 255 L CB -0.620 41.614 42.059 0.291 0.000 0.892 255 L HN 0.416 nan 8.230 nan 0.000 0.431 256 R N -0.484 120.113 120.500 0.160 0.000 2.081 256 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 256 R C 2.259 178.609 176.300 0.084 0.000 1.131 256 R CA 1.344 57.505 56.100 0.102 0.000 0.960 256 R CB -1.004 29.339 30.300 0.072 0.000 0.856 256 R HN 0.379 nan 8.270 nan 0.000 0.436 257 A N 0.438 123.315 122.820 0.094 0.000 2.014 257 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 257 A C 0.608 178.245 177.584 0.089 0.000 1.163 257 A CA 1.104 53.183 52.037 0.070 0.000 0.652 257 A CB -0.263 18.767 19.000 0.050 0.000 0.808 257 A HN 0.427 nan 8.150 nan 0.000 0.449 258 D N -1.572 118.933 120.400 0.174 0.000 2.837 258 D HA -0.183 4.457 4.640 -0.000 0.000 0.230 258 D C 0.137 176.490 176.300 0.087 0.000 1.152 258 D CA 1.568 55.598 54.000 0.049 0.000 0.736 258 D CB -1.370 39.352 40.800 -0.130 0.000 1.084 258 D HN 0.924 nan 8.370 nan 0.000 0.429 259 Q N -1.896 118.117 119.800 0.355 0.000 2.907 259 Q HA 0.278 4.618 4.340 -0.000 0.000 0.310 259 Q C -1.135 175.032 176.000 0.278 0.000 0.861 259 Q CA -1.235 54.788 55.803 0.367 0.000 0.769 259 Q CB 0.394 29.206 28.738 0.123 0.000 1.465 259 Q HN 0.224 nan 8.270 nan 0.000 0.449 260 E N 0.369 120.556 120.200 -0.022 0.000 2.349 260 E HA 0.249 4.599 4.350 -0.000 0.000 0.265 260 E C -0.379 176.035 176.600 -0.310 0.000 1.064 260 E CA -0.598 55.505 56.400 -0.494 0.000 0.886 260 E CB 0.842 29.967 29.700 -0.959 0.000 1.036 260 E HN 0.486 nan 8.360 nan 0.000 0.413 261 L N 1.182 122.201 121.223 -0.339 0.000 2.408 261 L HA 0.347 4.687 4.340 -0.000 0.000 0.215 261 L C 0.198 176.896 176.870 -0.286 0.000 1.081 261 L CA 0.690 55.383 54.840 -0.244 0.000 0.840 261 L CB -0.196 41.741 42.059 -0.203 0.000 1.002 261 L HN 0.813 nan 8.230 nan 0.000 0.468 262 M N -2.217 117.146 119.600 -0.395 0.000 2.605 262 M HA 0.401 4.881 4.480 -0.000 0.000 0.281 262 M C -1.382 174.501 176.300 -0.695 0.000 1.166 262 M CA -0.097 54.895 55.300 -0.514 0.000 0.875 262 M CB 1.803 34.084 32.600 -0.532 0.000 1.732 262 M HN -0.237 nan 8.290 nan 0.000 0.504 263 T N 3.056 117.159 114.554 -0.753 0.000 2.829 263 T HA 0.700 5.050 4.350 -0.000 0.000 0.280 263 T C -1.765 172.395 174.700 -0.899 0.000 0.999 263 T CA -0.121 61.571 62.100 -0.679 0.000 0.983 263 T CB 0.632 69.238 68.868 -0.437 0.000 0.968 263 T HN 0.432 nan 8.240 nan 0.000 0.446 264 Y N 2.276 122.266 120.300 -0.518 0.000 2.356 264 Y HA 0.587 5.137 4.550 -0.000 0.000 0.334 264 Y C 0.688 176.004 175.900 -0.974 0.000 0.958 264 Y CA -0.652 56.899 58.100 -0.915 0.000 1.196 264 Y CB 1.185 38.818 38.460 -1.378 0.000 1.137 264 Y HN 0.754 nan 8.280 nan 0.000 0.485 265 S N 1.235 116.577 115.700 -0.598 0.000 2.611 265 S HA 0.558 5.028 4.470 -0.000 0.000 0.270 265 S C -1.767 172.906 174.600 0.120 0.000 1.131 265 S CA -1.109 56.971 58.200 -0.201 0.000 0.826 265 S CB 1.454 64.611 63.200 -0.073 0.000 1.095 265 S HN 0.724 nan 8.310 nan 0.000 0.461 266 H N 0.087 119.280 119.070 0.205 0.000 2.637 266 H HA 0.354 4.910 4.556 -0.000 0.000 0.363 266 H C -0.117 175.266 175.328 0.091 0.000 1.131 266 H CA -0.758 55.384 56.048 0.157 0.000 1.183 266 H CB 1.715 31.584 29.762 0.180 0.000 1.637 266 H HN 0.861 nan 8.280 nan 0.000 0.531 267 D N 0.549 121.054 120.400 0.175 0.000 2.354 267 D HA -0.194 4.446 4.640 -0.000 0.000 0.216 267 D C 0.820 177.173 176.300 0.089 0.000 0.970 267 D CA 0.763 54.822 54.000 0.097 0.000 0.905 267 D CB -0.008 40.822 40.800 0.051 0.000 0.903 267 D HN 0.524 nan 8.370 nan 0.000 0.508 268 N N 0.573 119.342 118.700 0.114 0.000 2.238 268 N HA 0.060 4.800 4.740 -0.000 0.000 0.222 268 N C -0.429 175.129 175.510 0.079 0.000 1.133 268 N CA -0.337 52.758 53.050 0.076 0.000 0.854 268 N CB -0.115 38.399 38.487 0.045 0.000 1.041 268 N HN 0.272 nan 8.380 nan 0.000 0.510 269 I N 1.757 122.396 120.570 0.114 0.000 2.437 269 I HA 0.277 4.447 4.170 -0.000 0.000 0.279 269 I C 0.933 177.121 176.117 0.118 0.000 1.028 269 I CA -0.665 60.695 61.300 0.100 0.000 1.142 269 I CB 1.291 39.368 38.000 0.128 0.000 1.266 269 I HN 0.019 nan 8.210 nan 0.000 0.461 270 I N 1.961 122.583 120.570 0.087 0.000 4.057 270 I HA 0.200 4.370 4.170 -0.000 0.000 0.334 270 I C 1.007 177.173 176.117 0.082 0.000 1.308 270 I CA -0.272 61.076 61.300 0.079 0.000 1.125 270 I CB 0.122 38.152 38.000 0.051 0.000 1.034 270 I HN 0.514 nan 8.210 nan 0.000 0.401 271 C N 1.651 121.012 119.300 0.101 0.000 2.500 271 C HA 0.802 5.262 4.460 -0.000 0.000 0.367 271 C C 1.275 176.327 174.990 0.103 0.000 1.283 271 C CA -0.346 58.725 59.018 0.089 0.000 2.456 271 C CB 0.172 27.959 27.740 0.078 0.000 2.457 271 C HN 0.418 nan 8.230 nan 0.000 0.632 272 G N 0.704 109.522 108.800 0.030 0.000 2.539 272 G HA2 0.521 4.481 3.960 -0.000 0.000 0.258 272 G HA3 0.521 4.481 3.960 -0.000 0.000 0.258 272 G C -0.824 173.993 174.900 -0.138 0.000 1.202 272 G CA -0.484 44.594 45.100 -0.035 0.000 0.851 272 G HN 0.726 nan 8.290 nan 0.000 0.556 273 I N 0.303 120.729 120.570 -0.241 0.000 2.385 273 I HA 0.279 4.449 4.170 -0.000 0.000 0.294 273 I C 1.608 177.571 176.117 -0.257 0.000 0.988 273 I CA -0.220 60.828 61.300 -0.419 0.000 1.265 273 I CB 2.023 39.741 38.000 -0.470 0.000 1.388 273 I HN 0.666 nan 8.210 nan 0.000 0.480 274 T N -0.099 114.309 114.554 -0.244 0.000 3.042 274 T HA 0.243 4.593 4.350 -0.000 0.000 0.245 274 T C 0.559 175.184 174.700 -0.124 0.000 1.029 274 T CA 0.437 62.431 62.100 -0.177 0.000 1.120 274 T CB 0.024 68.767 68.868 -0.207 0.000 0.917 274 T HN 0.557 nan 8.240 nan 0.000 0.467 275 S N -0.354 115.272 115.700 -0.123 0.000 2.588 275 S HA 0.797 5.267 4.470 -0.000 0.000 0.275 275 S C -1.386 173.175 174.600 -0.066 0.000 1.130 275 S CA -0.802 57.362 58.200 -0.061 0.000 0.855 275 S CB 2.324 65.512 63.200 -0.021 0.000 1.116 275 S HN 0.204 nan 8.310 nan 0.000 0.472 276 V N 0.798 120.692 119.914 -0.033 0.000 2.888 276 V HA 0.887 5.007 4.120 -0.000 0.000 0.309 276 V C -0.773 175.291 176.094 -0.050 0.000 1.114 276 V CA -0.281 61.978 62.300 -0.068 0.000 0.940 276 V CB 2.128 33.893 31.823 -0.097 0.000 1.021 276 V HN 1.093 nan 8.190 nan 0.000 0.426 277 S N 2.928 118.566 115.700 -0.104 0.000 2.537 277 S HA 0.784 5.254 4.470 -0.000 0.000 0.271 277 S C -1.742 172.791 174.600 -0.112 0.000 1.148 277 S CA -0.347 57.828 58.200 -0.042 0.000 0.868 277 S CB 1.149 64.391 63.200 0.071 0.000 1.115 277 S HN 0.366 nan 8.310 nan 0.000 0.461 278 F N 2.706 122.716 119.950 0.101 0.000 2.399 278 F HA 0.541 5.068 4.527 -0.000 0.000 0.328 278 F C 1.243 177.069 175.800 0.043 0.000 1.084 278 F CA -0.325 57.725 58.000 0.084 0.000 1.053 278 F CB 1.760 40.820 39.000 0.100 0.000 1.209 278 F HN 0.647 nan 8.300 nan 0.000 0.502 279 S N 1.672 117.537 115.700 0.275 0.000 2.634 279 S HA 0.198 4.668 4.470 -0.000 0.000 0.261 279 S C 1.316 175.967 174.600 0.084 0.000 1.271 279 S CA -0.620 57.659 58.200 0.132 0.000 0.985 279 S CB 0.855 64.116 63.200 0.101 0.000 0.968 279 S HN 0.768 nan 8.310 nan 0.000 0.568 280 K N 0.554 120.966 120.400 0.020 0.000 2.089 280 K HA -0.180 4.140 4.320 -0.000 0.000 0.210 280 K C 2.203 178.761 176.600 -0.069 0.000 1.048 280 K CA 1.976 58.246 56.287 -0.029 0.000 0.926 280 K CB -0.625 31.852 32.500 -0.037 0.000 0.714 280 K HN 0.794 nan 8.250 nan 0.000 0.448 281 S N -1.648 114.030 115.700 -0.036 0.000 2.496 281 S HA 0.103 4.573 4.470 -0.000 0.000 0.224 281 S C 1.409 175.962 174.600 -0.078 0.000 0.996 281 S CA 0.654 58.823 58.200 -0.051 0.000 0.927 281 S CB 0.369 63.572 63.200 0.005 0.000 0.774 281 S HN 0.584 nan 8.310 nan 0.000 0.524 282 G N 1.523 110.306 108.800 -0.028 0.000 2.175 282 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.244 282 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.244 282 G C 0.850 175.905 174.900 0.258 0.000 0.982 282 G CA 0.387 45.507 45.100 0.033 0.000 0.641 282 G HN 0.547 nan 8.290 nan 0.000 0.527 283 R N 0.119 120.727 120.500 0.180 0.000 2.115 283 R HA 0.286 4.626 4.340 -0.000 0.000 0.230 283 R C 1.061 177.473 176.300 0.187 0.000 1.111 283 R CA 1.151 57.349 56.100 0.165 0.000 0.976 283 R CB -0.217 30.146 30.300 0.106 0.000 0.870 283 R HN 0.466 nan 8.270 nan 0.000 0.445 284 L N 0.952 122.298 121.223 0.205 0.000 2.329 284 L HA 0.435 4.775 4.340 -0.000 0.000 0.279 284 L C -1.134 175.873 176.870 0.229 0.000 1.014 284 L CA -1.344 53.598 54.840 0.171 0.000 0.814 284 L CB 1.873 43.992 42.059 0.100 0.000 1.257 284 L HN -0.020 nan 8.230 nan 0.000 0.424 285 L N 4.361 125.648 121.223 0.107 0.000 2.345 285 L HA 0.534 4.874 4.340 -0.000 0.000 0.274 285 L C -1.100 175.779 176.870 0.015 0.000 0.999 285 L CA -0.175 54.624 54.840 -0.068 0.000 0.849 285 L CB 1.213 43.095 42.059 -0.295 0.000 1.220 285 L HN 0.366 nan 8.230 nan 0.000 0.422 286 L N 5.046 126.262 121.223 -0.012 0.000 2.307 286 L HA 0.899 5.239 4.340 -0.000 0.000 0.282 286 L C 0.127 177.020 176.870 0.039 0.000 1.051 286 L CA -0.001 54.854 54.840 0.025 0.000 0.804 286 L CB 1.621 43.679 42.059 -0.003 0.000 1.197 286 L HN 0.768 nan 8.230 nan 0.000 0.431 287 A N 1.575 124.471 122.820 0.126 0.000 2.449 287 A HA 0.810 5.130 4.320 -0.000 0.000 0.302 287 A C -0.209 177.438 177.584 0.106 0.000 1.048 287 A CA -0.352 51.733 52.037 0.081 0.000 0.708 287 A CB 1.370 20.417 19.000 0.077 0.000 1.274 287 A HN 0.709 nan 8.150 nan 0.000 0.410 288 G N 0.327 109.106 108.800 -0.035 0.000 2.372 288 G HA2 0.539 4.499 3.960 -0.000 0.000 0.283 288 G HA3 0.539 4.499 3.960 -0.000 0.000 0.283 288 G C -1.085 173.745 174.900 -0.117 0.000 1.177 288 G CA -0.050 45.053 45.100 0.006 0.000 0.842 288 G HN 0.478 nan 8.290 nan 0.000 0.503 289 Y N 0.266 120.555 120.300 -0.019 0.000 2.468 289 Y HA 0.268 4.818 4.550 -0.000 0.000 0.342 289 Y C 0.999 176.877 175.900 -0.036 0.000 1.021 289 Y CA -1.024 57.063 58.100 -0.021 0.000 1.079 289 Y CB 2.224 40.681 38.460 -0.004 0.000 1.226 289 Y HN 0.497 nan 8.280 nan 0.000 0.460 290 D N 0.340 120.779 120.400 0.066 0.000 2.309 290 D HA -0.145 4.495 4.640 -0.000 0.000 0.212 290 D C 0.982 177.330 176.300 0.080 0.000 0.968 290 D CA 1.331 55.334 54.000 0.006 0.000 0.882 290 D CB -0.180 40.600 40.800 -0.032 0.000 0.918 290 D HN 0.653 nan 8.370 nan 0.000 0.503 291 D N -0.664 119.752 120.400 0.027 0.000 2.324 291 D HA -0.136 4.504 4.640 -0.000 0.000 0.235 291 D C 0.309 176.447 176.300 -0.270 0.000 1.095 291 D CA -0.161 53.684 54.000 -0.259 0.000 0.871 291 D CB -0.405 40.276 40.800 -0.198 0.000 0.906 291 D HN 0.024 nan 8.370 nan 0.000 0.522 292 F N -1.637 118.334 119.950 0.034 0.000 2.544 292 F HA -0.249 4.278 4.527 -0.000 0.000 0.389 292 F C 0.163 176.026 175.800 0.104 0.000 0.588 292 F CA -0.364 57.681 58.000 0.074 0.000 1.461 292 F CB -2.522 36.539 39.000 0.102 0.000 1.995 292 F HN 0.160 nan 8.300 nan 0.000 0.282 293 N N -0.536 118.286 118.700 0.203 0.000 2.432 293 N HA 0.579 5.319 4.740 -0.000 0.000 0.292 293 N C -0.801 174.764 175.510 0.092 0.000 1.193 293 N CA -0.049 53.055 53.050 0.091 0.000 0.878 293 N CB 2.784 41.246 38.487 -0.042 0.000 1.252 293 N HN 0.222 nan 8.380 nan 0.000 0.520 294 C N 1.158 120.442 119.300 -0.026 0.000 2.340 294 C HA 0.440 4.900 4.460 -0.000 0.000 0.323 294 C C -0.683 174.217 174.990 -0.149 0.000 1.260 294 C CA -0.737 58.274 59.018 -0.012 0.000 1.464 294 C CB -1.125 26.539 27.740 -0.127 0.000 2.156 294 C HN 0.696 nan 8.230 nan 0.000 0.476 295 N N 2.859 121.496 118.700 -0.104 0.000 2.419 295 N HA 0.508 5.248 4.740 -0.000 0.000 0.277 295 N C -0.727 174.567 175.510 -0.360 0.000 1.006 295 N CA -0.401 52.406 53.050 -0.404 0.000 0.923 295 N CB 1.927 39.990 38.487 -0.707 0.000 1.140 295 N HN 0.665 nan 8.380 nan 0.000 0.488 296 V N 1.991 121.648 119.914 -0.428 0.000 2.347 296 V HA 0.529 4.649 4.120 -0.000 0.000 0.280 296 V C -1.151 174.743 176.094 -0.333 0.000 1.021 296 V CA -0.689 61.454 62.300 -0.260 0.000 0.847 296 V CB -0.139 31.589 31.823 -0.159 0.000 0.990 296 V HN 0.594 nan 8.190 nan 0.000 0.444 297 W N 3.290 124.531 121.300 -0.098 0.000 2.376 297 W HA 0.461 5.121 4.660 -0.000 0.000 0.322 297 W C 0.415 176.896 176.519 -0.064 0.000 1.160 297 W CA -0.377 56.909 57.345 -0.097 0.000 1.218 297 W CB 0.740 30.070 29.460 -0.216 0.000 1.205 297 W HN 0.622 nan 8.180 nan 0.000 0.559 298 D N 2.134 122.677 120.400 0.239 0.000 2.344 298 D HA 0.155 4.795 4.640 -0.000 0.000 0.253 298 D C 1.121 177.555 176.300 0.225 0.000 1.255 298 D CA 0.225 54.333 54.000 0.180 0.000 0.894 298 D CB 1.409 42.303 40.800 0.157 0.000 1.067 298 D HN 0.501 nan 8.370 nan 0.000 0.492 299 A N 4.652 127.573 122.820 0.169 0.000 1.948 299 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 299 A C 2.256 179.995 177.584 0.260 0.000 1.177 299 A CA 1.063 53.207 52.037 0.178 0.000 0.636 299 A CB -0.296 18.840 19.000 0.226 0.000 0.815 299 A HN 0.724 nan 8.150 nan 0.000 0.449 300 L N -1.382 119.948 121.223 0.179 0.000 2.162 300 L HA -0.055 4.285 4.340 -0.000 0.000 0.205 300 L C 2.231 179.176 176.870 0.124 0.000 1.086 300 L CA 1.122 56.039 54.840 0.127 0.000 0.778 300 L CB -0.281 41.829 42.059 0.086 0.000 0.928 300 L HN 0.295 nan 8.230 nan 0.000 0.446 301 K N 0.021 120.510 120.400 0.149 0.000 2.352 301 K HA 0.260 4.580 4.320 -0.000 0.000 0.194 301 K C 1.105 177.810 176.600 0.176 0.000 1.038 301 K CA 0.728 57.093 56.287 0.130 0.000 1.023 301 K CB 0.694 33.260 32.500 0.110 0.000 0.840 301 K HN 0.157 nan 8.250 nan 0.000 0.519 302 A N 2.047 125.047 122.820 0.300 0.000 2.945 302 A HA -0.149 4.171 4.320 -0.000 0.000 0.251 302 A C -0.457 177.409 177.584 0.470 0.000 1.355 302 A CA 0.928 53.215 52.037 0.416 0.000 0.905 302 A CB -1.919 17.153 19.000 0.121 0.000 1.104 302 A HN 0.330 nan 8.150 nan 0.000 0.733 303 D N -0.124 120.496 120.400 0.367 0.000 2.341 303 D HA 0.324 4.964 4.640 -0.000 0.000 0.245 303 D C 0.761 177.241 176.300 0.300 0.000 1.106 303 D CA -0.224 53.958 54.000 0.302 0.000 0.905 303 D CB 0.444 41.340 40.800 0.161 0.000 1.202 303 D HN 0.297 nan 8.370 nan 0.000 0.426 304 R N 1.964 122.537 120.500 0.121 0.000 2.593 304 R HA 0.264 4.604 4.340 -0.000 0.000 0.282 304 R C 0.288 176.455 176.300 -0.221 0.000 1.300 304 R CA -0.292 55.569 56.100 -0.397 0.000 1.221 304 R CB 0.063 29.983 30.300 -0.634 0.000 1.157 304 R HN 0.464 nan 8.270 nan 0.000 0.555 305 A N 2.589 125.315 122.820 -0.156 0.000 1.969 305 A HA 0.088 4.408 4.320 -0.000 0.000 0.218 305 A C 0.963 178.464 177.584 -0.138 0.000 1.169 305 A CA 1.430 53.409 52.037 -0.096 0.000 0.635 305 A CB 0.103 19.080 19.000 -0.039 0.000 0.810 305 A HN 0.676 nan 8.150 nan 0.000 0.445 306 G N -3.101 105.566 108.800 -0.222 0.000 2.649 306 G HA2 0.508 4.468 3.960 -0.000 0.000 0.290 306 G HA3 0.508 4.468 3.960 -0.000 0.000 0.290 306 G C -1.755 172.977 174.900 -0.279 0.000 1.426 306 G CA -0.099 44.877 45.100 -0.207 0.000 0.794 306 G HN 0.439 nan 8.290 nan 0.000 0.483 307 V N 0.297 120.069 119.914 -0.237 0.000 2.686 307 V HA 0.488 4.608 4.120 -0.000 0.000 0.306 307 V C -0.528 175.393 176.094 -0.288 0.000 1.065 307 V CA -0.567 61.577 62.300 -0.260 0.000 0.894 307 V CB 1.852 33.551 31.823 -0.206 0.000 1.004 307 V HN 0.631 nan 8.190 nan 0.000 0.424 308 L N 4.392 125.368 121.223 -0.412 0.000 2.335 308 L HA 0.747 5.087 4.340 -0.000 0.000 0.268 308 L C 0.271 176.883 176.870 -0.429 0.000 1.037 308 L CA -0.347 54.016 54.840 -0.794 0.000 0.895 308 L CB 1.237 42.495 42.059 -1.335 0.000 1.266 308 L HN 0.744 nan 8.230 nan 0.000 0.439 309 A N 1.526 124.281 122.820 -0.109 0.000 2.288 309 A HA 0.801 5.121 4.320 -0.000 0.000 0.320 309 A C 0.728 178.474 177.584 0.271 0.000 1.217 309 A CA 0.223 52.310 52.037 0.083 0.000 0.840 309 A CB 1.219 20.245 19.000 0.044 0.000 1.179 309 A HN 0.826 nan 8.150 nan 0.000 0.504 310 G N 0.904 109.844 108.800 0.233 0.000 4.320 310 G HA2 0.095 4.055 3.960 -0.000 0.000 0.150 310 G HA3 0.095 4.055 3.960 -0.000 0.000 0.150 310 G C 0.052 174.954 174.900 0.003 0.000 0.889 310 G CA -0.305 44.860 45.100 0.108 0.000 0.877 310 G HN 0.686 nan 8.290 nan 0.000 0.425 311 H N 1.530 120.745 119.070 0.243 0.000 2.582 311 H HA 0.292 4.848 4.556 -0.000 0.000 0.345 311 H C -0.054 175.359 175.328 0.142 0.000 1.104 311 H CA -0.025 56.134 56.048 0.185 0.000 1.390 311 H CB 1.677 31.549 29.762 0.183 0.000 1.461 311 H HN 0.064 nan 8.280 nan 0.000 0.551 312 D N 1.149 121.663 120.400 0.190 0.000 2.328 312 D HA 0.020 4.660 4.640 -0.000 0.000 0.226 312 D C 0.360 176.333 176.300 -0.545 0.000 1.066 312 D CA 0.605 54.628 54.000 0.038 0.000 0.861 312 D CB 0.743 41.604 40.800 0.102 0.000 0.912 312 D HN 0.451 nan 8.370 nan 0.000 0.521 313 N N 0.169 118.440 118.700 -0.714 0.000 3.020 313 N HA 0.084 4.824 4.740 -0.000 0.000 0.248 313 N C -0.906 174.204 175.510 -0.667 0.000 1.480 313 N CA -0.634 51.625 53.050 -1.318 0.000 0.874 313 N CB 2.262 40.468 38.487 -0.468 0.000 1.433 313 N HN -0.182 nan 8.380 nan 0.000 0.530 314 R N 1.198 121.443 120.500 -0.426 0.000 2.504 314 R HA -0.036 4.304 4.340 -0.000 0.000 0.302 314 R C -0.722 175.383 176.300 -0.324 0.000 0.893 314 R CA 0.278 56.226 56.100 -0.254 0.000 1.138 314 R CB 0.005 29.795 30.300 -0.850 0.000 0.880 314 R HN 0.199 nan 8.270 nan 0.000 0.415 315 V N 5.704 125.533 119.914 -0.141 0.000 2.405 315 V HA -0.013 4.107 4.120 -0.000 0.000 0.264 315 V C 1.280 177.229 176.094 -0.242 0.000 1.048 315 V CA 0.654 62.869 62.300 -0.142 0.000 0.966 315 V CB 1.175 33.022 31.823 0.041 0.000 1.015 315 V HN 1.013 nan 8.190 nan 0.000 0.477 316 S N 2.851 118.376 115.700 -0.292 0.000 2.492 316 S HA 0.089 4.559 4.470 -0.000 0.000 0.218 316 S C 0.606 175.122 174.600 -0.140 0.000 1.016 316 S CA 0.213 58.230 58.200 -0.305 0.000 0.916 316 S CB 0.023 63.014 63.200 -0.347 0.000 0.791 316 S HN 0.885 nan 8.310 nan 0.000 0.513 317 C N 0.179 119.439 119.300 -0.067 0.000 3.288 317 C HA 0.922 5.382 4.460 -0.000 0.000 0.318 317 C C -1.105 173.916 174.990 0.051 0.000 1.356 317 C CA -1.344 57.678 59.018 0.007 0.000 1.359 317 C CB 0.887 28.652 27.740 0.043 0.000 1.688 317 C HN 0.825 nan 8.230 nan 0.000 0.467 318 L N 0.284 121.563 121.223 0.092 0.000 2.710 318 L HA 1.000 5.340 4.340 -0.000 0.000 0.260 318 L C -0.734 176.254 176.870 0.196 0.000 0.993 318 L CA -0.153 54.771 54.840 0.141 0.000 0.877 318 L CB 1.614 43.741 42.059 0.113 0.000 1.461 318 L HN 1.551 nan 8.230 nan 0.000 0.413 319 G N 0.973 109.950 108.800 0.295 0.000 2.732 319 G HA2 0.575 4.535 3.960 -0.000 0.000 0.296 319 G HA3 0.575 4.535 3.960 -0.000 0.000 0.296 319 G C -1.992 173.202 174.900 0.490 0.000 1.448 319 G CA -0.556 44.780 45.100 0.393 0.000 0.911 319 G HN 0.539 nan 8.290 nan 0.000 0.528 320 V N 1.504 121.565 119.914 0.244 0.000 2.483 320 V HA 0.594 4.714 4.120 -0.000 0.000 0.295 320 V C 1.031 176.957 176.094 -0.280 0.000 1.035 320 V CA -0.375 61.935 62.300 0.017 0.000 0.896 320 V CB 1.584 33.427 31.823 0.034 0.000 0.986 320 V HN 1.138 nan 8.190 nan 0.000 0.447 321 T N 0.386 114.507 114.554 -0.721 0.000 2.906 321 T HA 0.013 4.363 4.350 -0.000 0.000 0.320 321 T C 0.786 175.277 174.700 -0.347 0.000 1.088 321 T CA -0.254 61.349 62.100 -0.828 0.000 1.120 321 T CB 0.483 68.793 68.868 -0.930 0.000 1.000 321 T HN 0.628 nan 8.240 nan 0.000 0.550 322 D N 1.067 121.318 120.400 -0.247 0.000 2.144 322 D HA -0.096 4.544 4.640 -0.000 0.000 0.199 322 D C 1.741 177.970 176.300 -0.118 0.000 0.984 322 D CA 1.517 55.438 54.000 -0.130 0.000 0.834 322 D CB -0.316 40.430 40.800 -0.090 0.000 0.955 322 D HN 0.893 nan 8.370 nan 0.000 0.465 323 D N -0.537 119.777 120.400 -0.142 0.000 2.363 323 D HA 0.031 4.671 4.640 -0.000 0.000 0.226 323 D C 1.503 177.742 176.300 -0.102 0.000 1.020 323 D CA 0.837 54.776 54.000 -0.101 0.000 0.892 323 D CB -0.625 40.127 40.800 -0.080 0.000 0.900 323 D HN 0.192 nan 8.370 nan 0.000 0.531 324 G N 0.473 109.193 108.800 -0.133 0.000 2.212 324 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.267 324 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.267 324 G C 0.801 175.650 174.900 -0.085 0.000 1.002 324 G CA 0.883 45.922 45.100 -0.101 0.000 0.729 324 G HN 0.405 nan 8.290 nan 0.000 0.517 325 M N -0.281 119.251 119.600 -0.112 0.000 2.506 325 M HA 0.586 5.066 4.480 -0.000 0.000 0.260 325 M C 1.185 177.451 176.300 -0.057 0.000 1.104 325 M CA 1.837 57.092 55.300 -0.074 0.000 1.112 325 M CB 0.155 32.714 32.600 -0.069 0.000 1.401 325 M HN 1.076 nan 8.290 nan 0.000 0.473 326 A N -1.482 121.275 122.820 -0.105 0.000 2.610 326 A HA 0.688 5.008 4.320 -0.000 0.000 0.291 326 A C -1.685 175.926 177.584 0.044 0.000 1.086 326 A CA -0.724 51.316 52.037 0.006 0.000 0.677 326 A CB 1.089 20.130 19.000 0.068 0.000 1.278 326 A HN 0.040 nan 8.150 nan 0.000 0.414 327 V N 0.016 120.091 119.914 0.270 0.000 2.735 327 V HA 0.884 5.004 4.120 -0.000 0.000 0.310 327 V C -0.144 176.325 176.094 0.626 0.000 1.061 327 V CA 0.114 62.644 62.300 0.383 0.000 0.913 327 V CB 1.564 33.513 31.823 0.210 0.000 1.005 327 V HN 2.169 nan 8.190 nan 0.000 0.428 328 A N 3.964 127.194 122.820 0.682 0.000 2.337 328 A HA 0.919 5.239 4.320 -0.000 0.000 0.329 328 A C -0.087 177.713 177.584 0.360 0.000 1.146 328 A CA -0.107 52.208 52.037 0.463 0.000 0.800 328 A CB 1.593 20.626 19.000 0.056 0.000 1.220 328 A HN 1.400 nan 8.150 nan 0.000 0.472 329 T N -0.257 114.546 114.554 0.414 0.000 2.841 329 T HA 0.700 5.050 4.350 -0.000 0.000 0.285 329 T C 0.049 174.909 174.700 0.266 0.000 0.991 329 T CA -0.071 62.253 62.100 0.374 0.000 0.966 329 T CB 1.489 70.708 68.868 0.584 0.000 0.962 329 T HN 1.206 nan 8.240 nan 0.000 0.438 330 G N 0.802 109.647 108.800 0.075 0.000 2.371 330 G HA2 0.600 4.560 3.960 -0.000 0.000 0.326 330 G HA3 0.600 4.560 3.960 -0.000 0.000 0.326 330 G C -0.847 173.926 174.900 -0.212 0.000 1.127 330 G CA -0.687 44.395 45.100 -0.030 0.000 0.885 330 G HN 0.915 nan 8.290 nan 0.000 0.477 331 S N 0.046 115.571 115.700 -0.292 0.000 2.618 331 S HA 0.422 4.892 4.470 -0.000 0.000 0.277 331 S C -0.109 174.482 174.600 -0.015 0.000 1.138 331 S CA -0.702 57.305 58.200 -0.322 0.000 0.844 331 S CB 0.848 63.602 63.200 -0.743 0.000 1.127 331 S HN 0.511 nan 8.310 nan 0.000 0.474 332 W N 1.896 123.063 121.300 -0.221 0.000 2.525 332 W HA 0.054 4.714 4.660 -0.000 0.000 0.259 332 W C 1.481 177.908 176.519 -0.154 0.000 1.253 332 W CA 0.913 58.158 57.345 -0.166 0.000 1.262 332 W CB -0.745 28.620 29.460 -0.159 0.000 1.122 332 W HN 0.852 nan 8.180 nan 0.000 0.607 333 D N -1.350 119.082 120.400 0.054 0.000 2.338 333 D HA -0.058 4.582 4.640 -0.000 0.000 0.239 333 D C 0.942 177.085 176.300 -0.262 0.000 1.095 333 D CA 1.021 55.017 54.000 -0.007 0.000 0.888 333 D CB -0.346 40.560 40.800 0.177 0.000 0.899 333 D HN -0.032 nan 8.370 nan 0.000 0.525 334 S N -2.330 113.255 115.700 -0.192 0.000 2.691 334 S HA -0.223 4.247 4.470 -0.000 0.000 0.262 334 S C 0.113 174.579 174.600 -0.224 0.000 1.284 334 S CA 0.805 58.854 58.200 -0.251 0.000 1.372 334 S CB -2.003 60.969 63.200 -0.380 0.000 1.693 334 S HN 0.399 nan 8.310 nan 0.000 0.647 335 F N 1.237 121.255 119.950 0.114 0.000 2.403 335 F HA 0.732 5.259 4.527 -0.000 0.000 0.326 335 F C 0.645 176.510 175.800 0.107 0.000 1.081 335 F CA -0.842 57.225 58.000 0.113 0.000 1.041 335 F CB 0.584 39.669 39.000 0.141 0.000 1.234 335 F HN 0.037 nan 8.300 nan 0.000 0.503 336 L N 1.843 123.202 121.223 0.226 0.000 2.342 336 L HA 0.572 4.912 4.340 -0.000 0.000 0.271 336 L C -0.795 176.107 176.870 0.053 0.000 1.008 336 L CA -0.879 54.013 54.840 0.085 0.000 0.818 336 L CB 2.221 44.171 42.059 -0.182 0.000 1.296 336 L HN 0.590 nan 8.230 nan 0.000 0.427 337 K N 3.863 124.334 120.400 0.119 0.000 2.535 337 K HA 0.518 4.838 4.320 -0.000 0.000 0.250 337 K C -1.390 175.181 176.600 -0.048 0.000 0.948 337 K CA -0.776 55.439 56.287 -0.119 0.000 0.796 337 K CB 2.714 35.008 32.500 -0.343 0.000 1.216 337 K HN 0.300 nan 8.250 nan 0.000 0.432 338 I N 2.304 122.788 120.570 -0.143 0.000 2.396 338 I HA 0.385 4.555 4.170 -0.000 0.000 0.292 338 I C -0.647 175.462 176.117 -0.013 0.000 0.999 338 I CA -0.537 60.839 61.300 0.127 0.000 1.310 338 I CB 0.295 38.396 38.000 0.170 0.000 1.404 338 I HN 0.539 nan 8.210 nan 0.000 0.496 339 W N 5.425 126.794 121.300 0.115 0.000 3.032 339 W HA 0.545 5.205 4.660 -0.000 0.000 0.335 339 W C -0.216 176.334 176.519 0.051 0.000 1.154 339 W CA -0.467 56.912 57.345 0.057 0.000 1.204 339 W CB 1.097 30.582 29.460 0.042 0.000 1.416 339 W HN 0.635 nan 8.180 nan 0.000 0.521 340 N N 0.000 118.860 118.700 0.267 0.000 1.763 340 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 340 N CA 0.000 53.137 53.050 0.146 0.000 0.885 340 N CB 0.000 38.541 38.487 0.090 0.000 1.341 340 N HN 0.000 nan 8.380 nan 0.000 0.667