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 1ntk_1_D DATA FIRST_RESID 1 DATA SEQUENCE SDLELHPPSY PWSHRGLLSS LDHTSIRRGF QVYKQVCSSC HSMDYVAYRH DATA SEQUENCE LVGVCYTEDE AKALAEEVEV QDGPNEDGEM FMRPGKLSDY FPKPYPNPEA DATA SEQUENCE ARAANNGALP PDLSYIVRAR HGGEDYVFSL LTGYCEPPTG VSLREGLYFN DATA SEQUENCE PYFPGQAIGM APPIYNEVLE FDDGTPATMS QVAKDVCTFL RWAAEPEHDH DATA SEQUENCE RKRMGLKMLL MMGLLLPLVY AMKRHKWSVL KSRKLAYRPP K 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.627 174.600 0.044 0.000 1.055 1 S CA 0.000 58.238 58.200 0.063 0.000 1.107 1 S CB 0.000 63.243 63.200 0.072 0.000 0.593 2 D N 0.356 120.775 120.400 0.032 0.000 2.206 2 D HA -0.147 4.493 4.640 -0.000 0.000 0.204 2 D C -0.140 176.171 176.300 0.019 0.000 1.368 2 D CA 1.827 55.841 54.000 0.023 0.000 1.622 2 D CB -0.822 39.993 40.800 0.024 0.000 1.406 2 D HN 0.554 nan 8.370 nan 0.000 0.592 3 L N 0.520 121.757 121.223 0.023 0.000 2.375 3 L HA 0.653 4.993 4.340 -0.000 0.000 0.268 3 L C 0.484 177.356 176.870 0.004 0.000 1.058 3 L CA -0.251 54.600 54.840 0.018 0.000 0.803 3 L CB 1.645 43.720 42.059 0.026 0.000 1.212 3 L HN -0.025 nan 8.230 nan 0.000 0.451 4 E N 0.817 121.011 120.200 -0.009 0.000 2.445 4 E HA 0.524 4.874 4.350 -0.000 0.000 0.279 4 E C -1.908 174.657 176.600 -0.059 0.000 1.018 4 E CA -0.796 55.572 56.400 -0.054 0.000 0.816 4 E CB 3.210 32.845 29.700 -0.108 0.000 1.356 4 E HN 0.255 nan 8.360 nan 0.000 0.462 5 L N 0.877 122.037 121.223 -0.104 0.000 2.401 5 L HA 0.493 4.833 4.340 -0.000 0.000 0.266 5 L C -1.523 175.325 176.870 -0.036 0.000 0.991 5 L CA -0.201 54.619 54.840 -0.034 0.000 0.818 5 L CB 1.749 43.777 42.059 -0.052 0.000 1.321 5 L HN 0.560 nan 8.230 nan 0.000 0.413 6 H N 2.723 121.921 119.070 0.213 0.000 2.573 6 H HA 0.632 5.188 4.556 -0.000 0.000 0.351 6 H C -2.224 173.279 175.328 0.292 0.000 1.163 6 H CA -1.429 54.766 56.048 0.246 0.000 1.205 6 H CB 1.196 31.035 29.762 0.129 0.000 1.605 6 H HN 0.519 nan 8.280 nan 0.000 0.525 7 P HA 0.081 nan 4.420 nan 0.000 0.271 7 P C -2.338 175.025 177.300 0.106 0.000 1.233 7 P CA -0.969 62.229 63.100 0.165 0.000 0.789 7 P CB 0.186 31.996 31.700 0.184 0.000 0.951 8 P HA 0.288 nan 4.420 nan 0.000 0.306 8 P C -0.799 176.336 177.300 -0.275 0.000 1.309 8 P CA -0.498 62.465 63.100 -0.229 0.000 0.759 8 P CB 0.570 31.987 31.700 -0.472 0.000 1.314 9 S N -0.707 114.800 115.700 -0.322 0.000 2.790 9 S HA 0.323 4.793 4.470 -0.000 0.000 0.202 9 S C -0.748 173.575 174.600 -0.462 0.000 1.383 9 S CA -0.301 57.793 58.200 -0.176 0.000 1.026 9 S CB -1.243 61.931 63.200 -0.044 0.000 1.253 9 S HN 0.194 nan 8.310 nan 0.000 0.489 10 Y N 2.243 122.109 120.300 -0.723 0.000 2.650 10 Y HA 0.171 4.721 4.550 -0.000 0.000 0.331 10 Y C -2.086 173.093 175.900 -1.201 0.000 1.165 10 Y CA -2.130 55.273 58.100 -1.161 0.000 1.473 10 Y CB -0.289 37.163 38.460 -1.680 0.000 1.224 10 Y HN 0.381 nan 8.280 nan 0.000 0.533 11 P HA -0.080 nan 4.420 nan 0.000 0.235 11 P C -0.326 176.862 177.300 -0.186 0.000 1.720 11 P CA -0.136 62.823 63.100 -0.235 0.000 1.003 11 P CB -0.269 31.341 31.700 -0.150 0.000 1.968 12 W N 0.286 121.508 121.300 -0.130 0.000 2.345 12 W HA -0.062 4.598 4.660 -0.000 0.000 0.346 12 W C 1.731 178.187 176.519 -0.105 0.000 1.243 12 W CA 0.310 57.551 57.345 -0.173 0.000 1.327 12 W CB -0.350 28.822 29.460 -0.481 0.000 1.187 12 W HN 0.145 nan 8.180 nan 0.000 0.588 13 S N 0.712 116.568 115.700 0.260 0.000 2.607 13 S HA -0.117 4.353 4.470 -0.000 0.000 0.224 13 S C 0.945 175.700 174.600 0.258 0.000 0.969 13 S CA 0.577 58.901 58.200 0.207 0.000 0.927 13 S CB -0.499 62.809 63.200 0.180 0.000 0.772 13 S HN 0.456 nan 8.310 nan 0.000 0.533 14 H N -1.207 117.964 119.070 0.168 0.000 2.665 14 H HA 0.399 4.955 4.556 -0.000 0.000 0.248 14 H C 1.243 176.672 175.328 0.167 0.000 1.175 14 H CA -0.467 55.673 56.048 0.153 0.000 0.952 14 H CB -0.514 29.292 29.762 0.073 0.000 1.883 14 H HN 0.294 nan 8.280 nan 0.000 0.623 15 R N 1.348 121.839 120.500 -0.016 0.000 2.112 15 R HA 0.119 4.459 4.340 -0.000 0.000 0.216 15 R C 0.940 177.264 176.300 0.041 0.000 1.080 15 R CA 0.748 56.852 56.100 0.007 0.000 0.996 15 R CB 0.004 30.388 30.300 0.140 0.000 0.902 15 R HN 0.264 nan 8.270 nan 0.000 0.449 16 G N 1.022 109.855 108.800 0.056 0.000 2.614 16 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.239 16 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.239 16 G C 0.891 175.811 174.900 0.033 0.000 1.240 16 G CA -0.623 44.502 45.100 0.041 0.000 0.842 16 G HN 0.140 nan 8.290 nan 0.000 0.584 17 L N 0.159 121.390 121.223 0.013 0.000 1.971 17 L HA -0.108 4.232 4.340 -0.000 0.000 0.215 17 L C 1.988 178.852 176.870 -0.010 0.000 1.072 17 L CA 1.631 56.468 54.840 -0.004 0.000 0.758 17 L CB -0.314 41.738 42.059 -0.011 0.000 0.889 17 L HN 0.448 nan 8.230 nan 0.000 0.433 18 L N -0.739 120.484 121.223 0.001 0.000 3.036 18 L HA 0.176 4.516 4.340 -0.000 0.000 0.237 18 L C 0.189 177.076 176.870 0.029 0.000 1.319 18 L CA -0.243 54.596 54.840 -0.001 0.000 1.112 18 L CB 0.110 42.167 42.059 -0.004 0.000 1.480 18 L HN -0.026 nan 8.230 nan 0.000 0.506 19 S N -0.115 115.622 115.700 0.061 0.000 2.422 19 S HA 0.372 4.842 4.470 -0.000 0.000 0.298 19 S C 0.522 175.244 174.600 0.203 0.000 1.118 19 S CA -0.487 57.784 58.200 0.118 0.000 1.083 19 S CB 1.221 64.502 63.200 0.135 0.000 0.971 19 S HN 0.324 nan 8.310 nan 0.000 0.478 20 S N 2.924 118.712 115.700 0.147 0.000 2.589 20 S HA 0.300 4.770 4.470 -0.000 0.000 0.265 20 S C 0.522 175.169 174.600 0.079 0.000 1.342 20 S CA -0.625 57.660 58.200 0.142 0.000 1.005 20 S CB 0.232 63.471 63.200 0.064 0.000 0.909 20 S HN 0.514 nan 8.310 nan 0.000 0.555 21 L N 1.409 122.569 121.223 -0.106 0.000 2.466 21 L HA 0.225 4.565 4.340 -0.000 0.000 0.257 21 L C 0.657 177.342 176.870 -0.308 0.000 1.189 21 L CA -0.331 54.324 54.840 -0.308 0.000 0.813 21 L CB 0.311 42.072 42.059 -0.498 0.000 1.118 21 L HN 0.548 nan 8.230 nan 0.000 0.471 22 D N 0.071 120.353 120.400 -0.196 0.000 2.393 22 D HA 0.029 4.669 4.640 -0.000 0.000 0.232 22 D C 1.112 177.316 176.300 -0.160 0.000 1.192 22 D CA -0.066 53.863 54.000 -0.118 0.000 0.882 22 D CB 0.496 41.294 40.800 -0.002 0.000 1.038 22 D HN 0.379 nan 8.370 nan 0.000 0.499 23 H N 2.108 121.139 119.070 -0.066 0.000 2.422 23 H HA -0.098 4.458 4.556 -0.000 0.000 0.298 23 H C 1.454 176.707 175.328 -0.125 0.000 1.098 23 H CA 1.575 57.545 56.048 -0.129 0.000 1.315 23 H CB -0.000 29.686 29.762 -0.126 0.000 1.382 23 H HN 0.430 nan 8.280 nan 0.000 0.523 24 T N -0.618 113.957 114.554 0.036 0.000 2.821 24 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 24 T C 2.216 176.922 174.700 0.009 0.000 1.046 24 T CA 1.441 63.546 62.100 0.009 0.000 1.139 24 T CB -0.249 68.639 68.868 0.032 0.000 0.871 24 T HN 0.254 nan 8.240 nan 0.000 0.454 25 S N 0.419 116.133 115.700 0.023 0.000 2.489 25 S HA 0.106 4.576 4.470 -0.000 0.000 0.228 25 S C 1.917 176.548 174.600 0.051 0.000 0.995 25 S CA 0.097 58.330 58.200 0.055 0.000 0.934 25 S CB -0.589 62.656 63.200 0.074 0.000 0.771 25 S HN 0.499 nan 8.310 nan 0.000 0.522 26 I N 0.680 121.250 120.570 -0.000 0.000 2.500 26 I HA -0.048 4.122 4.170 -0.000 0.000 0.252 26 I C 2.784 178.931 176.117 0.049 0.000 1.142 26 I CA 0.613 61.933 61.300 0.034 0.000 1.451 26 I CB -0.351 37.568 38.000 -0.134 0.000 1.093 26 I HN 0.268 nan 8.210 nan 0.000 0.430 27 R N 1.677 122.125 120.500 -0.088 0.000 2.109 27 R HA -0.181 4.159 4.340 -0.000 0.000 0.227 27 R C 2.530 178.780 176.300 -0.084 0.000 1.132 27 R CA 1.886 57.877 56.100 -0.183 0.000 0.907 27 R CB -0.229 29.919 30.300 -0.255 0.000 0.825 27 R HN 0.222 nan 8.270 nan 0.000 0.432 28 R N -0.597 119.832 120.500 -0.120 0.000 2.153 28 R HA -0.172 4.168 4.340 -0.000 0.000 0.252 28 R C 2.348 178.520 176.300 -0.213 0.000 1.158 28 R CA 1.482 57.412 56.100 -0.282 0.000 0.975 28 R CB -0.747 29.455 30.300 -0.164 0.000 0.871 28 R HN 0.473 nan 8.270 nan 0.000 0.450 29 G N 0.852 109.627 108.800 -0.042 0.000 2.421 29 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.216 29 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.216 29 G C 1.202 175.895 174.900 -0.345 0.000 1.171 29 G CA 0.553 45.641 45.100 -0.020 0.000 0.775 29 G HN 0.299 nan 8.290 nan 0.000 0.543 30 F N 1.542 121.139 119.950 -0.589 0.000 2.126 30 F HA -0.100 4.427 4.527 -0.000 0.000 0.299 30 F C 2.853 178.432 175.800 -0.369 0.000 1.096 30 F CA 1.977 59.485 58.000 -0.820 0.000 1.255 30 F CB -0.564 38.281 39.000 -0.259 0.000 0.997 30 F HN 0.226 nan 8.300 nan 0.000 0.479 31 Q N -0.051 119.518 119.800 -0.385 0.000 2.045 31 Q HA -0.224 4.116 4.340 -0.000 0.000 0.206 31 Q C 2.273 178.020 176.000 -0.422 0.000 0.991 31 Q CA 2.619 58.160 55.803 -0.438 0.000 0.851 31 Q CB -0.668 27.853 28.738 -0.362 0.000 0.911 31 Q HN 0.379 nan 8.270 nan 0.000 0.418 32 V N 0.170 119.895 119.914 -0.315 0.000 2.380 32 V HA -0.302 3.818 4.120 -0.000 0.000 0.251 32 V C 1.902 177.862 176.094 -0.222 0.000 1.063 32 V CA 2.063 64.248 62.300 -0.192 0.000 1.055 32 V CB -0.818 30.965 31.823 -0.067 0.000 0.657 32 V HN 0.400 nan 8.190 nan 0.000 0.455 33 Y N 1.242 121.275 120.300 -0.444 0.000 2.089 33 Y HA -0.222 4.328 4.550 -0.000 0.000 0.282 33 Y C 2.678 178.337 175.900 -0.402 0.000 1.139 33 Y CA 2.233 60.083 58.100 -0.417 0.000 1.123 33 Y CB -0.418 37.703 38.460 -0.565 0.000 0.980 33 Y HN 0.106 nan 8.280 nan 0.000 0.493 34 K N -0.047 119.861 120.400 -0.820 0.000 1.991 34 K HA -0.294 4.026 4.320 -0.000 0.000 0.212 34 K C 2.062 178.381 176.600 -0.470 0.000 1.049 34 K CA 2.408 58.264 56.287 -0.718 0.000 0.932 34 K CB -0.239 31.821 32.500 -0.734 0.000 0.717 34 K HN 0.521 nan 8.250 nan 0.000 0.441 35 Q N -0.249 119.333 119.800 -0.363 0.000 2.079 35 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 35 Q C 2.108 177.989 176.000 -0.199 0.000 0.974 35 Q CA 1.674 57.340 55.803 -0.229 0.000 0.840 35 Q CB 0.149 28.786 28.738 -0.169 0.000 0.898 35 Q HN 0.161 nan 8.270 nan 0.000 0.430 36 V N -0.349 119.441 119.914 -0.207 0.000 2.465 36 V HA -0.163 3.957 4.120 -0.000 0.000 0.230 36 V C 2.332 178.339 176.094 -0.144 0.000 1.084 36 V CA 1.138 63.355 62.300 -0.138 0.000 1.092 36 V CB -0.848 30.927 31.823 -0.080 0.000 0.730 36 V HN 0.478 nan 8.190 nan 0.000 0.491 37 C N 1.739 120.951 119.300 -0.146 0.000 2.413 37 C HA -0.129 4.331 4.460 -0.000 0.000 0.276 37 C C 3.214 178.107 174.990 -0.162 0.000 1.248 37 C CA 0.917 59.922 59.018 -0.023 0.000 1.742 37 C CB -1.657 26.170 27.740 0.145 0.000 2.017 37 C HN 0.757 nan 8.230 nan 0.000 0.481 38 S N 2.543 117.867 115.700 -0.628 0.000 2.461 38 S HA -0.191 4.279 4.470 -0.000 0.000 0.246 38 S C 1.485 175.937 174.600 -0.246 0.000 1.007 38 S CA 1.831 59.662 58.200 -0.616 0.000 0.976 38 S CB -0.895 61.831 63.200 -0.790 0.000 0.763 38 S HN 0.854 nan 8.310 nan 0.000 0.508 39 S N -1.922 113.660 115.700 -0.196 0.000 2.614 39 S HA 0.411 4.881 4.470 -0.000 0.000 0.230 39 S C 0.816 175.316 174.600 -0.167 0.000 0.952 39 S CA -0.026 58.069 58.200 -0.176 0.000 0.949 39 S CB -0.384 62.731 63.200 -0.142 0.000 0.786 39 S HN 0.597 nan 8.310 nan 0.000 0.478 40 C N -0.239 118.999 119.300 -0.103 0.000 4.914 40 C HA 0.311 4.771 4.460 -0.000 0.000 0.505 40 C C -0.225 174.730 174.990 -0.059 0.000 1.350 40 C CA -0.251 58.745 59.018 -0.037 0.000 2.421 40 C CB -0.238 27.468 27.740 -0.057 0.000 3.334 40 C HN 0.615 nan 8.230 nan 0.000 0.512 41 H N 2.374 121.503 119.070 0.098 0.000 2.581 41 H HA 0.348 4.904 4.556 -0.000 0.000 0.308 41 H C 0.129 175.571 175.328 0.190 0.000 1.040 41 H CA 0.330 56.473 56.048 0.159 0.000 1.231 41 H CB 1.436 31.329 29.762 0.218 0.000 1.396 41 H HN 0.475 nan 8.280 nan 0.000 0.467 42 S N 2.968 118.804 115.700 0.226 0.000 2.568 42 S HA 0.124 4.594 4.470 -0.000 0.000 0.282 42 S C 0.684 175.363 174.600 0.132 0.000 1.338 42 S CA -0.546 57.749 58.200 0.158 0.000 1.045 42 S CB 1.203 64.441 63.200 0.063 0.000 0.873 42 S HN 0.733 nan 8.310 nan 0.000 0.516 43 M N 1.929 121.607 119.600 0.130 0.000 3.287 43 M HA 0.181 4.661 4.480 -0.000 0.000 0.336 43 M C -0.550 175.763 176.300 0.021 0.000 1.573 43 M CA -0.401 54.920 55.300 0.034 0.000 0.609 43 M CB 0.325 32.868 32.600 -0.095 0.000 1.421 43 M HN 0.695 nan 8.290 nan 0.000 0.476 44 D N 0.518 120.792 120.400 -0.210 0.000 2.280 44 D HA -0.213 4.427 4.640 -0.000 0.000 0.206 44 D C 0.783 176.675 176.300 -0.681 0.000 0.988 44 D CA 1.944 55.659 54.000 -0.474 0.000 0.886 44 D CB -0.166 40.183 40.800 -0.752 0.000 0.914 44 D HN 0.621 nan 8.370 nan 0.000 0.473 45 Y N -0.092 120.156 120.300 -0.087 0.000 2.524 45 Y HA 0.134 4.684 4.550 -0.000 0.000 0.270 45 Y C 1.262 177.238 175.900 0.128 0.000 1.094 45 Y CA -0.370 57.633 58.100 -0.162 0.000 1.276 45 Y CB 0.367 38.752 38.460 -0.126 0.000 1.130 45 Y HN -0.256 nan 8.280 nan 0.000 0.536 46 V N 0.710 120.868 119.914 0.407 0.000 2.904 46 V HA 0.670 4.790 4.120 -0.000 0.000 0.305 46 V C 0.252 176.799 176.094 0.755 0.000 1.067 46 V CA -0.713 61.972 62.300 0.641 0.000 1.044 46 V CB 1.078 33.185 31.823 0.473 0.000 1.050 46 V HN 0.190 nan 8.190 nan 0.000 0.475 47 A N 1.148 124.269 122.820 0.502 0.000 2.569 47 A HA 0.713 5.033 4.320 -0.000 0.000 0.290 47 A C -0.163 177.159 177.584 -0.436 0.000 1.136 47 A CA -0.574 51.193 52.037 -0.450 0.000 0.710 47 A CB 0.669 19.181 19.000 -0.813 0.000 1.303 47 A HN 0.667 nan 8.150 nan 0.000 0.413 48 Y N 0.512 120.549 120.300 -0.439 0.000 2.242 48 Y HA -0.215 4.335 4.550 -0.000 0.000 0.291 48 Y C 2.639 178.471 175.900 -0.112 0.000 1.137 48 Y CA 2.147 60.121 58.100 -0.209 0.000 1.181 48 Y CB -0.243 38.081 38.460 -0.228 0.000 0.989 48 Y HN 0.808 nan 8.280 nan 0.000 0.527 49 R N -0.193 120.264 120.500 -0.072 0.000 2.092 49 R HA -0.152 4.188 4.340 -0.000 0.000 0.231 49 R C 1.466 177.804 176.300 0.063 0.000 1.119 49 R CA 2.068 58.137 56.100 -0.052 0.000 0.970 49 R CB -1.268 28.954 30.300 -0.131 0.000 0.864 49 R HN 0.424 nan 8.270 nan 0.000 0.440 50 H N 0.718 119.880 119.070 0.153 0.000 2.457 50 H HA -0.050 4.506 4.556 -0.000 0.000 0.297 50 H C 1.897 177.464 175.328 0.397 0.000 1.092 50 H CA 1.386 57.607 56.048 0.289 0.000 1.309 50 H CB -0.026 29.930 29.762 0.324 0.000 1.382 50 H HN 0.143 nan 8.280 nan 0.000 0.535 51 L N -0.240 121.205 121.223 0.369 0.000 2.313 51 L HA -0.105 4.235 4.340 -0.000 0.000 0.214 51 L C 2.227 179.160 176.870 0.105 0.000 1.119 51 L CA 0.066 55.007 54.840 0.169 0.000 0.809 51 L CB -0.099 42.062 42.059 0.170 0.000 0.933 51 L HN 0.137 nan 8.230 nan 0.000 0.449 52 V N 0.633 120.625 119.914 0.129 0.000 2.250 52 V HA -0.318 3.802 4.120 -0.000 0.000 0.250 52 V C 2.523 178.638 176.094 0.036 0.000 1.060 52 V CA 2.357 64.707 62.300 0.084 0.000 1.030 52 V CB -1.275 30.588 31.823 0.067 0.000 0.643 52 V HN 0.597 nan 8.190 nan 0.000 0.445 53 G N -1.044 107.781 108.800 0.041 0.000 2.430 53 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.216 53 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.216 53 G C 1.485 176.313 174.900 -0.120 0.000 1.146 53 G CA 0.960 46.055 45.100 -0.009 0.000 0.793 53 G HN 0.377 nan 8.290 nan 0.000 0.537 54 V N 1.246 121.077 119.914 -0.139 0.000 2.238 54 V HA -0.201 3.919 4.120 -0.000 0.000 0.235 54 V C 2.998 178.826 176.094 -0.444 0.000 1.037 54 V CA 2.049 64.141 62.300 -0.346 0.000 0.991 54 V CB -1.139 30.355 31.823 -0.547 0.000 0.638 54 V HN 0.639 nan 8.190 nan 0.000 0.457 55 C N -2.290 116.775 119.300 -0.393 0.000 2.742 55 C HA 0.331 4.791 4.460 -0.000 0.000 0.284 55 C C 1.733 176.508 174.990 -0.357 0.000 1.481 55 C CA -0.622 58.140 59.018 -0.426 0.000 1.809 55 C CB -0.910 26.459 27.740 -0.618 0.000 1.991 55 C HN 0.426 nan 8.230 nan 0.000 0.660 56 Y N 2.782 123.027 120.300 -0.091 0.000 2.219 56 Y HA 0.434 4.984 4.550 -0.000 0.000 0.375 56 Y C 1.422 177.296 175.900 -0.043 0.000 1.333 56 Y CA 0.810 58.883 58.100 -0.045 0.000 1.799 56 Y CB -0.196 38.252 38.460 -0.021 0.000 1.611 56 Y HN 0.517 nan 8.280 nan 0.000 0.635 57 T N -3.694 110.969 114.554 0.182 0.000 2.858 57 T HA 0.281 4.631 4.350 -0.000 0.000 0.285 57 T C 0.765 175.502 174.700 0.063 0.000 1.052 57 T CA -0.792 61.356 62.100 0.081 0.000 1.009 57 T CB 1.623 70.522 68.868 0.052 0.000 1.241 57 T HN 0.537 nan 8.240 nan 0.000 0.542 58 E N 0.821 121.041 120.200 0.033 0.000 2.037 58 E HA -0.212 4.138 4.350 -0.000 0.000 0.214 58 E C 1.674 178.275 176.600 0.001 0.000 1.041 58 E CA 2.334 58.743 56.400 0.015 0.000 0.872 58 E CB -0.423 29.282 29.700 0.007 0.000 0.785 58 E HN 0.711 nan 8.360 nan 0.000 0.476 59 D N 0.284 120.684 120.400 -0.001 0.000 2.149 59 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 59 D C 1.894 178.178 176.300 -0.026 0.000 0.990 59 D CA 0.900 54.891 54.000 -0.014 0.000 0.839 59 D CB -0.264 40.531 40.800 -0.008 0.000 0.948 59 D HN 0.355 nan 8.370 nan 0.000 0.460 60 E N 0.873 121.068 120.200 -0.008 0.000 2.085 60 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 60 E C 2.205 178.733 176.600 -0.121 0.000 0.994 60 E CA 0.953 57.330 56.400 -0.039 0.000 0.801 60 E CB -0.052 29.675 29.700 0.045 0.000 0.743 60 E HN 0.197 nan 8.360 nan 0.000 0.453 61 A N 1.684 124.462 122.820 -0.070 0.000 1.877 61 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 61 A C 1.966 179.481 177.584 -0.115 0.000 1.186 61 A CA 1.634 53.624 52.037 -0.079 0.000 0.620 61 A CB -0.361 18.644 19.000 0.009 0.000 0.822 61 A HN 0.058 nan 8.150 nan 0.000 0.443 62 K N -0.398 119.943 120.400 -0.099 0.000 2.020 62 K HA -0.187 4.133 4.320 -0.000 0.000 0.212 62 K C 2.345 178.851 176.600 -0.156 0.000 1.050 62 K CA 1.442 57.654 56.287 -0.125 0.000 0.929 62 K CB -0.419 32.031 32.500 -0.083 0.000 0.714 62 K HN 0.460 nan 8.250 nan 0.000 0.443 63 A N 1.297 124.043 122.820 -0.122 0.000 1.883 63 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 63 A C 2.139 179.644 177.584 -0.133 0.000 1.186 63 A CA 1.495 53.465 52.037 -0.111 0.000 0.624 63 A CB -0.727 18.225 19.000 -0.080 0.000 0.822 63 A HN 0.204 nan 8.150 nan 0.000 0.444 64 L N -0.945 120.188 121.223 -0.150 0.000 2.201 64 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 64 L C 2.951 179.699 176.870 -0.203 0.000 1.105 64 L CA 0.827 55.616 54.840 -0.086 0.000 0.775 64 L CB -0.479 41.565 42.059 -0.025 0.000 0.913 64 L HN 0.421 nan 8.230 nan 0.000 0.440 65 A N -0.012 122.508 122.820 -0.502 0.000 1.968 65 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 65 A C 2.122 179.392 177.584 -0.522 0.000 1.169 65 A CA 1.238 52.641 52.037 -1.057 0.000 0.638 65 A CB -0.277 18.161 19.000 -0.937 0.000 0.812 65 A HN 0.403 nan 8.150 nan 0.000 0.446 66 E N 0.004 120.031 120.200 -0.289 0.000 2.427 66 E HA -0.070 4.280 4.350 -0.000 0.000 0.196 66 E C 0.886 177.423 176.600 -0.106 0.000 1.028 66 E CA 0.455 56.756 56.400 -0.165 0.000 0.864 66 E CB -0.001 29.627 29.700 -0.119 0.000 0.813 66 E HN 0.697 nan 8.360 nan 0.000 0.514 67 E N 0.329 120.472 120.200 -0.095 0.000 2.416 67 E HA 0.013 4.363 4.350 -0.000 0.000 0.189 67 E C -0.207 176.385 176.600 -0.012 0.000 1.091 67 E CA -0.078 56.298 56.400 -0.040 0.000 0.889 67 E CB 0.366 30.054 29.700 -0.019 0.000 1.015 67 E HN -0.001 nan 8.360 nan 0.000 0.479 68 V N -0.621 119.281 119.914 -0.020 0.000 3.103 68 V HA 0.395 4.514 4.120 -0.000 0.000 0.311 68 V C -0.662 175.430 176.094 -0.003 0.000 1.322 68 V CA -1.151 61.158 62.300 0.014 0.000 1.063 68 V CB 2.287 34.156 31.823 0.076 0.000 1.090 68 V HN -0.074 nan 8.190 nan 0.000 0.462 69 E N 0.259 120.466 120.200 0.012 0.000 2.361 69 E HA 0.539 4.889 4.350 -0.000 0.000 0.270 69 E C -1.703 174.902 176.600 0.009 0.000 0.911 69 E CA -0.278 56.127 56.400 0.007 0.000 0.818 69 E CB 2.337 32.044 29.700 0.012 0.000 1.332 69 E HN 0.500 nan 8.360 nan 0.000 0.402 70 V N 1.720 121.634 119.914 -0.000 0.000 2.716 70 V HA 0.252 4.372 4.120 -0.000 0.000 0.304 70 V C 0.339 176.401 176.094 -0.054 0.000 1.053 70 V CA -0.928 61.367 62.300 -0.009 0.000 0.984 70 V CB 1.630 33.455 31.823 0.002 0.000 1.021 70 V HN 0.660 nan 8.190 nan 0.000 0.467 71 Q N 2.091 121.849 119.800 -0.069 0.000 2.381 71 Q HA 0.117 4.457 4.340 -0.000 0.000 0.243 71 Q C -0.443 175.429 176.000 -0.213 0.000 1.154 71 Q CA -0.269 55.451 55.803 -0.138 0.000 0.899 71 Q CB 0.263 28.946 28.738 -0.092 0.000 1.396 71 Q HN 0.822 nan 8.270 nan 0.000 0.485 72 D N 2.354 122.524 120.400 -0.383 0.000 2.398 72 D HA 0.259 4.899 4.640 -0.000 0.000 0.247 72 D C 0.098 176.120 176.300 -0.465 0.000 1.227 72 D CA 0.119 53.869 54.000 -0.417 0.000 0.980 72 D CB 0.745 41.270 40.800 -0.458 0.000 1.106 72 D HN 0.653 nan 8.370 nan 0.000 0.493 73 G N 0.564 109.201 108.800 -0.270 0.000 2.562 73 G HA2 0.225 4.185 3.960 -0.000 0.000 0.233 73 G HA3 0.225 4.185 3.960 -0.000 0.000 0.233 73 G C -2.273 172.546 174.900 -0.135 0.000 1.266 73 G CA -0.697 44.315 45.100 -0.146 0.000 0.852 73 G HN 0.356 nan 8.290 nan 0.000 0.581 74 P HA 0.097 nan 4.420 nan 0.000 0.272 74 P C -0.333 177.043 177.300 0.128 0.000 1.223 74 P CA -0.379 62.742 63.100 0.035 0.000 0.784 74 P CB 0.729 32.442 31.700 0.023 0.000 0.923 75 N N 1.752 120.560 118.700 0.181 0.000 2.410 75 N HA 0.042 4.782 4.740 -0.000 0.000 0.287 75 N C 0.581 176.144 175.510 0.088 0.000 1.044 75 N CA -0.279 52.869 53.050 0.163 0.000 0.881 75 N CB 1.142 39.764 38.487 0.225 0.000 1.405 75 N HN 0.530 nan 8.380 nan 0.000 0.490 76 E N 1.520 121.755 120.200 0.058 0.000 5.374 76 E HA -0.333 4.017 4.350 -0.000 0.000 0.165 76 E C -0.373 176.246 176.600 0.032 0.000 1.352 76 E CA 2.403 58.824 56.400 0.036 0.000 1.914 76 E CB -0.212 29.502 29.700 0.022 0.000 1.913 76 E HN 0.640 nan 8.360 nan 0.000 0.282 77 D N -1.367 119.057 120.400 0.038 0.000 2.349 77 D HA 0.224 4.864 4.640 -0.000 0.000 0.214 77 D C 0.654 176.978 176.300 0.039 0.000 1.063 77 D CA 1.019 55.039 54.000 0.033 0.000 0.847 77 D CB 0.730 41.548 40.800 0.031 0.000 0.933 77 D HN 0.433 nan 8.370 nan 0.000 0.513 78 G N 1.464 110.293 108.800 0.048 0.000 2.368 78 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.290 78 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.290 78 G C 0.582 175.515 174.900 0.054 0.000 1.098 78 G CA 0.205 45.332 45.100 0.045 0.000 1.073 78 G HN 0.291 nan 8.290 nan 0.000 0.511 79 E N -0.279 119.974 120.200 0.089 0.000 2.025 79 E HA 0.467 4.817 4.350 -0.000 0.000 0.198 79 E C 1.300 177.952 176.600 0.087 0.000 0.955 79 E CA 0.415 56.885 56.400 0.117 0.000 0.862 79 E CB 0.093 29.920 29.700 0.212 0.000 0.837 79 E HN 0.619 nan 8.360 nan 0.000 0.488 80 M N 0.639 120.291 119.600 0.086 0.000 3.830 80 M HA -0.139 4.341 4.480 -0.000 0.000 0.162 80 M C -0.575 175.679 176.300 -0.077 0.000 1.480 80 M CA -0.461 54.769 55.300 -0.116 0.000 1.027 80 M CB -0.826 31.721 32.600 -0.088 0.000 1.337 80 M HN 0.200 nan 8.290 nan 0.000 0.395 81 F N -0.020 119.932 119.950 0.002 0.000 2.220 81 F HA 0.835 5.361 4.527 -0.000 0.000 0.203 81 F C 0.877 176.677 175.800 0.000 0.000 0.733 81 F CA -0.732 57.268 58.000 0.000 0.000 1.109 81 F CB 0.325 39.323 39.000 -0.003 0.000 2.166 81 F HN 0.195 nan 8.300 nan 0.000 0.659 82 M N -0.068 119.700 119.600 0.279 0.000 2.575 82 M HA 0.478 4.958 4.480 -0.000 0.000 0.284 82 M C -1.102 175.349 176.300 0.251 0.000 1.253 82 M CA -0.465 54.909 55.300 0.123 0.000 0.861 82 M CB 2.504 35.154 32.600 0.083 0.000 1.733 82 M HN 0.817 nan 8.290 nan 0.000 0.462 83 R N 0.603 121.176 120.500 0.121 0.000 2.680 83 R HA 0.508 4.847 4.340 -0.000 0.000 0.269 83 R C -2.317 174.005 176.300 0.036 0.000 1.026 83 R CA -0.958 55.216 56.100 0.123 0.000 0.889 83 R CB 2.199 32.603 30.300 0.173 0.000 1.241 83 R HN 0.263 nan 8.270 nan 0.000 0.463 84 P HA -0.080 nan 4.420 nan 0.000 0.214 84 P C -0.217 177.043 177.300 -0.067 0.000 1.164 84 P CA 1.898 64.983 63.100 -0.026 0.000 0.942 84 P CB 0.025 31.706 31.700 -0.032 0.000 0.791 85 G N -2.817 105.928 108.800 -0.090 0.000 2.158 85 G HA2 0.237 4.197 3.960 -0.000 0.000 0.238 85 G HA3 0.237 4.197 3.960 -0.000 0.000 0.238 85 G C -0.297 174.494 174.900 -0.182 0.000 1.723 85 G CA -0.347 44.651 45.100 -0.170 0.000 0.911 85 G HN 0.051 nan 8.290 nan 0.000 0.741 86 K N 1.618 121.910 120.400 -0.181 0.000 2.139 86 K HA 0.801 5.121 4.320 -0.000 0.000 0.217 86 K C 1.515 178.015 176.600 -0.165 0.000 1.025 86 K CA 0.800 57.003 56.287 -0.140 0.000 0.947 86 K CB 0.260 32.702 32.500 -0.097 0.000 0.897 86 K HN 0.666 nan 8.250 nan 0.000 0.457 87 L N -1.834 119.301 121.223 -0.146 0.000 1.657 87 L HA -0.115 4.225 4.340 -0.000 0.000 0.275 87 L C 1.481 178.283 176.870 -0.113 0.000 1.217 87 L CA 0.480 55.263 54.840 -0.095 0.000 1.539 87 L CB -0.538 41.469 42.059 -0.086 0.000 2.431 87 L HN 0.202 nan 8.230 nan 0.000 0.492 88 S N 0.270 115.884 115.700 -0.144 0.000 2.378 88 S HA -0.097 4.373 4.470 -0.000 0.000 0.221 88 S C 0.443 174.826 174.600 -0.362 0.000 1.037 88 S CA 1.468 59.541 58.200 -0.210 0.000 1.069 88 S CB -0.312 62.803 63.200 -0.142 0.000 1.006 88 S HN 0.390 nan 8.310 nan 0.000 0.423 89 D N -0.094 120.148 120.400 -0.262 0.000 2.371 89 D HA 0.344 4.984 4.640 -0.000 0.000 0.242 89 D C 0.325 176.374 176.300 -0.418 0.000 1.218 89 D CA -0.001 53.793 54.000 -0.343 0.000 0.945 89 D CB 0.282 41.025 40.800 -0.095 0.000 1.137 89 D HN 0.205 nan 8.370 nan 0.000 0.464 90 Y N -0.681 119.528 120.300 -0.151 0.000 2.677 90 Y HA 0.262 4.812 4.550 -0.000 0.000 0.428 90 Y C 0.841 176.452 175.900 -0.481 0.000 1.390 90 Y CA -0.481 57.419 58.100 -0.333 0.000 1.815 90 Y CB 0.129 38.533 38.460 -0.092 0.000 1.738 90 Y HN 0.200 nan 8.280 nan 0.000 0.662 91 F N 0.944 120.994 119.950 0.166 0.000 2.848 91 F HA 0.371 4.898 4.527 -0.000 0.000 0.321 91 F C -2.491 173.396 175.800 0.146 0.000 1.281 91 F CA -2.018 56.067 58.000 0.142 0.000 1.209 91 F CB -0.033 39.085 39.000 0.198 0.000 1.152 91 F HN -0.033 nan 8.300 nan 0.000 0.521 92 P HA 0.104 nan 4.420 nan 0.000 0.273 92 P C -0.135 177.245 177.300 0.132 0.000 1.319 92 P CA -0.035 63.147 63.100 0.137 0.000 0.885 92 P CB 0.703 32.457 31.700 0.090 0.000 1.015 93 K N 4.224 124.700 120.400 0.127 0.000 3.233 93 K HA 0.313 4.633 4.320 -0.000 0.000 0.241 93 K C -1.141 175.433 176.600 -0.044 0.000 1.172 93 K CA 0.046 56.374 56.287 0.068 0.000 1.272 93 K CB -1.852 30.710 32.500 0.104 0.000 1.914 93 K HN -0.045 nan 8.250 nan 0.000 0.454 94 P HA -0.193 nan 4.420 nan 0.000 0.216 94 P C -0.095 176.856 177.300 -0.581 0.000 1.151 94 P CA 1.641 64.448 63.100 -0.487 0.000 0.953 94 P CB -0.166 31.172 31.700 -0.604 0.000 0.789 95 Y N -3.597 116.708 120.300 0.010 0.000 2.499 95 Y HA 0.382 4.932 4.550 -0.000 0.000 0.347 95 Y C -1.367 174.538 175.900 0.008 0.000 0.987 95 Y CA -2.410 55.693 58.100 0.006 0.000 1.044 95 Y CB -0.236 38.222 38.460 -0.002 0.000 1.245 95 Y HN -0.115 nan 8.280 nan 0.000 0.461 96 P HA 0.011 nan 4.420 nan 0.000 0.196 96 P C -0.779 176.575 177.300 0.090 0.000 1.130 96 P CA 0.383 63.540 63.100 0.095 0.000 0.860 96 P CB 0.107 31.849 31.700 0.070 0.000 0.705 97 N N 0.365 119.107 118.700 0.069 0.000 2.395 97 N HA -0.005 4.735 4.740 -0.000 0.000 0.246 97 N C -1.847 173.679 175.510 0.028 0.000 1.246 97 N CA -0.598 52.477 53.050 0.041 0.000 0.879 97 N CB -0.084 38.418 38.487 0.025 0.000 1.098 97 N HN 0.175 nan 8.380 nan 0.000 0.444 98 P HA -0.142 nan 4.420 nan 0.000 0.219 98 P C 0.314 177.570 177.300 -0.074 0.000 1.150 98 P CA 1.112 64.201 63.100 -0.017 0.000 0.814 98 P CB 0.179 31.880 31.700 0.003 0.000 0.787 99 E N -0.072 120.095 120.200 -0.055 0.000 2.347 99 E HA -0.011 4.339 4.350 -0.000 0.000 0.196 99 E C 1.769 178.300 176.600 -0.114 0.000 1.008 99 E CA 0.836 57.194 56.400 -0.070 0.000 0.852 99 E CB -0.563 29.116 29.700 -0.035 0.000 0.783 99 E HN 0.200 nan 8.360 nan 0.000 0.505 100 A N 1.577 124.326 122.820 -0.120 0.000 2.168 100 A HA 0.182 4.502 4.320 -0.000 0.000 0.215 100 A C 2.331 179.615 177.584 -0.500 0.000 1.152 100 A CA 1.025 52.977 52.037 -0.142 0.000 0.716 100 A CB -0.223 18.788 19.000 0.019 0.000 0.794 100 A HN 0.283 nan 8.150 nan 0.000 0.465 101 A N 0.111 122.511 122.820 -0.700 0.000 1.970 101 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 101 A C 2.200 179.459 177.584 -0.542 0.000 1.170 101 A CA 0.984 52.319 52.037 -1.170 0.000 0.645 101 A CB -0.287 18.307 19.000 -0.677 0.000 0.816 101 A HN 0.517 nan 8.150 nan 0.000 0.447 102 R N -0.367 119.954 120.500 -0.297 0.000 2.090 102 R HA 0.044 4.384 4.340 -0.000 0.000 0.228 102 R C 2.395 178.623 176.300 -0.121 0.000 1.110 102 R CA 1.014 57.021 56.100 -0.156 0.000 0.973 102 R CB -0.394 29.849 30.300 -0.094 0.000 0.869 102 R HN 0.460 nan 8.270 nan 0.000 0.440 103 A N 1.531 124.275 122.820 -0.126 0.000 1.972 103 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 103 A C 2.175 179.730 177.584 -0.048 0.000 1.169 103 A CA 1.623 53.620 52.037 -0.067 0.000 0.635 103 A CB -0.386 18.587 19.000 -0.044 0.000 0.810 103 A HN 0.384 nan 8.150 nan 0.000 0.446 104 A N 0.757 123.530 122.820 -0.078 0.000 1.909 104 A HA 0.055 4.375 4.320 -0.000 0.000 0.215 104 A C 0.827 178.411 177.584 -0.001 0.000 1.392 104 A CA 0.359 52.400 52.037 0.008 0.000 0.599 104 A CB -0.795 18.289 19.000 0.140 0.000 1.029 104 A HN 0.588 nan 8.150 nan 0.000 0.480 105 N N 2.137 120.829 118.700 -0.012 0.000 2.411 105 N HA -0.055 4.685 4.740 -0.000 0.000 0.261 105 N C -0.582 174.917 175.510 -0.019 0.000 1.248 105 N CA -0.037 53.015 53.050 0.003 0.000 0.885 105 N CB 0.062 38.549 38.487 -0.000 0.000 1.062 105 N HN 0.429 nan 8.380 nan 0.000 0.471 106 N N 1.607 120.307 118.700 -0.000 0.000 2.414 106 N HA -0.076 4.664 4.740 -0.000 0.000 0.268 106 N C 1.016 176.520 175.510 -0.011 0.000 1.286 106 N CA 0.560 53.605 53.050 -0.009 0.000 0.896 106 N CB 0.034 38.517 38.487 -0.007 0.000 1.093 106 N HN 0.755 nan 8.380 nan 0.000 0.480 107 G N 2.591 111.379 108.800 -0.021 0.000 2.473 107 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.307 107 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.307 107 G C 0.008 174.906 174.900 -0.004 0.000 0.937 107 G CA 0.866 45.957 45.100 -0.016 0.000 0.947 107 G HN 0.879 nan 8.290 nan 0.000 0.513 108 A N -0.532 122.280 122.820 -0.013 0.000 2.393 108 A HA 0.786 5.106 4.320 -0.000 0.000 0.306 108 A C -0.323 177.252 177.584 -0.015 0.000 1.050 108 A CA -0.687 51.357 52.037 0.012 0.000 0.724 108 A CB 1.414 20.437 19.000 0.038 0.000 1.248 108 A HN 0.604 nan 8.150 nan 0.000 0.424 109 L N 3.368 124.603 121.223 0.019 0.000 2.264 109 L HA 0.368 4.708 4.340 -0.000 0.000 0.287 109 L C -2.194 174.701 176.870 0.042 0.000 1.039 109 L CA -1.782 53.062 54.840 0.006 0.000 0.829 109 L CB 1.695 43.774 42.059 0.034 0.000 1.211 109 L HN 0.453 nan 8.230 nan 0.000 0.427 110 P HA 0.232 nan 4.420 nan 0.000 0.273 110 P C -2.430 174.908 177.300 0.062 0.000 1.428 110 P CA -1.232 61.813 63.100 -0.093 0.000 0.995 110 P CB 0.204 31.576 31.700 -0.548 0.000 1.286 111 P HA 0.060 nan 4.420 nan 0.000 0.272 111 P C 0.059 177.365 177.300 0.012 0.000 1.230 111 P CA -0.204 62.951 63.100 0.091 0.000 0.788 111 P CB 0.464 32.252 31.700 0.146 0.000 0.949 112 D N 0.495 120.652 120.400 -0.405 0.000 2.601 112 D HA -0.093 4.547 4.640 -0.000 0.000 0.229 112 D C 0.846 176.928 176.300 -0.363 0.000 1.140 112 D CA 0.423 54.126 54.000 -0.495 0.000 0.862 112 D CB 0.515 40.752 40.800 -0.938 0.000 1.192 112 D HN 0.120 nan 8.370 nan 0.000 0.480 113 L N 2.587 123.729 121.223 -0.134 0.000 2.477 113 L HA -0.053 4.287 4.340 -0.000 0.000 0.220 113 L C 2.450 179.296 176.870 -0.041 0.000 1.106 113 L CA 0.647 55.436 54.840 -0.085 0.000 0.851 113 L CB -0.504 41.500 42.059 -0.091 0.000 0.994 113 L HN 0.474 nan 8.230 nan 0.000 0.462 114 S N -1.529 114.164 115.700 -0.012 0.000 2.370 114 S HA -0.234 4.236 4.470 -0.000 0.000 0.226 114 S C 1.804 176.483 174.600 0.132 0.000 1.033 114 S CA 0.921 59.152 58.200 0.052 0.000 1.011 114 S CB -0.766 62.569 63.200 0.225 0.000 0.852 114 S HN 0.243 nan 8.310 nan 0.000 0.457 115 Y N 2.336 122.649 120.300 0.022 0.000 2.043 115 Y HA -0.160 4.390 4.550 -0.000 0.000 0.208 115 Y C 2.527 178.404 175.900 -0.038 0.000 0.977 115 Y CA 0.186 58.281 58.100 -0.008 0.000 0.958 115 Y CB -1.283 37.195 38.460 0.030 0.000 0.921 115 Y HN 0.029 nan 8.280 nan 0.000 0.542 116 I N -1.424 119.310 120.570 0.274 0.000 4.766 116 I HA -0.465 3.705 4.170 -0.000 0.000 0.049 116 I C 2.025 178.186 176.117 0.074 0.000 0.630 116 I CA 2.299 63.685 61.300 0.144 0.000 0.557 116 I CB -2.163 35.897 38.000 0.100 0.000 0.543 116 I HN 0.211 nan 8.210 nan 0.000 0.158 117 V N 1.012 120.944 119.914 0.032 0.000 2.720 117 V HA -0.178 3.942 4.120 -0.000 0.000 0.256 117 V C 2.320 178.387 176.094 -0.045 0.000 1.082 117 V CA 2.195 64.494 62.300 -0.002 0.000 1.101 117 V CB -0.659 31.145 31.823 -0.032 0.000 0.693 117 V HN 0.390 nan 8.190 nan 0.000 0.479 118 R N -0.896 119.568 120.500 -0.061 0.000 2.365 118 R HA 0.350 4.690 4.340 -0.000 0.000 0.223 118 R C 1.786 178.002 176.300 -0.140 0.000 0.899 118 R CA 0.724 56.761 56.100 -0.104 0.000 1.059 118 R CB 0.413 30.645 30.300 -0.114 0.000 1.086 118 R HN 0.468 nan 8.270 nan 0.000 0.522 119 A N 0.680 123.434 122.820 -0.110 0.000 2.252 119 A HA 0.188 4.508 4.320 -0.000 0.000 0.213 119 A C 0.432 177.916 177.584 -0.167 0.000 1.188 119 A CA 0.241 52.189 52.037 -0.149 0.000 0.863 119 A CB 0.397 19.330 19.000 -0.113 0.000 0.893 119 A HN -0.085 nan 8.150 nan 0.000 0.495 120 R N 0.363 120.775 120.500 -0.148 0.000 2.534 120 R HA 0.368 4.708 4.340 -0.000 0.000 0.301 120 R C -1.401 174.773 176.300 -0.210 0.000 0.961 120 R CA -0.721 55.247 56.100 -0.221 0.000 0.871 120 R CB 0.208 30.383 30.300 -0.208 0.000 1.170 120 R HN 0.443 nan 8.270 nan 0.000 0.446 121 H N 0.240 119.196 119.070 -0.189 0.000 3.070 121 H HA 0.174 4.730 4.556 -0.000 0.000 0.313 121 H C 1.399 176.707 175.328 -0.034 0.000 0.997 121 H CA 2.124 58.111 56.048 -0.102 0.000 1.438 121 H CB 0.494 30.215 29.762 -0.069 0.000 1.455 121 H HN 0.937 nan 8.280 nan 0.000 0.575 122 G N 1.662 110.546 108.800 0.139 0.000 2.284 122 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 122 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 122 G C 0.972 175.925 174.900 0.088 0.000 1.009 122 G CA 0.247 45.442 45.100 0.157 0.000 0.625 122 G HN 1.379 nan 8.290 nan 0.000 0.501 123 G N 0.511 109.345 108.800 0.056 0.000 2.565 123 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.295 123 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.295 123 G C 0.817 175.755 174.900 0.063 0.000 1.165 123 G CA 1.371 46.470 45.100 -0.002 0.000 0.977 123 G HN 1.282 nan 8.290 nan 0.000 0.546 124 E N 1.378 121.531 120.200 -0.079 0.000 2.058 124 E HA -0.062 4.288 4.350 -0.000 0.000 0.194 124 E C 2.212 179.025 176.600 0.355 0.000 0.997 124 E CA 1.811 58.235 56.400 0.041 0.000 0.801 124 E CB -0.253 29.264 29.700 -0.305 0.000 0.746 124 E HN 0.703 nan 8.360 nan 0.000 0.450 125 D N 0.396 121.079 120.400 0.472 0.000 2.182 125 D HA -0.261 4.379 4.640 -0.000 0.000 0.201 125 D C 1.912 178.491 176.300 0.464 0.000 0.986 125 D CA 1.113 55.586 54.000 0.788 0.000 0.847 125 D CB -0.621 40.729 40.800 0.917 0.000 0.942 125 D HN 0.389 nan 8.370 nan 0.000 0.467 126 Y N 0.905 121.341 120.300 0.228 0.000 2.263 126 Y HA -0.059 4.491 4.550 -0.000 0.000 0.292 126 Y C 2.228 178.197 175.900 0.116 0.000 1.130 126 Y CA 1.175 59.355 58.100 0.133 0.000 1.179 126 Y CB -0.031 38.505 38.460 0.128 0.000 0.998 126 Y HN -0.111 nan 8.280 nan 0.000 0.532 127 V N -0.132 119.894 119.914 0.187 0.000 2.488 127 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 127 V C 2.085 178.197 176.094 0.029 0.000 1.046 127 V CA 1.758 64.105 62.300 0.078 0.000 1.053 127 V CB -0.860 31.069 31.823 0.176 0.000 0.679 127 V HN 0.511 nan 8.190 nan 0.000 0.458 128 F N 0.980 120.938 119.950 0.014 0.000 2.069 128 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 128 F C 2.635 178.307 175.800 -0.213 0.000 1.113 128 F CA 2.169 60.114 58.000 -0.091 0.000 1.214 128 F CB -0.296 38.621 39.000 -0.138 0.000 0.978 128 F HN 0.052 nan 8.300 nan 0.000 0.474 129 S N 0.432 116.111 115.700 -0.036 0.000 2.368 129 S HA -0.177 4.293 4.470 -0.000 0.000 0.225 129 S C 1.886 176.291 174.600 -0.324 0.000 1.030 129 S CA 1.268 59.292 58.200 -0.293 0.000 0.999 129 S CB -0.648 62.101 63.200 -0.751 0.000 0.844 129 S HN 0.426 nan 8.310 nan 0.000 0.459 130 L N 1.462 122.455 121.223 -0.384 0.000 2.131 130 L HA -0.024 4.316 4.340 -0.000 0.000 0.210 130 L C 1.811 178.451 176.870 -0.383 0.000 1.092 130 L CA 1.590 56.201 54.840 -0.381 0.000 0.759 130 L CB -0.346 41.414 42.059 -0.499 0.000 0.903 130 L HN 0.296 nan 8.230 nan 0.000 0.435 131 L N -1.256 119.804 121.223 -0.271 0.000 2.034 131 L HA -0.086 4.254 4.340 -0.000 0.000 0.203 131 L C 2.162 178.958 176.870 -0.123 0.000 1.074 131 L CA 1.603 56.356 54.840 -0.145 0.000 0.748 131 L CB -1.128 40.846 42.059 -0.142 0.000 0.905 131 L HN 0.344 nan 8.230 nan 0.000 0.439 132 T N -2.462 111.884 114.554 -0.347 0.000 3.160 132 T HA 0.057 4.407 4.350 -0.000 0.000 0.257 132 T C 1.609 176.260 174.700 -0.081 0.000 1.147 132 T CA 0.505 62.437 62.100 -0.281 0.000 1.064 132 T CB -0.090 68.424 68.868 -0.589 0.000 0.949 132 T HN 0.390 nan 8.240 nan 0.000 0.526 133 G N 0.541 109.310 108.800 -0.052 0.000 2.425 133 G HA2 0.028 3.988 3.960 -0.000 0.000 0.213 133 G HA3 0.028 3.988 3.960 -0.000 0.000 0.213 133 G C 0.193 175.154 174.900 0.102 0.000 1.201 133 G CA -0.591 44.580 45.100 0.119 0.000 0.799 133 G HN 0.566 nan 8.290 nan 0.000 0.534 134 Y N 0.838 121.169 120.300 0.052 0.000 2.466 134 Y HA -0.164 4.386 4.550 -0.000 0.000 0.401 134 Y C 1.411 177.368 175.900 0.094 0.000 1.250 134 Y CA 0.051 58.179 58.100 0.047 0.000 1.415 134 Y CB -0.691 37.772 38.460 0.004 0.000 1.362 134 Y HN 0.522 nan 8.280 nan 0.000 0.387 135 C N 1.710 121.197 119.300 0.312 0.000 3.017 135 C HA 0.875 5.335 4.460 -0.000 0.000 0.380 135 C C -0.576 174.637 174.990 0.373 0.000 1.583 135 C CA -1.001 58.193 59.018 0.294 0.000 1.616 135 C CB 1.753 29.637 27.740 0.239 0.000 2.145 135 C HN 0.651 nan 8.230 nan 0.000 0.466 136 E N 1.401 121.724 120.200 0.206 0.000 2.179 136 E HA 0.558 4.908 4.350 -0.000 0.000 0.275 136 E C -2.779 173.648 176.600 -0.288 0.000 0.945 136 E CA -1.833 54.590 56.400 0.037 0.000 0.792 136 E CB 0.527 30.234 29.700 0.011 0.000 1.125 136 E HN 0.527 nan 8.360 nan 0.000 0.397 137 P HA 0.133 nan 4.420 nan 0.000 0.271 137 P C -2.284 174.730 177.300 -0.476 0.000 1.226 137 P CA -0.868 61.628 63.100 -1.007 0.000 0.765 137 P CB 0.008 31.308 31.700 -0.666 0.000 0.835 138 P HA 0.163 nan 4.420 nan 0.000 0.323 138 P C 0.224 177.436 177.300 -0.146 0.000 1.309 138 P CA -0.432 62.554 63.100 -0.190 0.000 0.739 138 P CB -0.228 31.398 31.700 -0.123 0.000 1.454 139 T N -3.758 110.745 114.554 -0.085 0.000 2.718 139 T HA 0.280 4.630 4.350 -0.000 0.000 0.377 139 T C 1.222 175.893 174.700 -0.050 0.000 1.072 139 T CA 0.263 62.328 62.100 -0.058 0.000 1.065 139 T CB -1.211 67.636 68.868 -0.035 0.000 1.194 139 T HN 0.792 nan 8.240 nan 0.000 0.517 140 G N -0.001 108.782 108.800 -0.029 0.000 2.665 140 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.326 140 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.326 140 G C 0.537 175.423 174.900 -0.023 0.000 1.231 140 G CA 1.118 46.209 45.100 -0.016 0.000 0.992 140 G HN 1.956 nan 8.290 nan 0.000 0.549 141 V N -1.924 117.982 119.914 -0.014 0.000 3.821 141 V HA 0.070 4.190 4.120 -0.000 0.000 0.543 141 V C 1.108 177.197 176.094 -0.008 0.000 0.683 141 V CA 2.337 64.626 62.300 -0.017 0.000 2.109 141 V CB -0.698 31.069 31.823 -0.094 0.000 2.500 141 V HN 2.416 nan 8.190 nan 0.000 0.521 142 S N -0.887 114.813 115.700 -0.001 0.000 4.294 142 S HA 0.837 5.307 4.470 -0.000 0.000 0.255 142 S C -1.052 173.552 174.600 0.006 0.000 0.997 142 S CA -0.010 58.191 58.200 0.001 0.000 1.177 142 S CB 0.867 64.074 63.200 0.013 0.000 1.907 142 S HN 1.364 nan 8.310 nan 0.000 0.510 143 L N 0.433 121.664 121.223 0.014 0.000 5.181 143 L HA 0.030 4.370 4.340 -0.000 0.000 0.219 143 L C -0.407 176.453 176.870 -0.015 0.000 1.059 143 L CA -0.488 54.356 54.840 0.006 0.000 0.813 143 L CB 0.626 42.677 42.059 -0.012 0.000 1.339 143 L HN 0.474 nan 8.230 nan 0.000 0.235 144 R N 0.621 121.104 120.500 -0.028 0.000 1.909 144 R HA 0.258 4.598 4.340 -0.000 0.000 0.181 144 R C 1.120 177.387 176.300 -0.056 0.000 1.604 144 R CA 1.231 57.312 56.100 -0.033 0.000 1.298 144 R CB -0.163 30.122 30.300 -0.026 0.000 0.937 144 R HN 0.646 nan 8.270 nan 0.000 0.490 145 E N -1.458 118.694 120.200 -0.080 0.000 3.122 145 E HA 0.252 4.602 4.350 -0.000 0.000 0.367 145 E C 0.335 176.823 176.600 -0.188 0.000 0.496 145 E CA 0.320 56.658 56.400 -0.103 0.000 1.980 145 E CB -0.069 29.578 29.700 -0.088 0.000 2.034 145 E HN 0.382 nan 8.360 nan 0.000 0.508 146 G N 1.005 109.633 108.800 -0.288 0.000 4.294 146 G HA2 0.248 4.208 3.960 -0.000 0.000 0.301 146 G HA3 0.248 4.208 3.960 -0.000 0.000 0.301 146 G C -0.244 174.211 174.900 -0.742 0.000 1.321 146 G CA -0.257 44.450 45.100 -0.655 0.000 1.190 146 G HN 0.136 nan 8.290 nan 0.000 0.600 147 L N 2.135 123.149 121.223 -0.348 0.000 2.416 147 L HA 0.211 4.551 4.340 -0.000 0.000 0.243 147 L C 0.246 177.050 176.870 -0.111 0.000 1.373 147 L CA -0.763 53.973 54.840 -0.174 0.000 1.227 147 L CB -0.873 41.148 42.059 -0.063 0.000 1.428 147 L HN 0.339 nan 8.230 nan 0.000 0.425 148 Y N -0.055 120.268 120.300 0.038 0.000 3.042 148 Y HA -0.237 4.313 4.550 -0.000 0.000 0.350 148 Y C 0.396 176.389 175.900 0.156 0.000 1.277 148 Y CA 0.539 58.697 58.100 0.097 0.000 1.472 148 Y CB -0.049 38.465 38.460 0.090 0.000 1.308 148 Y HN 0.220 nan 8.280 nan 0.000 0.659 149 F N 2.206 122.306 119.950 0.251 0.000 2.421 149 F HA 0.458 4.985 4.527 -0.000 0.000 0.337 149 F C -0.306 175.584 175.800 0.150 0.000 1.105 149 F CA -0.936 57.151 58.000 0.145 0.000 1.049 149 F CB 0.763 39.827 39.000 0.106 0.000 1.139 149 F HN 0.470 nan 8.300 nan 0.000 0.479 150 N N 6.528 124.803 118.700 -0.709 0.000 2.537 150 N HA 0.259 4.999 4.740 -0.000 0.000 0.281 150 N C -2.583 172.516 175.510 -0.685 0.000 1.097 150 N CA -1.330 51.389 53.050 -0.550 0.000 0.964 150 N CB 2.823 41.040 38.487 -0.450 0.000 1.588 150 N HN 0.165 nan 8.380 nan 0.000 0.511 151 P HA 0.056 nan 4.420 nan 0.000 0.215 151 P C 0.068 177.189 177.300 -0.300 0.000 1.157 151 P CA 1.051 63.885 63.100 -0.444 0.000 0.856 151 P CB 0.079 31.519 31.700 -0.433 0.000 0.786 152 Y N -0.034 120.212 120.300 -0.091 0.000 2.758 152 Y HA 0.322 4.872 4.550 -0.000 0.000 0.351 152 Y C 0.116 176.053 175.900 0.063 0.000 1.214 152 Y CA 0.271 58.347 58.100 -0.039 0.000 1.983 152 Y CB -1.467 36.914 38.460 -0.131 0.000 2.062 152 Y HN -0.115 nan 8.280 nan 0.000 0.416 153 F N 1.357 121.328 119.950 0.034 0.000 2.669 153 F HA 0.417 4.944 4.527 -0.000 0.000 0.315 153 F C -2.942 172.876 175.800 0.029 0.000 1.109 153 F CA -2.822 55.223 58.000 0.075 0.000 1.028 153 F CB 1.822 40.798 39.000 -0.039 0.000 1.287 153 F HN -0.112 nan 8.300 nan 0.000 0.452 154 P HA 0.251 nan 4.420 nan 0.000 0.259 154 P C 0.486 177.805 177.300 0.032 0.000 1.211 154 P CA 1.846 64.824 63.100 -0.203 0.000 0.810 154 P CB 0.339 31.825 31.700 -0.356 0.000 0.815 155 G N 3.577 112.426 108.800 0.082 0.000 2.241 155 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.244 155 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.244 155 G C 0.730 175.720 174.900 0.151 0.000 0.998 155 G CA 0.381 45.556 45.100 0.126 0.000 0.621 155 G HN 0.434 nan 8.290 nan 0.000 0.519 156 Q N -2.333 117.579 119.800 0.186 0.000 2.282 156 Q HA -0.216 4.124 4.340 -0.000 0.000 0.182 156 Q C 1.065 177.030 176.000 -0.058 0.000 0.609 156 Q CA 2.131 57.909 55.803 -0.043 0.000 1.397 156 Q CB -1.938 26.673 28.738 -0.211 0.000 1.458 156 Q HN 2.140 nan 8.270 nan 0.000 0.852 157 A N 1.127 124.006 122.820 0.097 0.000 3.095 157 A HA 0.547 4.867 4.320 -0.000 0.000 0.301 157 A C 0.440 177.972 177.584 -0.087 0.000 1.432 157 A CA -0.438 51.621 52.037 0.037 0.000 1.140 157 A CB -0.599 18.459 19.000 0.096 0.000 1.174 157 A HN 0.470 nan 8.150 nan 0.000 0.546 158 I N -1.221 119.094 120.570 -0.425 0.000 3.269 158 I HA 0.618 4.788 4.170 -0.000 0.000 0.287 158 I C 0.738 176.771 176.117 -0.141 0.000 1.152 158 I CA 0.237 61.166 61.300 -0.618 0.000 1.263 158 I CB 1.269 38.755 38.000 -0.856 0.000 1.439 158 I HN 0.258 nan 8.210 nan 0.000 0.637 159 G N 3.284 112.057 108.800 -0.044 0.000 3.274 159 G HA2 0.208 4.168 3.960 -0.000 0.000 0.250 159 G HA3 0.208 4.168 3.960 -0.000 0.000 0.250 159 G C 0.322 175.308 174.900 0.142 0.000 1.024 159 G CA -0.340 44.793 45.100 0.056 0.000 0.840 159 G HN 0.625 nan 8.290 nan 0.000 0.522 160 M N 2.392 122.078 119.600 0.144 0.000 2.108 160 M HA 0.698 5.178 4.480 -0.000 0.000 0.354 160 M C 0.187 176.570 176.300 0.139 0.000 1.229 160 M CA -0.569 54.827 55.300 0.160 0.000 1.081 160 M CB 1.220 33.916 32.600 0.159 0.000 1.606 160 M HN 0.049 nan 8.290 nan 0.000 0.467 161 A N 6.769 129.586 122.820 -0.005 0.000 2.425 161 A HA 0.479 4.799 4.320 -0.000 0.000 0.249 161 A C -2.435 174.868 177.584 -0.468 0.000 1.084 161 A CA -1.228 50.517 52.037 -0.486 0.000 0.781 161 A CB -0.562 18.279 19.000 -0.266 0.000 1.019 161 A HN 0.656 nan 8.150 nan 0.000 0.490 162 P HA 0.254 nan 4.420 nan 0.000 0.244 162 P C -2.404 174.659 177.300 -0.396 0.000 1.769 162 P CA -0.979 61.581 63.100 -0.900 0.000 1.102 162 P CB -0.124 30.678 31.700 -1.496 0.000 1.937 163 P HA 0.157 nan 4.420 nan 0.000 0.212 163 P C 0.180 177.451 177.300 -0.048 0.000 1.816 163 P CA -0.053 62.989 63.100 -0.097 0.000 0.944 163 P CB -0.266 31.406 31.700 -0.046 0.000 1.896 164 I N -1.906 118.630 120.570 -0.056 0.000 3.700 164 I HA 0.025 4.195 4.170 -0.000 0.000 0.232 164 I C 2.124 178.243 176.117 0.003 0.000 1.033 164 I CA 0.128 61.412 61.300 -0.027 0.000 1.525 164 I CB -1.056 36.931 38.000 -0.021 0.000 1.411 164 I HN -0.115 nan 8.210 nan 0.000 0.458 165 Y N 2.333 122.595 120.300 -0.063 0.000 2.365 165 Y HA -0.110 4.440 4.550 -0.000 0.000 0.287 165 Y C 0.694 176.567 175.900 -0.045 0.000 1.162 165 Y CA 0.521 58.591 58.100 -0.051 0.000 1.260 165 Y CB -0.281 38.148 38.460 -0.051 0.000 0.976 165 Y HN 0.238 nan 8.280 nan 0.000 0.548 166 N N 3.065 121.856 118.700 0.152 0.000 2.309 166 N HA -0.163 4.577 4.740 -0.000 0.000 0.293 166 N C -0.259 175.315 175.510 0.106 0.000 1.327 166 N CA 0.269 53.370 53.050 0.085 0.000 1.054 166 N CB -0.182 38.317 38.487 0.020 0.000 1.474 166 N HN 0.462 nan 8.380 nan 0.000 0.486 167 E N 2.746 123.045 120.200 0.164 0.000 2.175 167 E HA 0.016 4.366 4.350 -0.000 0.000 0.247 167 E C -0.462 176.190 176.600 0.086 0.000 1.259 167 E CA -0.322 56.158 56.400 0.134 0.000 0.969 167 E CB 0.226 30.026 29.700 0.168 0.000 1.051 167 E HN 0.157 nan 8.360 nan 0.000 0.448 168 V N 4.795 124.761 119.914 0.087 0.000 2.837 168 V HA 0.539 4.659 4.120 -0.000 0.000 0.310 168 V C 0.423 176.614 176.094 0.161 0.000 1.059 168 V CA -0.739 61.609 62.300 0.080 0.000 1.004 168 V CB 1.481 33.325 31.823 0.035 0.000 1.045 168 V HN 0.605 nan 8.190 nan 0.000 0.465 169 L N 0.607 121.918 121.223 0.147 0.000 2.510 169 L HA 0.640 4.980 4.340 -0.000 0.000 0.252 169 L C -0.038 176.917 176.870 0.142 0.000 1.091 169 L CA -0.370 54.628 54.840 0.264 0.000 0.888 169 L CB 2.489 44.675 42.059 0.212 0.000 1.507 169 L HN 0.734 nan 8.230 nan 0.000 0.407 170 E N 0.331 120.647 120.200 0.193 0.000 2.735 170 E HA -0.015 4.335 4.350 -0.000 0.000 0.156 170 E C -1.149 175.482 176.600 0.051 0.000 0.740 170 E CA 0.006 56.448 56.400 0.069 0.000 1.466 170 E CB -0.129 29.563 29.700 -0.013 0.000 1.603 170 E HN 0.297 nan 8.360 nan 0.000 0.406 171 F N 2.236 122.196 119.950 0.017 0.000 2.685 171 F HA 0.084 4.611 4.527 -0.000 0.000 0.349 171 F C 1.059 176.873 175.800 0.024 0.000 1.294 171 F CA -0.113 57.899 58.000 0.020 0.000 1.201 171 F CB -0.283 38.724 39.000 0.011 0.000 1.615 171 F HN -0.076 nan 8.300 nan 0.000 0.674 172 D N 2.165 122.640 120.400 0.126 0.000 2.667 172 D HA -0.148 4.492 4.640 -0.000 0.000 0.226 172 D C 1.119 177.477 176.300 0.096 0.000 1.137 172 D CA 1.292 55.349 54.000 0.095 0.000 0.855 172 D CB 0.449 41.292 40.800 0.072 0.000 1.194 172 D HN 0.625 nan 8.370 nan 0.000 0.492 173 D N 0.906 121.351 120.400 0.075 0.000 2.466 173 D HA -0.164 4.476 4.640 -0.000 0.000 0.184 173 D C 0.249 176.586 176.300 0.060 0.000 1.519 173 D CA 2.025 56.061 54.000 0.061 0.000 1.769 173 D CB -1.205 39.629 40.800 0.056 0.000 1.391 173 D HN 0.884 nan 8.370 nan 0.000 0.515 174 G N -0.152 108.697 108.800 0.082 0.000 2.789 174 G HA2 0.309 4.269 3.960 -0.000 0.000 0.353 174 G HA3 0.309 4.269 3.960 -0.000 0.000 0.353 174 G C -0.679 174.252 174.900 0.051 0.000 1.220 174 G CA 0.132 45.270 45.100 0.062 0.000 1.204 174 G HN 0.379 nan 8.290 nan 0.000 0.574 175 T N 3.373 117.950 114.554 0.038 0.000 3.031 175 T HA 0.565 4.915 4.350 -0.000 0.000 0.305 175 T C -2.819 171.677 174.700 -0.340 0.000 0.985 175 T CA -1.076 60.969 62.100 -0.092 0.000 1.008 175 T CB 2.677 71.565 68.868 0.033 0.000 1.005 175 T HN 0.321 nan 8.240 nan 0.000 0.444 176 P HA 0.271 nan 4.420 nan 0.000 0.261 176 P C -0.308 176.708 177.300 -0.474 0.000 1.203 176 P CA -0.235 62.699 63.100 -0.277 0.000 0.767 176 P CB 0.136 31.740 31.700 -0.160 0.000 0.785 177 A N 3.395 125.921 122.820 -0.491 0.000 3.077 177 A HA 0.283 4.603 4.320 -0.000 0.000 0.255 177 A C 0.903 178.318 177.584 -0.281 0.000 1.728 177 A CA -0.189 51.544 52.037 -0.506 0.000 1.383 177 A CB -1.131 17.699 19.000 -0.283 0.000 1.097 177 A HN 0.527 nan 8.150 nan 0.000 0.634 178 T N -2.097 112.276 114.554 -0.302 0.000 2.816 178 T HA 0.314 4.664 4.350 -0.000 0.000 0.282 178 T C 1.384 175.772 174.700 -0.520 0.000 0.993 178 T CA -0.542 61.326 62.100 -0.386 0.000 0.994 178 T CB 0.673 69.402 68.868 -0.231 0.000 1.025 178 T HN 0.360 nan 8.240 nan 0.000 0.529 179 M N 0.648 119.724 119.600 -0.874 0.000 2.082 179 M HA -0.171 4.309 4.480 -0.000 0.000 0.258 179 M C 2.525 178.636 176.300 -0.315 0.000 1.071 179 M CA 2.001 56.931 55.300 -0.618 0.000 1.103 179 M CB -0.777 31.488 32.600 -0.559 0.000 1.307 179 M HN 0.845 nan 8.290 nan 0.000 0.409 180 S N -0.287 115.271 115.700 -0.236 0.000 2.382 180 S HA -0.213 4.257 4.470 -0.000 0.000 0.228 180 S C 1.627 176.212 174.600 -0.025 0.000 1.027 180 S CA 1.525 59.659 58.200 -0.109 0.000 0.991 180 S CB -0.233 62.958 63.200 -0.016 0.000 0.823 180 S HN 0.441 nan 8.310 nan 0.000 0.469 181 Q N 0.824 120.578 119.800 -0.076 0.000 2.119 181 Q HA 0.013 4.353 4.340 -0.000 0.000 0.201 181 Q C 1.925 177.938 176.000 0.022 0.000 0.972 181 Q CA 1.327 57.106 55.803 -0.041 0.000 0.847 181 Q CB -0.490 28.162 28.738 -0.143 0.000 0.903 181 Q HN 0.323 nan 8.270 nan 0.000 0.433 182 V N 0.148 120.046 119.914 -0.027 0.000 2.515 182 V HA -0.196 3.924 4.120 -0.000 0.000 0.250 182 V C 2.040 178.171 176.094 0.062 0.000 1.058 182 V CA 1.644 63.986 62.300 0.069 0.000 1.064 182 V CB -0.680 31.153 31.823 0.016 0.000 0.675 182 V HN 0.515 nan 8.190 nan 0.000 0.461 183 A N -0.388 122.425 122.820 -0.012 0.000 1.897 183 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 183 A C 2.342 180.045 177.584 0.200 0.000 1.181 183 A CA 1.685 53.703 52.037 -0.031 0.000 0.620 183 A CB -0.469 18.298 19.000 -0.388 0.000 0.821 183 A HN 0.418 nan 8.150 nan 0.000 0.443 184 K N 0.266 120.851 120.400 0.308 0.000 2.032 184 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 184 K C 1.166 177.926 176.600 0.267 0.000 1.048 184 K CA 2.055 58.541 56.287 0.332 0.000 0.927 184 K CB -0.503 32.115 32.500 0.196 0.000 0.712 184 K HN 0.384 nan 8.250 nan 0.000 0.441 185 D N 0.780 121.311 120.400 0.219 0.000 2.117 185 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 185 D C 2.111 178.542 176.300 0.218 0.000 0.987 185 D CA 1.331 55.454 54.000 0.206 0.000 0.829 185 D CB -0.316 40.613 40.800 0.216 0.000 0.961 185 D HN 0.125 nan 8.370 nan 0.000 0.460 186 V N 0.893 120.926 119.914 0.198 0.000 2.295 186 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 186 V C 2.804 179.076 176.094 0.296 0.000 1.049 186 V CA 1.404 63.835 62.300 0.218 0.000 1.024 186 V CB -1.040 30.875 31.823 0.153 0.000 0.648 186 V HN 0.251 nan 8.190 nan 0.000 0.447 187 C N 0.154 119.615 119.300 0.270 0.000 2.413 187 C HA -0.176 4.284 4.460 -0.000 0.000 0.277 187 C C 3.091 178.226 174.990 0.241 0.000 1.228 187 C CA 1.793 60.976 59.018 0.275 0.000 1.731 187 C CB -1.401 26.567 27.740 0.380 0.000 2.042 187 C HN 0.626 nan 8.230 nan 0.000 0.468 188 T N 0.915 115.625 114.554 0.260 0.000 2.699 188 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 188 T C 1.443 176.207 174.700 0.106 0.000 1.036 188 T CA 1.999 64.189 62.100 0.149 0.000 1.147 188 T CB -0.463 68.498 68.868 0.156 0.000 0.862 188 T HN 0.627 nan 8.240 nan 0.000 0.446 189 F N 1.361 121.357 119.950 0.077 0.000 2.146 189 F HA 0.055 4.582 4.527 -0.000 0.000 0.298 189 F C 1.908 177.812 175.800 0.172 0.000 1.096 189 F CA 1.021 59.100 58.000 0.132 0.000 1.275 189 F CB -0.407 38.677 39.000 0.140 0.000 1.008 189 F HN 0.030 nan 8.300 nan 0.000 0.480 190 L N 0.153 121.442 121.223 0.111 0.000 2.131 190 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 190 L C 2.613 179.402 176.870 -0.135 0.000 1.092 190 L CA 1.274 56.082 54.840 -0.054 0.000 0.759 190 L CB -0.593 41.531 42.059 0.108 0.000 0.903 190 L HN 0.171 nan 8.230 nan 0.000 0.435 191 R N 0.073 120.518 120.500 -0.091 0.000 2.070 191 R HA -0.264 4.076 4.340 -0.000 0.000 0.232 191 R C 2.098 178.275 176.300 -0.204 0.000 1.138 191 R CA 2.099 58.110 56.100 -0.148 0.000 0.936 191 R CB -1.069 29.093 30.300 -0.230 0.000 0.839 191 R HN 0.405 nan 8.270 nan 0.000 0.429 192 W N 0.618 121.689 121.300 -0.381 0.000 2.364 192 W HA -0.069 4.591 4.660 -0.000 0.000 0.281 192 W C 1.625 177.919 176.519 -0.374 0.000 1.219 192 W CA 1.834 58.966 57.345 -0.355 0.000 1.220 192 W CB -0.288 28.982 29.460 -0.316 0.000 1.127 192 W HN 0.251 nan 8.180 nan 0.000 0.556 193 A N -0.130 122.332 122.820 -0.598 0.000 2.167 193 A HA 0.263 4.583 4.320 -0.000 0.000 0.214 193 A C 1.876 179.150 177.584 -0.517 0.000 1.151 193 A CA 1.509 53.097 52.037 -0.748 0.000 0.735 193 A CB -0.853 17.734 19.000 -0.688 0.000 0.802 193 A HN 0.349 nan 8.150 nan 0.000 0.467 194 A N -1.145 121.434 122.820 -0.401 0.000 1.984 194 A HA 0.297 4.617 4.320 -0.000 0.000 0.203 194 A C 0.995 178.410 177.584 -0.282 0.000 1.292 194 A CA 0.490 52.367 52.037 -0.266 0.000 0.782 194 A CB 0.234 19.137 19.000 -0.162 0.000 0.924 194 A HN 0.343 nan 8.150 nan 0.000 0.475 195 E N 0.013 120.037 120.200 -0.294 0.000 3.108 195 E HA 0.254 4.604 4.350 -0.000 0.000 0.228 195 E C -2.252 174.194 176.600 -0.257 0.000 1.176 195 E CA -1.837 54.438 56.400 -0.209 0.000 0.881 195 E CB 1.194 30.859 29.700 -0.058 0.000 1.354 195 E HN 0.168 nan 8.360 nan 0.000 0.400 196 P HA -0.224 nan 4.420 nan 0.000 0.215 196 P C 1.224 178.496 177.300 -0.047 0.000 1.153 196 P CA 1.008 63.802 63.100 -0.509 0.000 0.853 196 P CB 0.177 31.526 31.700 -0.585 0.000 0.788 197 E N -0.420 119.747 120.200 -0.054 0.000 2.333 197 E HA -0.293 4.057 4.350 -0.000 0.000 0.198 197 E C 1.775 178.442 176.600 0.112 0.000 1.007 197 E CA 0.936 57.352 56.400 0.027 0.000 0.845 197 E CB -1.400 28.282 29.700 -0.030 0.000 0.766 197 E HN 0.397 nan 8.360 nan 0.000 0.507 198 H N 2.304 121.376 119.070 0.004 0.000 2.286 198 H HA -0.227 4.329 4.556 -0.000 0.000 0.284 198 H C 0.933 176.298 175.328 0.062 0.000 1.116 198 H CA 2.738 58.799 56.048 0.021 0.000 1.175 198 H CB -0.060 29.703 29.762 0.003 0.000 1.347 198 H HN 0.213 nan 8.280 nan 0.000 0.475 199 D N -0.869 119.718 120.400 0.312 0.000 2.149 199 D HA -0.085 4.555 4.640 -0.000 0.000 0.201 199 D C 2.399 178.772 176.300 0.122 0.000 0.972 199 D CA 0.737 54.868 54.000 0.220 0.000 0.835 199 D CB -0.574 40.385 40.800 0.264 0.000 0.966 199 D HN 0.541 nan 8.370 nan 0.000 0.476 200 H N 0.858 119.968 119.070 0.066 0.000 2.326 200 H HA -0.019 4.537 4.556 -0.000 0.000 0.301 200 H C 2.207 177.532 175.328 -0.005 0.000 1.081 200 H CA 1.408 57.477 56.048 0.035 0.000 1.334 200 H CB 0.279 30.064 29.762 0.039 0.000 1.385 200 H HN 0.019 nan 8.280 nan 0.000 0.504 201 R N 1.117 121.688 120.500 0.117 0.000 2.136 201 R HA -0.196 4.144 4.340 -0.000 0.000 0.242 201 R C 2.213 178.487 176.300 -0.044 0.000 1.131 201 R CA 2.440 58.549 56.100 0.015 0.000 0.937 201 R CB -0.073 30.199 30.300 -0.046 0.000 0.863 201 R HN 0.264 nan 8.270 nan 0.000 0.435 202 K N -0.319 120.027 120.400 -0.090 0.000 2.211 202 K HA -0.121 4.199 4.320 -0.000 0.000 0.203 202 K C 2.276 178.835 176.600 -0.068 0.000 1.050 202 K CA 0.970 57.202 56.287 -0.093 0.000 0.945 202 K CB -0.140 32.284 32.500 -0.127 0.000 0.732 202 K HN 0.230 nan 8.250 nan 0.000 0.451 203 R N 1.115 121.568 120.500 -0.079 0.000 2.075 203 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 203 R C 2.115 178.353 176.300 -0.103 0.000 1.126 203 R CA 1.367 57.403 56.100 -0.106 0.000 0.963 203 R CB -0.064 30.119 30.300 -0.195 0.000 0.858 203 R HN 0.155 nan 8.270 nan 0.000 0.435 204 M N -0.426 119.113 119.600 -0.101 0.000 2.099 204 M HA -0.046 4.434 4.480 -0.000 0.000 0.262 204 M C 2.380 178.655 176.300 -0.041 0.000 1.067 204 M CA 1.717 56.982 55.300 -0.059 0.000 1.124 204 M CB -0.543 32.050 32.600 -0.013 0.000 1.353 204 M HN 0.382 nan 8.290 nan 0.000 0.410 205 G N 0.997 109.772 108.800 -0.042 0.000 2.503 205 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.221 205 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.221 205 G C 1.449 176.327 174.900 -0.036 0.000 1.131 205 G CA 1.193 46.270 45.100 -0.039 0.000 0.756 205 G HN 0.385 nan 8.290 nan 0.000 0.572 206 L N 0.510 121.710 121.223 -0.039 0.000 1.994 206 L HA 0.032 4.372 4.340 -0.000 0.000 0.208 206 L C 2.762 179.615 176.870 -0.029 0.000 1.071 206 L CA 2.296 57.117 54.840 -0.032 0.000 0.745 206 L CB -0.506 41.534 42.059 -0.032 0.000 0.892 206 L HN 0.180 nan 8.230 nan 0.000 0.431 207 K N -0.931 119.450 120.400 -0.032 0.000 2.057 207 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 207 K C 2.167 178.754 176.600 -0.020 0.000 1.049 207 K CA 1.738 58.010 56.287 -0.025 0.000 0.931 207 K CB -0.444 32.040 32.500 -0.028 0.000 0.714 207 K HN 0.374 nan 8.250 nan 0.000 0.440 208 M N 1.182 120.769 119.600 -0.022 0.000 2.108 208 M HA -0.183 4.297 4.480 -0.000 0.000 0.261 208 M C 1.986 178.273 176.300 -0.020 0.000 1.066 208 M CA 1.676 56.965 55.300 -0.019 0.000 1.107 208 M CB -0.302 32.285 32.600 -0.021 0.000 1.356 208 M HN 0.209 nan 8.290 nan 0.000 0.406 209 L N -0.339 120.871 121.223 -0.023 0.000 2.044 209 L HA -0.227 4.113 4.340 -0.000 0.000 0.205 209 L C 2.360 179.218 176.870 -0.020 0.000 1.075 209 L CA 0.556 55.382 54.840 -0.023 0.000 0.747 209 L CB -0.567 41.477 42.059 -0.024 0.000 0.903 209 L HN 0.265 nan 8.230 nan 0.000 0.435 210 L N -1.005 120.207 121.223 -0.018 0.000 2.083 210 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 210 L C 2.442 179.305 176.870 -0.013 0.000 1.083 210 L CA 1.777 56.608 54.840 -0.015 0.000 0.752 210 L CB -0.585 41.465 42.059 -0.015 0.000 0.899 210 L HN 0.217 nan 8.230 nan 0.000 0.433 211 M N -2.214 117.378 119.600 -0.012 0.000 2.077 211 M HA -0.183 4.297 4.480 -0.000 0.000 0.261 211 M C 2.299 178.593 176.300 -0.009 0.000 1.070 211 M CA 1.623 56.918 55.300 -0.009 0.000 1.125 211 M CB -0.919 31.676 32.600 -0.008 0.000 1.339 211 M HN 0.208 nan 8.290 nan 0.000 0.409 212 M N 0.018 119.610 119.600 -0.013 0.000 2.267 212 M HA -0.084 4.396 4.480 -0.000 0.000 0.263 212 M C 1.881 178.171 176.300 -0.018 0.000 1.063 212 M CA 1.403 56.694 55.300 -0.015 0.000 1.090 212 M CB -0.923 31.665 32.600 -0.021 0.000 1.392 212 M HN 0.358 nan 8.290 nan 0.000 0.422 213 G N -0.988 107.801 108.800 -0.018 0.000 2.471 213 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.219 213 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.219 213 G C 1.421 176.314 174.900 -0.012 0.000 1.125 213 G CA 0.746 45.835 45.100 -0.018 0.000 0.775 213 G HN 0.461 nan 8.290 nan 0.000 0.548 214 L N -0.568 120.651 121.223 -0.006 0.000 2.286 214 L HA 0.414 4.754 4.340 -0.000 0.000 0.203 214 L C 2.593 179.467 176.870 0.007 0.000 1.068 214 L CA 0.495 55.335 54.840 0.001 0.000 0.811 214 L CB -0.050 42.009 42.059 0.001 0.000 0.989 214 L HN 0.088 nan 8.230 nan 0.000 0.467 215 L N -0.932 120.294 121.223 0.005 0.000 2.005 215 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 215 L C 2.467 179.349 176.870 0.020 0.000 1.072 215 L CA 1.347 56.195 54.840 0.013 0.000 0.744 215 L CB -0.612 41.452 42.059 0.008 0.000 0.895 215 L HN 0.268 nan 8.230 nan 0.000 0.433 216 L N -0.262 120.963 121.223 0.003 0.000 1.978 216 L HA -0.226 4.114 4.340 -0.000 0.000 0.218 216 L C -0.032 176.849 176.870 0.017 0.000 1.075 216 L CA 1.906 56.742 54.840 -0.008 0.000 0.767 216 L CB -1.895 40.133 42.059 -0.052 0.000 0.890 216 L HN 0.227 nan 8.230 nan 0.000 0.434 217 P HA -0.180 nan 4.420 nan 0.000 0.214 217 P C 1.756 179.139 177.300 0.138 0.000 1.163 217 P CA 1.149 64.291 63.100 0.071 0.000 0.883 217 P CB 0.045 31.768 31.700 0.038 0.000 0.788 218 L N -0.649 120.622 121.223 0.079 0.000 1.955 218 L HA -0.150 4.190 4.340 -0.000 0.000 0.213 218 L C 2.345 179.264 176.870 0.082 0.000 1.072 218 L CA 1.828 56.708 54.840 0.066 0.000 0.755 218 L CB -1.700 40.379 42.059 0.034 0.000 0.888 218 L HN -0.176 nan 8.230 nan 0.000 0.432 219 V N -1.372 118.591 119.914 0.082 0.000 3.140 219 V HA -0.283 3.837 4.120 -0.000 0.000 0.269 219 V C 1.932 178.109 176.094 0.138 0.000 1.149 219 V CA 1.290 63.642 62.300 0.087 0.000 1.162 219 V CB -1.141 30.724 31.823 0.070 0.000 0.756 219 V HN 0.512 nan 8.190 nan 0.000 0.523 220 Y N 0.948 121.251 120.300 0.006 0.000 2.396 220 Y HA 0.276 4.826 4.550 -0.000 0.000 0.292 220 Y C 2.325 178.235 175.900 0.018 0.000 1.128 220 Y CA 0.784 58.884 58.100 0.001 0.000 1.194 220 Y CB -0.244 38.209 38.460 -0.011 0.000 1.124 220 Y HN 0.102 nan 8.280 nan 0.000 0.543 221 A N 0.444 123.300 122.820 0.059 0.000 2.015 221 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 221 A C 2.236 179.808 177.584 -0.019 0.000 1.163 221 A CA 1.689 53.706 52.037 -0.032 0.000 0.646 221 A CB -0.728 18.291 19.000 0.031 0.000 0.806 221 A HN 0.594 nan 8.150 nan 0.000 0.448 222 M N -0.539 119.069 119.600 0.015 0.000 2.099 222 M HA -0.157 4.323 4.480 -0.000 0.000 0.262 222 M C 2.254 178.615 176.300 0.102 0.000 1.067 222 M CA 2.129 57.455 55.300 0.044 0.000 1.124 222 M CB -0.152 32.474 32.600 0.044 0.000 1.353 222 M HN 0.502 nan 8.290 nan 0.000 0.410 223 K N -0.074 120.366 120.400 0.067 0.000 2.148 223 K HA -0.108 4.212 4.320 -0.000 0.000 0.204 223 K C 1.836 178.513 176.600 0.128 0.000 1.050 223 K CA 1.244 57.605 56.287 0.123 0.000 0.942 223 K CB -0.191 32.324 32.500 0.025 0.000 0.724 223 K HN 0.078 nan 8.250 nan 0.000 0.446 224 R N 0.491 120.958 120.500 -0.055 0.000 2.070 224 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 224 R C 2.337 178.704 176.300 0.110 0.000 1.138 224 R CA 1.937 58.008 56.100 -0.047 0.000 0.936 224 R CB -1.509 28.685 30.300 -0.176 0.000 0.839 224 R HN 0.576 nan 8.270 nan 0.000 0.429 225 H N 1.240 120.315 119.070 0.007 0.000 2.260 225 H HA -0.207 4.349 4.556 -0.000 0.000 0.288 225 H C 1.815 177.168 175.328 0.042 0.000 1.094 225 H CA 2.484 58.545 56.048 0.021 0.000 1.197 225 H CB 0.193 29.963 29.762 0.013 0.000 1.346 225 H HN 0.134 nan 8.280 nan 0.000 0.486 226 K N -0.535 119.929 120.400 0.106 0.000 2.148 226 K HA -0.182 4.138 4.320 -0.000 0.000 0.204 226 K C 2.014 178.575 176.600 -0.065 0.000 1.050 226 K CA 1.448 57.723 56.287 -0.020 0.000 0.942 226 K CB -0.144 32.376 32.500 0.032 0.000 0.724 226 K HN 0.400 nan 8.250 nan 0.000 0.446 227 W N 0.887 122.147 121.300 -0.067 0.000 2.905 227 W HA -0.032 4.628 4.660 -0.000 0.000 0.251 227 W C 2.350 178.826 176.519 -0.071 0.000 1.305 227 W CA 0.804 58.111 57.345 -0.063 0.000 1.465 227 W CB -0.173 29.253 29.460 -0.056 0.000 1.122 227 W HN 0.092 nan 8.180 nan 0.000 0.659 228 S N -0.648 115.106 115.700 0.090 0.000 2.419 228 S HA -0.170 4.300 4.470 -0.000 0.000 0.233 228 S C 1.748 176.341 174.600 -0.012 0.000 1.016 228 S CA 1.445 59.663 58.200 0.030 0.000 0.974 228 S CB -0.871 62.325 63.200 -0.008 0.000 0.786 228 S HN 0.053 nan 8.310 nan 0.000 0.492 229 V N 2.088 121.964 119.914 -0.064 0.000 2.295 229 V HA -0.124 3.995 4.120 -0.000 0.000 0.246 229 V C 2.588 178.648 176.094 -0.056 0.000 1.049 229 V CA 1.926 64.177 62.300 -0.082 0.000 1.024 229 V CB -0.791 30.954 31.823 -0.130 0.000 0.648 229 V HN 0.500 nan 8.190 nan 0.000 0.447 230 L N -0.592 120.599 121.223 -0.053 0.000 2.072 230 L HA -0.082 4.258 4.340 -0.000 0.000 0.205 230 L C 2.674 179.574 176.870 0.050 0.000 1.079 230 L CA 1.200 56.031 54.840 -0.016 0.000 0.752 230 L CB -0.678 41.357 42.059 -0.040 0.000 0.906 230 L HN 0.248 nan 8.230 nan 0.000 0.436 231 K N 0.320 120.774 120.400 0.090 0.000 2.147 231 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 231 K C 1.921 178.545 176.600 0.040 0.000 1.049 231 K CA 1.687 58.022 56.287 0.081 0.000 0.936 231 K CB -0.373 32.179 32.500 0.087 0.000 0.722 231 K HN 0.403 nan 8.250 nan 0.000 0.446 232 S N 1.090 116.803 115.700 0.022 0.000 2.572 232 S HA 0.044 4.514 4.470 -0.000 0.000 0.228 232 S C 0.541 175.144 174.600 0.005 0.000 0.963 232 S CA -0.804 57.403 58.200 0.011 0.000 0.939 232 S CB -0.243 62.960 63.200 0.006 0.000 0.804 232 S HN 0.267 nan 8.310 nan 0.000 0.480 233 R N 1.254 121.756 120.500 0.003 0.000 2.623 233 R HA 0.325 4.665 4.340 -0.000 0.000 0.271 233 R C -0.926 175.376 176.300 0.002 0.000 1.043 233 R CA -0.139 55.959 56.100 -0.004 0.000 1.083 233 R CB 0.232 30.526 30.300 -0.010 0.000 0.974 233 R HN 0.088 nan 8.270 nan 0.000 0.436 234 K N 3.670 124.070 120.400 0.001 0.000 2.274 234 K HA 0.359 4.679 4.320 -0.000 0.000 0.262 234 K C -0.617 175.989 176.600 0.009 0.000 0.961 234 K CA -0.550 55.741 56.287 0.007 0.000 0.833 234 K CB 1.653 34.157 32.500 0.007 0.000 1.102 234 K HN 0.435 nan 8.250 nan 0.000 0.436 235 L N 2.183 123.415 121.223 0.014 0.000 2.343 235 L HA 0.717 5.057 4.340 -0.000 0.000 0.275 235 L C -0.194 176.698 176.870 0.037 0.000 1.056 235 L CA -0.861 53.991 54.840 0.021 0.000 0.804 235 L CB 1.649 43.716 42.059 0.014 0.000 1.203 235 L HN 0.690 nan 8.230 nan 0.000 0.440 236 A N 2.100 124.953 122.820 0.056 0.000 2.455 236 A HA 0.551 4.871 4.320 -0.000 0.000 0.300 236 A C -1.880 175.796 177.584 0.153 0.000 1.040 236 A CA -0.402 51.684 52.037 0.082 0.000 0.697 236 A CB 1.445 20.476 19.000 0.052 0.000 1.265 236 A HN 0.520 nan 8.150 nan 0.000 0.407 237 Y N 2.063 122.362 120.300 -0.002 0.000 2.342 237 Y HA 0.606 5.156 4.550 -0.000 0.000 0.338 237 Y C -0.003 175.896 175.900 -0.003 0.000 0.965 237 Y CA -1.157 56.941 58.100 -0.002 0.000 1.159 237 Y CB 1.090 39.549 38.460 -0.002 0.000 1.157 237 Y HN 0.642 nan 8.280 nan 0.000 0.486 238 R N 7.026 127.469 120.500 -0.094 0.000 2.477 238 R HA 0.352 4.692 4.340 -0.000 0.000 0.285 238 R C -2.507 173.612 176.300 -0.301 0.000 1.415 238 R CA -1.624 54.346 56.100 -0.216 0.000 1.446 238 R CB 0.632 30.887 30.300 -0.073 0.000 1.110 238 R HN 0.516 nan 8.270 nan 0.000 0.590 239 P HA 0.224 nan 4.420 nan 0.000 0.274 239 P C -2.437 174.748 177.300 -0.193 0.000 1.237 239 P CA -1.343 61.528 63.100 -0.381 0.000 0.793 239 P CB 0.129 31.529 31.700 -0.500 0.000 0.977 240 P HA 0.101 nan 4.420 nan 0.000 0.268 240 P C -1.125 176.133 177.300 -0.070 0.000 1.205 240 P CA 0.078 63.136 63.100 -0.070 0.000 0.771 240 P CB 0.450 32.125 31.700 -0.041 0.000 0.858 241 K N 0.000 120.366 120.400 -0.056 0.000 2.780 241 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 241 K CA 0.000 56.259 56.287 -0.047 0.000 0.838 241 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543