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 1l0n_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 0.000 174.611 174.600 0.019 0.000 1.055 1 S CA 0.000 58.218 58.200 0.030 0.000 1.107 1 S CB 0.000 63.220 63.200 0.034 0.000 0.593 2 D N 3.650 124.059 120.400 0.014 0.000 2.982 2 D HA 0.141 4.781 4.640 -0.000 0.000 0.238 2 D C 0.104 176.406 176.300 0.003 0.000 1.168 2 D CA -0.005 53.999 54.000 0.007 0.000 0.947 2 D CB -0.186 40.618 40.800 0.008 0.000 1.147 2 D HN 0.346 nan 8.370 nan 0.000 0.450 3 L N 1.072 122.294 121.223 -0.002 0.000 2.439 3 L HA 0.296 4.636 4.340 -0.000 0.000 0.270 3 L C -0.801 176.049 176.870 -0.033 0.000 0.972 3 L CA -0.286 54.547 54.840 -0.012 0.000 0.836 3 L CB 1.662 43.721 42.059 0.001 0.000 1.255 3 L HN 0.113 nan 8.230 nan 0.000 0.404 4 E N 4.145 124.298 120.200 -0.078 0.000 2.425 4 E HA 0.433 4.783 4.350 -0.000 0.000 0.272 4 E C -1.847 174.600 176.600 -0.256 0.000 1.061 4 E CA -0.982 55.337 56.400 -0.135 0.000 0.877 4 E CB 2.774 32.407 29.700 -0.111 0.000 1.590 4 E HN 0.357 nan 8.360 nan 0.000 0.462 5 L N 0.042 121.093 121.223 -0.286 0.000 2.381 5 L HA 0.546 4.886 4.340 -0.000 0.000 0.268 5 L C -1.593 175.118 176.870 -0.266 0.000 0.997 5 L CA -0.281 54.371 54.840 -0.314 0.000 0.818 5 L CB 1.852 43.761 42.059 -0.251 0.000 1.310 5 L HN 0.597 nan 8.230 nan 0.000 0.416 6 H N 3.179 122.332 119.070 0.139 0.000 2.469 6 H HA 0.549 5.105 4.556 -0.000 0.000 0.342 6 H C -2.233 173.270 175.328 0.291 0.000 1.115 6 H CA -1.796 54.376 56.048 0.207 0.000 1.204 6 H CB 0.827 30.651 29.762 0.103 0.000 1.492 6 H HN 0.551 nan 8.280 nan 0.000 0.499 7 P HA -0.020 nan 4.420 nan 0.000 0.266 7 P C -2.255 175.147 177.300 0.170 0.000 1.193 7 P CA -0.851 62.430 63.100 0.301 0.000 0.770 7 P CB 0.520 32.352 31.700 0.219 0.000 0.836 8 P HA 0.107 nan 4.420 nan 0.000 0.293 8 P C -0.431 176.736 177.300 -0.221 0.000 1.298 8 P CA -0.352 62.662 63.100 -0.143 0.000 0.757 8 P CB 0.548 32.046 31.700 -0.336 0.000 1.262 9 S N -0.698 114.844 115.700 -0.264 0.000 2.505 9 S HA 0.367 4.837 4.470 -0.000 0.000 0.280 9 S C -0.702 173.746 174.600 -0.254 0.000 1.197 9 S CA -0.455 57.654 58.200 -0.152 0.000 1.138 9 S CB -1.178 61.989 63.200 -0.054 0.000 1.010 9 S HN 0.169 nan 8.310 nan 0.000 0.480 10 Y N 3.505 123.725 120.300 -0.133 0.000 2.397 10 Y HA 0.269 4.819 4.550 -0.000 0.000 0.335 10 Y C -1.727 173.889 175.900 -0.473 0.000 1.213 10 Y CA -1.847 55.971 58.100 -0.469 0.000 1.391 10 Y CB 0.422 38.305 38.460 -0.962 0.000 1.293 10 Y HN 0.459 nan 8.280 nan 0.000 0.557 11 P HA 0.068 nan 4.420 nan 0.000 0.214 11 P C -1.183 175.988 177.300 -0.216 0.000 1.826 11 P CA -0.606 62.382 63.100 -0.187 0.000 0.977 11 P CB -0.416 31.203 31.700 -0.136 0.000 1.930 12 W N 0.059 121.269 121.300 -0.151 0.000 2.186 12 W HA 0.038 4.698 4.660 -0.000 0.000 0.355 12 W C 1.965 178.367 176.519 -0.195 0.000 1.293 12 W CA 0.318 57.507 57.345 -0.259 0.000 1.316 12 W CB -0.431 28.658 29.460 -0.619 0.000 1.212 12 W HN 0.056 nan 8.180 nan 0.000 0.610 13 S N 0.282 116.072 115.700 0.150 0.000 2.593 13 S HA -0.089 4.381 4.470 -0.000 0.000 0.217 13 S C 0.852 175.580 174.600 0.213 0.000 0.966 13 S CA 0.253 58.550 58.200 0.162 0.000 0.914 13 S CB -0.570 62.746 63.200 0.192 0.000 0.776 13 S HN 0.518 nan 8.310 nan 0.000 0.523 14 H N -0.577 118.624 119.070 0.218 0.000 2.510 14 H HA 0.467 5.022 4.556 -0.000 0.000 0.266 14 H C -0.085 175.372 175.328 0.215 0.000 1.146 14 H CA -0.566 55.597 56.048 0.193 0.000 0.993 14 H CB -0.061 29.708 29.762 0.012 0.000 1.727 14 H HN 0.113 nan 8.280 nan 0.000 0.590 15 R N 0.558 121.112 120.500 0.090 0.000 2.599 15 R HA 0.486 4.826 4.340 -0.000 0.000 0.295 15 R C -0.608 175.751 176.300 0.097 0.000 0.963 15 R CA -0.233 55.930 56.100 0.105 0.000 0.883 15 R CB 2.197 32.553 30.300 0.094 0.000 1.171 15 R HN 0.556 nan 8.270 nan 0.000 0.450 16 G N 3.634 112.484 108.800 0.083 0.000 3.017 16 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.680 16 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.680 16 G C 0.203 175.135 174.900 0.054 0.000 1.179 16 G CA -0.492 44.643 45.100 0.058 0.000 1.142 16 G HN 0.640 nan 8.290 nan 0.000 0.489 17 L N 0.238 121.481 121.223 0.032 0.000 5.087 17 L HA -0.316 4.024 4.340 -0.000 0.000 0.053 17 L C 1.908 178.784 176.870 0.010 0.000 2.469 17 L CA 1.821 56.668 54.840 0.012 0.000 1.830 17 L CB -0.893 41.169 42.059 0.004 0.000 2.589 17 L HN 0.673 nan 8.230 nan 0.000 0.833 18 L N 0.854 122.081 121.223 0.007 0.000 2.827 18 L HA 0.058 4.398 4.340 -0.000 0.000 0.293 18 L C 0.371 177.270 176.870 0.048 0.000 1.156 18 L CA 0.511 55.358 54.840 0.011 0.000 1.145 18 L CB -0.635 41.431 42.059 0.012 0.000 1.474 18 L HN 0.358 nan 8.230 nan 0.000 0.442 19 S N 0.834 116.576 115.700 0.071 0.000 2.673 19 S HA 0.293 4.763 4.470 -0.000 0.000 0.256 19 S C 0.832 175.591 174.600 0.265 0.000 1.141 19 S CA -0.511 57.782 58.200 0.154 0.000 1.109 19 S CB 1.282 64.587 63.200 0.175 0.000 1.101 19 S HN 0.617 nan 8.310 nan 0.000 0.471 20 S N 3.539 119.380 115.700 0.236 0.000 2.355 20 S HA -0.139 4.331 4.470 -0.000 0.000 0.318 20 S C 0.422 175.269 174.600 0.412 0.000 1.057 20 S CA 1.833 60.214 58.200 0.302 0.000 1.684 20 S CB -0.601 62.752 63.200 0.256 0.000 1.408 20 S HN 1.062 nan 8.310 nan 0.000 0.465 21 L N -0.081 121.319 121.223 0.295 0.000 5.703 21 L HA -0.036 4.304 4.340 -0.000 0.000 0.234 21 L C -1.951 174.953 176.870 0.056 0.000 1.202 21 L CA -0.453 54.426 54.840 0.064 0.000 0.681 21 L CB 0.350 42.299 42.059 -0.183 0.000 1.403 21 L HN 0.317 nan 8.230 nan 0.000 0.154 22 D N 3.754 124.210 120.400 0.093 0.000 2.346 22 D HA 0.077 4.717 4.640 -0.000 0.000 0.267 22 D C 1.258 177.556 176.300 -0.003 0.000 1.320 22 D CA 0.363 54.429 54.000 0.110 0.000 0.951 22 D CB 0.489 41.384 40.800 0.157 0.000 1.079 22 D HN 0.381 nan 8.370 nan 0.000 0.509 23 H N 1.992 121.088 119.070 0.044 0.000 2.502 23 H HA -0.037 4.519 4.556 -0.000 0.000 0.283 23 H C 1.303 176.648 175.328 0.028 0.000 1.015 23 H CA 1.041 57.089 56.048 -0.001 0.000 1.298 23 H CB 0.496 30.251 29.762 -0.011 0.000 1.411 23 H HN 0.403 nan 8.280 nan 0.000 0.556 24 T N -0.618 114.030 114.554 0.156 0.000 2.985 24 T HA -0.107 4.243 4.350 -0.000 0.000 0.266 24 T C 2.208 176.989 174.700 0.134 0.000 1.076 24 T CA 1.070 63.248 62.100 0.129 0.000 1.135 24 T CB -0.006 68.922 68.868 0.100 0.000 0.890 24 T HN 0.203 nan 8.240 nan 0.000 0.480 25 S N 0.693 116.465 115.700 0.121 0.000 2.414 25 S HA 0.082 4.552 4.470 -0.000 0.000 0.227 25 S C 2.003 176.690 174.600 0.145 0.000 1.022 25 S CA 0.259 58.545 58.200 0.142 0.000 0.958 25 S CB -0.451 62.841 63.200 0.154 0.000 0.797 25 S HN 0.445 nan 8.310 nan 0.000 0.493 26 I N 1.947 122.561 120.570 0.073 0.000 2.286 26 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 26 I C 2.750 178.957 176.117 0.150 0.000 1.115 26 I CA 1.463 62.818 61.300 0.092 0.000 1.392 26 I CB -0.323 37.557 38.000 -0.201 0.000 1.065 26 I HN 0.388 nan 8.210 nan 0.000 0.418 27 R N 1.511 122.097 120.500 0.143 0.000 2.075 27 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 27 R C 2.302 178.765 176.300 0.272 0.000 1.126 27 R CA 1.287 57.544 56.100 0.262 0.000 0.963 27 R CB -0.246 30.252 30.300 0.329 0.000 0.858 27 R HN 0.264 nan 8.270 nan 0.000 0.435 28 R N -0.006 120.638 120.500 0.241 0.000 2.092 28 R HA -0.011 4.329 4.340 -0.000 0.000 0.231 28 R C 2.441 178.796 176.300 0.090 0.000 1.119 28 R CA 1.248 57.506 56.100 0.262 0.000 0.970 28 R CB -0.446 30.130 30.300 0.461 0.000 0.864 28 R HN 0.448 nan 8.270 nan 0.000 0.440 29 G N 0.710 109.569 108.800 0.099 0.000 2.443 29 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 29 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 29 G C 1.186 175.884 174.900 -0.337 0.000 1.131 29 G CA 0.195 45.313 45.100 0.031 0.000 0.775 29 G HN 0.289 nan 8.290 nan 0.000 0.547 30 F N 1.314 120.878 119.950 -0.643 0.000 2.146 30 F HA 0.010 4.537 4.527 -0.000 0.000 0.298 30 F C 2.764 178.317 175.800 -0.412 0.000 1.096 30 F CA 1.640 59.054 58.000 -0.977 0.000 1.275 30 F CB -0.363 38.239 39.000 -0.663 0.000 1.008 30 F HN 0.204 nan 8.300 nan 0.000 0.480 31 Q N 0.203 119.735 119.800 -0.446 0.000 2.030 31 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 31 Q C 2.316 178.030 176.000 -0.476 0.000 0.986 31 Q CA 2.351 57.855 55.803 -0.498 0.000 0.843 31 Q CB -0.655 27.882 28.738 -0.336 0.000 0.904 31 Q HN 0.389 nan 8.270 nan 0.000 0.420 32 V N 0.276 119.985 119.914 -0.341 0.000 2.332 32 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 32 V C 1.968 177.912 176.094 -0.251 0.000 1.055 32 V CA 2.085 64.236 62.300 -0.249 0.000 1.038 32 V CB -0.830 30.920 31.823 -0.121 0.000 0.651 32 V HN 0.385 nan 8.190 nan 0.000 0.450 33 Y N 1.396 121.458 120.300 -0.397 0.000 2.114 33 Y HA -0.249 4.301 4.550 -0.000 0.000 0.284 33 Y C 2.696 178.409 175.900 -0.310 0.000 1.143 33 Y CA 2.332 60.234 58.100 -0.329 0.000 1.135 33 Y CB -0.362 37.864 38.460 -0.389 0.000 0.980 33 Y HN 0.133 nan 8.280 nan 0.000 0.499 34 K N -0.057 119.928 120.400 -0.693 0.000 2.097 34 K HA -0.214 4.106 4.320 -0.000 0.000 0.206 34 K C 1.867 178.218 176.600 -0.416 0.000 1.049 34 K CA 1.986 57.926 56.287 -0.578 0.000 0.933 34 K CB -0.100 32.044 32.500 -0.593 0.000 0.717 34 K HN 0.569 nan 8.250 nan 0.000 0.442 35 Q N -0.160 119.415 119.800 -0.375 0.000 2.013 35 Q HA -0.067 4.273 4.340 -0.000 0.000 0.195 35 Q C 2.231 178.098 176.000 -0.222 0.000 0.974 35 Q CA 1.360 57.007 55.803 -0.260 0.000 0.826 35 Q CB -0.097 28.496 28.738 -0.242 0.000 0.895 35 Q HN 0.235 nan 8.270 nan 0.000 0.448 36 V N 0.024 119.803 119.914 -0.226 0.000 2.492 36 V HA -0.103 4.017 4.120 -0.000 0.000 0.241 36 V C 2.073 178.085 176.094 -0.138 0.000 1.041 36 V CA 1.111 63.312 62.300 -0.165 0.000 1.057 36 V CB -0.224 31.495 31.823 -0.173 0.000 0.711 36 V HN 0.527 nan 8.190 nan 0.000 0.468 37 C N 1.730 120.924 119.300 -0.177 0.000 2.446 37 C HA -0.050 4.410 4.460 -0.000 0.000 0.277 37 C C 3.256 178.155 174.990 -0.152 0.000 1.275 37 C CA 1.416 60.381 59.018 -0.089 0.000 1.727 37 C CB -1.367 26.409 27.740 0.060 0.000 2.010 37 C HN 0.795 nan 8.230 nan 0.000 0.486 38 S N 1.960 117.303 115.700 -0.594 0.000 2.419 38 S HA -0.166 4.304 4.470 -0.000 0.000 0.235 38 S C 1.634 176.155 174.600 -0.132 0.000 1.019 38 S CA 1.811 59.699 58.200 -0.520 0.000 0.982 38 S CB -0.766 62.003 63.200 -0.718 0.000 0.789 38 S HN 0.631 nan 8.310 nan 0.000 0.490 39 S N 0.629 116.262 115.700 -0.111 0.000 2.407 39 S HA -0.118 4.352 4.470 -0.000 0.000 0.235 39 S C 1.419 176.011 174.600 -0.015 0.000 1.036 39 S CA 1.421 59.584 58.200 -0.062 0.000 1.013 39 S CB -0.626 62.548 63.200 -0.045 0.000 0.820 39 S HN 0.803 nan 8.310 nan 0.000 0.476 40 C N 0.090 119.446 119.300 0.093 0.000 3.772 40 C HA 0.376 4.836 4.460 -0.000 0.000 0.293 40 C C 0.042 175.077 174.990 0.075 0.000 1.659 40 C CA -0.638 58.501 59.018 0.201 0.000 1.810 40 C CB -0.486 27.350 27.740 0.159 0.000 3.059 40 C HN 0.498 nan 8.230 nan 0.000 0.617 41 H N 1.418 120.617 119.070 0.214 0.000 2.609 41 H HA 0.389 4.945 4.556 -0.000 0.000 0.344 41 H C -0.326 175.170 175.328 0.279 0.000 1.040 41 H CA 0.308 56.496 56.048 0.235 0.000 1.216 41 H CB 2.241 32.145 29.762 0.236 0.000 1.529 41 H HN 0.329 nan 8.280 nan 0.000 0.519 42 S N 2.705 118.600 115.700 0.325 0.000 2.585 42 S HA 0.412 4.882 4.470 -0.000 0.000 0.277 42 S C 0.428 175.146 174.600 0.196 0.000 1.241 42 S CA -0.853 57.502 58.200 0.258 0.000 1.041 42 S CB 1.592 64.887 63.200 0.158 0.000 0.987 42 S HN 0.712 nan 8.310 nan 0.000 0.512 43 M N 2.513 122.201 119.600 0.146 0.000 3.287 43 M HA 0.178 4.658 4.480 -0.000 0.000 0.336 43 M C -0.580 175.726 176.300 0.010 0.000 1.573 43 M CA -0.412 54.858 55.300 -0.050 0.000 0.609 43 M CB 0.306 32.683 32.600 -0.371 0.000 1.421 43 M HN 0.882 nan 8.290 nan 0.000 0.476 44 D N -0.103 120.274 120.400 -0.038 0.000 2.390 44 D HA -0.151 4.489 4.640 -0.000 0.000 0.235 44 D C 0.380 176.579 176.300 -0.169 0.000 1.040 44 D CA 0.863 54.811 54.000 -0.088 0.000 0.923 44 D CB -0.528 40.137 40.800 -0.227 0.000 0.886 44 D HN 0.533 nan 8.370 nan 0.000 0.532 45 Y N -0.310 120.044 120.300 0.090 0.000 2.584 45 Y HA 0.315 4.865 4.550 -0.000 0.000 0.254 45 Y C 0.047 176.032 175.900 0.143 0.000 1.177 45 Y CA -0.624 57.531 58.100 0.093 0.000 1.216 45 Y CB 1.111 39.444 38.460 -0.211 0.000 1.172 45 Y HN -0.191 nan 8.280 nan 0.000 0.529 46 V N 0.457 120.526 119.914 0.259 0.000 2.588 46 V HA 0.779 4.899 4.120 -0.000 0.000 0.304 46 V C -0.074 176.041 176.094 0.034 0.000 1.042 46 V CA -1.074 61.241 62.300 0.025 0.000 0.877 46 V CB 1.355 33.100 31.823 -0.129 0.000 0.996 46 V HN 0.159 nan 8.190 nan 0.000 0.425 47 A N 2.731 125.483 122.820 -0.112 0.000 2.284 47 A HA 0.763 5.083 4.320 -0.000 0.000 0.317 47 A C 0.120 177.589 177.584 -0.192 0.000 1.120 47 A CA -0.334 51.409 52.037 -0.489 0.000 0.900 47 A CB 0.593 19.020 19.000 -0.955 0.000 1.319 47 A HN 0.753 nan 8.150 nan 0.000 0.494 48 Y N 0.043 120.220 120.300 -0.204 0.000 2.263 48 Y HA -0.155 4.395 4.550 -0.000 0.000 0.292 48 Y C 2.512 178.347 175.900 -0.107 0.000 1.130 48 Y CA 2.102 60.104 58.100 -0.163 0.000 1.179 48 Y CB -0.178 38.138 38.460 -0.239 0.000 0.998 48 Y HN 0.733 nan 8.280 nan 0.000 0.532 49 R N -0.706 119.769 120.500 -0.043 0.000 2.237 49 R HA -0.111 4.229 4.340 -0.000 0.000 0.219 49 R C 1.302 177.579 176.300 -0.039 0.000 1.080 49 R CA 1.533 57.592 56.100 -0.068 0.000 0.995 49 R CB -1.681 28.557 30.300 -0.104 0.000 0.875 49 R HN 0.441 nan 8.270 nan 0.000 0.462 50 H N 0.511 119.626 119.070 0.074 0.000 2.387 50 H HA 0.064 4.620 4.556 -0.000 0.000 0.299 50 H C 1.365 176.913 175.328 0.367 0.000 1.090 50 H CA 1.448 57.617 56.048 0.202 0.000 1.332 50 H CB 0.011 29.860 29.762 0.144 0.000 1.386 50 H HN 0.080 nan 8.280 nan 0.000 0.516 51 L N 0.131 121.528 121.223 0.289 0.000 2.551 51 L HA -0.070 4.270 4.340 -0.000 0.000 0.228 51 L C 1.550 178.404 176.870 -0.027 0.000 1.153 51 L CA -0.196 54.631 54.840 -0.022 0.000 0.851 51 L CB -0.203 41.663 42.059 -0.322 0.000 0.959 51 L HN 0.113 nan 8.230 nan 0.000 0.451 52 V N 0.643 120.594 119.914 0.062 0.000 2.273 52 V HA -0.174 3.946 4.120 -0.000 0.000 0.206 52 V C 2.561 178.695 176.094 0.067 0.000 0.970 52 V CA 1.941 64.278 62.300 0.062 0.000 1.050 52 V CB -1.303 30.549 31.823 0.048 0.000 0.672 52 V HN 0.443 nan 8.190 nan 0.000 0.471 53 G N -0.417 108.424 108.800 0.068 0.000 2.596 53 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.223 53 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.223 53 G C 1.438 176.361 174.900 0.038 0.000 1.120 53 G CA 1.719 46.850 45.100 0.050 0.000 0.752 53 G HN 0.312 nan 8.290 nan 0.000 0.596 54 V N 0.890 120.847 119.914 0.072 0.000 2.244 54 V HA -0.268 3.852 4.120 -0.000 0.000 0.235 54 V C 3.142 179.255 176.094 0.033 0.000 1.026 54 V CA 2.198 64.527 62.300 0.049 0.000 0.990 54 V CB -1.111 30.704 31.823 -0.013 0.000 0.640 54 V HN 0.746 nan 8.190 nan 0.000 0.463 55 C N -2.210 117.088 119.300 -0.004 0.000 2.823 55 C HA 0.226 4.686 4.460 -0.000 0.000 0.284 55 C C 1.744 176.879 174.990 0.242 0.000 1.358 55 C CA -0.550 58.543 59.018 0.125 0.000 1.697 55 C CB -1.027 26.790 27.740 0.128 0.000 2.137 55 C HN 0.456 nan 8.230 nan 0.000 0.564 56 Y N 2.436 122.688 120.300 -0.079 0.000 2.260 56 Y HA 0.403 4.953 4.550 -0.000 0.000 0.339 56 Y C 1.549 177.431 175.900 -0.029 0.000 1.317 56 Y CA 0.006 58.077 58.100 -0.049 0.000 1.514 56 Y CB 0.477 38.895 38.460 -0.071 0.000 1.382 56 Y HN 0.416 nan 8.280 nan 0.000 0.581 57 T N -2.936 111.684 114.554 0.110 0.000 2.912 57 T HA 0.161 4.511 4.350 -0.000 0.000 0.280 57 T C 0.818 175.561 174.700 0.072 0.000 0.989 57 T CA -0.672 61.463 62.100 0.058 0.000 0.995 57 T CB 1.667 70.545 68.868 0.017 0.000 1.077 57 T HN 0.803 nan 8.240 nan 0.000 0.531 58 E N 0.628 120.854 120.200 0.044 0.000 2.033 58 E HA -0.266 4.084 4.350 -0.000 0.000 0.199 58 E C 1.314 177.935 176.600 0.036 0.000 1.011 58 E CA 2.362 58.784 56.400 0.037 0.000 0.815 58 E CB -0.322 29.391 29.700 0.021 0.000 0.755 58 E HN 0.812 nan 8.360 nan 0.000 0.451 59 D N 0.350 120.766 120.400 0.027 0.000 2.104 59 D HA -0.182 4.458 4.640 -0.000 0.000 0.194 59 D C 1.788 178.111 176.300 0.039 0.000 0.994 59 D CA 1.328 55.341 54.000 0.021 0.000 0.830 59 D CB -0.356 40.451 40.800 0.011 0.000 0.959 59 D HN 0.339 nan 8.370 nan 0.000 0.452 60 E N 0.471 120.706 120.200 0.057 0.000 2.049 60 E HA -0.227 4.123 4.350 -0.000 0.000 0.198 60 E C 2.189 178.902 176.600 0.188 0.000 1.007 60 E CA 1.293 57.755 56.400 0.103 0.000 0.809 60 E CB -0.209 29.532 29.700 0.068 0.000 0.749 60 E HN 0.304 nan 8.360 nan 0.000 0.450 61 A N 1.295 124.229 122.820 0.190 0.000 1.933 61 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 61 A C 2.038 179.644 177.584 0.036 0.000 1.175 61 A CA 1.551 53.663 52.037 0.125 0.000 0.628 61 A CB -0.358 18.686 19.000 0.072 0.000 0.814 61 A HN 0.059 nan 8.150 nan 0.000 0.444 62 K N -0.401 120.005 120.400 0.011 0.000 2.057 62 K HA -0.031 4.289 4.320 -0.000 0.000 0.206 62 K C 2.189 178.747 176.600 -0.071 0.000 1.050 62 K CA 1.015 57.272 56.287 -0.051 0.000 0.935 62 K CB -0.300 32.181 32.500 -0.031 0.000 0.715 62 K HN 0.369 nan 8.250 nan 0.000 0.439 63 A N 1.448 124.259 122.820 -0.014 0.000 1.940 63 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 63 A C 2.077 179.651 177.584 -0.017 0.000 1.176 63 A CA 1.371 53.403 52.037 -0.008 0.000 0.631 63 A CB -0.554 18.460 19.000 0.025 0.000 0.814 63 A HN 0.300 nan 8.150 nan 0.000 0.446 64 L N -1.086 120.145 121.223 0.015 0.000 2.072 64 L HA -0.087 4.253 4.340 -0.000 0.000 0.205 64 L C 3.048 179.800 176.870 -0.198 0.000 1.079 64 L CA 0.941 55.803 54.840 0.037 0.000 0.752 64 L CB -0.730 41.459 42.059 0.217 0.000 0.906 64 L HN 0.375 nan 8.230 nan 0.000 0.436 65 A N 0.277 122.814 122.820 -0.471 0.000 1.858 65 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 65 A C 2.172 179.480 177.584 -0.459 0.000 1.190 65 A CA 1.733 53.200 52.037 -0.950 0.000 0.617 65 A CB -0.570 17.897 19.000 -0.887 0.000 0.827 65 A HN 0.421 nan 8.150 nan 0.000 0.443 66 E N -0.260 119.786 120.200 -0.257 0.000 2.055 66 E HA -0.281 4.069 4.350 -0.000 0.000 0.209 66 E C 1.747 178.278 176.600 -0.115 0.000 1.036 66 E CA 1.648 57.962 56.400 -0.144 0.000 0.849 66 E CB -0.317 29.332 29.700 -0.086 0.000 0.767 66 E HN 0.714 nan 8.360 nan 0.000 0.461 67 E N -0.068 120.078 120.200 -0.090 0.000 2.358 67 E HA -0.285 4.065 4.350 -0.000 0.000 0.250 67 E C 1.206 177.777 176.600 -0.048 0.000 0.987 67 E CA 2.141 58.509 56.400 -0.053 0.000 1.029 67 E CB -0.462 29.221 29.700 -0.030 0.000 0.979 67 E HN 0.059 nan 8.360 nan 0.000 0.533 68 V N 0.353 120.237 119.914 -0.050 0.000 3.653 68 V HA 0.110 4.230 4.120 -0.000 0.000 0.282 68 V C 0.412 176.485 176.094 -0.036 0.000 0.993 68 V CA -0.008 62.275 62.300 -0.030 0.000 0.986 68 V CB 0.616 32.435 31.823 -0.006 0.000 1.249 68 V HN 0.490 nan 8.190 nan 0.000 0.423 69 E N -0.267 119.924 120.200 -0.014 0.000 2.433 69 E HA 0.758 5.108 4.350 -0.000 0.000 0.273 69 E C -1.413 175.189 176.600 0.003 0.000 0.950 69 E CA -0.803 55.592 56.400 -0.009 0.000 0.796 69 E CB 2.360 32.063 29.700 0.004 0.000 1.330 69 E HN 0.587 nan 8.360 nan 0.000 0.455 70 V N -2.576 117.338 119.914 0.000 0.000 3.167 70 V HA 0.434 4.554 4.120 -0.000 0.000 0.310 70 V C -0.672 175.405 176.094 -0.029 0.000 1.207 70 V CA -1.192 61.107 62.300 -0.002 0.000 1.059 70 V CB 1.588 33.415 31.823 0.006 0.000 1.079 70 V HN 0.833 nan 8.190 nan 0.000 0.446 71 Q N 1.576 121.347 119.800 -0.048 0.000 2.490 71 Q HA 0.230 4.570 4.340 -0.000 0.000 0.226 71 Q C -0.500 175.395 176.000 -0.176 0.000 1.132 71 Q CA -0.354 55.389 55.803 -0.100 0.000 0.928 71 Q CB 0.280 28.974 28.738 -0.074 0.000 1.299 71 Q HN 0.883 nan 8.270 nan 0.000 0.528 72 D N 2.312 122.539 120.400 -0.288 0.000 2.377 72 D HA 0.214 4.854 4.640 -0.000 0.000 0.245 72 D C 0.351 176.285 176.300 -0.610 0.000 1.196 72 D CA 0.266 54.033 54.000 -0.389 0.000 0.962 72 D CB 0.820 41.407 40.800 -0.355 0.000 1.127 72 D HN 0.692 nan 8.370 nan 0.000 0.471 73 G N 0.750 109.289 108.800 -0.435 0.000 3.026 73 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.232 73 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.232 73 G C -2.284 172.401 174.900 -0.358 0.000 1.241 73 G CA -0.677 44.242 45.100 -0.302 0.000 0.858 73 G HN 0.394 nan 8.290 nan 0.000 0.592 74 P HA 0.036 nan 4.420 nan 0.000 0.267 74 P C 0.140 177.545 177.300 0.175 0.000 1.209 74 P CA -0.074 63.024 63.100 -0.003 0.000 0.763 74 P CB 0.454 32.161 31.700 0.013 0.000 0.816 75 N N 2.388 121.258 118.700 0.283 0.000 2.492 75 N HA -0.052 4.688 4.740 -0.000 0.000 0.262 75 N C 0.877 176.477 175.510 0.149 0.000 1.202 75 N CA -0.129 53.118 53.050 0.328 0.000 0.926 75 N CB 0.450 39.108 38.487 0.286 0.000 1.078 75 N HN 0.412 nan 8.380 nan 0.000 0.454 76 E N 0.871 121.133 120.200 0.102 0.000 2.474 76 E HA -0.279 4.070 4.350 -0.000 0.000 0.207 76 E C 0.147 176.773 176.600 0.044 0.000 1.087 76 E CA 0.857 57.292 56.400 0.059 0.000 0.894 76 E CB 0.145 29.866 29.700 0.036 0.000 0.827 76 E HN 0.521 nan 8.360 nan 0.000 0.575 77 D N -1.246 119.184 120.400 0.050 0.000 2.525 77 D HA 0.060 4.700 4.640 -0.000 0.000 0.261 77 D C 1.176 177.498 176.300 0.037 0.000 1.379 77 D CA 1.259 55.282 54.000 0.037 0.000 1.074 77 D CB 0.220 41.042 40.800 0.035 0.000 0.939 77 D HN 0.055 nan 8.370 nan 0.000 0.272 78 G N 0.337 109.160 108.800 0.039 0.000 5.068 78 G HA2 0.107 4.067 3.960 -0.000 0.000 0.218 78 G HA3 0.107 4.067 3.960 -0.000 0.000 0.218 78 G C -0.388 174.529 174.900 0.028 0.000 0.891 78 G CA -0.234 44.883 45.100 0.029 0.000 0.776 78 G HN 0.282 nan 8.290 nan 0.000 0.284 79 E N 0.494 120.720 120.200 0.043 0.000 2.227 79 E HA 0.706 5.056 4.350 -0.000 0.000 0.268 79 E C -0.442 176.191 176.600 0.055 0.000 0.907 79 E CA -0.818 55.606 56.400 0.041 0.000 0.786 79 E CB 1.363 31.092 29.700 0.049 0.000 1.191 79 E HN 0.007 nan 8.360 nan 0.000 0.411 80 M N 2.334 121.943 119.600 0.015 0.000 2.371 80 M HA 0.372 4.851 4.480 -0.000 0.000 0.301 80 M C -0.459 175.862 176.300 0.035 0.000 1.173 80 M CA -0.225 55.043 55.300 -0.054 0.000 1.020 80 M CB 0.600 33.121 32.600 -0.131 0.000 1.490 80 M HN 0.442 nan 8.290 nan 0.000 0.485 81 F N -1.131 118.820 119.950 0.001 0.000 2.679 81 F HA 0.924 5.451 4.527 -0.000 0.000 0.341 81 F C -1.040 174.760 175.800 -0.001 0.000 1.095 81 F CA -1.447 56.553 58.000 -0.001 0.000 1.004 81 F CB 1.065 40.063 39.000 -0.002 0.000 1.388 81 F HN 0.349 nan 8.300 nan 0.000 0.505 82 M N 1.424 121.217 119.600 0.322 0.000 2.508 82 M HA 0.616 5.095 4.480 -0.000 0.000 0.327 82 M C -0.649 175.807 176.300 0.260 0.000 1.160 82 M CA -0.175 55.235 55.300 0.183 0.000 0.980 82 M CB 2.156 34.813 32.600 0.095 0.000 1.693 82 M HN 0.668 nan 8.290 nan 0.000 0.452 83 R N 1.191 121.784 120.500 0.155 0.000 2.716 83 R HA 0.489 4.829 4.340 -0.000 0.000 0.271 83 R C -2.840 173.487 176.300 0.046 0.000 1.028 83 R CA -1.821 54.354 56.100 0.125 0.000 0.883 83 R CB 1.884 32.305 30.300 0.201 0.000 1.250 83 R HN 0.312 nan 8.270 nan 0.000 0.465 84 P HA 0.060 nan 4.420 nan 0.000 0.270 84 P C -0.047 177.224 177.300 -0.049 0.000 1.242 84 P CA 0.035 63.121 63.100 -0.024 0.000 0.768 84 P CB 0.390 32.074 31.700 -0.027 0.000 0.820 85 G N 3.664 112.410 108.800 -0.089 0.000 2.257 85 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.235 85 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.235 85 G C -0.010 174.796 174.900 -0.156 0.000 1.225 85 G CA -0.206 44.814 45.100 -0.133 0.000 0.878 85 G HN 0.344 nan 8.290 nan 0.000 0.505 86 K N 1.466 121.805 120.400 -0.102 0.000 2.399 86 K HA 0.427 4.747 4.320 -0.000 0.000 0.247 86 K C 1.417 177.956 176.600 -0.100 0.000 1.036 86 K CA -0.862 55.377 56.287 -0.081 0.000 0.977 86 K CB 0.797 33.282 32.500 -0.025 0.000 1.272 86 K HN 0.253 nan 8.250 nan 0.000 0.501 87 L N 1.041 122.230 121.223 -0.056 0.000 2.610 87 L HA -0.060 4.280 4.340 -0.000 0.000 0.232 87 L C 1.194 178.067 176.870 0.005 0.000 1.149 87 L CA 0.791 55.617 54.840 -0.024 0.000 0.872 87 L CB -0.160 41.887 42.059 -0.021 0.000 0.992 87 L HN 0.734 nan 8.230 nan 0.000 0.447 88 S N -2.463 113.248 115.700 0.017 0.000 2.539 88 S HA 0.066 4.536 4.470 -0.000 0.000 0.221 88 S C 0.138 174.814 174.600 0.126 0.000 0.987 88 S CA -0.655 57.571 58.200 0.043 0.000 0.929 88 S CB -0.196 63.032 63.200 0.048 0.000 0.832 88 S HN 0.345 nan 8.310 nan 0.000 0.492 89 D N 0.728 121.215 120.400 0.146 0.000 2.278 89 D HA 0.346 4.986 4.640 -0.000 0.000 0.245 89 D C -0.789 175.685 176.300 0.290 0.000 1.052 89 D CA -0.832 53.314 54.000 0.244 0.000 0.834 89 D CB 0.205 41.100 40.800 0.159 0.000 1.194 89 D HN 0.102 nan 8.370 nan 0.000 0.481 90 Y N 0.769 121.134 120.300 0.108 0.000 2.597 90 Y HA 0.152 4.702 4.550 -0.000 0.000 0.336 90 Y C 0.785 176.766 175.900 0.135 0.000 1.216 90 Y CA -0.395 57.774 58.100 0.116 0.000 1.463 90 Y CB 0.144 38.665 38.460 0.102 0.000 1.303 90 Y HN 0.267 nan 8.280 nan 0.000 0.576 91 F N 4.228 124.244 119.950 0.110 0.000 2.612 91 F HA 0.204 4.730 4.527 -0.000 0.000 0.389 91 F C -1.936 173.967 175.800 0.171 0.000 1.055 91 F CA -0.044 58.040 58.000 0.139 0.000 1.232 91 F CB -0.031 39.029 39.000 0.100 0.000 1.044 91 F HN 0.337 nan 8.300 nan 0.000 0.560 92 P HA -0.025 nan 4.420 nan 0.000 0.320 92 P C -1.608 175.789 177.300 0.162 0.000 1.483 92 P CA -0.800 62.422 63.100 0.204 0.000 1.236 92 P CB 0.408 32.252 31.700 0.239 0.000 2.417 93 K N 3.399 123.867 120.400 0.114 0.000 2.363 93 K HA 0.204 4.524 4.320 -0.000 0.000 0.289 93 K C -1.386 175.244 176.600 0.051 0.000 1.063 93 K CA -1.149 55.198 56.287 0.099 0.000 0.967 93 K CB 0.271 32.817 32.500 0.078 0.000 0.987 93 K HN 0.230 nan 8.250 nan 0.000 0.473 94 P HA -0.078 nan 4.420 nan 0.000 0.225 94 P C -0.818 176.261 177.300 -0.369 0.000 1.156 94 P CA 0.911 63.890 63.100 -0.202 0.000 0.787 94 P CB 0.266 31.786 31.700 -0.300 0.000 0.802 95 Y N -0.889 119.415 120.300 0.006 0.000 2.361 95 Y HA 0.288 4.838 4.550 -0.000 0.000 0.337 95 Y C -1.336 174.565 175.900 0.001 0.000 0.965 95 Y CA -2.465 55.634 58.100 -0.001 0.000 1.091 95 Y CB 0.911 39.365 38.460 -0.009 0.000 1.182 95 Y HN -0.182 nan 8.280 nan 0.000 0.450 96 P HA -0.153 nan 4.420 nan 0.000 0.199 96 P C -0.335 177.008 177.300 0.072 0.000 1.118 96 P CA 1.236 64.382 63.100 0.076 0.000 0.913 96 P CB 0.168 31.899 31.700 0.053 0.000 0.738 97 N N -0.786 117.950 118.700 0.060 0.000 2.418 97 N HA 0.159 4.899 4.740 -0.000 0.000 0.283 97 N C -2.101 173.428 175.510 0.032 0.000 1.267 97 N CA -1.509 51.563 53.050 0.038 0.000 0.975 97 N CB -1.243 37.260 38.487 0.025 0.000 1.167 97 N HN -0.053 nan 8.380 nan 0.000 0.581 98 P HA 0.008 nan 4.420 nan 0.000 0.220 98 P C 0.366 177.642 177.300 -0.040 0.000 1.152 98 P CA 1.114 64.199 63.100 -0.025 0.000 0.812 98 P CB 0.112 31.802 31.700 -0.017 0.000 0.792 99 E N -0.128 120.065 120.200 -0.012 0.000 2.409 99 E HA -0.051 4.299 4.350 -0.000 0.000 0.198 99 E C 1.974 178.576 176.600 0.003 0.000 1.024 99 E CA 0.975 57.370 56.400 -0.009 0.000 0.861 99 E CB -0.801 28.902 29.700 0.005 0.000 0.788 99 E HN 0.194 nan 8.360 nan 0.000 0.521 100 A N 0.800 123.639 122.820 0.033 0.000 2.014 100 A HA 0.055 4.375 4.320 -0.000 0.000 0.218 100 A C 2.281 179.929 177.584 0.108 0.000 1.163 100 A CA 1.290 53.400 52.037 0.122 0.000 0.652 100 A CB -0.408 18.720 19.000 0.213 0.000 0.808 100 A HN 0.300 nan 8.150 nan 0.000 0.449 101 A N 0.157 122.850 122.820 -0.211 0.000 1.872 101 A HA -0.105 4.215 4.320 -0.000 0.000 0.214 101 A C 2.226 179.662 177.584 -0.247 0.000 1.187 101 A CA 1.176 52.828 52.037 -0.642 0.000 0.614 101 A CB -0.415 18.155 19.000 -0.716 0.000 0.826 101 A HN 0.426 nan 8.150 nan 0.000 0.442 102 R N 0.007 120.431 120.500 -0.127 0.000 2.080 102 R HA -0.156 4.184 4.340 -0.000 0.000 0.236 102 R C 2.472 178.766 176.300 -0.011 0.000 1.137 102 R CA 1.507 57.574 56.100 -0.054 0.000 0.943 102 R CB -1.274 29.007 30.300 -0.030 0.000 0.846 102 R HN 0.511 nan 8.270 nan 0.000 0.431 103 A N 1.869 124.698 122.820 0.015 0.000 1.842 103 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 103 A C 1.549 179.171 177.584 0.064 0.000 1.206 103 A CA 1.803 53.865 52.037 0.042 0.000 0.630 103 A CB -0.716 18.318 19.000 0.057 0.000 0.839 103 A HN 0.398 nan 8.150 nan 0.000 0.447 104 A N -0.380 122.514 122.820 0.123 0.000 3.056 104 A HA 0.525 4.845 4.320 -0.000 0.000 0.274 104 A C 0.172 177.852 177.584 0.161 0.000 1.661 104 A CA -0.186 51.945 52.037 0.158 0.000 1.363 104 A CB -0.655 18.477 19.000 0.219 0.000 1.139 104 A HN 0.469 nan 8.150 nan 0.000 0.598 105 N N 1.420 120.166 118.700 0.076 0.000 3.872 105 N HA -0.126 4.614 4.740 -0.000 0.000 0.107 105 N C 0.260 175.783 175.510 0.023 0.000 0.867 105 N CA 0.705 53.783 53.050 0.047 0.000 3.018 105 N CB -0.820 37.672 38.487 0.008 0.000 1.338 105 N HN 0.788 nan 8.380 nan 0.000 0.798 106 N N -0.529 118.186 118.700 0.025 0.000 2.886 106 N HA -0.301 4.439 4.740 -0.000 0.000 0.229 106 N C 0.898 176.411 175.510 0.004 0.000 0.847 106 N CA 2.961 56.018 53.050 0.010 0.000 1.132 106 N CB -1.239 37.250 38.487 0.004 0.000 1.018 106 N HN 0.706 nan 8.380 nan 0.000 0.624 107 G N -2.356 106.445 108.800 0.001 0.000 2.370 107 G HA2 0.391 4.351 3.960 -0.000 0.000 0.174 107 G HA3 0.391 4.351 3.960 -0.000 0.000 0.174 107 G C 0.010 174.907 174.900 -0.005 0.000 1.002 107 G CA 0.282 45.381 45.100 -0.002 0.000 0.730 107 G HN 1.224 nan 8.290 nan 0.000 0.497 108 A N -0.121 122.694 122.820 -0.010 0.000 2.294 108 A HA 0.898 5.218 4.320 -0.000 0.000 0.330 108 A C -0.508 177.046 177.584 -0.050 0.000 1.133 108 A CA -0.644 51.389 52.037 -0.007 0.000 0.836 108 A CB 1.556 20.566 19.000 0.016 0.000 1.190 108 A HN 1.328 nan 8.150 nan 0.000 0.492 109 L N 2.927 124.127 121.223 -0.038 0.000 2.301 109 L HA 0.477 4.817 4.340 -0.000 0.000 0.278 109 L C -2.228 174.608 176.870 -0.058 0.000 1.022 109 L CA -1.692 53.095 54.840 -0.089 0.000 0.854 109 L CB 1.224 43.249 42.059 -0.057 0.000 1.226 109 L HN 0.439 nan 8.230 nan 0.000 0.429 110 P HA 0.219 nan 4.420 nan 0.000 0.264 110 P C -2.552 174.740 177.300 -0.012 0.000 1.229 110 P CA -0.901 62.139 63.100 -0.099 0.000 0.780 110 P CB -0.101 31.333 31.700 -0.444 0.000 0.808 111 P HA 0.064 nan 4.420 nan 0.000 0.269 111 P C 0.359 177.817 177.300 0.264 0.000 1.209 111 P CA 0.032 63.237 63.100 0.175 0.000 0.776 111 P CB 0.482 32.288 31.700 0.176 0.000 0.876 112 D N 0.992 121.498 120.400 0.177 0.000 2.474 112 D HA -0.073 4.567 4.640 -0.000 0.000 0.232 112 D C 0.333 176.724 176.300 0.151 0.000 1.177 112 D CA 0.409 54.510 54.000 0.168 0.000 0.876 112 D CB 0.626 41.489 40.800 0.105 0.000 1.208 112 D HN 0.131 nan 8.370 nan 0.000 0.464 113 L N 2.538 123.822 121.223 0.102 0.000 2.910 113 L HA 0.076 4.416 4.340 -0.000 0.000 0.252 113 L C 1.975 178.768 176.870 -0.128 0.000 1.195 113 L CA 0.243 55.081 54.840 -0.004 0.000 1.003 113 L CB 0.043 42.098 42.059 -0.008 0.000 1.328 113 L HN 0.248 nan 8.230 nan 0.000 0.540 114 S N -1.161 114.455 115.700 -0.140 0.000 2.345 114 S HA -0.090 4.380 4.470 -0.000 0.000 0.220 114 S C 1.502 175.846 174.600 -0.427 0.000 1.031 114 S CA 1.531 59.542 58.200 -0.316 0.000 0.996 114 S CB -0.056 62.994 63.200 -0.250 0.000 0.882 114 S HN 0.428 nan 8.310 nan 0.000 0.445 115 Y N -0.633 119.627 120.300 -0.067 0.000 2.344 115 Y HA 0.189 4.739 4.550 -0.000 0.000 0.261 115 Y C 1.859 177.696 175.900 -0.105 0.000 1.080 115 Y CA -0.196 57.835 58.100 -0.116 0.000 1.151 115 Y CB -0.178 38.217 38.460 -0.109 0.000 1.059 115 Y HN -0.077 nan 8.280 nan 0.000 0.490 116 I N -0.738 119.900 120.570 0.113 0.000 4.092 116 I HA -0.426 3.744 4.170 -0.000 0.000 0.112 116 I C 1.469 177.593 176.117 0.013 0.000 0.496 116 I CA 1.497 62.826 61.300 0.048 0.000 1.178 116 I CB -1.405 36.619 38.000 0.041 0.000 1.042 116 I HN 0.147 nan 8.210 nan 0.000 0.195 117 V N 0.293 120.201 119.914 -0.010 0.000 2.871 117 V HA -0.109 4.011 4.120 -0.000 0.000 0.256 117 V C 2.215 178.267 176.094 -0.069 0.000 1.082 117 V CA 2.126 64.400 62.300 -0.042 0.000 1.105 117 V CB -0.639 31.131 31.823 -0.088 0.000 0.713 117 V HN 0.382 nan 8.190 nan 0.000 0.473 118 R N -0.144 120.311 120.500 -0.074 0.000 2.308 118 R HA 0.342 4.682 4.340 -0.000 0.000 0.202 118 R C 1.796 177.993 176.300 -0.171 0.000 0.898 118 R CA 0.783 56.799 56.100 -0.140 0.000 1.046 118 R CB 0.269 30.450 30.300 -0.198 0.000 1.026 118 R HN 0.463 nan 8.270 nan 0.000 0.512 119 A N 0.888 123.639 122.820 -0.115 0.000 2.308 119 A HA 0.180 4.500 4.320 -0.000 0.000 0.217 119 A C 0.373 177.849 177.584 -0.180 0.000 1.216 119 A CA 0.166 52.128 52.037 -0.126 0.000 0.864 119 A CB 0.326 19.306 19.000 -0.032 0.000 0.902 119 A HN -0.076 nan 8.150 nan 0.000 0.499 120 R N -0.080 120.299 120.500 -0.202 0.000 2.686 120 R HA 0.410 4.750 4.340 -0.000 0.000 0.283 120 R C -1.149 174.986 176.300 -0.275 0.000 0.978 120 R CA -0.671 55.260 56.100 -0.281 0.000 0.897 120 R CB 0.594 30.725 30.300 -0.281 0.000 1.192 120 R HN 0.454 nan 8.270 nan 0.000 0.457 121 H N -0.179 118.766 119.070 -0.208 0.000 2.830 121 H HA 0.119 4.674 4.556 -0.000 0.000 0.382 121 H C 1.584 176.889 175.328 -0.038 0.000 1.423 121 H CA 1.934 57.913 56.048 -0.114 0.000 1.464 121 H CB 0.384 30.084 29.762 -0.104 0.000 1.495 121 H HN 0.883 nan 8.280 nan 0.000 0.617 122 G N -0.430 108.466 108.800 0.160 0.000 2.448 122 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.257 122 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.257 122 G C 1.219 176.201 174.900 0.136 0.000 0.997 122 G CA 1.349 46.549 45.100 0.167 0.000 0.635 122 G HN 1.435 nan 8.290 nan 0.000 0.556 123 G N 0.667 109.518 108.800 0.084 0.000 2.602 123 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.310 123 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.310 123 G C 1.201 176.141 174.900 0.066 0.000 1.183 123 G CA 1.897 47.014 45.100 0.028 0.000 0.979 123 G HN 1.612 nan 8.290 nan 0.000 0.545 124 E N 0.741 120.892 120.200 -0.080 0.000 2.153 124 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 124 E C 1.708 178.441 176.600 0.222 0.000 0.988 124 E CA 1.751 58.051 56.400 -0.167 0.000 0.811 124 E CB -0.344 28.838 29.700 -0.864 0.000 0.746 124 E HN 0.551 nan 8.360 nan 0.000 0.466 125 D N 0.589 121.215 120.400 0.377 0.000 2.117 125 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 125 D C 1.762 178.314 176.300 0.419 0.000 0.987 125 D CA 1.043 55.414 54.000 0.618 0.000 0.829 125 D CB -0.510 40.599 40.800 0.515 0.000 0.961 125 D HN 0.300 nan 8.370 nan 0.000 0.460 126 Y N 1.312 121.721 120.300 0.182 0.000 2.200 126 Y HA -0.183 4.367 4.550 -0.000 0.000 0.290 126 Y C 2.162 178.104 175.900 0.070 0.000 1.137 126 Y CA 1.060 59.211 58.100 0.084 0.000 1.163 126 Y CB -0.232 38.280 38.460 0.086 0.000 0.988 126 Y HN -0.209 nan 8.280 nan 0.000 0.518 127 V N -0.070 119.955 119.914 0.185 0.000 2.295 127 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 127 V C 2.164 178.273 176.094 0.025 0.000 1.049 127 V CA 2.107 64.452 62.300 0.074 0.000 1.024 127 V CB -1.064 30.835 31.823 0.127 0.000 0.648 127 V HN 0.485 nan 8.190 nan 0.000 0.447 128 F N 1.107 121.087 119.950 0.050 0.000 2.095 128 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 128 F C 2.644 178.354 175.800 -0.150 0.000 1.104 128 F CA 2.090 60.087 58.000 -0.006 0.000 1.232 128 F CB -0.165 38.848 39.000 0.022 0.000 0.987 128 F HN 0.061 nan 8.300 nan 0.000 0.475 129 S N 0.479 116.191 115.700 0.021 0.000 2.382 129 S HA -0.137 4.333 4.470 -0.000 0.000 0.228 129 S C 2.109 176.406 174.600 -0.506 0.000 1.027 129 S CA 0.949 58.910 58.200 -0.398 0.000 0.991 129 S CB -0.457 62.105 63.200 -1.064 0.000 0.823 129 S HN 0.324 nan 8.310 nan 0.000 0.469 130 L N 1.047 121.976 121.223 -0.490 0.000 2.093 130 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 130 L C 1.903 178.637 176.870 -0.228 0.000 1.085 130 L CA 1.167 55.777 54.840 -0.383 0.000 0.755 130 L CB -0.588 41.238 42.059 -0.389 0.000 0.904 130 L HN 0.342 nan 8.230 nan 0.000 0.435 131 L N -0.897 120.220 121.223 -0.177 0.000 1.868 131 L HA -0.198 4.142 4.340 -0.000 0.000 0.222 131 L C 2.619 179.462 176.870 -0.045 0.000 1.108 131 L CA 1.796 56.580 54.840 -0.094 0.000 0.822 131 L CB -1.301 40.627 42.059 -0.220 0.000 0.891 131 L HN 0.316 nan 8.230 nan 0.000 0.441 132 T N -1.050 113.358 114.554 -0.242 0.000 2.602 132 T HA -0.218 4.132 4.350 -0.000 0.000 0.264 132 T C 1.100 175.839 174.700 0.065 0.000 1.085 132 T CA 1.049 63.067 62.100 -0.137 0.000 1.164 132 T CB -1.654 67.045 68.868 -0.282 0.000 0.860 132 T HN 0.461 nan 8.240 nan 0.000 0.442 133 G N 1.068 109.909 108.800 0.068 0.000 2.367 133 G HA2 0.462 4.422 3.960 -0.000 0.000 0.280 133 G HA3 0.462 4.422 3.960 -0.000 0.000 0.280 133 G C -1.170 173.766 174.900 0.060 0.000 1.175 133 G CA -0.474 44.716 45.100 0.150 0.000 1.001 133 G HN 0.565 nan 8.290 nan 0.000 0.437 134 Y N 0.373 120.743 120.300 0.116 0.000 2.477 134 Y HA 0.529 5.079 4.550 -0.000 0.000 0.347 134 Y C 0.181 176.176 175.900 0.158 0.000 0.981 134 Y CA -0.587 57.586 58.100 0.122 0.000 1.033 134 Y CB 2.402 40.902 38.460 0.067 0.000 1.245 134 Y HN 0.584 nan 8.280 nan 0.000 0.455 135 C N 1.454 121.003 119.300 0.415 0.000 2.971 135 C HA 0.460 4.920 4.460 -0.000 0.000 0.310 135 C C -1.052 174.093 174.990 0.260 0.000 1.285 135 C CA -1.207 58.009 59.018 0.331 0.000 1.593 135 C CB 1.687 29.610 27.740 0.306 0.000 2.076 135 C HN 0.780 nan 8.230 nan 0.000 0.472 136 E N 1.903 122.143 120.200 0.067 0.000 2.299 136 E HA 0.260 4.610 4.350 -0.000 0.000 0.272 136 E C -2.532 173.876 176.600 -0.321 0.000 1.043 136 E CA -1.022 55.350 56.400 -0.048 0.000 0.895 136 E CB -0.191 29.484 29.700 -0.043 0.000 1.011 136 E HN 0.296 nan 8.360 nan 0.000 0.432 137 P HA 0.049 nan 4.420 nan 0.000 0.264 137 P C -2.258 174.766 177.300 -0.459 0.000 1.229 137 P CA -0.811 61.873 63.100 -0.692 0.000 0.780 137 P CB -0.053 31.509 31.700 -0.230 0.000 0.808 138 P HA 0.053 nan 4.420 nan 0.000 0.280 138 P C -0.296 176.915 177.300 -0.149 0.000 1.278 138 P CA -0.175 62.771 63.100 -0.257 0.000 0.787 138 P CB -0.008 31.563 31.700 -0.216 0.000 1.163 139 T N -2.635 111.865 114.554 -0.090 0.000 2.737 139 T HA 0.474 4.824 4.350 -0.000 0.000 0.296 139 T C 1.007 175.687 174.700 -0.034 0.000 0.922 139 T CA 0.092 62.159 62.100 -0.055 0.000 1.079 139 T CB 0.057 68.901 68.868 -0.040 0.000 0.892 139 T HN 0.852 nan 8.240 nan 0.000 0.514 140 G N 2.065 110.850 108.800 -0.025 0.000 2.201 140 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.212 140 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.212 140 G C -0.053 174.847 174.900 0.001 0.000 0.994 140 G CA -0.308 44.787 45.100 -0.009 0.000 0.644 140 G HN 0.931 nan 8.290 nan 0.000 0.508 141 V N 1.739 121.648 119.914 -0.008 0.000 2.498 141 V HA 0.619 4.739 4.120 -0.000 0.000 0.279 141 V C 0.397 176.502 176.094 0.017 0.000 1.048 141 V CA 0.109 62.420 62.300 0.019 0.000 0.967 141 V CB 1.684 33.512 31.823 0.009 0.000 0.988 141 V HN 0.313 nan 8.190 nan 0.000 0.473 142 S N 5.426 121.149 115.700 0.038 0.000 2.516 142 S HA 0.428 4.898 4.470 -0.000 0.000 0.268 142 S C 0.966 175.591 174.600 0.041 0.000 1.251 142 S CA -0.574 57.643 58.200 0.028 0.000 1.153 142 S CB 0.747 63.958 63.200 0.019 0.000 1.009 142 S HN 0.606 nan 8.310 nan 0.000 0.479 143 L N 2.144 123.395 121.223 0.047 0.000 1.978 143 L HA -0.203 4.137 4.340 -0.000 0.000 0.235 143 L C 1.173 178.050 176.870 0.011 0.000 1.094 143 L CA 1.667 56.538 54.840 0.051 0.000 0.814 143 L CB -0.385 41.692 42.059 0.029 0.000 0.911 143 L HN 0.874 nan 8.230 nan 0.000 0.442 144 R N 0.310 120.799 120.500 -0.019 0.000 1.210 144 R HA -0.156 4.184 4.340 -0.000 0.000 0.422 144 R C -0.674 175.574 176.300 -0.087 0.000 1.319 144 R CA 0.064 56.141 56.100 -0.039 0.000 0.951 144 R CB -1.390 28.898 30.300 -0.020 0.000 3.017 144 R HN 0.273 nan 8.270 nan 0.000 0.506 145 E N 2.391 122.526 120.200 -0.108 0.000 2.070 145 E HA 0.452 4.802 4.350 -0.000 0.000 0.282 145 E C 0.983 177.476 176.600 -0.178 0.000 1.104 145 E CA 1.292 57.577 56.400 -0.191 0.000 0.876 145 E CB 0.990 30.578 29.700 -0.186 0.000 1.055 145 E HN 0.681 nan 8.360 nan 0.000 0.401 146 G N 3.668 112.320 108.800 -0.247 0.000 4.227 146 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.200 146 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.200 146 G C -0.448 174.319 174.900 -0.222 0.000 0.920 146 G CA -0.558 44.432 45.100 -0.183 0.000 0.953 146 G HN 0.356 nan 8.290 nan 0.000 0.323 147 L N 2.296 123.419 121.223 -0.166 0.000 2.290 147 L HA 0.613 4.953 4.340 -0.000 0.000 0.284 147 L C -0.061 176.732 176.870 -0.129 0.000 1.078 147 L CA -0.878 53.911 54.840 -0.085 0.000 0.815 147 L CB 0.648 42.701 42.059 -0.010 0.000 1.162 147 L HN 0.201 nan 8.230 nan 0.000 0.435 148 Y N 1.665 121.987 120.300 0.038 0.000 2.518 148 Y HA 0.409 4.959 4.550 -0.000 0.000 0.332 148 Y C -0.122 175.875 175.900 0.161 0.000 1.276 148 Y CA -0.337 57.824 58.100 0.101 0.000 1.418 148 Y CB 1.080 39.600 38.460 0.100 0.000 1.527 148 Y HN 0.348 nan 8.280 nan 0.000 0.549 149 F N 1.267 121.386 119.950 0.282 0.000 2.422 149 F HA 0.463 4.990 4.527 -0.000 0.000 0.333 149 F C -0.703 175.216 175.800 0.199 0.000 1.095 149 F CA -0.756 57.356 58.000 0.186 0.000 1.038 149 F CB 0.818 39.902 39.000 0.139 0.000 1.156 149 F HN 0.509 nan 8.300 nan 0.000 0.483 150 N N 6.072 124.329 118.700 -0.738 0.000 2.542 150 N HA 0.387 5.127 4.740 -0.000 0.000 0.288 150 N C -2.970 172.130 175.510 -0.683 0.000 1.115 150 N CA -1.660 51.054 53.050 -0.559 0.000 0.924 150 N CB 2.109 40.392 38.487 -0.340 0.000 1.526 150 N HN 0.185 nan 8.380 nan 0.000 0.515 151 P HA 0.207 nan 4.420 nan 0.000 0.272 151 P C -0.606 176.572 177.300 -0.204 0.000 1.230 151 P CA 0.505 63.385 63.100 -0.367 0.000 0.788 151 P CB 0.467 31.977 31.700 -0.317 0.000 0.949 152 Y N -1.920 118.333 120.300 -0.077 0.000 2.741 152 Y HA -0.291 4.259 4.550 -0.000 0.000 0.475 152 Y C 0.795 176.749 175.900 0.090 0.000 1.233 152 Y CA 0.813 58.909 58.100 -0.007 0.000 2.638 152 Y CB -2.478 35.923 38.460 -0.099 0.000 1.081 152 Y HN 0.274 nan 8.280 nan 0.000 0.573 153 F N 6.062 126.058 119.950 0.077 0.000 2.602 153 F HA 0.277 4.804 4.527 -0.000 0.000 0.385 153 F C -2.016 173.818 175.800 0.057 0.000 1.063 153 F CA -1.727 56.339 58.000 0.111 0.000 1.233 153 F CB 0.422 39.430 39.000 0.013 0.000 1.067 153 F HN -0.218 nan 8.300 nan 0.000 0.564 154 P HA 0.188 nan 4.420 nan 0.000 0.267 154 P C 0.414 177.728 177.300 0.024 0.000 1.209 154 P CA 1.260 64.281 63.100 -0.132 0.000 0.763 154 P CB 0.743 32.299 31.700 -0.239 0.000 0.816 155 G N 3.059 111.895 108.800 0.061 0.000 2.258 155 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.233 155 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.233 155 G C 0.722 175.689 174.900 0.111 0.000 1.006 155 G CA 0.475 45.636 45.100 0.102 0.000 0.620 155 G HN 0.453 nan 8.290 nan 0.000 0.511 156 Q N -2.058 117.812 119.800 0.116 0.000 2.301 156 Q HA -0.171 4.169 4.340 -0.000 0.000 0.163 156 Q C 0.937 176.906 176.000 -0.051 0.000 0.576 156 Q CA 2.269 58.017 55.803 -0.091 0.000 1.368 156 Q CB -2.012 26.574 28.738 -0.254 0.000 1.325 156 Q HN 2.257 nan 8.270 nan 0.000 0.946 157 A N 0.482 123.365 122.820 0.105 0.000 2.279 157 A HA 0.632 4.952 4.320 -0.000 0.000 0.306 157 A C -0.043 177.516 177.584 -0.042 0.000 1.300 157 A CA -0.340 51.739 52.037 0.071 0.000 0.925 157 A CB 0.287 19.349 19.000 0.102 0.000 1.152 157 A HN 0.360 nan 8.150 nan 0.000 0.544 158 I N 1.520 121.987 120.570 -0.172 0.000 3.619 158 I HA 0.674 4.844 4.170 -0.000 0.000 0.284 158 I C 1.240 177.292 176.117 -0.107 0.000 1.240 158 I CA -0.159 60.873 61.300 -0.447 0.000 1.016 158 I CB 2.240 39.932 38.000 -0.513 0.000 1.374 158 I HN 0.613 nan 8.210 nan 0.000 0.553 159 G N 0.206 108.970 108.800 -0.059 0.000 3.531 159 G HA2 0.030 3.990 3.960 -0.000 0.000 0.212 159 G HA3 0.030 3.990 3.960 -0.000 0.000 0.212 159 G C 0.688 175.686 174.900 0.164 0.000 1.146 159 G CA -0.027 45.121 45.100 0.081 0.000 0.916 159 G HN 0.486 nan 8.290 nan 0.000 0.637 160 M N 1.082 120.742 119.600 0.101 0.000 2.226 160 M HA 0.468 4.948 4.480 -0.000 0.000 0.261 160 M C 1.052 177.347 176.300 -0.008 0.000 1.095 160 M CA 2.381 57.730 55.300 0.082 0.000 1.100 160 M CB 0.092 32.733 32.600 0.069 0.000 1.240 160 M HN 0.760 nan 8.290 nan 0.000 0.444 161 A N -1.505 121.160 122.820 -0.259 0.000 2.495 161 A HA 0.187 4.507 4.320 -0.000 0.000 0.582 161 A C -2.770 174.495 177.584 -0.532 0.000 0.519 161 A CA -0.763 50.815 52.037 -0.764 0.000 0.325 161 A CB -1.439 17.265 19.000 -0.494 0.000 3.211 161 A HN 0.362 nan 8.150 nan 0.000 0.535 162 P HA 0.455 nan 4.420 nan 0.000 0.207 162 P C -2.615 174.614 177.300 -0.118 0.000 1.873 162 P CA -1.236 61.548 63.100 -0.527 0.000 1.100 162 P CB 0.098 31.298 31.700 -0.834 0.000 1.831 163 P HA 0.184 nan 4.420 nan 0.000 0.231 163 P C 0.050 177.243 177.300 -0.178 0.000 1.756 163 P CA 0.444 63.557 63.100 0.022 0.000 0.990 163 P CB -0.455 31.262 31.700 0.029 0.000 1.973 164 I N -1.767 118.666 120.570 -0.228 0.000 4.967 164 I HA 0.041 4.211 4.170 -0.000 0.000 0.361 164 I C 0.148 176.087 176.117 -0.296 0.000 1.230 164 I CA -0.424 60.719 61.300 -0.262 0.000 1.420 164 I CB -0.411 37.510 38.000 -0.132 0.000 1.716 164 I HN -0.034 nan 8.210 nan 0.000 0.578 165 Y N 2.951 123.194 120.300 -0.095 0.000 2.695 165 Y HA -0.252 4.298 4.550 -0.000 0.000 0.366 165 Y C 1.349 177.220 175.900 -0.048 0.000 1.216 165 Y CA 0.525 58.577 58.100 -0.080 0.000 1.857 165 Y CB -1.990 36.415 38.460 -0.092 0.000 1.731 165 Y HN 0.438 nan 8.280 nan 0.000 0.354 166 N N -0.402 118.276 118.700 -0.037 0.000 2.866 166 N HA -0.369 4.371 4.740 -0.000 0.000 0.228 166 N C -0.088 175.367 175.510 -0.092 0.000 0.811 166 N CA 2.250 55.278 53.050 -0.037 0.000 1.212 166 N CB -0.395 38.105 38.487 0.021 0.000 0.982 166 N HN 0.892 nan 8.380 nan 0.000 0.623 167 E N -2.497 117.579 120.200 -0.206 0.000 2.402 167 E HA 0.517 4.867 4.350 -0.000 0.000 0.270 167 E C -1.255 175.133 176.600 -0.353 0.000 1.131 167 E CA -0.147 56.129 56.400 -0.207 0.000 0.884 167 E CB 2.063 31.729 29.700 -0.056 0.000 1.564 167 E HN -0.016 nan 8.360 nan 0.000 0.456 168 V N 1.883 121.686 119.914 -0.185 0.000 5.636 168 V HA -0.104 4.016 4.120 -0.000 0.000 0.262 168 V C -0.610 175.394 176.094 -0.150 0.000 1.017 168 V CA -0.189 62.031 62.300 -0.134 0.000 1.587 168 V CB -0.242 31.511 31.823 -0.117 0.000 0.239 168 V HN 0.498 nan 8.190 nan 0.000 0.437 169 L N 2.626 123.785 121.223 -0.107 0.000 2.444 169 L HA 0.438 4.778 4.340 -0.000 0.000 0.251 169 L C 1.014 177.782 176.870 -0.169 0.000 1.247 169 L CA 1.404 56.184 54.840 -0.100 0.000 0.825 169 L CB 0.769 42.828 42.059 -0.001 0.000 1.129 169 L HN 0.874 nan 8.230 nan 0.000 0.527 170 E N -0.616 119.441 120.200 -0.239 0.000 1.793 170 E HA 0.452 4.802 4.350 -0.000 0.000 0.166 170 E C -1.556 174.907 176.600 -0.229 0.000 1.568 170 E CA -0.552 55.645 56.400 -0.338 0.000 0.994 170 E CB 1.854 31.192 29.700 -0.603 0.000 1.898 170 E HN 0.266 nan 8.360 nan 0.000 0.595 171 F N 0.067 120.012 119.950 -0.008 0.000 2.513 171 F HA 0.063 4.590 4.527 -0.000 0.000 0.294 171 F C -0.257 175.542 175.800 -0.000 0.000 0.955 171 F CA -0.519 57.480 58.000 -0.002 0.000 0.849 171 F CB -0.605 38.393 39.000 -0.003 0.000 1.964 171 F HN 0.376 nan 8.300 nan 0.000 0.517 172 D N 1.433 122.048 120.400 0.357 0.000 2.799 172 D HA 0.012 4.652 4.640 -0.000 0.000 0.267 172 D C 1.318 177.686 176.300 0.114 0.000 1.468 172 D CA 1.240 55.336 54.000 0.160 0.000 1.077 172 D CB -0.121 40.753 40.800 0.124 0.000 1.065 172 D HN 0.655 nan 8.370 nan 0.000 0.359 173 D N 0.034 120.483 120.400 0.082 0.000 2.378 173 D HA 0.150 4.790 4.640 -0.000 0.000 0.227 173 D C 1.010 177.293 176.300 -0.028 0.000 1.012 173 D CA 0.627 54.634 54.000 0.012 0.000 0.905 173 D CB -0.454 40.338 40.800 -0.014 0.000 0.895 173 D HN 0.386 nan 8.370 nan 0.000 0.532 174 G N -0.085 108.710 108.800 -0.007 0.000 2.368 174 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.290 174 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.290 174 G C 0.079 174.840 174.900 -0.231 0.000 1.098 174 G CA 0.080 45.151 45.100 -0.048 0.000 1.073 174 G HN 0.364 nan 8.290 nan 0.000 0.511 175 T N 1.646 115.832 114.554 -0.614 0.000 2.851 175 T HA 0.424 4.774 4.350 -0.000 0.000 0.298 175 T C -1.683 172.769 174.700 -0.413 0.000 0.977 175 T CA -0.417 61.329 62.100 -0.591 0.000 1.126 175 T CB 0.941 69.313 68.868 -0.827 0.000 0.916 175 T HN 0.176 nan 8.240 nan 0.000 0.529 176 P HA 0.196 nan 4.420 nan 0.000 0.257 176 P C -0.999 176.261 177.300 -0.066 0.000 1.269 176 P CA -0.174 62.872 63.100 -0.090 0.000 1.122 176 P CB -0.109 31.554 31.700 -0.061 0.000 1.285 177 A N 3.464 126.282 122.820 -0.004 0.000 2.666 177 A HA 0.412 4.732 4.320 -0.000 0.000 0.312 177 A C 1.030 178.644 177.584 0.049 0.000 1.471 177 A CA -0.162 51.919 52.037 0.074 0.000 1.134 177 A CB -0.495 18.676 19.000 0.286 0.000 1.129 177 A HN 0.462 nan 8.150 nan 0.000 0.539 178 T N 0.451 115.019 114.554 0.022 0.000 2.865 178 T HA 0.300 4.650 4.350 -0.000 0.000 0.302 178 T C 1.568 176.265 174.700 -0.005 0.000 1.078 178 T CA 0.033 62.138 62.100 0.009 0.000 0.942 178 T CB 0.239 69.112 68.868 0.009 0.000 1.387 178 T HN 0.640 nan 8.240 nan 0.000 0.557 179 M N -0.064 119.523 119.600 -0.021 0.000 2.319 179 M HA 0.026 4.506 4.480 -0.000 0.000 0.265 179 M C 2.003 178.257 176.300 -0.076 0.000 1.068 179 M CA 1.668 56.934 55.300 -0.056 0.000 1.118 179 M CB -1.257 31.312 32.600 -0.052 0.000 1.395 179 M HN 0.560 nan 8.290 nan 0.000 0.435 180 S N 0.868 116.549 115.700 -0.032 0.000 2.336 180 S HA -0.130 4.340 4.470 -0.000 0.000 0.214 180 S C 1.953 176.580 174.600 0.046 0.000 1.032 180 S CA 1.371 59.572 58.200 0.001 0.000 1.001 180 S CB -0.199 63.039 63.200 0.063 0.000 0.953 180 S HN 0.617 nan 8.310 nan 0.000 0.430 181 Q N 0.245 120.078 119.800 0.055 0.000 2.135 181 Q HA -0.094 4.246 4.340 -0.000 0.000 0.204 181 Q C 2.243 178.306 176.000 0.105 0.000 0.981 181 Q CA 1.238 57.087 55.803 0.077 0.000 0.856 181 Q CB -0.707 28.052 28.738 0.036 0.000 0.902 181 Q HN 0.452 nan 8.270 nan 0.000 0.425 182 V N 0.613 120.570 119.914 0.072 0.000 2.626 182 V HA -0.183 3.937 4.120 -0.000 0.000 0.252 182 V C 2.049 178.162 176.094 0.032 0.000 1.067 182 V CA 1.552 63.894 62.300 0.070 0.000 1.081 182 V CB -0.390 31.441 31.823 0.014 0.000 0.686 182 V HN 0.351 nan 8.190 nan 0.000 0.468 183 A N -0.419 122.383 122.820 -0.029 0.000 1.874 183 A HA -0.139 4.181 4.320 -0.000 0.000 0.214 183 A C 2.318 179.986 177.584 0.140 0.000 1.189 183 A CA 1.620 53.594 52.037 -0.104 0.000 0.615 183 A CB -0.535 18.162 19.000 -0.506 0.000 0.830 183 A HN 0.486 nan 8.150 nan 0.000 0.443 184 K N -0.078 120.523 120.400 0.335 0.000 2.032 184 K HA -0.252 4.068 4.320 -0.000 0.000 0.209 184 K C 1.232 178.100 176.600 0.445 0.000 1.048 184 K CA 2.035 58.658 56.287 0.561 0.000 0.927 184 K CB -0.390 32.326 32.500 0.359 0.000 0.712 184 K HN 0.368 nan 8.250 nan 0.000 0.441 185 D N 0.677 121.251 120.400 0.290 0.000 2.097 185 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 185 D C 2.091 178.537 176.300 0.243 0.000 0.989 185 D CA 1.481 55.632 54.000 0.250 0.000 0.827 185 D CB -0.405 40.527 40.800 0.220 0.000 0.966 185 D HN 0.145 nan 8.370 nan 0.000 0.456 186 V N 0.959 120.995 119.914 0.203 0.000 2.287 186 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 186 V C 2.785 179.016 176.094 0.227 0.000 1.053 186 V CA 1.537 63.961 62.300 0.206 0.000 1.027 186 V CB -1.110 30.793 31.823 0.132 0.000 0.646 186 V HN 0.257 nan 8.190 nan 0.000 0.447 187 C N 0.126 119.554 119.300 0.212 0.000 2.429 187 C HA -0.149 4.311 4.460 -0.000 0.000 0.277 187 C C 3.060 178.055 174.990 0.008 0.000 1.262 187 C CA 1.610 60.695 59.018 0.112 0.000 1.733 187 C CB -1.424 26.430 27.740 0.189 0.000 2.010 187 C HN 0.637 nan 8.230 nan 0.000 0.483 188 T N 0.982 115.618 114.554 0.137 0.000 2.746 188 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 188 T C 1.484 176.158 174.700 -0.042 0.000 1.039 188 T CA 1.771 63.888 62.100 0.028 0.000 1.142 188 T CB -0.431 68.554 68.868 0.196 0.000 0.866 188 T HN 0.588 nan 8.240 nan 0.000 0.444 189 F N 1.509 121.438 119.950 -0.034 0.000 2.186 189 F HA 0.001 4.528 4.527 -0.000 0.000 0.299 189 F C 1.746 177.552 175.800 0.009 0.000 1.090 189 F CA 0.694 58.688 58.000 -0.010 0.000 1.307 189 F CB -0.442 38.575 39.000 0.028 0.000 1.019 189 F HN -0.023 nan 8.300 nan 0.000 0.489 190 L N 0.847 122.000 121.223 -0.118 0.000 2.079 190 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 190 L C 2.596 179.288 176.870 -0.298 0.000 1.081 190 L CA 1.734 56.421 54.840 -0.255 0.000 0.752 190 L CB -1.423 40.588 42.059 -0.080 0.000 0.896 190 L HN 0.156 nan 8.230 nan 0.000 0.433 191 R N -1.258 119.073 120.500 -0.282 0.000 2.096 191 R HA -0.273 4.067 4.340 -0.000 0.000 0.240 191 R C 2.257 178.376 176.300 -0.303 0.000 1.139 191 R CA 1.973 57.876 56.100 -0.329 0.000 0.952 191 R CB -0.960 29.001 30.300 -0.565 0.000 0.854 191 R HN 0.454 nan 8.270 nan 0.000 0.436 192 W N 0.199 121.197 121.300 -0.503 0.000 2.402 192 W HA -0.007 4.653 4.660 -0.000 0.000 0.286 192 W C 1.826 178.069 176.519 -0.459 0.000 1.221 192 W CA 1.762 58.839 57.345 -0.446 0.000 1.257 192 W CB -0.280 28.924 29.460 -0.427 0.000 1.120 192 W HN 0.226 nan 8.180 nan 0.000 0.551 193 A N 0.089 122.561 122.820 -0.580 0.000 2.016 193 A HA 0.144 4.464 4.320 -0.000 0.000 0.217 193 A C 1.989 179.255 177.584 -0.529 0.000 1.162 193 A CA 1.667 53.267 52.037 -0.728 0.000 0.662 193 A CB -1.099 17.447 19.000 -0.757 0.000 0.812 193 A HN 0.303 nan 8.150 nan 0.000 0.450 194 A N -0.638 121.980 122.820 -0.336 0.000 1.861 194 A HA 0.092 4.412 4.320 -0.000 0.000 0.212 194 A C 1.259 178.798 177.584 -0.075 0.000 1.199 194 A CA 1.177 53.182 52.037 -0.053 0.000 0.613 194 A CB -0.082 18.908 19.000 -0.016 0.000 0.846 194 A HN 0.441 nan 8.150 nan 0.000 0.446 195 E N -0.382 119.694 120.200 -0.207 0.000 3.037 195 E HA 0.281 4.631 4.350 -0.000 0.000 0.220 195 E C -2.230 174.212 176.600 -0.264 0.000 1.142 195 E CA -1.983 54.313 56.400 -0.174 0.000 0.888 195 E CB 1.116 30.772 29.700 -0.074 0.000 1.329 195 E HN 0.171 nan 8.360 nan 0.000 0.409 196 P HA -0.227 nan 4.420 nan 0.000 0.215 196 P C 1.114 178.327 177.300 -0.146 0.000 1.153 196 P CA 1.014 63.740 63.100 -0.623 0.000 0.853 196 P CB 0.162 31.446 31.700 -0.693 0.000 0.788 197 E N -0.484 119.671 120.200 -0.075 0.000 2.463 197 E HA -0.280 4.070 4.350 -0.000 0.000 0.201 197 E C 1.735 178.403 176.600 0.114 0.000 1.045 197 E CA 0.836 57.260 56.400 0.040 0.000 0.872 197 E CB -1.348 28.361 29.700 0.014 0.000 0.797 197 E HN 0.426 nan 8.360 nan 0.000 0.538 198 H N 2.374 121.450 119.070 0.010 0.000 2.278 198 H HA -0.223 4.333 4.556 -0.000 0.000 0.287 198 H C 0.860 176.246 175.328 0.096 0.000 1.107 198 H CA 2.804 58.875 56.048 0.038 0.000 1.192 198 H CB 0.057 29.829 29.762 0.017 0.000 1.346 198 H HN 0.216 nan 8.280 nan 0.000 0.478 199 D N -0.464 120.102 120.400 0.276 0.000 2.088 199 D HA -0.154 4.486 4.640 -0.000 0.000 0.191 199 D C 2.390 178.773 176.300 0.139 0.000 0.992 199 D CA 1.363 55.499 54.000 0.227 0.000 0.831 199 D CB -1.105 39.893 40.800 0.330 0.000 0.973 199 D HN 0.571 nan 8.370 nan 0.000 0.447 200 H N 0.491 119.597 119.070 0.060 0.000 2.390 200 H HA -0.088 4.468 4.556 -0.000 0.000 0.298 200 H C 2.318 177.642 175.328 -0.008 0.000 1.106 200 H CA 1.337 57.403 56.048 0.029 0.000 1.297 200 H CB 0.245 30.030 29.762 0.039 0.000 1.375 200 H HN -0.005 nan 8.280 nan 0.000 0.509 201 R N 0.904 121.419 120.500 0.025 0.000 2.097 201 R HA -0.163 4.177 4.340 -0.000 0.000 0.236 201 R C 2.234 178.471 176.300 -0.106 0.000 1.135 201 R CA 2.120 58.183 56.100 -0.061 0.000 0.934 201 R CB -0.024 30.229 30.300 -0.078 0.000 0.846 201 R HN 0.291 nan 8.270 nan 0.000 0.431 202 K N -0.380 119.945 120.400 -0.124 0.000 2.362 202 K HA -0.139 4.181 4.320 -0.000 0.000 0.200 202 K C 2.127 178.682 176.600 -0.076 0.000 1.046 202 K CA 0.830 57.050 56.287 -0.111 0.000 0.952 202 K CB -0.045 32.369 32.500 -0.142 0.000 0.753 202 K HN 0.162 nan 8.250 nan 0.000 0.466 203 R N 0.753 121.203 120.500 -0.083 0.000 2.080 203 R HA 0.051 4.391 4.340 -0.000 0.000 0.222 203 R C 2.143 178.368 176.300 -0.125 0.000 1.107 203 R CA 0.885 56.935 56.100 -0.083 0.000 0.980 203 R CB 0.045 30.299 30.300 -0.076 0.000 0.879 203 R HN 0.108 nan 8.270 nan 0.000 0.439 204 M N -0.304 119.178 119.600 -0.196 0.000 2.117 204 M HA -0.071 4.409 4.480 -0.000 0.000 0.262 204 M C 2.286 178.525 176.300 -0.101 0.000 1.065 204 M CA 1.790 56.988 55.300 -0.170 0.000 1.114 204 M CB -0.490 31.992 32.600 -0.196 0.000 1.361 204 M HN 0.391 nan 8.290 nan 0.000 0.408 205 G N 0.816 109.562 108.800 -0.090 0.000 2.440 205 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 205 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 205 G C 1.439 176.309 174.900 -0.049 0.000 1.154 205 G CA 0.888 45.950 45.100 -0.064 0.000 0.767 205 G HN 0.377 nan 8.290 nan 0.000 0.552 206 L N 0.533 121.728 121.223 -0.047 0.000 2.017 206 L HA 0.049 4.389 4.340 -0.000 0.000 0.208 206 L C 2.702 179.553 176.870 -0.031 0.000 1.073 206 L CA 2.114 56.935 54.840 -0.032 0.000 0.745 206 L CB -0.459 41.586 42.059 -0.025 0.000 0.894 206 L HN 0.151 nan 8.230 nan 0.000 0.432 207 K N -1.048 119.327 120.400 -0.040 0.000 2.097 207 K HA -0.168 4.152 4.320 -0.000 0.000 0.205 207 K C 2.130 178.711 176.600 -0.032 0.000 1.050 207 K CA 1.572 57.838 56.287 -0.035 0.000 0.938 207 K CB -0.376 32.098 32.500 -0.044 0.000 0.718 207 K HN 0.359 nan 8.250 nan 0.000 0.442 208 M N 1.238 120.815 119.600 -0.038 0.000 2.117 208 M HA -0.135 4.345 4.480 -0.000 0.000 0.262 208 M C 1.900 178.185 176.300 -0.025 0.000 1.065 208 M CA 1.609 56.890 55.300 -0.032 0.000 1.114 208 M CB -0.300 32.278 32.600 -0.037 0.000 1.361 208 M HN 0.166 nan 8.290 nan 0.000 0.408 209 L N -0.198 121.009 121.223 -0.026 0.000 2.093 209 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 209 L C 2.396 179.255 176.870 -0.018 0.000 1.085 209 L CA 0.827 55.654 54.840 -0.021 0.000 0.755 209 L CB -0.558 41.489 42.059 -0.020 0.000 0.904 209 L HN 0.296 nan 8.230 nan 0.000 0.435 210 L N -1.259 119.953 121.223 -0.018 0.000 2.056 210 L HA -0.199 4.141 4.340 -0.000 0.000 0.207 210 L C 2.674 179.535 176.870 -0.013 0.000 1.078 210 L CA 1.041 55.872 54.840 -0.015 0.000 0.749 210 L CB -0.322 41.729 42.059 -0.013 0.000 0.901 210 L HN 0.274 nan 8.230 nan 0.000 0.433 211 M N -1.639 117.953 119.600 -0.014 0.000 2.156 211 M HA -0.174 4.306 4.480 -0.000 0.000 0.264 211 M C 2.348 178.643 176.300 -0.009 0.000 1.067 211 M CA 1.644 56.937 55.300 -0.011 0.000 1.131 211 M CB -0.593 32.000 32.600 -0.012 0.000 1.368 211 M HN 0.266 nan 8.290 nan 0.000 0.416 212 M N 0.488 120.081 119.600 -0.011 0.000 2.117 212 M HA -0.030 4.450 4.480 -0.000 0.000 0.262 212 M C 1.995 178.289 176.300 -0.010 0.000 1.065 212 M CA 1.550 56.844 55.300 -0.009 0.000 1.114 212 M CB -1.069 31.524 32.600 -0.012 0.000 1.361 212 M HN 0.293 nan 8.290 nan 0.000 0.408 213 G N -0.938 107.854 108.800 -0.014 0.000 2.535 213 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.218 213 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.218 213 G C 1.431 176.322 174.900 -0.017 0.000 1.122 213 G CA 0.983 46.072 45.100 -0.018 0.000 0.769 213 G HN 0.488 nan 8.290 nan 0.000 0.549 214 L N -1.050 120.166 121.223 -0.011 0.000 2.467 214 L HA 0.438 4.778 4.340 -0.000 0.000 0.213 214 L C 2.484 179.353 176.870 -0.001 0.000 1.053 214 L CA 0.244 55.080 54.840 -0.008 0.000 0.847 214 L CB 0.069 42.124 42.059 -0.007 0.000 1.075 214 L HN 0.092 nan 8.230 nan 0.000 0.479 215 L N -0.629 120.595 121.223 0.002 0.000 2.044 215 L HA -0.187 4.153 4.340 -0.000 0.000 0.205 215 L C 2.410 179.293 176.870 0.022 0.000 1.075 215 L CA 1.179 56.025 54.840 0.011 0.000 0.747 215 L CB -0.507 41.557 42.059 0.009 0.000 0.903 215 L HN 0.261 nan 8.230 nan 0.000 0.435 216 L N -0.183 121.050 121.223 0.017 0.000 1.997 216 L HA -0.233 4.107 4.340 -0.000 0.000 0.216 216 L C -0.074 176.822 176.870 0.043 0.000 1.074 216 L CA 1.998 56.856 54.840 0.030 0.000 0.763 216 L CB -1.579 40.486 42.059 0.009 0.000 0.890 216 L HN 0.232 nan 8.230 nan 0.000 0.434 217 P HA -0.178 nan 4.420 nan 0.000 0.215 217 P C 1.923 179.259 177.300 0.061 0.000 1.157 217 P CA 1.384 64.477 63.100 -0.013 0.000 0.868 217 P CB 0.027 31.704 31.700 -0.039 0.000 0.788 218 L N -1.071 120.178 121.223 0.044 0.000 2.042 218 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 218 L C 2.348 179.261 176.870 0.072 0.000 1.076 218 L CA 1.421 56.290 54.840 0.048 0.000 0.749 218 L CB -1.117 40.957 42.059 0.024 0.000 0.893 218 L HN -0.132 nan 8.230 nan 0.000 0.432 219 V N -1.429 118.532 119.914 0.079 0.000 2.515 219 V HA -0.306 3.814 4.120 -0.000 0.000 0.250 219 V C 2.121 178.283 176.094 0.113 0.000 1.058 219 V CA 1.533 63.880 62.300 0.078 0.000 1.064 219 V CB -0.663 31.196 31.823 0.060 0.000 0.675 219 V HN 0.365 nan 8.190 nan 0.000 0.461 220 Y N 1.304 121.608 120.300 0.005 0.000 2.133 220 Y HA -0.196 4.354 4.550 -0.000 0.000 0.287 220 Y C 2.491 178.407 175.900 0.026 0.000 1.134 220 Y CA 1.783 59.885 58.100 0.003 0.000 1.133 220 Y CB -0.387 38.069 38.460 -0.008 0.000 0.987 220 Y HN 0.165 nan 8.280 nan 0.000 0.502 221 A N 0.029 123.013 122.820 0.273 0.000 2.024 221 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 221 A C 2.240 179.901 177.584 0.128 0.000 1.164 221 A CA 1.840 53.986 52.037 0.182 0.000 0.643 221 A CB -0.726 18.348 19.000 0.123 0.000 0.806 221 A HN 0.602 nan 8.150 nan 0.000 0.451 222 M N -0.996 118.662 119.600 0.096 0.000 2.099 222 M HA -0.119 4.360 4.480 -0.000 0.000 0.262 222 M C 2.381 178.771 176.300 0.151 0.000 1.067 222 M CA 1.716 57.067 55.300 0.085 0.000 1.124 222 M CB -0.330 32.305 32.600 0.058 0.000 1.353 222 M HN 0.415 nan 8.290 nan 0.000 0.410 223 K N 0.648 121.105 120.400 0.095 0.000 2.025 223 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 223 K C 1.967 178.655 176.600 0.145 0.000 1.049 223 K CA 1.553 57.900 56.287 0.099 0.000 0.933 223 K CB -0.108 32.346 32.500 -0.077 0.000 0.714 223 K HN 0.108 nan 8.250 nan 0.000 0.438 224 R N -0.328 120.190 120.500 0.030 0.000 2.115 224 R HA -0.136 4.203 4.340 -0.000 0.000 0.230 224 R C 2.361 178.769 176.300 0.180 0.000 1.111 224 R CA 1.685 57.831 56.100 0.076 0.000 0.976 224 R CB -0.473 29.854 30.300 0.045 0.000 0.870 224 R HN 0.462 nan 8.270 nan 0.000 0.445 225 H N 0.543 119.668 119.070 0.091 0.000 2.290 225 H HA -0.078 4.478 4.556 -0.000 0.000 0.298 225 H C 1.362 176.735 175.328 0.075 0.000 1.087 225 H CA 2.054 58.147 56.048 0.075 0.000 1.291 225 H CB 0.200 29.997 29.762 0.058 0.000 1.369 225 H HN 0.015 nan 8.280 nan 0.000 0.492 226 K N -0.775 119.682 120.400 0.095 0.000 2.217 226 K HA -0.126 4.194 4.320 -0.000 0.000 0.202 226 K C 1.542 178.080 176.600 -0.104 0.000 1.051 226 K CA 1.026 57.282 56.287 -0.051 0.000 0.952 226 K CB -0.089 32.441 32.500 0.050 0.000 0.736 226 K HN 0.432 nan 8.250 nan 0.000 0.453 227 W N 1.279 122.533 121.300 -0.075 0.000 3.047 227 W HA -0.037 4.623 4.660 -0.000 0.000 0.250 227 W C 2.356 178.833 176.519 -0.071 0.000 1.314 227 W CA 0.785 58.089 57.345 -0.069 0.000 1.540 227 W CB -0.060 29.358 29.460 -0.069 0.000 1.127 227 W HN 0.081 nan 8.180 nan 0.000 0.679 228 S N -0.712 115.029 115.700 0.067 0.000 2.423 228 S HA -0.161 4.309 4.470 -0.000 0.000 0.231 228 S C 1.738 176.323 174.600 -0.025 0.000 1.014 228 S CA 1.468 59.683 58.200 0.025 0.000 0.965 228 S CB -0.782 62.416 63.200 -0.004 0.000 0.785 228 S HN 0.032 nan 8.310 nan 0.000 0.495 229 V N 1.792 121.653 119.914 -0.089 0.000 2.490 229 V HA -0.104 4.016 4.120 -0.000 0.000 0.250 229 V C 2.469 178.517 176.094 -0.077 0.000 1.061 229 V CA 1.790 64.031 62.300 -0.098 0.000 1.064 229 V CB -0.776 30.962 31.823 -0.142 0.000 0.670 229 V HN 0.508 nan 8.190 nan 0.000 0.461 230 L N -1.107 120.067 121.223 -0.081 0.000 2.168 230 L HA 0.023 4.363 4.340 -0.000 0.000 0.203 230 L C 2.646 179.539 176.870 0.039 0.000 1.078 230 L CA 0.803 55.617 54.840 -0.043 0.000 0.780 230 L CB -0.579 41.415 42.059 -0.108 0.000 0.939 230 L HN 0.163 nan 8.230 nan 0.000 0.451 231 K N 0.243 120.698 120.400 0.092 0.000 2.057 231 K HA -0.074 4.246 4.320 -0.000 0.000 0.207 231 K C 1.235 177.863 176.600 0.048 0.000 1.049 231 K CA 0.866 57.208 56.287 0.091 0.000 0.931 231 K CB -0.403 32.159 32.500 0.104 0.000 0.714 231 K HN 0.220 nan 8.250 nan 0.000 0.440 232 S N 1.114 116.833 115.700 0.031 0.000 2.438 232 S HA 0.425 4.895 4.470 -0.000 0.000 0.293 232 S C -0.405 174.199 174.600 0.005 0.000 1.141 232 S CA -0.663 57.548 58.200 0.017 0.000 1.080 232 S CB 0.734 63.942 63.200 0.012 0.000 0.978 232 S HN 0.328 nan 8.310 nan 0.000 0.479 233 R N 2.760 123.263 120.500 0.005 0.000 2.858 233 R HA 0.285 4.625 4.340 -0.000 0.000 0.252 233 R C -2.249 174.052 176.300 0.002 0.000 1.063 233 R CA -0.585 55.513 56.100 -0.003 0.000 0.955 233 R CB 0.755 31.051 30.300 -0.007 0.000 1.259 233 R HN 0.639 nan 8.270 nan 0.000 0.477 234 K N 2.782 123.183 120.400 0.001 0.000 2.375 234 K HA 0.615 4.935 4.320 -0.000 0.000 0.249 234 K C -1.065 175.540 176.600 0.008 0.000 0.942 234 K CA -0.527 55.764 56.287 0.006 0.000 0.806 234 K CB 2.058 34.562 32.500 0.008 0.000 1.227 234 K HN 0.393 nan 8.250 nan 0.000 0.430 235 L N 1.464 122.695 121.223 0.013 0.000 2.354 235 L HA 0.893 5.232 4.340 -0.000 0.000 0.269 235 L C -0.773 176.119 176.870 0.036 0.000 1.005 235 L CA -1.011 53.841 54.840 0.020 0.000 0.819 235 L CB 2.129 44.195 42.059 0.010 0.000 1.311 235 L HN 0.722 nan 8.230 nan 0.000 0.423 236 A N 1.333 124.187 122.820 0.056 0.000 2.549 236 A HA 0.676 4.996 4.320 -0.000 0.000 0.297 236 A C -2.189 175.487 177.584 0.154 0.000 1.061 236 A CA -0.397 51.690 52.037 0.083 0.000 0.690 236 A CB 1.616 20.649 19.000 0.054 0.000 1.287 236 A HN 0.529 nan 8.150 nan 0.000 0.402 237 Y N 2.039 122.338 120.300 -0.003 0.000 2.338 237 Y HA 0.562 5.112 4.550 -0.000 0.000 0.328 237 Y C -0.165 175.733 175.900 -0.003 0.000 0.965 237 Y CA -1.354 56.744 58.100 -0.003 0.000 1.208 237 Y CB 1.211 39.670 38.460 -0.002 0.000 1.132 237 Y HN 0.616 nan 8.280 nan 0.000 0.469 238 R N 7.342 127.772 120.500 -0.118 0.000 2.860 238 R HA 0.302 4.642 4.340 -0.000 0.000 0.282 238 R C -2.485 173.631 176.300 -0.306 0.000 1.408 238 R CA -1.487 54.486 56.100 -0.213 0.000 1.636 238 R CB 0.421 30.674 30.300 -0.079 0.000 1.187 238 R HN 0.541 nan 8.270 nan 0.000 0.611 239 P HA 0.253 nan 4.420 nan 0.000 0.274 239 P C -2.491 174.684 177.300 -0.208 0.000 1.237 239 P CA -1.230 61.630 63.100 -0.400 0.000 0.793 239 P CB 0.122 31.494 31.700 -0.547 0.000 0.977 240 P HA 0.088 nan 4.420 nan 0.000 0.271 240 P C -0.528 176.728 177.300 -0.074 0.000 1.220 240 P CA -0.278 62.777 63.100 -0.076 0.000 0.768 240 P CB 0.430 32.102 31.700 -0.046 0.000 0.848 241 K N 0.000 120.362 120.400 -0.063 0.000 2.780 241 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 241 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 241 K CB 0.000 32.477 32.500 -0.039 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543