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 2a3w_1_O DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLcFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHIcVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.291 175.328 -0.061 0.000 0.993 1 H CA 0.000 56.005 56.048 -0.072 0.000 1.023 1 H CB 0.000 29.740 29.762 -0.037 0.000 1.292 2 T N 1.340 115.943 114.554 0.081 0.000 2.876 2 T HA 0.089 4.439 4.350 -0.000 0.000 0.289 2 T C -0.474 174.209 174.700 -0.028 0.000 1.014 2 T CA -0.758 61.369 62.100 0.045 0.000 0.986 2 T CB 2.259 71.204 68.868 0.129 0.000 1.021 2 T HN 0.462 nan 8.240 nan 0.000 0.458 3 D N 2.294 122.664 120.400 -0.050 0.000 2.336 3 D HA 0.170 4.810 4.640 -0.000 0.000 0.249 3 D C 0.033 176.222 176.300 -0.185 0.000 1.213 3 D CA -0.538 53.408 54.000 -0.090 0.000 0.870 3 D CB 0.698 41.478 40.800 -0.033 0.000 1.076 3 D HN 0.150 nan 8.370 nan 0.000 0.483 4 L N 2.767 123.759 121.223 -0.387 0.000 2.741 4 L HA 0.172 4.512 4.340 -0.000 0.000 0.237 4 L C 0.553 177.301 176.870 -0.204 0.000 1.178 4 L CA -0.009 54.473 54.840 -0.597 0.000 0.973 4 L CB -0.787 40.324 42.059 -1.581 0.000 1.255 4 L HN 0.233 nan 8.230 nan 0.000 0.498 5 S N 0.589 116.286 115.700 -0.005 0.000 2.593 5 S HA 0.248 4.718 4.470 -0.000 0.000 0.300 5 S C 1.417 176.078 174.600 0.102 0.000 1.267 5 S CA 0.751 59.037 58.200 0.143 0.000 1.065 5 S CB -0.038 63.217 63.200 0.091 0.000 0.807 5 S HN 0.708 nan 8.310 nan 0.000 0.499 6 G N 2.668 111.542 108.800 0.123 0.000 2.203 6 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.263 6 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.263 6 G C -0.152 174.766 174.900 0.029 0.000 1.012 6 G CA 0.731 45.854 45.100 0.038 0.000 0.749 6 G HN 0.617 nan 8.290 nan 0.000 0.512 7 K N -1.370 119.100 120.400 0.118 0.000 2.444 7 K HA 0.787 5.107 4.320 -0.000 0.000 0.252 7 K C -0.085 176.640 176.600 0.208 0.000 0.993 7 K CA -0.520 55.814 56.287 0.078 0.000 0.847 7 K CB 3.031 35.508 32.500 -0.038 0.000 1.340 7 K HN 0.600 nan 8.250 nan 0.000 0.446 8 V N -1.750 118.239 119.914 0.126 0.000 3.040 8 V HA 0.599 4.719 4.120 -0.000 0.000 0.312 8 V C -1.014 175.135 176.094 0.092 0.000 1.115 8 V CA -1.097 61.338 62.300 0.224 0.000 0.998 8 V CB 1.197 33.205 31.823 0.308 0.000 1.042 8 V HN 0.479 nan 8.190 nan 0.000 0.433 9 F N 1.714 121.818 119.950 0.257 0.000 2.438 9 F HA 0.594 5.121 4.527 -0.000 0.000 0.356 9 F C 0.435 176.211 175.800 -0.040 0.000 1.099 9 F CA -0.669 57.301 58.000 -0.050 0.000 1.185 9 F CB 1.333 40.259 39.000 -0.123 0.000 1.115 9 F HN 0.325 nan 8.300 nan 0.000 0.526 10 V N 5.391 125.307 119.914 0.002 0.000 2.347 10 V HA 0.259 4.379 4.120 -0.000 0.000 0.280 10 V C -0.473 175.446 176.094 -0.292 0.000 1.021 10 V CA -0.787 61.504 62.300 -0.014 0.000 0.847 10 V CB 0.683 32.499 31.823 -0.012 0.000 0.990 10 V HN 0.404 nan 8.190 nan 0.000 0.444 11 F N 6.546 126.512 119.950 0.026 0.000 2.309 11 F HA 0.402 4.929 4.527 -0.000 0.000 0.366 11 F C -1.651 174.049 175.800 -0.166 0.000 1.104 11 F CA -2.319 55.636 58.000 -0.074 0.000 1.179 11 F CB 1.016 40.036 39.000 0.034 0.000 1.437 11 F HN 0.394 nan 8.300 nan 0.000 0.528 12 P HA 0.015 nan 4.420 nan 0.000 0.245 12 P C -0.518 176.775 177.300 -0.011 0.000 1.206 12 P CA 0.487 63.511 63.100 -0.128 0.000 0.781 12 P CB 0.297 31.827 31.700 -0.282 0.000 0.994 13 R N -1.818 118.706 120.500 0.040 0.000 2.739 13 R HA 0.488 4.828 4.340 -0.000 0.000 0.271 13 R C -0.895 175.428 176.300 0.038 0.000 1.010 13 R CA -0.979 55.163 56.100 0.069 0.000 0.897 13 R CB 0.939 31.341 30.300 0.170 0.000 1.236 13 R HN -0.257 nan 8.270 nan 0.000 0.466 14 E N 1.516 121.720 120.200 0.008 0.000 2.316 14 E HA 0.286 4.636 4.350 -0.000 0.000 0.275 14 E C -0.969 175.652 176.600 0.036 0.000 1.029 14 E CA -0.030 56.368 56.400 -0.002 0.000 0.871 14 E CB 0.761 30.450 29.700 -0.018 0.000 1.022 14 E HN 0.681 nan 8.360 nan 0.000 0.418 15 S N 1.875 117.599 115.700 0.040 0.000 2.643 15 S HA 0.197 4.667 4.470 -0.000 0.000 0.270 15 S C -0.485 174.151 174.600 0.059 0.000 1.166 15 S CA -0.805 57.432 58.200 0.062 0.000 0.815 15 S CB 1.503 64.761 63.200 0.096 0.000 1.139 15 S HN 0.322 nan 8.310 nan 0.000 0.472 16 V N 0.784 120.750 119.914 0.087 0.000 3.376 16 V HA 0.319 4.438 4.120 -0.000 0.000 0.313 16 V C 0.931 177.144 176.094 0.199 0.000 1.393 16 V CA 1.280 63.655 62.300 0.125 0.000 1.125 16 V CB -0.243 31.653 31.823 0.123 0.000 1.037 16 V HN 1.053 nan 8.190 nan 0.000 0.440 17 T N -0.886 113.768 114.554 0.167 0.000 3.125 17 T HA 0.183 4.532 4.350 -0.000 0.000 0.252 17 T C 0.187 175.057 174.700 0.283 0.000 0.981 17 T CA -0.050 62.194 62.100 0.241 0.000 1.069 17 T CB 0.190 69.163 68.868 0.175 0.000 1.091 17 T HN 0.396 nan 8.240 nan 0.000 0.460 18 D N 3.452 123.966 120.400 0.190 0.000 2.417 18 D HA 0.221 4.861 4.640 -0.000 0.000 0.250 18 D C 0.074 176.507 176.300 0.222 0.000 1.166 18 D CA 0.531 54.642 54.000 0.185 0.000 0.881 18 D CB 0.296 41.216 40.800 0.200 0.000 1.164 18 D HN 0.630 nan 8.370 nan 0.000 0.467 19 H N -1.775 117.323 119.070 0.047 0.000 2.967 19 H HA 0.485 5.041 4.556 -0.000 0.000 0.318 19 H C -1.783 173.556 175.328 0.017 0.000 1.375 19 H CA -0.970 55.093 56.048 0.024 0.000 1.132 19 H CB 0.380 29.978 29.762 -0.274 0.000 1.848 19 H HN 0.059 nan 8.280 nan 0.000 0.524 20 V N 2.276 122.218 119.914 0.047 0.000 2.487 20 V HA 0.222 4.342 4.120 -0.000 0.000 0.298 20 V C -0.270 175.819 176.094 -0.008 0.000 1.028 20 V CA -0.981 61.227 62.300 -0.153 0.000 0.860 20 V CB 1.397 32.958 31.823 -0.437 0.000 0.991 20 V HN 0.634 nan 8.190 nan 0.000 0.427 21 N N 3.868 122.568 118.700 0.000 0.000 2.488 21 N HA 0.489 5.229 4.740 -0.000 0.000 0.274 21 N C -0.835 174.690 175.510 0.026 0.000 1.111 21 N CA -0.385 52.682 53.050 0.028 0.000 0.974 21 N CB 1.701 40.201 38.487 0.022 0.000 1.089 21 N HN 0.391 nan 8.380 nan 0.000 0.465 22 L N 2.961 124.191 121.223 0.012 0.000 2.296 22 L HA 0.510 4.849 4.340 -0.000 0.000 0.286 22 L C -0.084 176.794 176.870 0.012 0.000 1.023 22 L CA -0.369 54.507 54.840 0.059 0.000 0.812 22 L CB 1.055 43.176 42.059 0.103 0.000 1.223 22 L HN 0.409 nan 8.230 nan 0.000 0.421 23 I N 2.219 122.796 120.570 0.012 0.000 2.354 23 I HA 0.539 4.709 4.170 -0.000 0.000 0.292 23 I C 0.187 176.305 176.117 0.002 0.000 0.989 23 I CA -0.138 61.149 61.300 -0.023 0.000 1.188 23 I CB 1.920 39.880 38.000 -0.067 0.000 1.342 23 I HN 0.525 nan 8.210 nan 0.000 0.457 24 T N 5.786 120.350 114.554 0.016 0.000 2.912 24 T HA 0.501 4.851 4.350 -0.000 0.000 0.299 24 T C -2.351 172.376 174.700 0.046 0.000 1.052 24 T CA -1.551 60.578 62.100 0.050 0.000 0.996 24 T CB 1.687 70.608 68.868 0.088 0.000 1.070 24 T HN 0.436 nan 8.240 nan 0.000 0.465 25 P HA 0.226 nan 4.420 nan 0.000 0.258 25 P C -0.153 177.184 177.300 0.062 0.000 1.559 25 P CA -0.351 62.782 63.100 0.056 0.000 0.855 25 P CB -0.416 31.322 31.700 0.064 0.000 1.594 26 L N 0.809 122.075 121.223 0.070 0.000 2.369 26 L HA 0.128 4.468 4.340 -0.000 0.000 0.279 26 L C 1.191 178.103 176.870 0.070 0.000 1.108 26 L CA 0.686 55.578 54.840 0.087 0.000 0.852 26 L CB 0.266 42.401 42.059 0.125 0.000 1.169 26 L HN -0.097 nan 8.230 nan 0.000 0.452 27 E N 3.213 123.450 120.200 0.061 0.000 2.485 27 E HA 0.139 4.489 4.350 -0.000 0.000 0.213 27 E C -0.076 176.547 176.600 0.037 0.000 0.923 27 E CA 0.061 56.487 56.400 0.043 0.000 1.054 27 E CB 0.711 30.429 29.700 0.030 0.000 1.077 27 E HN 0.499 nan 8.360 nan 0.000 0.509 28 K N 2.130 122.559 120.400 0.047 0.000 2.159 28 K HA 0.346 4.666 4.320 -0.000 0.000 0.266 28 K C -2.607 174.024 176.600 0.051 0.000 0.975 28 K CA -2.052 54.251 56.287 0.027 0.000 0.865 28 K CB 1.504 34.016 32.500 0.019 0.000 1.087 28 K HN -0.166 nan 8.250 nan 0.000 0.446 29 P HA 0.017 nan 4.420 nan 0.000 0.266 29 P C -0.638 176.733 177.300 0.118 0.000 1.195 29 P CA 0.085 63.215 63.100 0.050 0.000 0.768 29 P CB 0.438 32.099 31.700 -0.065 0.000 0.838 30 L N 3.040 124.399 121.223 0.226 0.000 2.290 30 L HA 0.182 4.522 4.340 -0.000 0.000 0.284 30 L C 1.683 178.828 176.870 0.459 0.000 1.078 30 L CA 0.172 55.201 54.840 0.314 0.000 0.815 30 L CB 0.728 42.985 42.059 0.331 0.000 1.162 30 L HN 0.495 nan 8.230 nan 0.000 0.435 31 Q N 1.929 121.969 119.800 0.400 0.000 2.324 31 Q HA 0.140 4.480 4.340 -0.000 0.000 0.207 31 Q C -0.309 175.820 176.000 0.215 0.000 0.928 31 Q CA 0.562 56.593 55.803 0.381 0.000 0.890 31 Q CB 0.717 29.640 28.738 0.308 0.000 1.001 31 Q HN 0.625 nan 8.270 nan 0.000 0.517 32 N N -0.224 118.627 118.700 0.252 0.000 2.260 32 N HA 0.351 5.091 4.740 -0.000 0.000 0.293 32 N C -1.370 174.349 175.510 0.347 0.000 1.058 32 N CA -0.341 52.804 53.050 0.158 0.000 0.824 32 N CB 1.941 40.459 38.487 0.052 0.000 1.551 32 N HN 0.054 nan 8.380 nan 0.000 0.475 33 F N -1.520 118.556 119.950 0.210 0.000 2.668 33 F HA 0.713 5.240 4.527 -0.000 0.000 0.309 33 F C -1.292 174.628 175.800 0.199 0.000 1.117 33 F CA -0.618 57.516 58.000 0.224 0.000 0.951 33 F CB 1.581 40.717 39.000 0.227 0.000 1.323 33 F HN 0.141 nan 8.300 nan 0.000 0.451 34 T N 3.426 118.268 114.554 0.482 0.000 2.886 34 T HA 0.653 5.003 4.350 -0.000 0.000 0.292 34 T C -1.865 173.227 174.700 0.654 0.000 1.012 34 T CA -0.447 61.889 62.100 0.394 0.000 0.982 34 T CB 1.683 70.660 68.868 0.182 0.000 1.018 34 T HN 0.857 nan 8.240 nan 0.000 0.451 35 L N 2.916 124.430 121.223 0.485 0.000 2.381 35 L HA 0.806 5.146 4.340 -0.000 0.000 0.274 35 L C -1.370 175.672 176.870 0.287 0.000 0.988 35 L CA -0.252 54.794 54.840 0.343 0.000 0.824 35 L CB 0.932 43.051 42.059 0.101 0.000 1.263 35 L HN 0.816 nan 8.230 nan 0.000 0.410 36 c N 4.991 123.808 118.600 0.362 0.000 2.634 36 c HA 0.937 5.507 4.570 -0.000 0.000 0.313 36 c C -0.694 173.522 174.090 0.209 0.000 1.198 36 c CA -0.699 55.733 56.329 0.171 0.000 1.605 36 c CB 0.853 43.617 42.510 0.423 0.000 2.196 36 c HN 0.832 nan 8.230 nan 0.000 0.486 37 F N -0.461 119.415 119.950 -0.124 0.000 2.807 37 F HA 0.675 5.202 4.527 -0.000 0.000 0.316 37 F C -1.067 174.655 175.800 -0.129 0.000 1.162 37 F CA -1.174 56.760 58.000 -0.109 0.000 0.910 37 F CB 0.917 39.865 39.000 -0.086 0.000 1.314 37 F HN 0.396 nan 8.300 nan 0.000 0.454 38 R N 1.184 121.837 120.500 0.256 0.000 2.514 38 R HA 0.904 5.244 4.340 -0.000 0.000 0.301 38 R C -1.363 175.288 176.300 0.585 0.000 0.962 38 R CA -0.996 55.342 56.100 0.397 0.000 0.882 38 R CB 1.929 32.495 30.300 0.444 0.000 1.143 38 R HN 1.048 nan 8.270 nan 0.000 0.452 39 A N 2.698 125.830 122.820 0.520 0.000 2.449 39 A HA 0.481 4.801 4.320 -0.000 0.000 0.302 39 A C -2.063 175.618 177.584 0.161 0.000 1.048 39 A CA -0.466 51.829 52.037 0.430 0.000 0.708 39 A CB 1.480 20.759 19.000 0.466 0.000 1.274 39 A HN 0.636 nan 8.150 nan 0.000 0.410 40 Y N 1.627 121.798 120.300 -0.214 0.000 2.349 40 Y HA 0.670 5.220 4.550 -0.000 0.000 0.324 40 Y C -0.360 175.408 175.900 -0.219 0.000 1.005 40 Y CA -1.050 56.738 58.100 -0.521 0.000 1.240 40 Y CB 1.566 39.124 38.460 -1.505 0.000 1.117 40 Y HN 0.838 nan 8.280 nan 0.000 0.463 41 S N 3.479 119.115 115.700 -0.107 0.000 2.540 41 S HA 0.456 4.926 4.470 -0.000 0.000 0.275 41 S C -0.901 173.561 174.600 -0.230 0.000 1.123 41 S CA -0.630 57.376 58.200 -0.323 0.000 0.907 41 S CB 0.984 63.930 63.200 -0.423 0.000 1.081 41 S HN 0.671 nan 8.310 nan 0.000 0.476 42 D N 3.347 123.567 120.400 -0.300 0.000 2.559 42 D HA 0.230 4.870 4.640 -0.000 0.000 0.234 42 D C 0.066 176.426 176.300 0.100 0.000 1.226 42 D CA -0.278 53.619 54.000 -0.173 0.000 0.830 42 D CB -0.347 40.245 40.800 -0.347 0.000 1.028 42 D HN 0.397 nan 8.370 nan 0.000 0.492 43 L N 0.509 121.752 121.223 0.034 0.000 2.380 43 L HA 0.197 4.536 4.340 -0.000 0.000 0.273 43 L C 1.146 178.155 176.870 0.233 0.000 1.138 43 L CA -0.192 54.688 54.840 0.066 0.000 0.832 43 L CB 1.350 43.322 42.059 -0.146 0.000 1.124 43 L HN -0.009 nan 8.230 nan 0.000 0.454 44 S N 0.969 116.716 115.700 0.078 0.000 2.475 44 S HA 0.053 4.523 4.470 -0.000 0.000 0.224 44 S C 0.708 175.247 174.600 -0.102 0.000 1.042 44 S CA -0.157 57.942 58.200 -0.169 0.000 0.935 44 S CB 0.134 63.210 63.200 -0.207 0.000 0.801 44 S HN 0.665 nan 8.310 nan 0.000 0.509 45 R N 1.656 122.151 120.500 -0.009 0.000 2.822 45 R HA 0.583 4.923 4.340 -0.000 0.000 0.277 45 R C 0.163 176.463 176.300 -0.000 0.000 1.102 45 R CA -0.134 55.961 56.100 -0.008 0.000 1.207 45 R CB 0.099 30.411 30.300 0.020 0.000 1.139 45 R HN 0.071 nan 8.270 nan 0.000 0.557 46 A N 0.831 123.607 122.820 -0.074 0.000 2.407 46 A HA 0.391 4.711 4.320 -0.000 0.000 0.248 46 A C -0.844 176.648 177.584 -0.153 0.000 1.082 46 A CA -0.258 51.621 52.037 -0.263 0.000 0.785 46 A CB -0.198 18.682 19.000 -0.200 0.000 1.020 46 A HN 0.754 nan 8.150 nan 0.000 0.489 47 Y N -0.985 119.058 120.300 -0.427 0.000 2.656 47 Y HA 0.665 5.214 4.550 -0.000 0.000 0.334 47 Y C -0.212 175.525 175.900 -0.271 0.000 1.179 47 Y CA -0.787 57.178 58.100 -0.224 0.000 1.050 47 Y CB 0.810 39.257 38.460 -0.023 0.000 1.308 47 Y HN 0.580 nan 8.280 nan 0.000 0.456 48 S N 1.420 117.265 115.700 0.243 0.000 2.499 48 S HA 0.387 4.857 4.470 -0.000 0.000 0.279 48 S C 0.039 174.780 174.600 0.235 0.000 1.219 48 S CA -0.522 57.849 58.200 0.285 0.000 1.062 48 S CB 0.651 64.008 63.200 0.261 0.000 0.978 48 S HN 0.682 nan 8.310 nan 0.000 0.489 49 L N 4.169 125.521 121.223 0.216 0.000 2.221 49 L HA 0.532 4.872 4.340 -0.000 0.000 0.202 49 L C 0.069 176.899 176.870 -0.067 0.000 1.074 49 L CA 1.138 56.004 54.840 0.043 0.000 0.795 49 L CB -0.552 41.679 42.059 0.288 0.000 0.960 49 L HN 0.790 nan 8.230 nan 0.000 0.458 50 F N -0.420 119.495 119.950 -0.058 0.000 2.730 50 F HA 0.398 4.925 4.527 -0.000 0.000 0.335 50 F C -0.407 175.427 175.800 0.057 0.000 1.212 50 F CA -0.649 57.312 58.000 -0.065 0.000 1.016 50 F CB 1.371 40.335 39.000 -0.060 0.000 1.290 50 F HN -0.256 nan 8.300 nan 0.000 0.495 51 S N 6.159 121.648 115.700 -0.351 0.000 2.474 51 S HA 0.489 4.959 4.470 -0.000 0.000 0.321 51 S C -1.868 172.581 174.600 -0.251 0.000 1.080 51 S CA -0.296 57.797 58.200 -0.179 0.000 1.106 51 S CB 0.547 63.685 63.200 -0.103 0.000 0.984 51 S HN 0.588 nan 8.310 nan 0.000 0.464 52 Y N 5.537 125.712 120.300 -0.208 0.000 2.363 52 Y HA 0.605 5.155 4.550 -0.000 0.000 0.325 52 Y C -1.096 174.792 175.900 -0.020 0.000 0.984 52 Y CA -1.029 56.989 58.100 -0.136 0.000 1.248 52 Y CB 0.656 39.100 38.460 -0.027 0.000 1.116 52 Y HN 0.672 nan 8.280 nan 0.000 0.470 53 N N 2.241 120.982 118.700 0.069 0.000 2.335 53 N HA 0.613 5.353 4.740 -0.000 0.000 0.304 53 N C -0.669 174.947 175.510 0.178 0.000 1.135 53 N CA -0.405 52.734 53.050 0.148 0.000 0.817 53 N CB 1.952 40.507 38.487 0.113 0.000 1.294 53 N HN 0.650 nan 8.380 nan 0.000 0.497 54 T N -2.220 112.460 114.554 0.210 0.000 2.910 54 T HA 0.404 4.754 4.350 -0.000 0.000 0.287 54 T C -0.167 174.488 174.700 -0.075 0.000 1.050 54 T CA -0.786 61.382 62.100 0.113 0.000 1.011 54 T CB 1.115 70.023 68.868 0.066 0.000 1.195 54 T HN 0.226 nan 8.240 nan 0.000 0.540 55 Q N 0.368 119.862 119.800 -0.510 0.000 2.247 55 Q HA 0.406 4.746 4.340 -0.000 0.000 0.288 55 Q C 1.436 177.341 176.000 -0.157 0.000 1.079 55 Q CA 1.761 57.288 55.803 -0.461 0.000 0.932 55 Q CB -0.524 27.892 28.738 -0.537 0.000 1.133 55 Q HN 1.466 nan 8.270 nan 0.000 0.377 56 G N 4.074 112.830 108.800 -0.075 0.000 2.168 56 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.263 56 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.263 56 G C -0.053 174.853 174.900 0.010 0.000 0.977 56 G CA 0.421 45.507 45.100 -0.024 0.000 0.659 56 G HN 0.564 nan 8.290 nan 0.000 0.533 57 R N 0.321 120.839 120.500 0.029 0.000 2.472 57 R HA 0.403 4.743 4.340 -0.000 0.000 0.294 57 R C -0.943 175.402 176.300 0.076 0.000 1.243 57 R CA -0.739 55.399 56.100 0.064 0.000 1.023 57 R CB 0.993 31.349 30.300 0.095 0.000 1.157 57 R HN 0.231 nan 8.270 nan 0.000 0.530 58 D N 1.508 121.937 120.400 0.048 0.000 2.362 58 D HA 0.047 4.687 4.640 -0.000 0.000 0.242 58 D C -0.099 176.213 176.300 0.021 0.000 1.132 58 D CA 0.350 54.364 54.000 0.023 0.000 0.907 58 D CB 0.653 41.446 40.800 -0.013 0.000 1.195 58 D HN 0.385 nan 8.370 nan 0.000 0.429 59 N N 1.760 120.450 118.700 -0.016 0.000 2.714 59 N HA -0.235 4.505 4.740 -0.000 0.000 0.252 59 N C 0.470 176.024 175.510 0.074 0.000 1.014 59 N CA 0.842 53.867 53.050 -0.042 0.000 0.735 59 N CB -0.929 37.419 38.487 -0.230 0.000 0.924 59 N HN 0.548 nan 8.380 nan 0.000 0.540 60 E N -0.026 120.256 120.200 0.135 0.000 2.107 60 E HA 0.029 4.378 4.350 -0.000 0.000 0.191 60 E C 0.331 176.959 176.600 0.046 0.000 0.982 60 E CA 0.848 57.343 56.400 0.160 0.000 0.809 60 E CB 0.182 30.061 29.700 0.297 0.000 0.756 60 E HN 0.425 nan 8.360 nan 0.000 0.459 61 L N 0.603 121.852 121.223 0.042 0.000 2.541 61 L HA 0.495 4.835 4.340 -0.000 0.000 0.266 61 L C -2.137 174.830 176.870 0.161 0.000 0.966 61 L CA -1.010 53.780 54.840 -0.083 0.000 0.871 61 L CB 1.513 43.191 42.059 -0.635 0.000 1.232 61 L HN 0.027 nan 8.230 nan 0.000 0.408 62 L N 5.976 127.347 121.223 0.248 0.000 2.439 62 L HA 0.735 5.075 4.340 -0.000 0.000 0.270 62 L C -1.449 175.708 176.870 0.478 0.000 0.972 62 L CA -0.341 54.687 54.840 0.313 0.000 0.836 62 L CB 2.252 44.361 42.059 0.084 0.000 1.255 62 L HN 0.335 nan 8.230 nan 0.000 0.404 63 V N 5.610 125.839 119.914 0.524 0.000 2.364 63 V HA 0.386 4.506 4.120 -0.000 0.000 0.272 63 V C -1.058 175.371 176.094 0.559 0.000 1.036 63 V CA -0.379 62.282 62.300 0.601 0.000 0.880 63 V CB 0.908 33.123 31.823 0.654 0.000 0.991 63 V HN 0.693 nan 8.190 nan 0.000 0.460 64 Y N 4.368 124.892 120.300 0.373 0.000 2.373 64 Y HA 0.463 5.013 4.550 -0.000 0.000 0.336 64 Y C -0.048 175.893 175.900 0.068 0.000 0.979 64 Y CA -1.094 57.134 58.100 0.212 0.000 1.080 64 Y CB 1.740 40.361 38.460 0.268 0.000 1.190 64 Y HN 0.569 nan 8.280 nan 0.000 0.446 65 K N 5.469 125.566 120.400 -0.505 0.000 2.268 65 K HA 0.186 4.506 4.320 -0.000 0.000 0.276 65 K C 0.460 176.560 176.600 -0.833 0.000 1.080 65 K CA -0.221 55.641 56.287 -0.709 0.000 0.910 65 K CB 0.775 32.710 32.500 -0.942 0.000 1.163 65 K HN 0.797 nan 8.250 nan 0.000 0.465 66 E N 3.874 123.783 120.200 -0.484 0.000 2.072 66 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 66 E C 0.307 176.723 176.600 -0.307 0.000 0.982 66 E CA 1.191 57.419 56.400 -0.286 0.000 0.803 66 E CB 0.145 29.797 29.700 -0.080 0.000 0.755 66 E HN 0.651 nan 8.360 nan 0.000 0.453 67 R N -1.505 118.782 120.500 -0.355 0.000 2.752 67 R HA 0.357 4.697 4.340 -0.000 0.000 0.277 67 R C -0.820 175.264 176.300 -0.361 0.000 1.024 67 R CA -0.762 55.152 56.100 -0.311 0.000 0.866 67 R CB 0.727 30.898 30.300 -0.216 0.000 1.278 67 R HN -0.206 nan 8.270 nan 0.000 0.473 68 V N 1.389 121.109 119.914 -0.324 0.000 2.644 68 V HA 0.205 4.325 4.120 -0.000 0.000 0.305 68 V C 1.529 177.484 176.094 -0.232 0.000 1.053 68 V CA 1.982 64.115 62.300 -0.279 0.000 1.186 68 V CB 0.418 32.066 31.823 -0.292 0.000 0.895 68 V HN 1.096 nan 8.190 nan 0.000 0.490 69 G N 3.704 112.369 108.800 -0.224 0.000 2.159 69 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.256 69 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.256 69 G C -0.056 174.716 174.900 -0.215 0.000 0.977 69 G CA 0.308 45.320 45.100 -0.146 0.000 0.652 69 G HN 0.727 nan 8.290 nan 0.000 0.531 70 E N -0.747 119.191 120.200 -0.437 0.000 2.241 70 E HA 0.585 4.935 4.350 -0.000 0.000 0.263 70 E C -1.373 174.839 176.600 -0.647 0.000 0.882 70 E CA -0.742 55.429 56.400 -0.382 0.000 0.769 70 E CB 1.375 30.924 29.700 -0.253 0.000 1.185 70 E HN 0.254 nan 8.360 nan 0.000 0.415 71 Y N 0.616 120.712 120.300 -0.339 0.000 2.376 71 Y HA 0.390 4.940 4.550 -0.000 0.000 0.340 71 Y C 0.001 175.685 175.900 -0.359 0.000 0.965 71 Y CA -0.641 57.151 58.100 -0.513 0.000 1.078 71 Y CB 2.253 40.051 38.460 -1.103 0.000 1.193 71 Y HN 0.286 nan 8.280 nan 0.000 0.452 72 S N 3.504 119.273 115.700 0.116 0.000 2.501 72 S HA 0.621 5.091 4.470 -0.000 0.000 0.301 72 S C -1.449 173.491 174.600 0.566 0.000 1.096 72 S CA -0.625 57.748 58.200 0.289 0.000 1.063 72 S CB 1.361 64.706 63.200 0.243 0.000 1.042 72 S HN 0.517 nan 8.310 nan 0.000 0.494 73 L N 3.517 125.027 121.223 0.477 0.000 2.322 73 L HA 0.625 4.965 4.340 -0.000 0.000 0.281 73 L C -1.917 175.017 176.870 0.105 0.000 1.014 73 L CA -0.357 54.703 54.840 0.367 0.000 0.815 73 L CB 0.722 42.892 42.059 0.184 0.000 1.247 73 L HN 0.589 nan 8.230 nan 0.000 0.421 74 Y N 5.634 126.008 120.300 0.122 0.000 2.341 74 Y HA 0.607 5.156 4.550 -0.000 0.000 0.337 74 Y C -0.210 175.648 175.900 -0.070 0.000 1.014 74 Y CA -0.732 57.385 58.100 0.029 0.000 1.111 74 Y CB 1.541 40.018 38.460 0.028 0.000 1.194 74 Y HN 0.311 nan 8.280 nan 0.000 0.462 75 I N 2.621 123.152 120.570 -0.065 0.000 2.410 75 I HA 0.293 4.463 4.170 -0.000 0.000 0.286 75 I C 0.712 176.670 176.117 -0.264 0.000 1.009 75 I CA -0.840 60.292 61.300 -0.280 0.000 1.111 75 I CB 1.088 38.642 38.000 -0.744 0.000 1.262 75 I HN 0.861 nan 8.210 nan 0.000 0.443 76 G N 6.444 115.152 108.800 -0.153 0.000 2.366 76 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.299 76 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.299 76 G C 0.996 175.836 174.900 -0.100 0.000 1.020 76 G CA 1.004 45.992 45.100 -0.186 0.000 1.026 76 G HN 0.873 nan 8.290 nan 0.000 0.512 77 R N -2.519 118.029 120.500 0.080 0.000 3.746 77 R HA -0.200 4.140 4.340 -0.000 0.000 0.465 77 R C 0.914 177.390 176.300 0.293 0.000 0.725 77 R CA 1.895 58.111 56.100 0.193 0.000 1.545 77 R CB -1.559 28.825 30.300 0.141 0.000 2.197 77 R HN 0.780 nan 8.270 nan 0.000 0.438 78 H N 1.577 120.627 119.070 -0.033 0.000 2.562 78 H HA 0.310 4.865 4.556 -0.000 0.000 0.352 78 H C 0.363 175.592 175.328 -0.166 0.000 1.125 78 H CA 0.007 56.001 56.048 -0.090 0.000 1.379 78 H CB 1.012 30.691 29.762 -0.140 0.000 1.464 78 H HN 0.156 nan 8.280 nan 0.000 0.563 79 K N 0.957 121.248 120.400 -0.181 0.000 2.395 79 K HA 0.590 4.910 4.320 -0.000 0.000 0.247 79 K C -1.271 175.202 176.600 -0.212 0.000 0.973 79 K CA -0.871 55.149 56.287 -0.445 0.000 0.828 79 K CB 2.193 34.075 32.500 -1.030 0.000 1.272 79 K HN 0.380 nan 8.250 nan 0.000 0.439 80 V N -1.918 117.904 119.914 -0.152 0.000 2.962 80 V HA 0.690 4.810 4.120 -0.000 0.000 0.313 80 V C -1.014 175.100 176.094 0.033 0.000 1.099 80 V CA -0.607 61.679 62.300 -0.023 0.000 0.971 80 V CB 1.778 33.635 31.823 0.056 0.000 1.028 80 V HN 0.912 nan 8.190 nan 0.000 0.430 81 T N 1.864 116.446 114.554 0.046 0.000 2.916 81 T HA 0.704 5.054 4.350 -0.000 0.000 0.298 81 T C -0.507 174.226 174.700 0.055 0.000 1.031 81 T CA -0.410 61.721 62.100 0.052 0.000 0.993 81 T CB 1.742 70.608 68.868 -0.003 0.000 1.045 81 T HN 0.892 nan 8.240 nan 0.000 0.454 82 S N 1.769 117.494 115.700 0.042 0.000 2.548 82 S HA 0.588 5.058 4.470 -0.000 0.000 0.286 82 S C -0.760 173.823 174.600 -0.028 0.000 1.098 82 S CA -0.968 57.247 58.200 0.024 0.000 0.930 82 S CB 1.573 64.832 63.200 0.099 0.000 1.070 82 S HN 0.525 nan 8.310 nan 0.000 0.480 83 K N 1.020 121.406 120.400 -0.022 0.000 2.156 83 K HA 0.818 5.138 4.320 -0.000 0.000 0.250 83 K C -1.249 175.345 176.600 -0.010 0.000 0.955 83 K CA -0.773 55.497 56.287 -0.028 0.000 0.855 83 K CB 2.037 34.515 32.500 -0.037 0.000 1.101 83 K HN 0.295 nan 8.250 nan 0.000 0.434 84 V N 2.912 122.830 119.914 0.007 0.000 3.012 84 V HA 0.393 4.513 4.120 -0.000 0.000 0.307 84 V C -1.408 174.698 176.094 0.020 0.000 1.166 84 V CA -0.915 61.396 62.300 0.019 0.000 0.974 84 V CB 1.929 33.783 31.823 0.052 0.000 1.040 84 V HN 0.640 nan 8.190 nan 0.000 0.428 85 I N 5.561 126.140 120.570 0.015 0.000 2.452 85 I HA 0.401 4.571 4.170 -0.000 0.000 0.287 85 I C 0.209 176.354 176.117 0.047 0.000 1.079 85 I CA 0.439 61.753 61.300 0.023 0.000 1.387 85 I CB 0.512 38.521 38.000 0.016 0.000 1.404 85 I HN 0.783 nan 8.210 nan 0.000 0.522 86 E N 5.319 125.557 120.200 0.062 0.000 2.390 86 E HA 0.538 4.888 4.350 -0.000 0.000 0.277 86 E C -1.445 175.221 176.600 0.109 0.000 0.939 86 E CA -1.269 55.188 56.400 0.095 0.000 0.769 86 E CB 1.590 31.372 29.700 0.137 0.000 1.251 86 E HN 0.279 nan 8.360 nan 0.000 0.450 87 K N 0.855 121.327 120.400 0.120 0.000 2.168 87 K HA 0.452 4.771 4.320 -0.000 0.000 0.258 87 K C -1.183 175.548 176.600 0.219 0.000 1.010 87 K CA -0.330 56.038 56.287 0.135 0.000 0.929 87 K CB 0.581 33.137 32.500 0.094 0.000 0.998 87 K HN 0.467 nan 8.250 nan 0.000 0.479 88 F N 2.780 122.759 119.950 0.048 0.000 2.574 88 F HA 0.422 4.949 4.527 -0.000 0.000 0.313 88 F C -2.395 173.433 175.800 0.046 0.000 1.130 88 F CA -2.016 56.016 58.000 0.052 0.000 0.936 88 F CB 1.109 40.128 39.000 0.033 0.000 1.219 88 F HN 0.427 nan 8.300 nan 0.000 0.445 89 P HA 0.736 nan 4.420 nan 0.000 0.281 89 P C -1.763 175.482 177.300 -0.092 0.000 1.249 89 P CA -0.475 62.214 63.100 -0.685 0.000 0.810 89 P CB 1.695 32.933 31.700 -0.770 0.000 1.008 90 A N 2.214 125.089 122.820 0.091 0.000 2.589 90 A HA 0.649 4.969 4.320 -0.000 0.000 0.296 90 A C -3.014 174.616 177.584 0.077 0.000 1.062 90 A CA -1.394 50.699 52.037 0.094 0.000 0.686 90 A CB 0.822 19.871 19.000 0.082 0.000 1.282 90 A HN 0.347 nan 8.150 nan 0.000 0.404 91 P HA 0.350 nan 4.420 nan 0.000 0.269 91 P C -0.756 176.598 177.300 0.091 0.000 1.209 91 P CA -0.022 62.936 63.100 -0.237 0.000 0.776 91 P CB 0.889 32.457 31.700 -0.221 0.000 0.876 92 V N 2.753 122.782 119.914 0.192 0.000 2.808 92 V HA 0.313 4.433 4.120 -0.000 0.000 0.308 92 V C -1.306 174.943 176.094 0.258 0.000 1.099 92 V CA -0.646 61.785 62.300 0.218 0.000 0.920 92 V CB 1.804 33.753 31.823 0.210 0.000 1.014 92 V HN 0.611 nan 8.190 nan 0.000 0.425 93 H N 6.693 125.835 119.070 0.121 0.000 2.488 93 H HA 0.578 5.134 4.556 -0.000 0.000 0.322 93 H C -1.256 173.995 175.328 -0.129 0.000 1.078 93 H CA -0.342 55.745 56.048 0.065 0.000 1.260 93 H CB 1.503 31.401 29.762 0.227 0.000 1.425 93 H HN 0.611 nan 8.280 nan 0.000 0.471 94 I N 5.189 125.310 120.570 -0.749 0.000 2.436 94 I HA 0.191 4.361 4.170 -0.000 0.000 0.289 94 I C -0.450 175.255 176.117 -0.688 0.000 1.010 94 I CA -0.488 60.406 61.300 -0.676 0.000 1.098 94 I CB 1.520 39.028 38.000 -0.821 0.000 1.266 94 I HN 0.474 nan 8.210 nan 0.000 0.434 95 c N 5.412 123.876 118.600 -0.227 0.000 2.507 95 c HA 0.753 5.323 4.570 -0.000 0.000 0.319 95 c C -0.318 173.801 174.090 0.048 0.000 1.208 95 c CA -0.706 55.585 56.329 -0.063 0.000 1.619 95 c CB 1.887 44.407 42.510 0.017 0.000 2.230 95 c HN 0.557 nan 8.230 nan 0.000 0.492 96 V N 3.927 123.843 119.914 0.004 0.000 2.623 96 V HA 0.783 4.903 4.120 -0.000 0.000 0.304 96 V C -0.330 175.708 176.094 -0.094 0.000 1.054 96 V CA 0.087 62.291 62.300 -0.159 0.000 0.882 96 V CB 2.161 33.719 31.823 -0.443 0.000 1.002 96 V HN 1.076 nan 8.190 nan 0.000 0.424 97 S N 5.451 121.049 115.700 -0.170 0.000 2.532 97 S HA 0.836 5.306 4.470 -0.000 0.000 0.301 97 S C -1.334 173.043 174.600 -0.371 0.000 1.083 97 S CA -0.660 57.366 58.200 -0.291 0.000 1.025 97 S CB 1.864 64.973 63.200 -0.152 0.000 1.056 97 S HN 1.127 nan 8.310 nan 0.000 0.494 98 W N 1.533 122.307 121.300 -0.878 0.000 3.129 98 W HA 0.582 5.242 4.660 -0.000 0.000 0.333 98 W C -1.394 174.909 176.519 -0.361 0.000 1.141 98 W CA -0.444 56.540 57.345 -0.602 0.000 1.224 98 W CB 1.505 30.590 29.460 -0.624 0.000 1.393 98 W HN 0.903 nan 8.180 nan 0.000 0.499 99 E N 3.576 123.125 120.200 -1.085 0.000 2.191 99 E HA 0.243 4.593 4.350 -0.000 0.000 0.263 99 E C 0.295 176.095 176.600 -1.332 0.000 0.881 99 E CA -0.107 55.749 56.400 -0.907 0.000 0.757 99 E CB 2.263 31.675 29.700 -0.479 0.000 1.147 99 E HN 0.414 nan 8.360 nan 0.000 0.414 100 S N 2.640 117.645 115.700 -1.157 0.000 2.368 100 S HA -0.165 4.305 4.470 -0.000 0.000 0.224 100 S C 1.818 176.163 174.600 -0.425 0.000 1.029 100 S CA 2.063 59.739 58.200 -0.873 0.000 0.988 100 S CB -0.147 62.798 63.200 -0.425 0.000 0.838 100 S HN 0.630 nan 8.310 nan 0.000 0.462 101 S N 1.215 116.729 115.700 -0.310 0.000 2.383 101 S HA -0.101 4.368 4.470 -0.000 0.000 0.229 101 S C 1.988 176.492 174.600 -0.161 0.000 1.030 101 S CA 1.645 59.737 58.200 -0.180 0.000 1.002 101 S CB -0.764 62.360 63.200 -0.126 0.000 0.829 101 S HN 0.749 nan 8.310 nan 0.000 0.467 102 S N -0.483 115.092 115.700 -0.208 0.000 2.505 102 S HA 0.520 4.989 4.470 -0.000 0.000 0.216 102 S C 1.685 176.202 174.600 -0.139 0.000 1.018 102 S CA 0.557 58.668 58.200 -0.149 0.000 0.911 102 S CB -0.171 62.946 63.200 -0.138 0.000 0.818 102 S HN 1.467 nan 8.310 nan 0.000 0.497 103 G N 1.570 110.228 108.800 -0.237 0.000 2.184 103 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.264 103 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.264 103 G C 0.057 174.925 174.900 -0.054 0.000 0.975 103 G CA 0.232 45.275 45.100 -0.094 0.000 0.642 103 G HN 0.509 nan 8.290 nan 0.000 0.536 104 I N 1.672 122.138 120.570 -0.172 0.000 2.533 104 I HA 0.474 4.644 4.170 -0.000 0.000 0.284 104 I C 0.908 176.995 176.117 -0.050 0.000 1.109 104 I CA 0.189 61.441 61.300 -0.080 0.000 1.412 104 I CB 0.661 38.605 38.000 -0.094 0.000 1.396 104 I HN 0.414 nan 8.210 nan 0.000 0.543 105 A N 7.059 129.921 122.820 0.070 0.000 2.303 105 A HA 0.627 4.947 4.320 -0.000 0.000 0.320 105 A C -0.246 177.321 177.584 -0.028 0.000 1.192 105 A CA -0.619 51.456 52.037 0.064 0.000 0.821 105 A CB 0.788 19.867 19.000 0.132 0.000 1.188 105 A HN 0.740 nan 8.150 nan 0.000 0.492 106 E N 1.499 121.651 120.200 -0.079 0.000 2.155 106 E HA 0.443 4.793 4.350 -0.000 0.000 0.264 106 E C -1.632 174.916 176.600 -0.086 0.000 0.886 106 E CA -0.203 56.168 56.400 -0.047 0.000 0.752 106 E CB 1.658 31.420 29.700 0.104 0.000 1.133 106 E HN 0.556 nan 8.360 nan 0.000 0.414 107 F N 1.919 121.836 119.950 -0.054 0.000 2.394 107 F HA 0.386 4.912 4.527 -0.000 0.000 0.340 107 F C -0.481 175.205 175.800 -0.190 0.000 1.105 107 F CA -0.248 57.719 58.000 -0.055 0.000 1.124 107 F CB 0.765 39.713 39.000 -0.087 0.000 1.145 107 F HN 0.392 nan 8.300 nan 0.000 0.505 108 W N 5.573 126.906 121.300 0.054 0.000 2.619 108 W HA 0.579 5.239 4.660 -0.000 0.000 0.327 108 W C -1.292 175.152 176.519 -0.125 0.000 1.027 108 W CA -0.589 56.729 57.345 -0.045 0.000 1.233 108 W CB 1.194 30.617 29.460 -0.062 0.000 1.370 108 W HN 0.022 nan 8.180 nan 0.000 0.453 109 I N 5.018 125.583 120.570 -0.007 0.000 2.382 109 I HA 0.148 4.318 4.170 -0.000 0.000 0.285 109 I C 0.010 176.036 176.117 -0.151 0.000 1.007 109 I CA -1.067 60.154 61.300 -0.130 0.000 1.142 109 I CB 1.024 38.913 38.000 -0.186 0.000 1.289 109 I HN 0.558 nan 8.210 nan 0.000 0.453 110 N N 5.121 123.663 118.700 -0.263 0.000 2.714 110 N HA -0.209 4.531 4.740 -0.000 0.000 0.252 110 N C 1.152 176.098 175.510 -0.940 0.000 1.014 110 N CA 1.143 53.748 53.050 -0.742 0.000 0.735 110 N CB -1.052 37.272 38.487 -0.272 0.000 0.924 110 N HN 1.125 nan 8.380 nan 0.000 0.540 111 G N -1.940 106.474 108.800 -0.643 0.000 2.168 111 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.263 111 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.263 111 G C 0.174 175.201 174.900 0.212 0.000 0.977 111 G CA 0.966 45.991 45.100 -0.124 0.000 0.659 111 G HN 0.547 nan 8.290 nan 0.000 0.533 112 T N 3.395 117.996 114.554 0.078 0.000 2.749 112 T HA 0.557 4.907 4.350 -0.000 0.000 0.287 112 T C -2.348 172.231 174.700 -0.202 0.000 0.970 112 T CA -0.915 61.183 62.100 -0.002 0.000 0.980 112 T CB 2.576 71.414 68.868 -0.050 0.000 0.924 112 T HN 0.145 nan 8.240 nan 0.000 0.456 113 P HA 0.252 nan 4.420 nan 0.000 0.282 113 P C -0.255 176.715 177.300 -0.551 0.000 1.274 113 P CA -0.396 62.023 63.100 -1.135 0.000 0.770 113 P CB 0.642 31.474 31.700 -1.446 0.000 0.867 114 L N 3.153 124.121 121.223 -0.424 0.000 2.475 114 L HA 0.248 4.588 4.340 -0.000 0.000 0.253 114 L C 0.873 177.632 176.870 -0.185 0.000 1.198 114 L CA -1.140 53.578 54.840 -0.203 0.000 0.814 114 L CB 0.324 42.343 42.059 -0.067 0.000 1.134 114 L HN 0.127 nan 8.230 nan 0.000 0.478 115 V N 1.443 121.297 119.914 -0.100 0.000 2.617 115 V HA -0.066 4.054 4.120 -0.000 0.000 0.304 115 V C 0.600 176.666 176.094 -0.046 0.000 1.040 115 V CA 0.027 62.283 62.300 -0.074 0.000 1.149 115 V CB 0.000 31.798 31.823 -0.042 0.000 0.914 115 V HN 0.617 nan 8.190 nan 0.000 0.487 116 K N 4.725 125.091 120.400 -0.057 0.000 2.382 116 K HA 0.298 4.618 4.320 -0.000 0.000 0.275 116 K C -0.098 176.504 176.600 0.003 0.000 1.009 116 K CA -0.232 56.037 56.287 -0.030 0.000 0.970 116 K CB 0.478 32.954 32.500 -0.040 0.000 0.934 116 K HN 0.513 nan 8.250 nan 0.000 0.479 117 K N 0.492 120.911 120.400 0.031 0.000 2.409 117 K HA 0.589 4.909 4.320 -0.000 0.000 0.252 117 K C -0.360 176.277 176.600 0.062 0.000 1.036 117 K CA -1.002 55.312 56.287 0.046 0.000 0.871 117 K CB 2.151 34.691 32.500 0.067 0.000 1.374 117 K HN 0.776 nan 8.250 nan 0.000 0.459 118 G N 0.805 109.647 108.800 0.071 0.000 2.701 118 G HA2 0.701 4.661 3.960 -0.000 0.000 0.300 118 G HA3 0.701 4.661 3.960 -0.000 0.000 0.300 118 G C -1.257 173.720 174.900 0.128 0.000 1.410 118 G CA -0.720 44.439 45.100 0.099 0.000 1.014 118 G HN 0.511 nan 8.290 nan 0.000 0.509 119 L N -1.050 120.304 121.223 0.218 0.000 2.582 119 L HA 0.753 5.093 4.340 -0.000 0.000 0.257 119 L C 0.204 177.261 176.870 0.312 0.000 0.974 119 L CA -1.393 53.574 54.840 0.211 0.000 0.851 119 L CB 1.937 44.079 42.059 0.139 0.000 1.424 119 L HN 0.619 nan 8.230 nan 0.000 0.412 120 R N 0.637 121.241 120.500 0.173 0.000 3.333 120 R HA -0.193 4.147 4.340 -0.000 0.000 0.256 120 R C -0.112 176.389 176.300 0.335 0.000 1.010 120 R CA 1.019 57.195 56.100 0.126 0.000 0.680 120 R CB -1.343 28.904 30.300 -0.089 0.000 1.102 120 R HN 0.946 nan 8.270 nan 0.000 0.440 121 Q N 0.389 120.297 119.800 0.180 0.000 2.274 121 Q HA 0.196 4.536 4.340 -0.000 0.000 0.280 121 Q C 1.286 177.306 176.000 0.033 0.000 1.047 121 Q CA 1.446 57.292 55.803 0.072 0.000 0.907 121 Q CB 0.401 29.152 28.738 0.022 0.000 1.171 121 Q HN 0.498 nan 8.270 nan 0.000 0.381 122 G N 3.006 111.771 108.800 -0.059 0.000 2.176 122 G HA2 -0.349 3.610 3.960 -0.000 0.000 0.253 122 G HA3 -0.349 3.610 3.960 -0.000 0.000 0.253 122 G C -0.446 174.259 174.900 -0.324 0.000 0.979 122 G CA 0.278 45.276 45.100 -0.170 0.000 0.641 122 G HN 0.714 nan 8.290 nan 0.000 0.530 123 Y N 0.463 120.626 120.300 -0.229 0.000 2.307 123 Y HA 0.635 5.185 4.550 -0.000 0.000 0.324 123 Y C -0.234 175.526 175.900 -0.233 0.000 1.238 123 Y CA -1.159 56.823 58.100 -0.196 0.000 1.280 123 Y CB 0.515 38.998 38.460 0.038 0.000 1.248 123 Y HN 0.030 nan 8.280 nan 0.000 0.508 124 F N 4.610 124.257 119.950 -0.506 0.000 2.467 124 F HA 0.392 4.919 4.527 -0.000 0.000 0.336 124 F C -0.253 175.203 175.800 -0.574 0.000 1.123 124 F CA -1.259 56.575 58.000 -0.277 0.000 0.964 124 F CB 1.192 40.093 39.000 -0.165 0.000 1.136 124 F HN 0.348 nan 8.300 nan 0.000 0.447 125 V N 3.406 123.382 119.914 0.104 0.000 2.572 125 V HA 0.231 4.351 4.120 -0.000 0.000 0.291 125 V C 0.436 176.612 176.094 0.138 0.000 1.039 125 V CA -0.315 62.050 62.300 0.108 0.000 1.055 125 V CB 0.671 32.526 31.823 0.053 0.000 0.969 125 V HN 0.705 nan 8.190 nan 0.000 0.482 126 E N 4.134 124.431 120.200 0.161 0.000 2.415 126 E HA 0.380 4.730 4.350 -0.000 0.000 0.262 126 E C 0.428 177.172 176.600 0.240 0.000 1.038 126 E CA 0.635 57.131 56.400 0.160 0.000 0.921 126 E CB 1.618 31.401 29.700 0.138 0.000 0.950 126 E HN 1.014 nan 8.360 nan 0.000 0.438 127 A N 2.539 125.450 122.820 0.152 0.000 2.301 127 A HA 0.202 4.522 4.320 -0.000 0.000 0.287 127 A C 0.009 177.638 177.584 0.076 0.000 1.274 127 A CA -0.200 51.923 52.037 0.143 0.000 0.865 127 A CB 0.289 19.346 19.000 0.095 0.000 1.324 127 A HN 0.765 nan 8.150 nan 0.000 0.508 128 Q N -1.311 118.519 119.800 0.049 0.000 2.453 128 Q HA -0.122 4.217 4.340 -0.000 0.000 0.330 128 Q C -2.265 173.765 176.000 0.050 0.000 1.417 128 Q CA 0.437 56.263 55.803 0.038 0.000 0.902 128 Q CB -1.640 27.112 28.738 0.024 0.000 1.154 128 Q HN 0.622 nan 8.270 nan 0.000 0.395 129 P HA 0.251 nan 4.420 nan 0.000 0.279 129 P C -0.578 176.603 177.300 -0.199 0.000 1.252 129 P CA -0.337 62.576 63.100 -0.312 0.000 0.811 129 P CB 0.936 31.923 31.700 -1.188 0.000 1.035 130 K N 1.432 121.668 120.400 -0.274 0.000 2.265 130 K HA 0.522 4.842 4.320 -0.000 0.000 0.267 130 K C -0.628 175.765 176.600 -0.345 0.000 0.994 130 K CA -0.300 55.738 56.287 -0.415 0.000 0.860 130 K CB 0.126 32.180 32.500 -0.744 0.000 1.099 130 K HN 0.380 nan 8.250 nan 0.000 0.448 131 I N 4.556 124.953 120.570 -0.289 0.000 2.382 131 I HA 0.345 4.515 4.170 -0.000 0.000 0.286 131 I C -0.886 175.085 176.117 -0.243 0.000 1.002 131 I CA -1.148 59.961 61.300 -0.318 0.000 1.135 131 I CB 1.718 39.561 38.000 -0.262 0.000 1.288 131 I HN 0.267 nan 8.210 nan 0.000 0.448 132 V N 7.437 127.184 119.914 -0.279 0.000 2.789 132 V HA 0.611 4.731 4.120 -0.000 0.000 0.311 132 V C -1.514 174.440 176.094 -0.233 0.000 1.073 132 V CA -0.549 61.649 62.300 -0.170 0.000 0.921 132 V CB 2.175 33.959 31.823 -0.065 0.000 1.009 132 V HN 0.497 nan 8.190 nan 0.000 0.426 133 L N 5.476 126.615 121.223 -0.139 0.000 2.325 133 L HA 0.965 5.305 4.340 -0.000 0.000 0.278 133 L C 1.178 177.851 176.870 -0.328 0.000 1.023 133 L CA 1.265 55.986 54.840 -0.197 0.000 0.811 133 L CB 1.290 43.368 42.059 0.031 0.000 1.249 133 L HN 1.195 nan 8.230 nan 0.000 0.431 134 G N 1.179 109.587 108.800 -0.653 0.000 2.284 134 G HA2 -0.160 3.799 3.960 -0.000 0.000 0.230 134 G HA3 -0.160 3.799 3.960 -0.000 0.000 0.230 134 G C 0.245 174.921 174.900 -0.375 0.000 1.021 134 G CA -0.292 44.353 45.100 -0.759 0.000 0.619 134 G HN 0.464 nan 8.290 nan 0.000 0.510 135 Q N 0.041 119.589 119.800 -0.421 0.000 2.423 135 Q HA 0.560 4.900 4.340 -0.000 0.000 0.278 135 Q C -1.163 174.669 176.000 -0.280 0.000 1.097 135 Q CA -0.769 54.730 55.803 -0.506 0.000 0.809 135 Q CB 2.024 29.921 28.738 -1.402 0.000 1.391 135 Q HN 0.320 nan 8.270 nan 0.000 0.428 136 E N 1.752 121.908 120.200 -0.073 0.000 2.200 136 E HA 0.169 4.519 4.350 -0.000 0.000 0.283 136 E C -0.930 175.770 176.600 0.167 0.000 1.015 136 E CA -0.265 56.163 56.400 0.047 0.000 0.819 136 E CB 0.959 30.718 29.700 0.097 0.000 1.081 136 E HN 0.417 nan 8.360 nan 0.000 0.397 137 Q N 2.693 122.566 119.800 0.122 0.000 2.286 137 Q HA 0.127 4.467 4.340 -0.000 0.000 0.257 137 Q C -0.268 175.745 176.000 0.021 0.000 0.941 137 Q CA -0.171 55.704 55.803 0.119 0.000 0.912 137 Q CB 1.012 29.781 28.738 0.052 0.000 1.192 137 Q HN 0.379 nan 8.270 nan 0.000 0.410 138 D N -0.054 120.340 120.400 -0.011 0.000 2.449 138 D HA 0.045 4.685 4.640 -0.000 0.000 0.210 138 D C 0.129 176.407 176.300 -0.037 0.000 1.094 138 D CA 0.444 54.424 54.000 -0.034 0.000 0.846 138 D CB 0.739 41.517 40.800 -0.036 0.000 1.003 138 D HN 0.479 nan 8.370 nan 0.000 0.504 139 S N -1.004 114.660 115.700 -0.060 0.000 2.745 139 S HA 0.342 4.811 4.470 -0.000 0.000 0.306 139 S C -0.621 173.984 174.600 0.009 0.000 1.137 139 S CA -0.794 57.387 58.200 -0.032 0.000 0.900 139 S CB 1.330 64.485 63.200 -0.075 0.000 1.176 139 S HN -0.014 nan 8.310 nan 0.000 0.520 140 Y N 1.583 121.830 120.300 -0.089 0.000 2.644 140 Y HA 0.429 4.979 4.550 -0.000 0.000 0.354 140 Y C 1.423 177.262 175.900 -0.102 0.000 1.166 140 Y CA 0.685 58.736 58.100 -0.082 0.000 1.591 140 Y CB -0.685 37.736 38.460 -0.064 0.000 1.346 140 Y HN 1.271 nan 8.280 nan 0.000 0.497 141 G N 2.593 111.189 108.800 -0.340 0.000 2.176 141 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.232 141 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.232 141 G C 0.368 175.052 174.900 -0.361 0.000 0.986 141 G CA -0.044 44.857 45.100 -0.332 0.000 0.643 141 G HN 1.291 nan 8.290 nan 0.000 0.522 142 G N -1.364 107.142 108.800 -0.489 0.000 2.933 142 G HA2 0.608 4.568 3.960 -0.000 0.000 0.203 142 G HA3 0.608 4.568 3.960 -0.000 0.000 0.203 142 G C 0.000 174.412 174.900 -0.814 0.000 1.170 142 G CA 0.414 44.907 45.100 -1.012 0.000 0.880 142 G HN 0.940 nan 8.290 nan 0.000 0.573 143 K N 0.059 120.085 120.400 -0.622 0.000 3.451 143 K HA -0.152 4.168 4.320 -0.000 0.000 0.273 143 K C -0.634 175.865 176.600 -0.168 0.000 0.944 143 K CA 0.128 56.231 56.287 -0.306 0.000 0.734 143 K CB -1.191 31.212 32.500 -0.162 0.000 1.437 143 K HN 0.187 nan 8.250 nan 0.000 0.454 144 F N 0.573 120.477 119.950 -0.077 0.000 2.403 144 F HA 0.277 4.804 4.527 -0.000 0.000 0.320 144 F C 1.102 176.882 175.800 -0.033 0.000 1.176 144 F CA -0.960 56.998 58.000 -0.070 0.000 1.206 144 F CB 0.481 39.427 39.000 -0.090 0.000 1.235 144 F HN 0.079 nan 8.300 nan 0.000 0.565 145 D N 0.611 121.134 120.400 0.205 0.000 2.575 145 D HA 0.183 4.823 4.640 -0.000 0.000 0.250 145 D C 0.893 177.249 176.300 0.093 0.000 1.279 145 D CA -0.456 53.613 54.000 0.115 0.000 0.925 145 D CB 1.112 41.967 40.800 0.092 0.000 1.261 145 D HN 0.543 nan 8.370 nan 0.000 0.567 146 R N 1.895 122.442 120.500 0.078 0.000 2.103 146 R HA -0.169 4.171 4.340 -0.000 0.000 0.242 146 R C 1.596 177.925 176.300 0.048 0.000 1.142 146 R CA 2.067 58.200 56.100 0.054 0.000 0.960 146 R CB -0.007 30.322 30.300 0.048 0.000 0.858 146 R HN 0.430 nan 8.270 nan 0.000 0.439 147 S N -0.705 115.029 115.700 0.057 0.000 2.595 147 S HA -0.083 4.387 4.470 -0.000 0.000 0.235 147 S C 1.234 175.890 174.600 0.093 0.000 0.974 147 S CA 0.715 58.952 58.200 0.061 0.000 0.942 147 S CB 0.212 63.447 63.200 0.058 0.000 0.766 147 S HN 0.486 nan 8.310 nan 0.000 0.536 148 Q N 1.263 121.128 119.800 0.109 0.000 2.189 148 Q HA 0.219 4.559 4.340 -0.000 0.000 0.223 148 Q C 0.007 176.086 176.000 0.132 0.000 0.828 148 Q CA -0.083 55.820 55.803 0.167 0.000 0.967 148 Q CB 1.080 29.953 28.738 0.226 0.000 1.139 148 Q HN 0.695 nan 8.270 nan 0.000 0.497 149 S N 0.148 115.882 115.700 0.056 0.000 2.562 149 S HA 0.165 4.635 4.470 -0.000 0.000 0.281 149 S C -0.330 174.257 174.600 -0.023 0.000 1.333 149 S CA -0.620 57.573 58.200 -0.012 0.000 1.052 149 S CB 0.478 63.654 63.200 -0.039 0.000 0.884 149 S HN 0.231 nan 8.310 nan 0.000 0.506 150 F N 3.424 123.224 119.950 -0.249 0.000 2.420 150 F HA 0.557 5.084 4.527 -0.000 0.000 0.352 150 F C -0.665 174.928 175.800 -0.346 0.000 1.108 150 F CA -0.710 57.064 58.000 -0.377 0.000 1.162 150 F CB 0.650 39.380 39.000 -0.451 0.000 1.118 150 F HN 0.454 nan 8.300 nan 0.000 0.510 151 V N 6.639 125.920 119.914 -1.055 0.000 2.448 151 V HA 0.905 5.025 4.120 -0.000 0.000 0.295 151 V C 0.229 175.649 176.094 -1.123 0.000 1.025 151 V CA 0.161 62.013 62.300 -0.747 0.000 0.859 151 V CB 0.568 32.146 31.823 -0.409 0.000 0.988 151 V HN 1.210 nan 8.190 nan 0.000 0.431 152 G N 4.833 113.245 108.800 -0.646 0.000 2.247 152 G HA2 0.104 4.064 3.960 -0.000 0.000 0.229 152 G HA3 0.104 4.064 3.960 -0.000 0.000 0.229 152 G C -1.251 173.772 174.900 0.204 0.000 1.345 152 G CA -0.655 44.193 45.100 -0.419 0.000 1.100 152 G HN 0.588 nan 8.290 nan 0.000 0.473 153 E N -0.482 119.980 120.200 0.437 0.000 2.272 153 E HA 0.669 5.019 4.350 -0.000 0.000 0.269 153 E C -1.085 175.950 176.600 0.725 0.000 0.877 153 E CA -0.592 56.182 56.400 0.622 0.000 0.755 153 E CB 2.710 32.753 29.700 0.573 0.000 1.192 153 E HN 0.457 nan 8.360 nan 0.000 0.422 154 I N 1.630 122.592 120.570 0.654 0.000 2.498 154 I HA 0.616 4.786 4.170 -0.000 0.000 0.290 154 I C 0.059 176.318 176.117 0.237 0.000 1.032 154 I CA -0.520 61.028 61.300 0.413 0.000 1.073 154 I CB 2.179 40.306 38.000 0.211 0.000 1.251 154 I HN 0.613 nan 8.210 nan 0.000 0.426 155 G N 2.132 110.898 108.800 -0.057 0.000 2.708 155 G HA2 0.450 4.410 3.960 -0.000 0.000 0.289 155 G HA3 0.450 4.410 3.960 -0.000 0.000 0.289 155 G C -1.157 173.099 174.900 -1.073 0.000 1.416 155 G CA -0.477 44.182 45.100 -0.735 0.000 0.829 155 G HN 0.550 nan 8.290 nan 0.000 0.480 156 D N -0.840 118.439 120.400 -1.869 0.000 2.689 156 D HA -0.143 4.497 4.640 -0.000 0.000 0.237 156 D C 0.229 176.265 176.300 -0.439 0.000 1.148 156 D CA 0.504 53.984 54.000 -0.866 0.000 0.656 156 D CB -0.562 40.178 40.800 -0.101 0.000 1.050 156 D HN 0.295 nan 8.370 nan 0.000 0.426 157 L N 0.924 121.666 121.223 -0.802 0.000 2.313 157 L HA 0.364 4.704 4.340 -0.000 0.000 0.282 157 L C -0.698 176.005 176.870 -0.279 0.000 1.092 157 L CA -0.117 54.619 54.840 -0.173 0.000 0.831 157 L CB -0.152 41.911 42.059 0.006 0.000 1.159 157 L HN 0.020 nan 8.230 nan 0.000 0.442 158 Y N 5.162 125.467 120.300 0.007 0.000 2.524 158 Y HA 0.607 5.157 4.550 -0.000 0.000 0.347 158 Y C 0.010 175.672 175.900 -0.397 0.000 1.005 158 Y CA -0.704 57.216 58.100 -0.299 0.000 1.025 158 Y CB 2.116 40.217 38.460 -0.598 0.000 1.275 158 Y HN 0.566 nan 8.280 nan 0.000 0.460 159 M N 3.428 122.809 119.600 -0.365 0.000 2.224 159 M HA 0.386 4.866 4.480 -0.000 0.000 0.281 159 M C -2.124 174.088 176.300 -0.146 0.000 1.025 159 M CA -0.315 54.916 55.300 -0.115 0.000 0.954 159 M CB 1.672 34.294 32.600 0.038 0.000 1.639 159 M HN 0.690 nan 8.290 nan 0.000 0.461 160 W N 2.793 124.221 121.300 0.214 0.000 2.578 160 W HA 0.288 4.948 4.660 -0.000 0.000 0.346 160 W C 0.299 176.944 176.519 0.210 0.000 1.075 160 W CA -0.407 57.048 57.345 0.182 0.000 1.233 160 W CB 1.289 30.827 29.460 0.130 0.000 1.358 160 W HN 0.645 nan 8.180 nan 0.000 0.574 161 D N 0.039 120.675 120.400 0.394 0.000 2.434 161 D HA 0.023 4.663 4.640 -0.000 0.000 0.232 161 D C 0.072 176.530 176.300 0.263 0.000 1.166 161 D CA 0.058 54.247 54.000 0.316 0.000 0.830 161 D CB -0.162 40.778 40.800 0.234 0.000 0.960 161 D HN 0.161 nan 8.370 nan 0.000 0.497 162 S N -1.776 114.084 115.700 0.266 0.000 2.607 162 S HA 0.513 4.983 4.470 -0.000 0.000 0.273 162 S C -0.667 173.966 174.600 0.055 0.000 1.148 162 S CA -0.965 57.313 58.200 0.129 0.000 0.833 162 S CB 1.671 64.921 63.200 0.084 0.000 1.130 162 S HN -0.080 nan 8.310 nan 0.000 0.470 163 V N 2.467 122.360 119.914 -0.035 0.000 2.405 163 V HA 0.277 4.396 4.120 -0.000 0.000 0.264 163 V C -0.287 175.712 176.094 -0.157 0.000 1.048 163 V CA -0.483 61.754 62.300 -0.105 0.000 0.966 163 V CB 0.142 31.891 31.823 -0.123 0.000 1.015 163 V HN 0.727 nan 8.190 nan 0.000 0.477 164 L N 9.817 130.892 121.223 -0.247 0.000 2.410 164 L HA 0.359 4.699 4.340 -0.000 0.000 0.273 164 L C -1.557 175.128 176.870 -0.309 0.000 1.152 164 L CA -1.211 53.408 54.840 -0.369 0.000 0.855 164 L CB 0.442 42.138 42.059 -0.605 0.000 1.129 164 L HN 0.461 nan 8.230 nan 0.000 0.463 165 P HA 0.135 nan 4.420 nan 0.000 0.270 165 P C -2.260 174.842 177.300 -0.331 0.000 1.223 165 P CA -1.318 61.648 63.100 -0.224 0.000 0.785 165 P CB 0.094 31.692 31.700 -0.171 0.000 0.923 166 P HA -0.232 nan 4.420 nan 0.000 0.216 166 P C 1.244 178.297 177.300 -0.412 0.000 1.154 166 P CA 1.796 64.602 63.100 -0.489 0.000 0.865 166 P CB -0.079 31.531 31.700 -0.151 0.000 0.789 167 E N -0.811 119.238 120.200 -0.250 0.000 2.085 167 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 167 E C 1.762 178.221 176.600 -0.235 0.000 0.994 167 E CA 1.279 57.562 56.400 -0.195 0.000 0.801 167 E CB -0.989 28.628 29.700 -0.138 0.000 0.743 167 E HN 0.288 nan 8.360 nan 0.000 0.453 168 N N 0.143 118.667 118.700 -0.293 0.000 2.331 168 N HA -0.052 4.688 4.740 -0.000 0.000 0.180 168 N C 1.451 176.729 175.510 -0.386 0.000 1.019 168 N CA 0.618 53.469 53.050 -0.331 0.000 0.881 168 N CB 0.019 38.266 38.487 -0.401 0.000 0.972 168 N HN 0.146 nan 8.380 nan 0.000 0.435 169 I N 0.943 121.233 120.570 -0.467 0.000 2.202 169 I HA -0.145 4.025 4.170 -0.000 0.000 0.242 169 I C 2.135 178.093 176.117 -0.265 0.000 1.091 169 I CA 0.738 61.755 61.300 -0.472 0.000 1.368 169 I CB -0.988 36.464 38.000 -0.913 0.000 1.058 169 I HN 0.099 nan 8.210 nan 0.000 0.410 170 L N 0.219 121.293 121.223 -0.248 0.000 2.046 170 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 170 L C 2.662 179.483 176.870 -0.081 0.000 1.077 170 L CA 1.195 55.990 54.840 -0.075 0.000 0.747 170 L CB -0.615 41.407 42.059 -0.062 0.000 0.896 170 L HN 0.185 nan 8.230 nan 0.000 0.432 171 S N 0.045 115.666 115.700 -0.133 0.000 2.370 171 S HA -0.198 4.272 4.470 -0.000 0.000 0.226 171 S C 2.199 176.723 174.600 -0.127 0.000 1.033 171 S CA 1.268 59.392 58.200 -0.128 0.000 1.011 171 S CB -0.328 62.794 63.200 -0.130 0.000 0.852 171 S HN 0.516 nan 8.310 nan 0.000 0.457 172 A N 0.766 123.518 122.820 -0.113 0.000 1.902 172 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 172 A C 1.996 179.486 177.584 -0.156 0.000 1.181 172 A CA 1.623 53.634 52.037 -0.044 0.000 0.623 172 A CB -0.975 18.091 19.000 0.109 0.000 0.818 172 A HN 0.566 nan 8.150 nan 0.000 0.443 173 Y N 0.651 120.663 120.300 -0.479 0.000 2.181 173 Y HA -0.202 4.348 4.550 -0.000 0.000 0.288 173 Y C 2.286 177.936 175.900 -0.416 0.000 1.146 173 Y CA 2.144 59.736 58.100 -0.847 0.000 1.164 173 Y CB -0.707 37.450 38.460 -0.506 0.000 0.982 173 Y HN 0.450 nan 8.280 nan 0.000 0.515 174 Q N -0.632 118.919 119.800 -0.415 0.000 2.291 174 Q HA 0.080 4.420 4.340 -0.000 0.000 0.205 174 Q C 1.418 177.255 176.000 -0.271 0.000 0.970 174 Q CA 1.138 56.701 55.803 -0.401 0.000 0.876 174 Q CB -0.097 28.493 28.738 -0.247 0.000 0.935 174 Q HN 0.729 nan 8.270 nan 0.000 0.455 175 G N 0.428 109.108 108.800 -0.201 0.000 2.154 175 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.186 175 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.186 175 G C 0.261 175.113 174.900 -0.079 0.000 1.000 175 G CA 0.190 45.219 45.100 -0.118 0.000 0.664 175 G HN 0.328 nan 8.290 nan 0.000 0.513 176 T N -0.112 114.386 114.554 -0.094 0.000 3.427 176 T HA 0.636 4.986 4.350 -0.000 0.000 0.306 176 T C -2.151 172.497 174.700 -0.087 0.000 1.733 176 T CA -1.351 60.705 62.100 -0.072 0.000 1.599 176 T CB 2.300 71.131 68.868 -0.061 0.000 0.964 176 T HN 0.241 nan 8.240 nan 0.000 0.701 177 P HA 0.324 nan 4.420 nan 0.000 0.275 177 P C -0.069 177.212 177.300 -0.032 0.000 1.228 177 P CA -0.676 62.349 63.100 -0.126 0.000 0.786 177 P CB 0.946 32.402 31.700 -0.407 0.000 0.927 178 L N 4.552 125.820 121.223 0.076 0.000 2.461 178 L HA 0.184 4.524 4.340 -0.000 0.000 0.272 178 L C -1.616 175.464 176.870 0.350 0.000 1.197 178 L CA -1.027 53.911 54.840 0.163 0.000 0.836 178 L CB -0.905 41.212 42.059 0.096 0.000 1.105 178 L HN 0.345 nan 8.230 nan 0.000 0.477 179 P HA 0.084 nan 4.420 nan 0.000 0.264 179 P C -1.167 176.294 177.300 0.268 0.000 1.193 179 P CA -0.172 63.063 63.100 0.225 0.000 0.763 179 P CB 0.592 32.388 31.700 0.159 0.000 0.810 180 A N 3.501 126.336 122.820 0.025 0.000 2.325 180 A HA 0.429 4.749 4.320 -0.000 0.000 0.333 180 A C 0.917 178.450 177.584 -0.086 0.000 1.155 180 A CA -0.638 51.175 52.037 -0.374 0.000 0.814 180 A CB 0.518 18.931 19.000 -0.978 0.000 1.206 180 A HN 0.580 nan 8.150 nan 0.000 0.482 181 N N 1.308 119.997 118.700 -0.019 0.000 2.254 181 N HA 0.087 4.827 4.740 -0.000 0.000 0.190 181 N C 0.581 176.134 175.510 0.072 0.000 1.107 181 N CA 0.574 53.663 53.050 0.066 0.000 0.869 181 N CB -0.126 38.431 38.487 0.117 0.000 0.983 181 N HN 0.568 nan 8.380 nan 0.000 0.487 182 I N -0.974 119.627 120.570 0.052 0.000 2.899 182 I HA 0.181 4.351 4.170 -0.000 0.000 0.257 182 I C -0.414 175.751 176.117 0.081 0.000 1.115 182 I CA 0.295 61.651 61.300 0.093 0.000 1.451 182 I CB 0.247 38.331 38.000 0.139 0.000 1.251 182 I HN -0.046 nan 8.210 nan 0.000 0.456 183 L N 1.003 122.246 121.223 0.033 0.000 2.410 183 L HA 0.491 4.831 4.340 -0.000 0.000 0.270 183 L C -1.176 175.669 176.870 -0.043 0.000 0.983 183 L CA -0.270 54.597 54.840 0.045 0.000 0.822 183 L CB 1.578 43.706 42.059 0.114 0.000 1.285 183 L HN 0.016 nan 8.230 nan 0.000 0.409 184 D N 1.908 122.297 120.400 -0.019 0.000 2.788 184 D HA 0.059 4.699 4.640 -0.000 0.000 0.247 184 D C 0.305 176.536 176.300 -0.115 0.000 1.236 184 D CA -0.394 53.566 54.000 -0.067 0.000 0.898 184 D CB 1.483 42.332 40.800 0.081 0.000 1.401 184 D HN 0.618 nan 8.370 nan 0.000 0.549 185 W N 3.158 124.023 121.300 -0.726 0.000 2.350 185 W HA -0.172 4.488 4.660 -0.000 0.000 0.289 185 W C 1.184 177.591 176.519 -0.186 0.000 1.215 185 W CA 0.901 57.948 57.345 -0.497 0.000 1.236 185 W CB 0.490 29.530 29.460 -0.701 0.000 1.130 185 W HN 0.599 nan 8.180 nan 0.000 0.541 186 Q N -0.591 119.237 119.800 0.047 0.000 2.378 186 Q HA 0.057 4.397 4.340 -0.000 0.000 0.205 186 Q C 0.520 176.527 176.000 0.011 0.000 0.954 186 Q CA 0.844 56.675 55.803 0.048 0.000 0.901 186 Q CB 0.186 29.017 28.738 0.155 0.000 0.981 186 Q HN 0.077 nan 8.270 nan 0.000 0.483 187 A N 0.803 123.639 122.820 0.026 0.000 3.156 187 A HA 0.417 4.737 4.320 -0.000 0.000 0.311 187 A C -1.422 176.239 177.584 0.129 0.000 1.129 187 A CA -0.494 51.593 52.037 0.084 0.000 0.809 187 A CB 0.324 19.376 19.000 0.086 0.000 1.257 187 A HN 0.151 nan 8.150 nan 0.000 0.491 188 L N 1.542 122.802 121.223 0.061 0.000 2.307 188 L HA 0.474 4.814 4.340 -0.000 0.000 0.284 188 L C -0.678 176.217 176.870 0.042 0.000 1.023 188 L CA -0.242 54.636 54.840 0.063 0.000 0.810 188 L CB 1.338 43.389 42.059 -0.012 0.000 1.231 188 L HN 0.542 nan 8.230 nan 0.000 0.423 189 N N 5.292 123.940 118.700 -0.087 0.000 2.420 189 N HA 0.308 5.048 4.740 -0.000 0.000 0.249 189 N C -1.394 174.092 175.510 -0.040 0.000 1.033 189 N CA -0.148 52.755 53.050 -0.246 0.000 0.944 189 N CB 1.067 39.327 38.487 -0.378 0.000 1.113 189 N HN 0.527 nan 8.380 nan 0.000 0.502 190 Y N -1.010 119.236 120.300 -0.090 0.000 2.605 190 Y HA 0.600 5.149 4.550 -0.000 0.000 0.343 190 Y C -0.866 174.981 175.900 -0.088 0.000 1.036 190 Y CA -1.278 56.790 58.100 -0.054 0.000 1.065 190 Y CB 1.420 39.907 38.460 0.045 0.000 1.288 190 Y HN 0.191 nan 8.280 nan 0.000 0.481 191 E N 2.423 122.660 120.200 0.062 0.000 2.279 191 E HA 0.386 4.736 4.350 -0.000 0.000 0.252 191 E C -1.356 175.211 176.600 -0.056 0.000 0.894 191 E CA -0.475 55.904 56.400 -0.036 0.000 0.785 191 E CB 1.901 31.559 29.700 -0.069 0.000 1.237 191 E HN 0.608 nan 8.360 nan 0.000 0.418 192 I N 3.713 124.270 120.570 -0.021 0.000 2.517 192 I HA 0.096 4.266 4.170 -0.000 0.000 0.285 192 I C 0.122 176.132 176.117 -0.178 0.000 1.106 192 I CA 0.159 61.375 61.300 -0.141 0.000 1.402 192 I CB 0.178 38.139 38.000 -0.065 0.000 1.399 192 I HN 0.214 nan 8.210 nan 0.000 0.535 193 R N 5.376 125.689 120.500 -0.311 0.000 2.439 193 R HA 0.582 4.922 4.340 -0.000 0.000 0.310 193 R C 0.258 176.449 176.300 -0.183 0.000 0.955 193 R CA -0.226 55.692 56.100 -0.303 0.000 0.853 193 R CB 1.461 31.414 30.300 -0.579 0.000 1.171 193 R HN 0.904 nan 8.270 nan 0.000 0.449 194 G N 2.316 111.090 108.800 -0.043 0.000 2.525 194 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.248 194 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.248 194 G C -1.086 173.875 174.900 0.101 0.000 1.238 194 G CA -0.193 44.937 45.100 0.050 0.000 0.926 194 G HN 0.536 nan 8.290 nan 0.000 0.574 195 Y N 1.502 121.790 120.300 -0.020 0.000 2.636 195 Y HA 0.555 5.105 4.550 -0.000 0.000 0.341 195 Y C 0.285 176.148 175.900 -0.061 0.000 1.169 195 Y CA -0.832 57.252 58.100 -0.027 0.000 1.498 195 Y CB -0.011 38.448 38.460 -0.002 0.000 1.362 195 Y HN 0.568 nan 8.280 nan 0.000 0.494 196 V N 7.008 126.795 119.914 -0.213 0.000 2.686 196 V HA 0.435 4.555 4.120 -0.000 0.000 0.306 196 V C -0.592 175.319 176.094 -0.305 0.000 1.065 196 V CA -0.965 61.077 62.300 -0.430 0.000 0.894 196 V CB 2.051 33.535 31.823 -0.566 0.000 1.004 196 V HN 0.306 nan 8.190 nan 0.000 0.424 197 I N 4.947 125.331 120.570 -0.309 0.000 2.433 197 I HA 0.506 4.676 4.170 -0.000 0.000 0.292 197 I C -0.134 175.959 176.117 -0.040 0.000 1.001 197 I CA -0.694 60.523 61.300 -0.139 0.000 1.119 197 I CB 2.036 39.948 38.000 -0.146 0.000 1.289 197 I HN 0.482 nan 8.210 nan 0.000 0.438 198 I N 6.359 126.937 120.570 0.014 0.000 2.352 198 I HA 0.232 4.402 4.170 -0.000 0.000 0.290 198 I C 0.421 176.539 176.117 0.002 0.000 1.036 198 I CA -0.033 61.271 61.300 0.006 0.000 1.336 198 I CB 0.365 38.350 38.000 -0.025 0.000 1.407 198 I HN 0.351 nan 8.210 nan 0.000 0.497 199 K N 6.651 127.060 120.400 0.015 0.000 2.482 199 K HA 0.528 4.848 4.320 -0.000 0.000 0.257 199 K C -2.662 173.955 176.600 0.030 0.000 0.969 199 K CA -1.970 54.336 56.287 0.031 0.000 0.842 199 K CB 2.107 34.642 32.500 0.059 0.000 1.359 199 K HN 0.073 nan 8.250 nan 0.000 0.441 200 P HA 0.008 nan 4.420 nan 0.000 0.266 200 P C -0.535 176.763 177.300 -0.004 0.000 1.195 200 P CA -0.381 62.722 63.100 0.005 0.000 0.768 200 P CB 0.335 32.039 31.700 0.006 0.000 0.838 201 L N 4.887 126.064 121.223 -0.077 0.000 2.315 201 L HA 0.187 4.527 4.340 -0.000 0.000 0.283 201 L C 0.695 177.415 176.870 -0.250 0.000 1.089 201 L CA 0.222 54.913 54.840 -0.248 0.000 0.833 201 L CB 0.430 42.262 42.059 -0.378 0.000 1.170 201 L HN 0.267 nan 8.230 nan 0.000 0.442 202 V N 2.797 122.590 119.914 -0.202 0.000 3.645 202 V HA 0.131 4.250 4.120 -0.000 0.000 0.275 202 V C 0.974 177.075 176.094 0.013 0.000 1.356 202 V CA 0.215 62.492 62.300 -0.038 0.000 1.051 202 V CB -0.304 31.579 31.823 0.099 0.000 0.828 202 V HN 0.946 nan 8.190 nan 0.000 0.441 203 W N 0.101 121.418 121.300 0.028 0.000 3.316 203 W HA 0.591 5.251 4.660 -0.000 0.000 0.327 203 W C 0.060 176.532 176.519 -0.078 0.000 1.232 203 W CA -0.398 56.916 57.345 -0.052 0.000 1.805 203 W CB -0.771 28.590 29.460 -0.164 0.000 1.090 203 W HN 0.076 nan 8.180 nan 0.000 0.654 204 V N 0.000 119.833 119.914 -0.135 0.000 2.409 204 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 204 V CA 0.000 62.243 62.300 -0.095 0.000 1.235 204 V CB 0.000 31.703 31.823 -0.200 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556