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 1zz2_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGSGA YGSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVKCQKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDFGLAXX XXXXXXXXXA TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPPP 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.358 176.300 0.096 0.000 0.893 5 R CA 0.000 56.162 56.100 0.103 0.000 0.921 5 R CB 0.000 30.380 30.300 0.133 0.000 0.687 6 P HA 0.076 nan 4.420 nan 0.000 0.268 6 P C -0.632 176.704 177.300 0.060 0.000 1.208 6 P CA -0.137 62.940 63.100 -0.039 0.000 0.777 6 P CB 0.668 32.229 31.700 -0.232 0.000 0.875 7 T N -0.583 113.996 114.554 0.041 0.000 2.856 7 T HA 0.487 4.836 4.350 -0.001 0.000 0.292 7 T C -0.192 174.609 174.700 0.167 0.000 0.980 7 T CA -0.519 61.678 62.100 0.161 0.000 1.091 7 T CB 0.002 68.933 68.868 0.104 0.000 0.936 7 T HN 0.039 nan 8.240 nan 0.000 0.503 8 F N 2.057 122.026 119.950 0.031 0.000 2.411 8 F HA 0.643 5.169 4.527 -0.001 0.000 0.324 8 F C -0.044 175.840 175.800 0.139 0.000 1.086 8 F CA -1.091 56.922 58.000 0.021 0.000 1.028 8 F CB 1.238 40.213 39.000 -0.043 0.000 1.284 8 F HN 0.790 nan 8.300 nan 0.000 0.501 9 Y N -1.253 119.176 120.300 0.215 0.000 2.470 9 Y HA 0.790 5.340 4.550 -0.001 0.000 0.341 9 Y C -1.116 174.881 175.900 0.161 0.000 1.021 9 Y CA -1.754 56.430 58.100 0.139 0.000 1.025 9 Y CB 0.998 39.505 38.460 0.078 0.000 1.266 9 Y HN 0.473 nan 8.280 nan 0.000 0.448 10 R N 2.327 122.957 120.500 0.216 0.000 2.532 10 R HA 0.596 4.936 4.340 -0.001 0.000 0.272 10 R C -1.050 175.380 176.300 0.217 0.000 1.032 10 R CA -0.747 55.446 56.100 0.155 0.000 1.089 10 R CB 1.243 31.628 30.300 0.142 0.000 1.098 10 R HN 0.845 nan 8.270 nan 0.000 0.526 11 Q N 0.502 120.422 119.800 0.199 0.000 2.403 11 Q HA 0.125 4.465 4.340 -0.001 0.000 0.267 11 Q C -1.722 174.411 176.000 0.222 0.000 0.991 11 Q CA -0.506 55.424 55.803 0.212 0.000 0.906 11 Q CB 1.995 30.872 28.738 0.231 0.000 1.422 11 Q HN 0.667 nan 8.270 nan 0.000 0.400 12 E N 3.751 124.056 120.200 0.176 0.000 2.115 12 E HA 0.405 4.755 4.350 -0.001 0.000 0.282 12 E C -1.523 175.175 176.600 0.163 0.000 0.987 12 E CA -0.540 55.968 56.400 0.179 0.000 0.797 12 E CB 0.801 30.576 29.700 0.125 0.000 1.086 12 E HN 0.385 nan 8.360 nan 0.000 0.397 13 L N 5.095 126.457 121.223 0.231 0.000 2.372 13 L HA 0.297 4.636 4.340 -0.001 0.000 0.273 13 L C -0.350 176.636 176.870 0.193 0.000 0.989 13 L CA -0.146 54.787 54.840 0.155 0.000 0.841 13 L CB 0.901 42.965 42.059 0.009 0.000 1.225 13 L HN 0.730 nan 8.230 nan 0.000 0.414 14 N N 4.519 123.290 118.700 0.119 0.000 2.696 14 N HA -0.250 4.489 4.740 -0.001 0.000 0.256 14 N C 0.035 175.607 175.510 0.104 0.000 1.031 14 N CA 0.528 53.639 53.050 0.102 0.000 0.730 14 N CB -0.246 38.303 38.487 0.104 0.000 0.894 14 N HN 0.596 nan 8.380 nan 0.000 0.544 15 K N -4.256 116.200 120.400 0.093 0.000 3.606 15 K HA -0.215 4.104 4.320 -0.001 0.000 0.279 15 K C 0.526 177.174 176.600 0.080 0.000 1.137 15 K CA 2.222 58.552 56.287 0.072 0.000 1.058 15 K CB -2.055 30.471 32.500 0.044 0.000 1.343 15 K HN 0.750 nan 8.250 nan 0.000 0.462 16 T N -0.261 114.370 114.554 0.130 0.000 2.845 16 T HA 0.636 4.985 4.350 -0.001 0.000 0.288 16 T C 0.547 175.365 174.700 0.196 0.000 0.980 16 T CA -0.904 61.257 62.100 0.102 0.000 1.071 16 T CB 1.754 70.661 68.868 0.064 0.000 0.941 16 T HN 0.285 nan 8.240 nan 0.000 0.487 17 I N 3.466 124.082 120.570 0.077 0.000 2.441 17 I HA 0.478 4.648 4.170 -0.001 0.000 0.287 17 I C -1.330 174.876 176.117 0.149 0.000 1.049 17 I CA -1.037 60.352 61.300 0.148 0.000 1.381 17 I CB 0.398 38.449 38.000 0.085 0.000 1.409 17 I HN 0.732 nan 8.210 nan 0.000 0.523 18 W N 6.812 128.189 121.300 0.129 0.000 2.411 18 W HA 0.450 5.109 4.660 -0.001 0.000 0.317 18 W C -0.732 175.831 176.519 0.074 0.000 1.030 18 W CA -0.460 56.994 57.345 0.183 0.000 1.239 18 W CB 1.346 30.890 29.460 0.139 0.000 1.304 18 W HN 0.389 nan 8.180 nan 0.000 0.437 19 E N 3.395 123.775 120.200 0.301 0.000 2.141 19 E HA 0.454 4.804 4.350 -0.001 0.000 0.259 19 E C -0.673 175.936 176.600 0.016 0.000 0.883 19 E CA -0.809 55.665 56.400 0.123 0.000 0.744 19 E CB 1.647 31.444 29.700 0.162 0.000 1.150 19 E HN 0.287 nan 8.360 nan 0.000 0.420 20 V N 0.027 119.830 119.914 -0.187 0.000 3.040 20 V HA 0.653 4.772 4.120 -0.001 0.000 0.312 20 V C -2.892 172.794 176.094 -0.680 0.000 1.115 20 V CA -3.247 58.787 62.300 -0.444 0.000 0.998 20 V CB 1.936 33.583 31.823 -0.294 0.000 1.042 20 V HN 0.311 nan 8.190 nan 0.000 0.433 21 P HA 0.163 nan 4.420 nan 0.000 0.268 21 P C 0.724 177.866 177.300 -0.262 0.000 1.205 21 P CA 0.179 62.702 63.100 -0.961 0.000 0.771 21 P CB 0.381 31.491 31.700 -0.983 0.000 0.858 22 E N 4.028 124.200 120.200 -0.047 0.000 2.333 22 E HA -0.296 4.053 4.350 -0.001 0.000 0.200 22 E C 1.712 178.288 176.600 -0.040 0.000 1.010 22 E CA 0.687 57.156 56.400 0.115 0.000 0.841 22 E CB -0.470 29.234 29.700 0.007 0.000 0.757 22 E HN 0.355 nan 8.360 nan 0.000 0.508 23 R N 0.791 121.149 120.500 -0.236 0.000 2.103 23 R HA -0.157 4.182 4.340 -0.001 0.000 0.242 23 R C 0.002 176.032 176.300 -0.451 0.000 1.142 23 R CA 1.130 56.988 56.100 -0.404 0.000 0.960 23 R CB -0.224 29.691 30.300 -0.642 0.000 0.858 23 R HN 0.243 nan 8.270 nan 0.000 0.439 24 Y N 1.621 121.928 120.300 0.012 0.000 2.350 24 Y HA 0.245 4.795 4.550 -0.001 0.000 0.340 24 Y C 0.195 176.211 175.900 0.192 0.000 1.006 24 Y CA -0.706 57.439 58.100 0.075 0.000 1.166 24 Y CB 1.188 39.670 38.460 0.038 0.000 1.168 24 Y HN 0.061 nan 8.280 nan 0.000 0.502 25 Q N 1.402 121.373 119.800 0.284 0.000 2.359 25 Q HA 0.303 4.642 4.340 -0.001 0.000 0.275 25 Q C -0.347 175.776 176.000 0.206 0.000 1.082 25 Q CA -1.169 54.767 55.803 0.221 0.000 0.849 25 Q CB 1.719 30.534 28.738 0.129 0.000 1.377 25 Q HN 0.723 nan 8.270 nan 0.000 0.452 26 N N 0.010 118.781 118.700 0.119 0.000 2.714 26 N HA -0.184 4.556 4.740 -0.001 0.000 0.253 26 N C -0.935 174.613 175.510 0.064 0.000 1.024 26 N CA 0.365 53.457 53.050 0.071 0.000 0.726 26 N CB -1.449 37.062 38.487 0.039 0.000 0.908 26 N HN 0.425 nan 8.380 nan 0.000 0.542 27 L N -0.564 120.688 121.223 0.050 0.000 2.490 27 L HA 0.218 4.558 4.340 -0.001 0.000 0.274 27 L C 0.883 177.694 176.870 -0.099 0.000 1.201 27 L CA 0.399 55.199 54.840 -0.066 0.000 0.869 27 L CB 0.758 42.710 42.059 -0.179 0.000 1.123 27 L HN 0.296 nan 8.230 nan 0.000 0.484 28 S N 4.453 120.078 115.700 -0.124 0.000 2.736 28 S HA 0.455 4.925 4.470 -0.001 0.000 0.285 28 S C -2.584 171.953 174.600 -0.105 0.000 1.163 28 S CA -1.308 56.839 58.200 -0.088 0.000 1.025 28 S CB 1.661 64.843 63.200 -0.029 0.000 1.030 28 S HN 0.335 nan 8.310 nan 0.000 0.486 29 P HA 0.098 nan 4.420 nan 0.000 0.265 29 P C 0.608 177.912 177.300 0.007 0.000 1.193 29 P CA -0.122 62.951 63.100 -0.044 0.000 0.765 29 P CB 0.901 32.600 31.700 -0.002 0.000 0.823 30 V N -0.285 119.653 119.914 0.040 0.000 3.382 30 V HA 0.617 4.737 4.120 -0.001 0.000 0.296 30 V C 0.386 176.531 176.094 0.084 0.000 1.529 30 V CA 0.357 62.687 62.300 0.051 0.000 1.048 30 V CB 0.246 32.094 31.823 0.042 0.000 0.878 30 V HN 0.700 nan 8.190 nan 0.000 0.442 31 G N -0.483 108.390 108.800 0.122 0.000 2.596 31 G HA2 0.543 4.503 3.960 -0.001 0.000 0.300 31 G HA3 0.543 4.503 3.960 -0.001 0.000 0.300 31 G C -1.328 173.701 174.900 0.214 0.000 1.370 31 G CA 0.328 45.544 45.100 0.194 0.000 1.170 31 G HN 0.636 nan 8.290 nan 0.000 0.594 32 S N 0.291 116.127 115.700 0.226 0.000 2.548 32 S HA 0.927 5.396 4.470 -0.001 0.000 0.278 32 S C -0.009 174.554 174.600 -0.061 0.000 1.150 32 S CA 0.575 58.804 58.200 0.049 0.000 0.907 32 S CB 1.322 64.550 63.200 0.047 0.000 1.108 32 S HN 2.387 nan 8.310 nan 0.000 0.459 33 G N 1.451 109.984 108.800 -0.445 0.000 2.325 33 G HA2 0.565 4.525 3.960 -0.001 0.000 0.295 33 G HA3 0.565 4.525 3.960 -0.001 0.000 0.295 33 G C 0.415 174.952 174.900 -0.604 0.000 1.274 33 G CA 0.100 44.912 45.100 -0.480 0.000 0.857 33 G HN 1.308 nan 8.290 nan 0.000 0.499 34 A N -1.014 121.585 122.820 -0.369 0.000 2.119 34 A HA 0.214 4.533 4.320 -0.001 0.000 0.217 34 A C 1.851 179.249 177.584 -0.310 0.000 1.153 34 A CA 2.164 54.051 52.037 -0.250 0.000 0.692 34 A CB -0.836 18.107 19.000 -0.094 0.000 0.799 34 A HN 1.349 nan 8.150 nan 0.000 0.458 35 Y N -2.282 117.957 120.300 -0.102 0.000 2.544 35 Y HA 0.433 4.983 4.550 -0.001 0.000 0.286 35 Y C 0.927 176.733 175.900 -0.157 0.000 1.141 35 Y CA -0.364 57.654 58.100 -0.136 0.000 1.299 35 Y CB -0.650 37.745 38.460 -0.108 0.000 1.030 35 Y HN 0.484 nan 8.280 nan 0.000 0.543 36 G N -0.290 108.103 108.800 -0.678 0.000 2.331 36 G HA2 0.142 4.101 3.960 -0.001 0.000 0.402 36 G HA3 0.142 4.101 3.960 -0.001 0.000 0.402 36 G C -1.374 173.280 174.900 -0.411 0.000 1.275 36 G CA -0.596 44.242 45.100 -0.436 0.000 1.003 36 G HN 0.249 nan 8.290 nan 0.000 0.500 37 S N -1.056 114.534 115.700 -0.183 0.000 2.472 37 S HA 0.760 5.230 4.470 -0.001 0.000 0.303 37 S C -0.139 174.664 174.600 0.339 0.000 1.099 37 S CA -0.612 57.629 58.200 0.068 0.000 1.077 37 S CB 1.856 65.112 63.200 0.094 0.000 1.031 37 S HN 1.148 nan 8.310 nan 0.000 0.487 38 V N 2.038 122.195 119.914 0.405 0.000 2.540 38 V HA 0.530 4.650 4.120 -0.001 0.000 0.302 38 V C -0.398 175.826 176.094 0.217 0.000 1.035 38 V CA -0.615 61.908 62.300 0.371 0.000 0.873 38 V CB 1.479 33.451 31.823 0.249 0.000 0.992 38 V HN 1.015 nan 8.190 nan 0.000 0.428 39 C N 3.053 122.390 119.300 0.061 0.000 2.707 39 C HA 0.894 5.354 4.460 -0.001 0.000 0.313 39 C C 0.584 175.526 174.990 -0.080 0.000 1.209 39 C CA -0.725 58.187 59.018 -0.177 0.000 1.635 39 C CB 1.623 28.964 27.740 -0.666 0.000 2.206 39 C HN 1.024 nan 8.230 nan 0.000 0.485 40 A N 1.619 124.404 122.820 -0.058 0.000 2.304 40 A HA 0.904 5.224 4.320 -0.001 0.000 0.301 40 A C -0.233 177.356 177.584 0.008 0.000 1.132 40 A CA -0.012 52.026 52.037 0.000 0.000 0.819 40 A CB 0.592 19.605 19.000 0.023 0.000 1.094 40 A HN 1.568 nan 8.150 nan 0.000 0.492 41 A N 0.779 123.641 122.820 0.069 0.000 2.587 41 A HA 0.662 4.981 4.320 -0.001 0.000 0.293 41 A C -1.338 176.383 177.584 0.228 0.000 1.087 41 A CA -0.472 51.652 52.037 0.144 0.000 0.692 41 A CB 0.851 19.943 19.000 0.153 0.000 1.291 41 A HN 1.356 nan 8.150 nan 0.000 0.407 42 F N 1.907 121.928 119.950 0.117 0.000 2.371 42 F HA 0.418 4.945 4.527 -0.001 0.000 0.363 42 F C 0.042 175.910 175.800 0.113 0.000 1.122 42 F CA -0.529 57.528 58.000 0.095 0.000 1.129 42 F CB 0.833 39.861 39.000 0.047 0.000 1.173 42 F HN 0.548 nan 8.300 nan 0.000 0.489 43 D N 4.517 124.717 120.400 -0.333 0.000 2.402 43 D HA 0.017 4.657 4.640 -0.001 0.000 0.235 43 D C 1.396 177.364 176.300 -0.553 0.000 1.226 43 D CA 0.182 54.011 54.000 -0.285 0.000 0.918 43 D CB 0.988 41.732 40.800 -0.094 0.000 1.043 43 D HN 0.704 nan 8.370 nan 0.000 0.506 44 T N 1.092 115.476 114.554 -0.283 0.000 2.977 44 T HA -0.134 4.215 4.350 -0.001 0.000 0.271 44 T C 1.629 176.258 174.700 -0.117 0.000 1.105 44 T CA 0.786 62.845 62.100 -0.068 0.000 1.116 44 T CB 0.054 68.989 68.868 0.111 0.000 0.878 44 T HN 0.285 nan 8.240 nan 0.000 0.509 45 K N 1.019 121.307 120.400 -0.186 0.000 2.025 45 K HA -0.072 4.248 4.320 -0.001 0.000 0.207 45 K C 2.623 179.160 176.600 -0.106 0.000 1.049 45 K CA 1.872 58.081 56.287 -0.130 0.000 0.933 45 K CB -0.249 32.168 32.500 -0.138 0.000 0.714 45 K HN 0.667 nan 8.250 nan 0.000 0.438 46 T N -4.181 110.285 114.554 -0.148 0.000 3.022 46 T HA 0.194 4.544 4.350 -0.001 0.000 0.250 46 T C 1.283 175.900 174.700 -0.139 0.000 1.060 46 T CA 0.567 62.601 62.100 -0.110 0.000 1.013 46 T CB 0.811 69.631 68.868 -0.080 0.000 0.982 46 T HN 0.327 nan 8.240 nan 0.000 0.508 47 G N 1.406 110.031 108.800 -0.292 0.000 2.179 47 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.260 47 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.260 47 G C -0.116 174.546 174.900 -0.397 0.000 0.977 47 G CA 0.321 45.241 45.100 -0.300 0.000 0.641 47 G HN 0.650 nan 8.290 nan 0.000 0.533 48 L N 0.119 121.102 121.223 -0.402 0.000 2.331 48 L HA 0.623 4.962 4.340 -0.001 0.000 0.275 48 L C 1.024 177.769 176.870 -0.208 0.000 1.022 48 L CA -1.251 53.475 54.840 -0.191 0.000 0.812 48 L CB 1.234 43.268 42.059 -0.043 0.000 1.257 48 L HN 0.039 nan 8.230 nan 0.000 0.435 49 R N 1.352 121.849 120.500 -0.005 0.000 2.543 49 R HA 0.445 4.785 4.340 -0.001 0.000 0.277 49 R C -0.497 175.839 176.300 0.058 0.000 1.074 49 R CA -0.333 55.810 56.100 0.071 0.000 1.076 49 R CB 1.005 31.385 30.300 0.134 0.000 0.993 49 R HN 0.517 nan 8.270 nan 0.000 0.459 50 V N -1.520 118.435 119.914 0.069 0.000 3.141 50 V HA 0.880 4.999 4.120 -0.001 0.000 0.312 50 V C -0.627 175.490 176.094 0.038 0.000 1.157 50 V CA -1.324 61.007 62.300 0.053 0.000 1.041 50 V CB 2.010 33.862 31.823 0.049 0.000 1.071 50 V HN 0.806 nan 8.190 nan 0.000 0.441 51 A N 1.265 124.096 122.820 0.018 0.000 2.288 51 A HA 0.830 5.150 4.320 -0.001 0.000 0.320 51 A C -0.625 176.959 177.584 -0.001 0.000 1.217 51 A CA -0.608 51.441 52.037 0.020 0.000 0.840 51 A CB 1.095 20.114 19.000 0.031 0.000 1.179 51 A HN 1.258 nan 8.150 nan 0.000 0.504 52 V N 3.036 122.971 119.914 0.035 0.000 2.417 52 V HA 0.452 4.572 4.120 -0.001 0.000 0.291 52 V C 0.097 176.362 176.094 0.285 0.000 1.024 52 V CA -0.602 61.759 62.300 0.101 0.000 0.861 52 V CB 1.554 33.455 31.823 0.132 0.000 0.985 52 V HN 0.890 nan 8.190 nan 0.000 0.436 53 K N 4.454 124.961 120.400 0.178 0.000 2.358 53 K HA 0.458 4.777 4.320 -0.001 0.000 0.260 53 K C -0.573 175.977 176.600 -0.083 0.000 0.956 53 K CA -0.700 55.666 56.287 0.132 0.000 0.834 53 K CB 1.256 33.776 32.500 0.034 0.000 1.102 53 K HN 0.651 nan 8.250 nan 0.000 0.431 54 K N 6.775 126.982 120.400 -0.320 0.000 2.264 54 K HA 0.225 4.545 4.320 -0.001 0.000 0.277 54 K C -0.416 175.823 176.600 -0.601 0.000 1.067 54 K CA -0.540 55.242 56.287 -0.841 0.000 0.900 54 K CB 0.565 32.199 32.500 -1.443 0.000 1.124 54 K HN 0.633 nan 8.250 nan 0.000 0.469 55 L N 3.532 124.431 121.223 -0.539 0.000 2.490 55 L HA -0.037 4.303 4.340 -0.001 0.000 0.274 55 L C 1.515 178.123 176.870 -0.437 0.000 1.201 55 L CA -0.175 54.411 54.840 -0.423 0.000 0.869 55 L CB 0.912 42.729 42.059 -0.403 0.000 1.123 55 L HN 0.864 nan 8.230 nan 0.000 0.484 56 S N 2.590 118.075 115.700 -0.358 0.000 2.438 56 S HA -0.159 4.311 4.470 -0.001 0.000 0.288 56 S C 0.750 175.189 174.600 -0.269 0.000 1.264 56 S CA 1.133 59.158 58.200 -0.292 0.000 2.096 56 S CB -0.119 62.954 63.200 -0.213 0.000 0.979 56 S HN 0.588 nan 8.310 nan 0.000 0.376 57 R N 1.926 122.330 120.500 -0.161 0.000 2.664 57 R HA 0.248 4.588 4.340 -0.001 0.000 0.281 57 R C -2.065 174.135 176.300 -0.166 0.000 1.383 57 R CA -1.644 54.359 56.100 -0.162 0.000 1.563 57 R CB 0.956 31.186 30.300 -0.117 0.000 1.131 57 R HN 0.403 nan 8.270 nan 0.000 0.599 58 P HA -0.208 nan 4.420 nan 0.000 0.218 58 P C 0.135 176.879 177.300 -0.927 0.000 1.154 58 P CA 1.660 64.244 63.100 -0.860 0.000 0.872 58 P CB 0.133 31.011 31.700 -1.370 0.000 0.790 59 F N -0.955 118.944 119.950 -0.085 0.000 2.855 59 F HA 0.365 4.891 4.527 -0.001 0.000 0.317 59 F C 2.271 178.034 175.800 -0.062 0.000 1.169 59 F CA -0.683 57.282 58.000 -0.058 0.000 1.299 59 F CB -0.666 38.272 39.000 -0.103 0.000 0.962 59 F HN -0.095 nan 8.300 nan 0.000 0.506 60 Q N 0.972 120.741 119.800 -0.051 0.000 2.172 60 Q HA -0.023 4.317 4.340 -0.001 0.000 0.200 60 Q C 0.587 176.512 176.000 -0.124 0.000 0.964 60 Q CA 1.185 56.899 55.803 -0.148 0.000 0.855 60 Q CB 0.429 28.950 28.738 -0.362 0.000 0.918 60 Q HN 0.469 nan 8.270 nan 0.000 0.444 61 S N -2.528 113.122 115.700 -0.083 0.000 2.671 61 S HA 0.330 4.800 4.470 -0.001 0.000 0.277 61 S C 0.696 175.350 174.600 0.089 0.000 1.165 61 S CA -0.850 57.340 58.200 -0.016 0.000 0.822 61 S CB 0.118 63.269 63.200 -0.081 0.000 1.150 61 S HN 0.198 nan 8.310 nan 0.000 0.479 62 I N 0.806 121.440 120.570 0.106 0.000 2.226 62 I HA -0.131 4.038 4.170 -0.001 0.000 0.245 62 I C 1.839 177.990 176.117 0.057 0.000 1.100 62 I CA 1.041 62.441 61.300 0.167 0.000 1.374 62 I CB -0.328 37.791 38.000 0.199 0.000 1.057 62 I HN 0.581 nan 8.210 nan 0.000 0.413 63 I N 0.362 120.963 120.570 0.052 0.000 2.226 63 I HA -0.296 3.873 4.170 -0.001 0.000 0.245 63 I C 2.563 178.675 176.117 -0.007 0.000 1.100 63 I CA 1.879 63.185 61.300 0.009 0.000 1.374 63 I CB -1.616 36.416 38.000 0.053 0.000 1.057 63 I HN 0.272 nan 8.210 nan 0.000 0.413 64 H N 0.955 119.960 119.070 -0.107 0.000 2.293 64 H HA -0.024 4.532 4.556 -0.001 0.000 0.300 64 H C 2.291 177.514 175.328 -0.175 0.000 1.082 64 H CA 1.766 57.724 56.048 -0.150 0.000 1.308 64 H CB -0.392 29.277 29.762 -0.155 0.000 1.375 64 H HN 0.301 nan 8.280 nan 0.000 0.495 65 A N 0.823 123.674 122.820 0.050 0.000 1.892 65 A HA -0.279 4.040 4.320 -0.001 0.000 0.218 65 A C 2.255 179.758 177.584 -0.134 0.000 1.188 65 A CA 2.173 54.288 52.037 0.130 0.000 0.631 65 A CB -0.580 18.638 19.000 0.364 0.000 0.822 65 A HN 0.429 nan 8.150 nan 0.000 0.447 66 K N 0.006 120.070 120.400 -0.560 0.000 2.057 66 K HA -0.192 4.127 4.320 -0.001 0.000 0.207 66 K C 2.251 178.609 176.600 -0.404 0.000 1.049 66 K CA 1.546 57.234 56.287 -0.998 0.000 0.931 66 K CB -0.191 31.639 32.500 -1.117 0.000 0.714 66 K HN 0.653 nan 8.250 nan 0.000 0.440 67 R N -0.669 119.671 120.500 -0.266 0.000 2.189 67 R HA -0.001 4.339 4.340 -0.001 0.000 0.218 67 R C 1.718 177.913 176.300 -0.176 0.000 1.074 67 R CA 1.392 57.380 56.100 -0.187 0.000 0.991 67 R CB -0.467 29.717 30.300 -0.193 0.000 0.883 67 R HN 0.001 nan 8.270 nan 0.000 0.457 68 T N 0.832 115.281 114.554 -0.174 0.000 2.770 68 T HA -0.169 4.180 4.350 -0.001 0.000 0.263 68 T C 1.357 176.038 174.700 -0.032 0.000 1.039 68 T CA 1.342 63.352 62.100 -0.150 0.000 1.142 68 T CB -0.366 68.371 68.868 -0.219 0.000 0.868 68 T HN 0.378 nan 8.240 nan 0.000 0.435 69 Y N 2.060 122.303 120.300 -0.096 0.000 2.181 69 Y HA -0.141 4.408 4.550 -0.001 0.000 0.288 69 Y C 2.748 178.511 175.900 -0.229 0.000 1.146 69 Y CA 1.553 59.595 58.100 -0.096 0.000 1.164 69 Y CB -0.066 38.355 38.460 -0.066 0.000 0.982 69 Y HN -0.026 nan 8.280 nan 0.000 0.515 70 R N 0.661 121.015 120.500 -0.244 0.000 2.080 70 R HA -0.262 4.078 4.340 -0.001 0.000 0.236 70 R C 2.336 178.562 176.300 -0.124 0.000 1.137 70 R CA 2.208 58.217 56.100 -0.152 0.000 0.943 70 R CB -0.546 29.807 30.300 0.089 0.000 0.846 70 R HN 0.536 nan 8.270 nan 0.000 0.431 71 E N 0.347 120.464 120.200 -0.137 0.000 2.110 71 E HA -0.195 4.155 4.350 -0.001 0.000 0.193 71 E C 2.143 178.656 176.600 -0.145 0.000 0.988 71 E CA 0.948 57.257 56.400 -0.152 0.000 0.804 71 E CB -0.068 29.529 29.700 -0.171 0.000 0.745 71 E HN 0.431 nan 8.360 nan 0.000 0.458 72 L N 0.419 121.545 121.223 -0.161 0.000 2.027 72 L HA -0.181 4.158 4.340 -0.001 0.000 0.206 72 L C 2.624 179.419 176.870 -0.126 0.000 1.074 72 L CA 1.087 55.846 54.840 -0.134 0.000 0.745 72 L CB -0.206 41.795 42.059 -0.097 0.000 0.898 72 L HN 0.158 nan 8.230 nan 0.000 0.433 73 R N -0.074 120.277 120.500 -0.248 0.000 2.073 73 R HA -0.152 4.187 4.340 -0.001 0.000 0.234 73 R C 2.187 178.546 176.300 0.099 0.000 1.134 73 R CA 1.241 57.267 56.100 -0.123 0.000 0.952 73 R CB -1.048 29.060 30.300 -0.320 0.000 0.850 73 R HN 0.388 nan 8.270 nan 0.000 0.433 74 L N 0.636 121.902 121.223 0.072 0.000 1.971 74 L HA -0.218 4.121 4.340 -0.001 0.000 0.215 74 L C 2.550 179.478 176.870 0.096 0.000 1.072 74 L CA 1.449 56.316 54.840 0.044 0.000 0.758 74 L CB -0.584 41.483 42.059 0.014 0.000 0.889 74 L HN 0.140 nan 8.230 nan 0.000 0.433 75 L N -0.628 120.626 121.223 0.052 0.000 2.083 75 L HA -0.240 4.100 4.340 -0.001 0.000 0.209 75 L C 2.543 179.491 176.870 0.131 0.000 1.083 75 L CA 1.346 56.239 54.840 0.088 0.000 0.752 75 L CB -0.549 41.502 42.059 -0.013 0.000 0.899 75 L HN 0.258 nan 8.230 nan 0.000 0.433 76 K N -1.077 119.404 120.400 0.134 0.000 2.283 76 K HA -0.199 4.121 4.320 -0.001 0.000 0.202 76 K C 1.929 178.673 176.600 0.240 0.000 1.048 76 K CA 1.046 57.464 56.287 0.217 0.000 0.948 76 K CB -0.073 32.562 32.500 0.225 0.000 0.742 76 K HN 0.314 nan 8.250 nan 0.000 0.458 77 H N -0.264 118.868 119.070 0.104 0.000 2.486 77 H HA 0.154 4.710 4.556 -0.001 0.000 0.287 77 H C 0.194 175.590 175.328 0.114 0.000 1.010 77 H CA 0.221 56.320 56.048 0.086 0.000 1.324 77 H CB 0.394 30.134 29.762 -0.035 0.000 1.446 77 H HN -0.110 nan 8.280 nan 0.000 0.537 78 M N 1.832 121.537 119.600 0.174 0.000 2.268 78 M HA 0.120 4.599 4.480 -0.001 0.000 0.349 78 M C -0.697 175.667 176.300 0.107 0.000 1.485 78 M CA 0.834 56.257 55.300 0.205 0.000 1.094 78 M CB 0.340 33.073 32.600 0.223 0.000 1.843 78 M HN 0.182 nan 8.290 nan 0.000 0.460 79 K N 2.944 123.377 120.400 0.055 0.000 2.756 79 K HA 0.419 4.739 4.320 -0.001 0.000 0.218 79 K C -1.324 175.126 176.600 -0.249 0.000 1.057 79 K CA -0.328 55.932 56.287 -0.044 0.000 1.056 79 K CB 1.312 33.809 32.500 -0.005 0.000 1.235 79 K HN 0.699 nan 8.250 nan 0.000 0.547 80 H N 0.214 119.017 119.070 -0.444 0.000 3.079 80 H HA 0.058 4.613 4.556 -0.001 0.000 0.356 80 H C 0.504 175.635 175.328 -0.329 0.000 1.221 80 H CA -0.609 55.084 56.048 -0.591 0.000 1.185 80 H CB 1.429 30.439 29.762 -1.254 0.000 1.882 80 H HN 0.416 nan 8.280 nan 0.000 0.543 81 E N 2.291 122.188 120.200 -0.505 0.000 2.204 81 E HA -0.139 4.211 4.350 -0.001 0.000 0.194 81 E C -0.006 176.533 176.600 -0.102 0.000 0.989 81 E CA 1.170 57.416 56.400 -0.257 0.000 0.824 81 E CB -0.062 29.476 29.700 -0.269 0.000 0.756 81 E HN 0.622 nan 8.360 nan 0.000 0.477 82 N N 0.362 119.124 118.700 0.104 0.000 2.251 82 N HA 0.160 4.900 4.740 -0.001 0.000 0.217 82 N C -1.087 174.401 175.510 -0.037 0.000 1.124 82 N CA -0.134 52.928 53.050 0.019 0.000 0.843 82 N CB 1.377 39.852 38.487 -0.020 0.000 1.024 82 N HN -0.120 nan 8.380 nan 0.000 0.501 83 V N 1.350 121.246 119.914 -0.029 0.000 2.686 83 V HA 0.257 4.376 4.120 -0.001 0.000 0.306 83 V C -0.145 175.980 176.094 0.052 0.000 1.065 83 V CA -1.140 61.112 62.300 -0.080 0.000 0.894 83 V CB 2.514 34.170 31.823 -0.279 0.000 1.004 83 V HN 0.173 nan 8.190 nan 0.000 0.424 84 I N 3.796 124.478 120.570 0.185 0.000 2.741 84 I HA 0.437 4.607 4.170 -0.001 0.000 0.288 84 I C 0.674 176.933 176.117 0.237 0.000 1.192 84 I CA 0.860 62.293 61.300 0.221 0.000 1.426 84 I CB 0.364 38.495 38.000 0.219 0.000 1.367 84 I HN 0.773 nan 8.210 nan 0.000 0.563 85 G N 7.191 116.103 108.800 0.187 0.000 2.644 85 G HA2 0.459 4.419 3.960 -0.001 0.000 0.307 85 G HA3 0.459 4.419 3.960 -0.001 0.000 0.307 85 G C -1.101 173.853 174.900 0.091 0.000 1.250 85 G CA -0.932 44.261 45.100 0.154 0.000 0.996 85 G HN 0.615 nan 8.290 nan 0.000 0.489 86 L N 1.369 122.644 121.223 0.086 0.000 2.278 86 L HA 0.177 4.516 4.340 -0.001 0.000 0.287 86 L C 0.709 177.615 176.870 0.060 0.000 1.072 86 L CA -0.667 54.179 54.840 0.009 0.000 0.819 86 L CB 1.332 43.370 42.059 -0.035 0.000 1.176 86 L HN 0.368 nan 8.230 nan 0.000 0.435 87 L N 2.976 124.178 121.223 -0.035 0.000 2.202 87 L HA 0.217 4.557 4.340 -0.001 0.000 0.205 87 L C 0.381 177.333 176.870 0.137 0.000 1.083 87 L CA 1.240 56.097 54.840 0.028 0.000 0.790 87 L CB -0.308 41.691 42.059 -0.101 0.000 0.942 87 L HN 0.618 nan 8.230 nan 0.000 0.452 88 D N -2.721 117.621 120.400 -0.097 0.000 2.648 88 D HA 0.392 5.032 4.640 -0.001 0.000 0.244 88 D C -1.622 174.433 176.300 -0.408 0.000 1.244 88 D CA -0.210 53.706 54.000 -0.141 0.000 0.772 88 D CB 2.035 42.978 40.800 0.240 0.000 1.379 88 D HN -0.282 nan 8.370 nan 0.000 0.428 89 V N 2.923 122.593 119.914 -0.406 0.000 2.777 89 V HA 0.884 5.004 4.120 -0.001 0.000 0.306 89 V C -1.702 174.395 176.094 0.005 0.000 1.112 89 V CA -0.461 61.638 62.300 -0.336 0.000 0.917 89 V CB 1.198 32.769 31.823 -0.420 0.000 1.018 89 V HN 0.552 nan 8.190 nan 0.000 0.426 90 F N 2.539 122.573 119.950 0.139 0.000 2.711 90 F HA 0.929 5.456 4.527 -0.001 0.000 0.313 90 F C -0.758 175.286 175.800 0.407 0.000 1.141 90 F CA -0.611 57.539 58.000 0.249 0.000 0.941 90 F CB 1.697 40.831 39.000 0.224 0.000 1.349 90 F HN 0.587 nan 8.300 nan 0.000 0.464 91 T N 0.407 115.429 114.554 0.781 0.000 2.956 91 T HA 0.516 4.865 4.350 -0.001 0.000 0.312 91 T C -2.630 172.336 174.700 0.442 0.000 1.151 91 T CA -1.610 60.903 62.100 0.688 0.000 1.024 91 T CB 1.955 71.221 68.868 0.664 0.000 1.140 91 T HN 0.451 nan 8.240 nan 0.000 0.473 92 P HA 0.211 nan 4.420 nan 0.000 0.226 92 P C 0.117 177.275 177.300 -0.236 0.000 1.153 92 P CA 0.221 63.006 63.100 -0.524 0.000 0.777 92 P CB 0.003 31.541 31.700 -0.270 0.000 0.794 93 A N 0.274 123.138 122.820 0.074 0.000 2.462 93 A HA 0.126 4.446 4.320 -0.001 0.000 0.243 93 A C 1.375 179.031 177.584 0.120 0.000 1.076 93 A CA 0.093 52.203 52.037 0.122 0.000 0.773 93 A CB 0.191 19.351 19.000 0.267 0.000 1.010 93 A HN -0.108 nan 8.150 nan 0.000 0.493 94 R N 0.279 120.827 120.500 0.080 0.000 2.312 94 R HA 0.118 4.457 4.340 -0.001 0.000 0.205 94 R C 0.052 176.430 176.300 0.130 0.000 0.904 94 R CA 1.055 57.212 56.100 0.095 0.000 1.052 94 R CB -0.353 29.978 30.300 0.052 0.000 1.014 94 R HN 0.927 nan 8.270 nan 0.000 0.503 95 S N -1.601 114.155 115.700 0.092 0.000 2.607 95 S HA 0.201 4.671 4.470 -0.001 0.000 0.273 95 S C 0.626 175.037 174.600 -0.315 0.000 1.148 95 S CA -0.872 57.334 58.200 0.009 0.000 0.833 95 S CB 1.010 64.202 63.200 -0.012 0.000 1.130 95 S HN -0.060 nan 8.310 nan 0.000 0.470 96 L N 0.919 121.784 121.223 -0.598 0.000 2.131 96 L HA -0.045 4.294 4.340 -0.001 0.000 0.210 96 L C 1.886 178.553 176.870 -0.339 0.000 1.092 96 L CA 2.290 56.599 54.840 -0.885 0.000 0.759 96 L CB -1.530 40.180 42.059 -0.583 0.000 0.903 96 L HN 0.905 nan 8.230 nan 0.000 0.435 97 E N 0.438 120.523 120.200 -0.190 0.000 2.077 97 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 97 E C 1.951 178.521 176.600 -0.050 0.000 0.989 97 E CA 1.586 57.928 56.400 -0.096 0.000 0.800 97 E CB -0.126 29.537 29.700 -0.061 0.000 0.746 97 E HN 0.591 nan 8.360 nan 0.000 0.452 98 E N -0.400 119.783 120.200 -0.027 0.000 2.474 98 E HA 0.011 4.361 4.350 -0.001 0.000 0.194 98 E C -0.290 176.376 176.600 0.110 0.000 1.041 98 E CA -0.410 56.006 56.400 0.028 0.000 0.874 98 E CB 0.073 29.792 29.700 0.031 0.000 0.914 98 E HN 0.118 nan 8.360 nan 0.000 0.498 99 F N 2.170 122.045 119.950 -0.126 0.000 2.518 99 F HA 0.006 4.532 4.527 -0.001 0.000 0.375 99 F C 0.813 176.643 175.800 0.050 0.000 1.097 99 F CA 0.414 58.376 58.000 -0.063 0.000 1.108 99 F CB -0.093 38.734 39.000 -0.288 0.000 1.078 99 F HN -0.126 nan 8.300 nan 0.000 0.564 100 N N 2.829 121.568 118.700 0.065 0.000 2.011 100 N HA 0.013 4.752 4.740 -0.001 0.000 0.228 100 N C -1.095 174.355 175.510 -0.100 0.000 1.378 100 N CA -0.010 53.034 53.050 -0.010 0.000 0.852 100 N CB 0.563 39.063 38.487 0.022 0.000 1.111 100 N HN 0.501 nan 8.380 nan 0.000 0.497 101 D N 0.980 121.360 120.400 -0.033 0.000 2.619 101 D HA 0.364 5.004 4.640 -0.001 0.000 0.241 101 D C -0.847 175.463 176.300 0.017 0.000 1.087 101 D CA -0.298 53.641 54.000 -0.100 0.000 0.851 101 D CB 3.405 44.207 40.800 0.004 0.000 1.474 101 D HN -0.225 nan 8.370 nan 0.000 0.478 102 V N 2.438 122.216 119.914 -0.225 0.000 2.577 102 V HA 0.339 4.459 4.120 -0.001 0.000 0.303 102 V C -1.279 174.593 176.094 -0.370 0.000 1.042 102 V CA -0.717 61.530 62.300 -0.087 0.000 0.872 102 V CB 1.372 33.142 31.823 -0.090 0.000 0.998 102 V HN 0.422 nan 8.190 nan 0.000 0.423 103 Y N 4.654 124.737 120.300 -0.362 0.000 2.393 103 Y HA 0.745 5.294 4.550 -0.001 0.000 0.341 103 Y C -0.116 175.402 175.900 -0.636 0.000 0.988 103 Y CA -0.784 56.950 58.100 -0.610 0.000 1.078 103 Y CB 1.865 39.635 38.460 -1.151 0.000 1.203 103 Y HN 0.425 nan 8.280 nan 0.000 0.453 104 L N 3.739 124.791 121.223 -0.284 0.000 2.346 104 L HA 0.821 5.160 4.340 -0.001 0.000 0.274 104 L C -1.025 175.721 176.870 -0.207 0.000 1.007 104 L CA -1.154 53.530 54.840 -0.259 0.000 0.818 104 L CB 1.871 43.815 42.059 -0.192 0.000 1.284 104 L HN 0.294 nan 8.230 nan 0.000 0.424 105 V N 1.091 120.879 119.914 -0.210 0.000 2.656 105 V HA 0.727 4.846 4.120 -0.001 0.000 0.307 105 V C -0.163 175.858 176.094 -0.122 0.000 1.051 105 V CA -0.329 61.875 62.300 -0.159 0.000 0.893 105 V CB 1.985 33.703 31.823 -0.175 0.000 0.999 105 V HN 0.876 nan 8.190 nan 0.000 0.426 106 T N 1.492 115.992 114.554 -0.089 0.000 2.754 106 T HA 0.500 4.849 4.350 -0.001 0.000 0.296 106 T C -0.854 173.812 174.700 -0.057 0.000 1.205 106 T CA -0.570 61.477 62.100 -0.087 0.000 1.009 106 T CB 1.154 70.017 68.868 -0.008 0.000 1.368 106 T HN 0.790 nan 8.240 nan 0.000 0.509 107 H N 0.465 119.548 119.070 0.022 0.000 2.871 107 H HA 0.430 4.986 4.556 -0.001 0.000 0.355 107 H C -0.213 175.125 175.328 0.016 0.000 1.092 107 H CA -0.007 56.053 56.048 0.020 0.000 1.420 107 H CB 0.413 30.186 29.762 0.017 0.000 1.400 107 H HN 0.226 nan 8.280 nan 0.000 0.604 108 L N 3.453 124.769 121.223 0.154 0.000 2.294 108 L HA 0.140 4.479 4.340 -0.001 0.000 0.283 108 L C 0.370 177.285 176.870 0.075 0.000 1.015 108 L CA -0.240 54.654 54.840 0.090 0.000 0.831 108 L CB 0.910 43.013 42.059 0.073 0.000 1.217 108 L HN 0.732 nan 8.230 nan 0.000 0.420 109 M N 2.656 122.285 119.600 0.049 0.000 2.334 109 M HA 0.270 4.750 4.480 -0.001 0.000 0.266 109 M C 1.446 177.759 176.300 0.022 0.000 1.082 109 M CA 1.193 56.507 55.300 0.023 0.000 1.141 109 M CB -0.590 32.011 32.600 0.002 0.000 1.380 109 M HN 0.891 nan 8.290 nan 0.000 0.440 110 G N -0.362 108.452 108.800 0.024 0.000 2.796 110 G HA2 -0.007 3.952 3.960 -0.001 0.000 0.198 110 G HA3 -0.007 3.952 3.960 -0.001 0.000 0.198 110 G C 0.130 175.039 174.900 0.015 0.000 1.062 110 G CA 0.064 45.178 45.100 0.023 0.000 0.752 110 G HN 0.800 nan 8.290 nan 0.000 0.487 111 A N -0.102 122.722 122.820 0.006 0.000 2.593 111 A HA 0.747 5.067 4.320 -0.001 0.000 0.290 111 A C -1.084 176.494 177.584 -0.010 0.000 1.126 111 A CA 0.490 52.527 52.037 -0.000 0.000 0.695 111 A CB 1.296 20.295 19.000 -0.002 0.000 1.290 111 A HN 1.008 nan 8.150 nan 0.000 0.414 112 D N -0.846 119.546 120.400 -0.014 0.000 2.506 112 D HA 0.455 5.095 4.640 -0.001 0.000 0.254 112 D C 0.784 177.066 176.300 -0.031 0.000 1.089 112 D CA -0.667 53.316 54.000 -0.027 0.000 1.050 112 D CB 0.476 41.258 40.800 -0.029 0.000 1.221 112 D HN 0.318 nan 8.370 nan 0.000 0.589 113 L N 0.650 121.845 121.223 -0.046 0.000 2.083 113 L HA -0.076 4.264 4.340 -0.001 0.000 0.209 113 L C 1.427 178.283 176.870 -0.023 0.000 1.083 113 L CA 1.907 56.720 54.840 -0.045 0.000 0.752 113 L CB -1.300 40.718 42.059 -0.069 0.000 0.899 113 L HN 0.515 nan 8.230 nan 0.000 0.433 114 N N -0.723 117.970 118.700 -0.011 0.000 2.104 114 N HA -0.203 4.536 4.740 -0.001 0.000 0.190 114 N C 1.467 176.985 175.510 0.014 0.000 1.024 114 N CA 1.396 54.456 53.050 0.016 0.000 0.853 114 N CB -0.174 38.335 38.487 0.036 0.000 1.008 114 N HN 0.396 nan 8.380 nan 0.000 0.424 115 N N 0.977 119.681 118.700 0.007 0.000 2.120 115 N HA -0.083 4.657 4.740 -0.001 0.000 0.188 115 N C 1.597 177.107 175.510 0.000 0.000 1.024 115 N CA 0.737 53.792 53.050 0.007 0.000 0.852 115 N CB -0.297 38.193 38.487 0.005 0.000 1.003 115 N HN 0.215 nan 8.380 nan 0.000 0.424 116 I N 0.752 121.316 120.570 -0.010 0.000 2.127 116 I HA -0.196 3.974 4.170 -0.001 0.000 0.241 116 I C 2.146 178.255 176.117 -0.015 0.000 1.075 116 I CA 0.951 62.238 61.300 -0.021 0.000 1.334 116 I CB -1.089 36.888 38.000 -0.038 0.000 1.040 116 I HN -0.074 nan 8.210 nan 0.000 0.405 117 V N 0.807 120.718 119.914 -0.005 0.000 2.407 117 V HA -0.271 3.849 4.120 -0.001 0.000 0.248 117 V C 2.588 178.689 176.094 0.012 0.000 1.055 117 V CA 1.588 63.892 62.300 0.007 0.000 1.049 117 V CB -0.755 31.077 31.823 0.015 0.000 0.662 117 V HN 0.408 nan 8.190 nan 0.000 0.455 118 K N -0.636 119.772 120.400 0.013 0.000 2.063 118 K HA -0.216 4.104 4.320 -0.001 0.000 0.208 118 K C 2.100 178.708 176.600 0.013 0.000 1.048 118 K CA 2.149 58.446 56.287 0.016 0.000 0.928 118 K CB -0.233 32.278 32.500 0.019 0.000 0.713 118 K HN 0.574 nan 8.250 nan 0.000 0.442 119 C N 0.268 119.574 119.300 0.009 0.000 2.504 119 C HA 0.084 4.544 4.460 -0.001 0.000 0.279 119 C C 0.582 175.578 174.990 0.010 0.000 1.358 119 C CA -0.366 58.657 59.018 0.009 0.000 1.747 119 C CB -0.399 27.344 27.740 0.005 0.000 2.037 119 C HN 0.458 nan 8.230 nan 0.000 0.503 120 Q N 0.873 120.677 119.800 0.007 0.000 2.375 120 Q HA 0.398 4.738 4.340 -0.001 0.000 0.271 120 Q C -1.033 174.986 176.000 0.031 0.000 1.074 120 Q CA -0.472 55.340 55.803 0.015 0.000 0.808 120 Q CB 1.961 30.697 28.738 -0.004 0.000 1.327 120 Q HN 0.244 nan 8.270 nan 0.000 0.441 121 K N 3.455 123.887 120.400 0.053 0.000 2.310 121 K HA 0.235 4.554 4.320 -0.001 0.000 0.290 121 K C -0.683 175.992 176.600 0.125 0.000 1.077 121 K CA -0.298 56.030 56.287 0.068 0.000 0.922 121 K CB 0.331 32.865 32.500 0.056 0.000 1.057 121 K HN 0.597 nan 8.250 nan 0.000 0.479 122 L N 3.971 125.275 121.223 0.135 0.000 2.455 122 L HA 0.059 4.399 4.340 -0.001 0.000 0.272 122 L C 0.625 177.625 176.870 0.217 0.000 1.174 122 L CA 0.040 55.028 54.840 0.246 0.000 0.869 122 L CB 0.774 42.939 42.059 0.177 0.000 1.130 122 L HN 0.703 nan 8.230 nan 0.000 0.474 123 T N 0.829 115.523 114.554 0.233 0.000 2.874 123 T HA 0.003 4.353 4.350 -0.001 0.000 0.281 123 T C 0.868 175.592 174.700 0.040 0.000 0.994 123 T CA -0.448 61.657 62.100 0.009 0.000 1.015 123 T CB 1.478 70.208 68.868 -0.230 0.000 1.028 123 T HN 0.666 nan 8.240 nan 0.000 0.523 124 D N 0.584 121.009 120.400 0.041 0.000 2.149 124 D HA -0.140 4.500 4.640 -0.001 0.000 0.198 124 D C 1.649 178.005 176.300 0.094 0.000 0.990 124 D CA 1.306 55.369 54.000 0.104 0.000 0.839 124 D CB -0.021 40.842 40.800 0.106 0.000 0.948 124 D HN 0.621 nan 8.370 nan 0.000 0.460 125 D N -1.605 118.797 120.400 0.004 0.000 2.178 125 D HA -0.165 4.475 4.640 -0.001 0.000 0.202 125 D C 1.727 178.113 176.300 0.142 0.000 0.974 125 D CA 0.945 54.968 54.000 0.037 0.000 0.841 125 D CB 0.019 40.795 40.800 -0.040 0.000 0.953 125 D HN 0.280 nan 8.370 nan 0.000 0.478 126 H N -0.552 118.605 119.070 0.146 0.000 2.357 126 H HA -0.032 4.524 4.556 -0.001 0.000 0.301 126 H C 2.332 177.759 175.328 0.164 0.000 1.082 126 H CA 1.047 57.193 56.048 0.163 0.000 1.342 126 H CB -0.565 29.268 29.762 0.118 0.000 1.389 126 H HN 0.096 nan 8.280 nan 0.000 0.511 127 V N 1.742 121.827 119.914 0.284 0.000 2.287 127 V HA -0.295 3.825 4.120 -0.001 0.000 0.248 127 V C 2.404 178.682 176.094 0.307 0.000 1.053 127 V CA 2.121 64.577 62.300 0.260 0.000 1.027 127 V CB -0.569 31.412 31.823 0.264 0.000 0.646 127 V HN 0.516 nan 8.190 nan 0.000 0.447 128 Q N -0.745 119.197 119.800 0.237 0.000 2.050 128 Q HA -0.233 4.107 4.340 -0.001 0.000 0.202 128 Q C 2.236 178.371 176.000 0.225 0.000 0.980 128 Q CA 1.949 57.870 55.803 0.198 0.000 0.840 128 Q CB -0.525 28.135 28.738 -0.132 0.000 0.898 128 Q HN 0.571 nan 8.270 nan 0.000 0.424 129 F N 1.801 121.617 119.950 -0.224 0.000 2.102 129 F HA -0.165 4.362 4.527 -0.001 0.000 0.298 129 F C 1.736 177.447 175.800 -0.149 0.000 1.105 129 F CA 0.951 58.641 58.000 -0.516 0.000 1.239 129 F CB -0.262 38.501 39.000 -0.395 0.000 0.991 129 F HN -0.032 nan 8.300 nan 0.000 0.474 130 L N 0.176 121.333 121.223 -0.109 0.000 1.994 130 L HA -0.228 4.112 4.340 -0.001 0.000 0.208 130 L C 2.461 179.244 176.870 -0.144 0.000 1.071 130 L CA 1.347 56.071 54.840 -0.193 0.000 0.745 130 L CB -1.369 40.658 42.059 -0.053 0.000 0.892 130 L HN 0.094 nan 8.230 nan 0.000 0.431 131 I N -1.661 118.929 120.570 0.032 0.000 2.315 131 I HA -0.309 3.861 4.170 -0.001 0.000 0.248 131 I C 2.495 178.506 176.117 -0.176 0.000 1.117 131 I CA 1.213 62.545 61.300 0.054 0.000 1.404 131 I CB -1.334 36.865 38.000 0.332 0.000 1.071 131 I HN 0.299 nan 8.210 nan 0.000 0.419 132 Y N 2.243 122.320 120.300 -0.372 0.000 2.128 132 Y HA -0.286 4.263 4.550 -0.001 0.000 0.284 132 Y C 2.720 178.344 175.900 -0.460 0.000 1.154 132 Y CA 1.953 59.599 58.100 -0.757 0.000 1.149 132 Y CB -0.381 37.751 38.460 -0.546 0.000 0.976 132 Y HN 0.228 nan 8.280 nan 0.000 0.505 133 Q N -0.083 119.415 119.800 -0.504 0.000 2.124 133 Q HA -0.162 4.177 4.340 -0.001 0.000 0.202 133 Q C 2.347 178.111 176.000 -0.393 0.000 0.977 133 Q CA 2.021 57.541 55.803 -0.470 0.000 0.850 133 Q CB -0.185 28.280 28.738 -0.455 0.000 0.901 133 Q HN 0.575 nan 8.270 nan 0.000 0.429 134 I N 0.549 120.921 120.570 -0.331 0.000 2.179 134 I HA -0.304 3.865 4.170 -0.001 0.000 0.242 134 I C 2.144 178.083 176.117 -0.296 0.000 1.088 134 I CA 1.160 62.306 61.300 -0.257 0.000 1.357 134 I CB -0.281 37.607 38.000 -0.186 0.000 1.051 134 I HN 0.209 nan 8.210 nan 0.000 0.409 135 L N 0.156 121.166 121.223 -0.355 0.000 2.083 135 L HA -0.204 4.136 4.340 -0.001 0.000 0.209 135 L C 2.768 179.406 176.870 -0.386 0.000 1.083 135 L CA 1.243 55.874 54.840 -0.348 0.000 0.752 135 L CB -0.581 41.246 42.059 -0.386 0.000 0.899 135 L HN 0.226 nan 8.230 nan 0.000 0.433 136 R N 0.274 120.469 120.500 -0.508 0.000 2.075 136 R HA -0.126 4.214 4.340 -0.001 0.000 0.232 136 R C 2.287 178.396 176.300 -0.317 0.000 1.126 136 R CA 1.451 57.312 56.100 -0.399 0.000 0.963 136 R CB -0.436 29.570 30.300 -0.490 0.000 0.858 136 R HN 0.363 nan 8.270 nan 0.000 0.435 137 G N 0.776 109.366 108.800 -0.350 0.000 2.408 137 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.217 137 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.217 137 G C 1.214 175.857 174.900 -0.429 0.000 1.150 137 G CA 0.299 45.111 45.100 -0.480 0.000 0.776 137 G HN 0.174 nan 8.290 nan 0.000 0.542 138 L N 0.824 121.811 121.223 -0.392 0.000 2.083 138 L HA 0.038 4.378 4.340 -0.001 0.000 0.209 138 L C 2.691 179.252 176.870 -0.516 0.000 1.083 138 L CA 1.827 56.347 54.840 -0.535 0.000 0.752 138 L CB -0.598 41.160 42.059 -0.503 0.000 0.899 138 L HN 0.281 nan 8.230 nan 0.000 0.433 139 K N -1.570 118.653 120.400 -0.295 0.000 2.063 139 K HA -0.278 4.041 4.320 -0.001 0.000 0.208 139 K C 2.343 178.880 176.600 -0.104 0.000 1.048 139 K CA 1.746 57.953 56.287 -0.133 0.000 0.928 139 K CB -0.393 32.065 32.500 -0.071 0.000 0.713 139 K HN 0.258 nan 8.250 nan 0.000 0.442 140 Y N 2.206 122.316 120.300 -0.317 0.000 2.089 140 Y HA -0.243 4.307 4.550 -0.001 0.000 0.282 140 Y C 2.041 177.801 175.900 -0.233 0.000 1.139 140 Y CA 2.209 60.125 58.100 -0.307 0.000 1.123 140 Y CB -0.363 37.708 38.460 -0.648 0.000 0.980 140 Y HN 0.199 nan 8.280 nan 0.000 0.493 141 I N -2.047 118.360 120.570 -0.271 0.000 2.226 141 I HA -0.303 3.867 4.170 -0.001 0.000 0.245 141 I C 2.059 178.132 176.117 -0.073 0.000 1.100 141 I CA 2.137 63.274 61.300 -0.272 0.000 1.374 141 I CB -1.039 36.774 38.000 -0.311 0.000 1.057 141 I HN 0.266 nan 8.210 nan 0.000 0.413 142 H N 1.365 120.364 119.070 -0.118 0.000 2.421 142 H HA -0.117 4.439 4.556 -0.001 0.000 0.298 142 H C 2.648 177.941 175.328 -0.060 0.000 1.087 142 H CA 1.246 57.263 56.048 -0.053 0.000 1.330 142 H CB 0.046 29.794 29.762 -0.024 0.000 1.388 142 H HN 0.601 nan 8.280 nan 0.000 0.526 143 S N 0.623 116.333 115.700 0.015 0.000 2.423 143 S HA -0.043 4.427 4.470 -0.001 0.000 0.231 143 S C 2.054 176.633 174.600 -0.036 0.000 1.014 143 S CA 0.626 58.812 58.200 -0.024 0.000 0.965 143 S CB 0.023 63.183 63.200 -0.066 0.000 0.785 143 S HN 0.395 nan 8.310 nan 0.000 0.495 144 A N 0.824 123.598 122.820 -0.077 0.000 2.302 144 A HA 0.269 4.588 4.320 -0.001 0.000 0.219 144 A C 0.753 178.391 177.584 0.090 0.000 1.243 144 A CA 0.414 52.451 52.037 0.001 0.000 0.856 144 A CB -0.581 18.372 19.000 -0.079 0.000 0.893 144 A HN 0.432 nan 8.150 nan 0.000 0.491 145 D N -0.828 119.608 120.400 0.061 0.000 2.800 145 D HA -0.142 4.498 4.640 -0.001 0.000 0.232 145 D C -0.485 175.876 176.300 0.101 0.000 1.137 145 D CA 0.844 54.883 54.000 0.066 0.000 0.718 145 D CB -1.273 39.555 40.800 0.048 0.000 1.084 145 D HN 0.527 nan 8.370 nan 0.000 0.432 146 I N 0.798 121.441 120.570 0.121 0.000 2.530 146 I HA 0.461 4.631 4.170 -0.001 0.000 0.297 146 I C 0.660 176.907 176.117 0.215 0.000 1.011 146 I CA -0.901 60.496 61.300 0.162 0.000 1.107 146 I CB 1.841 39.929 38.000 0.147 0.000 1.285 146 I HN -0.113 nan 8.210 nan 0.000 0.436 147 I N 3.941 124.640 120.570 0.214 0.000 2.509 147 I HA 0.234 4.404 4.170 -0.001 0.000 0.293 147 I C 0.741 177.021 176.117 0.273 0.000 1.020 147 I CA -0.547 60.910 61.300 0.261 0.000 1.088 147 I CB 2.136 40.256 38.000 0.200 0.000 1.267 147 I HN 0.683 nan 8.210 nan 0.000 0.430 148 H N 6.371 125.595 119.070 0.257 0.000 2.276 148 H HA -0.114 4.441 4.556 -0.001 0.000 0.301 148 H C 1.298 176.716 175.328 0.151 0.000 1.073 148 H CA 2.483 58.666 56.048 0.224 0.000 1.311 148 H CB 0.274 30.146 29.762 0.184 0.000 1.379 148 H HN 0.654 nan 8.280 nan 0.000 0.494 149 R N -0.916 119.809 120.500 0.375 0.000 3.977 149 R HA -0.211 4.128 4.340 -0.001 0.000 0.428 149 R C -0.603 175.827 176.300 0.217 0.000 1.079 149 R CA 1.583 57.818 56.100 0.224 0.000 1.269 149 R CB -2.476 27.926 30.300 0.170 0.000 1.856 149 R HN 0.484 nan 8.270 nan 0.000 0.551 150 D N 0.247 120.868 120.400 0.368 0.000 2.914 150 D HA 0.295 4.935 4.640 -0.001 0.000 0.349 150 D C -0.397 175.781 176.300 -0.204 0.000 1.540 150 D CA -0.419 53.674 54.000 0.154 0.000 0.778 150 D CB 0.343 41.263 40.800 0.199 0.000 1.213 150 D HN 0.286 nan 8.370 nan 0.000 0.451 151 L N 1.926 122.909 121.223 -0.400 0.000 2.462 151 L HA 0.210 4.550 4.340 -0.001 0.000 0.272 151 L C 0.168 176.832 176.870 -0.344 0.000 1.166 151 L CA 0.726 55.210 54.840 -0.595 0.000 0.880 151 L CB 0.213 42.075 42.059 -0.328 0.000 1.142 151 L HN 0.186 nan 8.230 nan 0.000 0.473 152 K N 2.581 122.728 120.400 -0.422 0.000 2.642 152 K HA 0.374 4.694 4.320 -0.001 0.000 0.290 152 K C -2.769 173.562 176.600 -0.449 0.000 1.006 152 K CA -1.460 54.459 56.287 -0.613 0.000 0.869 152 K CB 1.042 33.290 32.500 -0.420 0.000 1.499 152 K HN -0.037 nan 8.250 nan 0.000 0.403 153 P HA -0.274 nan 4.420 nan 0.000 0.217 153 P C 1.124 178.336 177.300 -0.146 0.000 1.151 153 P CA 2.116 65.071 63.100 -0.242 0.000 0.849 153 P CB 0.063 31.662 31.700 -0.167 0.000 0.787 154 S N -2.547 113.078 115.700 -0.125 0.000 2.555 154 S HA -0.015 4.454 4.470 -0.001 0.000 0.230 154 S C 1.422 175.969 174.600 -0.088 0.000 0.978 154 S CA 0.671 58.824 58.200 -0.079 0.000 0.934 154 S CB -0.852 62.317 63.200 -0.052 0.000 0.766 154 S HN 0.067 nan 8.310 nan 0.000 0.533 155 N N 1.061 119.694 118.700 -0.111 0.000 2.251 155 N HA 0.366 5.106 4.740 -0.001 0.000 0.217 155 N C -0.941 174.542 175.510 -0.045 0.000 1.124 155 N CA 0.085 53.097 53.050 -0.064 0.000 0.843 155 N CB 0.410 38.858 38.487 -0.064 0.000 1.024 155 N HN 0.461 nan 8.380 nan 0.000 0.501 156 L N 0.871 122.050 121.223 -0.074 0.000 2.388 156 L HA 0.535 4.874 4.340 -0.001 0.000 0.267 156 L C -0.179 176.657 176.870 -0.056 0.000 0.995 156 L CA -0.815 53.983 54.840 -0.069 0.000 0.864 156 L CB 1.533 43.529 42.059 -0.106 0.000 1.216 156 L HN -0.111 nan 8.230 nan 0.000 0.430 157 A N 3.834 126.632 122.820 -0.036 0.000 2.409 157 A HA 0.651 4.971 4.320 -0.001 0.000 0.267 157 A C -0.217 177.341 177.584 -0.045 0.000 1.127 157 A CA -0.207 51.812 52.037 -0.029 0.000 0.795 157 A CB 0.548 19.544 19.000 -0.007 0.000 1.061 157 A HN 0.411 nan 8.150 nan 0.000 0.502 158 V N 4.436 124.326 119.914 -0.040 0.000 2.531 158 V HA 0.315 4.434 4.120 -0.001 0.000 0.301 158 V C -0.174 175.905 176.094 -0.024 0.000 1.034 158 V CA -1.049 61.224 62.300 -0.045 0.000 0.865 158 V CB 1.637 33.427 31.823 -0.054 0.000 0.995 158 V HN 1.078 nan 8.190 nan 0.000 0.424 159 N N 2.777 121.466 118.700 -0.017 0.000 2.413 159 N HA 0.200 4.939 4.740 -0.001 0.000 0.266 159 N C 0.547 176.063 175.510 0.010 0.000 1.238 159 N CA -0.650 52.400 53.050 -0.000 0.000 0.972 159 N CB 0.565 39.052 38.487 0.000 0.000 1.210 159 N HN 0.618 nan 8.380 nan 0.000 0.547 160 E N -1.350 118.860 120.200 0.016 0.000 2.463 160 E HA -0.101 4.249 4.350 -0.001 0.000 0.201 160 E C -0.324 176.296 176.600 0.032 0.000 1.045 160 E CA 0.746 57.157 56.400 0.019 0.000 0.872 160 E CB -0.093 29.618 29.700 0.019 0.000 0.797 160 E HN 0.517 nan 8.360 nan 0.000 0.538 161 D N -0.519 119.911 120.400 0.051 0.000 2.424 161 D HA 0.076 4.715 4.640 -0.001 0.000 0.220 161 D C -0.044 176.351 176.300 0.158 0.000 1.150 161 D CA -0.046 54.005 54.000 0.086 0.000 0.831 161 D CB 0.236 41.087 40.800 0.085 0.000 0.981 161 D HN 0.073 nan 8.370 nan 0.000 0.500 162 C N 1.997 121.360 119.300 0.105 0.000 4.274 162 C HA -0.182 4.278 4.460 -0.001 0.000 0.297 162 C C 0.689 175.757 174.990 0.130 0.000 1.446 162 C CA 0.424 59.506 59.018 0.107 0.000 2.016 162 C CB -2.152 25.648 27.740 0.100 0.000 1.273 162 C HN 0.344 nan 8.230 nan 0.000 0.782 163 E N -0.575 119.677 120.200 0.086 0.000 2.313 163 E HA 0.632 4.981 4.350 -0.001 0.000 0.272 163 E C -0.027 176.498 176.600 -0.125 0.000 1.038 163 E CA -0.354 56.035 56.400 -0.018 0.000 0.863 163 E CB 1.350 31.081 29.700 0.052 0.000 1.060 163 E HN 0.580 nan 8.360 nan 0.000 0.402 164 L N 1.694 122.791 121.223 -0.211 0.000 2.354 164 L HA 0.549 4.888 4.340 -0.001 0.000 0.264 164 L C -1.406 175.385 176.870 -0.132 0.000 1.008 164 L CA -0.650 54.087 54.840 -0.171 0.000 0.819 164 L CB 1.392 43.318 42.059 -0.221 0.000 1.339 164 L HN 0.394 nan 8.230 nan 0.000 0.420 165 K N 5.076 125.423 120.400 -0.088 0.000 2.443 165 K HA 0.504 4.824 4.320 -0.001 0.000 0.252 165 K C -1.281 175.310 176.600 -0.015 0.000 0.933 165 K CA -0.644 55.613 56.287 -0.049 0.000 0.792 165 K CB 2.556 35.044 32.500 -0.021 0.000 1.185 165 K HN 0.526 nan 8.250 nan 0.000 0.425 166 I N 3.285 123.858 120.570 0.004 0.000 2.474 166 I HA 0.155 4.325 4.170 -0.001 0.000 0.287 166 I C -0.325 175.927 176.117 0.224 0.000 1.048 166 I CA -0.675 60.676 61.300 0.085 0.000 1.383 166 I CB 0.552 38.591 38.000 0.065 0.000 1.412 166 I HN 0.287 nan 8.210 nan 0.000 0.531 167 L N 5.727 127.091 121.223 0.235 0.000 2.354 167 L HA 0.459 4.798 4.340 -0.001 0.000 0.269 167 L C -0.473 176.479 176.870 0.137 0.000 1.005 167 L CA -0.162 54.782 54.840 0.173 0.000 0.819 167 L CB 1.310 43.402 42.059 0.054 0.000 1.311 167 L HN 0.567 nan 8.230 nan 0.000 0.423 168 D N 2.809 123.117 120.400 -0.153 0.000 2.686 168 D HA -0.275 4.364 4.640 -0.001 0.000 0.235 168 D C -0.604 175.335 176.300 -0.602 0.000 1.160 168 D CA 1.437 55.224 54.000 -0.355 0.000 0.645 168 D CB -1.430 39.250 40.800 -0.200 0.000 1.039 168 D HN 0.397 nan 8.370 nan 0.000 0.423 169 F N -2.304 117.350 119.950 -0.494 0.000 2.370 169 F HA 0.588 5.114 4.527 -0.001 0.000 0.319 169 F C 1.696 177.289 175.800 -0.344 0.000 1.129 169 F CA -0.458 57.058 58.000 -0.808 0.000 1.109 169 F CB 0.696 39.425 39.000 -0.450 0.000 1.262 169 F HN 0.020 nan 8.300 nan 0.000 0.534 170 G N 0.985 109.696 108.800 -0.149 0.000 2.166 170 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.260 170 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.260 170 G C 0.325 175.182 174.900 -0.072 0.000 0.986 170 G CA 0.731 45.826 45.100 -0.008 0.000 0.683 170 G HN 0.709 nan 8.290 nan 0.000 0.527 171 L N -0.624 120.511 121.223 -0.147 0.000 2.433 171 L HA 0.538 4.878 4.340 -0.001 0.000 0.200 171 L C 2.301 179.146 176.870 -0.043 0.000 1.059 171 L CA 0.546 55.320 54.840 -0.110 0.000 0.835 171 L CB -0.724 41.235 42.059 -0.167 0.000 1.076 171 L HN 0.376 nan 8.230 nan 0.000 0.481 185 T N 0.578 115.051 114.554 -0.135 0.000 2.759 185 T HA -0.172 4.178 4.350 -0.001 0.000 0.269 185 T C 2.026 176.732 174.700 0.010 0.000 1.042 185 T CA 2.241 64.353 62.100 0.019 0.000 1.140 185 T CB -0.445 68.428 68.868 0.009 0.000 0.864 185 T HN 0.740 nan 8.240 nan 0.000 0.455 186 R N 0.113 120.511 120.500 -0.171 0.000 2.105 186 R HA -0.137 4.203 4.340 -0.001 0.000 0.239 186 R C 2.004 178.251 176.300 -0.089 0.000 1.135 186 R CA 1.673 57.636 56.100 -0.229 0.000 0.967 186 R CB -0.875 29.176 30.300 -0.416 0.000 0.861 186 R HN 0.370 nan 8.270 nan 0.000 0.442 187 W N 0.894 122.094 121.300 -0.166 0.000 2.331 187 W HA -0.158 4.501 4.660 -0.001 0.000 0.291 187 W C 1.219 177.522 176.519 -0.361 0.000 1.214 187 W CA 0.693 57.843 57.345 -0.326 0.000 1.228 187 W CB -0.732 28.370 29.460 -0.597 0.000 1.135 187 W HN 0.232 nan 8.180 nan 0.000 0.537 188 Y N -0.975 119.518 120.300 0.322 0.000 2.458 188 Y HA 0.241 4.790 4.550 -0.001 0.000 0.256 188 Y C 1.272 177.334 175.900 0.270 0.000 1.159 188 Y CA -0.517 57.749 58.100 0.276 0.000 1.261 188 Y CB -0.453 38.105 38.460 0.164 0.000 1.119 188 Y HN -0.356 nan 8.280 nan 0.000 0.524 189 R N 1.915 122.559 120.500 0.241 0.000 2.438 189 R HA 0.527 4.866 4.340 -0.001 0.000 0.287 189 R C 0.102 176.382 176.300 -0.035 0.000 1.077 189 R CA -0.093 56.059 56.100 0.087 0.000 1.034 189 R CB 0.415 30.678 30.300 -0.062 0.000 0.993 189 R HN 0.209 nan 8.270 nan 0.000 0.459 190 A N 6.632 129.347 122.820 -0.174 0.000 2.462 190 A HA 0.197 4.516 4.320 -0.001 0.000 0.243 190 A C -1.526 175.633 177.584 -0.708 0.000 1.076 190 A CA -1.167 50.480 52.037 -0.651 0.000 0.773 190 A CB 0.078 18.849 19.000 -0.381 0.000 1.010 190 A HN 0.813 nan 8.150 nan 0.000 0.493 191 P HA -0.250 nan 4.420 nan 0.000 0.216 191 P C 1.029 177.944 177.300 -0.643 0.000 1.150 191 P CA 1.724 64.371 63.100 -0.756 0.000 0.843 191 P CB 0.030 31.228 31.700 -0.836 0.000 0.787 192 E N 0.411 120.280 120.200 -0.551 0.000 2.265 192 E HA -0.134 4.215 4.350 -0.001 0.000 0.196 192 E C 2.097 178.509 176.600 -0.314 0.000 0.996 192 E CA 0.968 57.112 56.400 -0.427 0.000 0.832 192 E CB -0.994 28.665 29.700 -0.069 0.000 0.756 192 E HN 0.340 nan 8.360 nan 0.000 0.491 193 I N 0.717 121.093 120.570 -0.323 0.000 2.400 193 I HA -0.141 4.028 4.170 -0.001 0.000 0.248 193 I C 2.737 178.755 176.117 -0.165 0.000 1.109 193 I CA 0.757 61.927 61.300 -0.217 0.000 1.425 193 I CB -0.332 37.515 38.000 -0.255 0.000 1.094 193 I HN 0.004 nan 8.210 nan 0.000 0.425 194 M N -0.017 119.443 119.600 -0.234 0.000 2.296 194 M HA -0.141 4.339 4.480 -0.001 0.000 0.265 194 M C 1.865 178.070 176.300 -0.159 0.000 1.064 194 M CA 1.379 56.600 55.300 -0.131 0.000 1.109 194 M CB -0.314 32.157 32.600 -0.215 0.000 1.396 194 M HN 0.231 nan 8.290 nan 0.000 0.430 195 L N 0.319 121.311 121.223 -0.384 0.000 2.567 195 L HA 0.149 4.488 4.340 -0.001 0.000 0.225 195 L C 0.979 177.720 176.870 -0.216 0.000 1.119 195 L CA 0.759 55.281 54.840 -0.532 0.000 0.871 195 L CB -0.987 40.187 42.059 -1.475 0.000 1.036 195 L HN 0.471 nan 8.230 nan 0.000 0.459 196 N N -0.980 117.674 118.700 -0.077 0.000 2.741 196 N HA -0.252 4.488 4.740 -0.001 0.000 0.250 196 N C -0.309 175.374 175.510 0.288 0.000 1.115 196 N CA 0.062 53.174 53.050 0.104 0.000 0.724 196 N CB -0.882 37.667 38.487 0.103 0.000 1.090 196 N HN 0.380 nan 8.380 nan 0.000 0.558 197 W N 0.396 121.683 121.300 -0.021 0.000 2.193 197 W HA 0.140 4.800 4.660 -0.001 0.000 0.338 197 W C 1.173 177.636 176.519 -0.094 0.000 1.310 197 W CA -1.069 56.241 57.345 -0.058 0.000 1.243 197 W CB 0.309 29.736 29.460 -0.055 0.000 1.165 197 W HN 0.085 nan 8.180 nan 0.000 0.566 198 M N 1.767 121.332 119.600 -0.058 0.000 2.159 198 M HA 0.105 4.585 4.480 -0.001 0.000 0.293 198 M C -0.218 175.709 176.300 -0.623 0.000 1.186 198 M CA -0.464 54.679 55.300 -0.261 0.000 1.073 198 M CB -0.043 32.387 32.600 -0.283 0.000 1.419 198 M HN 0.475 nan 8.290 nan 0.000 0.490 199 H N -1.377 117.691 119.070 -0.003 0.000 2.601 199 H HA -0.189 4.367 4.556 -0.001 0.000 0.279 199 H C -1.772 173.584 175.328 0.047 0.000 0.776 199 H CA 0.889 56.887 56.048 -0.084 0.000 0.902 199 H CB -2.418 27.308 29.762 -0.059 0.000 1.513 199 H HN 0.561 nan 8.280 nan 0.000 0.282 200 Y N 1.066 121.426 120.300 0.099 0.000 2.654 200 Y HA 0.649 5.198 4.550 -0.001 0.000 0.327 200 Y C 0.481 176.421 175.900 0.065 0.000 1.122 200 Y CA -1.021 57.129 58.100 0.084 0.000 1.227 200 Y CB 1.121 39.610 38.460 0.048 0.000 1.370 200 Y HN 0.865 nan 8.280 nan 0.000 0.528 201 N N -0.673 118.225 118.700 0.329 0.000 2.619 201 N HA 0.151 4.890 4.740 -0.001 0.000 0.294 201 N C -0.015 175.558 175.510 0.104 0.000 1.279 201 N CA -0.707 52.447 53.050 0.173 0.000 0.867 201 N CB 1.319 39.862 38.487 0.094 0.000 1.329 201 N HN 0.935 nan 8.380 nan 0.000 0.557 202 Q N -0.580 119.192 119.800 -0.046 0.000 2.234 202 Q HA -0.123 4.217 4.340 -0.001 0.000 0.206 202 Q C 1.327 177.230 176.000 -0.162 0.000 0.980 202 Q CA 2.213 57.843 55.803 -0.288 0.000 0.869 202 Q CB -0.586 27.751 28.738 -0.668 0.000 0.912 202 Q HN 0.884 nan 8.270 nan 0.000 0.436 203 T N -1.223 113.322 114.554 -0.016 0.000 3.155 203 T HA -0.036 4.314 4.350 -0.001 0.000 0.264 203 T C 1.882 176.659 174.700 0.129 0.000 1.160 203 T CA 0.846 62.999 62.100 0.089 0.000 1.075 203 T CB -0.608 68.323 68.868 0.104 0.000 0.921 203 T HN 0.279 nan 8.240 nan 0.000 0.533 204 V N -0.432 119.523 119.914 0.069 0.000 2.594 204 V HA -0.104 4.016 4.120 -0.001 0.000 0.253 204 V C 2.054 178.239 176.094 0.152 0.000 1.069 204 V CA 1.725 64.051 62.300 0.044 0.000 1.082 204 V CB -0.708 31.024 31.823 -0.153 0.000 0.680 204 V HN 0.246 nan 8.190 nan 0.000 0.469 205 D N 0.551 121.059 120.400 0.180 0.000 2.183 205 D HA -0.011 4.629 4.640 -0.001 0.000 0.203 205 D C 2.138 178.553 176.300 0.192 0.000 0.969 205 D CA 1.096 55.225 54.000 0.216 0.000 0.842 205 D CB -0.059 40.945 40.800 0.340 0.000 0.957 205 D HN 0.401 nan 8.370 nan 0.000 0.484 206 I N 0.267 120.964 120.570 0.211 0.000 2.315 206 I HA -0.193 3.977 4.170 -0.001 0.000 0.248 206 I C 2.297 178.511 176.117 0.162 0.000 1.117 206 I CA 0.620 62.017 61.300 0.161 0.000 1.404 206 I CB -0.912 37.181 38.000 0.156 0.000 1.071 206 I HN 0.275 nan 8.210 nan 0.000 0.419 207 W N 1.992 123.333 121.300 0.068 0.000 2.355 207 W HA -0.214 4.446 4.660 -0.000 0.000 0.309 207 W C 2.500 179.089 176.519 0.117 0.000 1.206 207 W CA 1.690 59.085 57.345 0.084 0.000 1.284 207 W CB -0.213 29.278 29.460 0.051 0.000 1.145 207 W HN 0.086 nan 8.180 nan 0.000 0.502 208 S N 0.856 116.731 115.700 0.291 0.000 2.359 208 S HA -0.208 4.261 4.470 -0.001 0.000 0.224 208 S C 1.840 176.503 174.600 0.105 0.000 1.035 208 S CA 1.816 60.155 58.200 0.232 0.000 1.018 208 S CB -0.836 62.468 63.200 0.173 0.000 0.876 208 S HN 0.130 nan 8.310 nan 0.000 0.448 209 V N 1.730 121.670 119.914 0.043 0.000 2.332 209 V HA -0.170 3.950 4.120 -0.001 0.000 0.248 209 V C 2.641 178.715 176.094 -0.033 0.000 1.055 209 V CA 1.927 64.224 62.300 -0.005 0.000 1.038 209 V CB -1.576 30.242 31.823 -0.007 0.000 0.651 209 V HN 0.596 nan 8.190 nan 0.000 0.450 210 G N -1.074 107.671 108.800 -0.091 0.000 2.440 210 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.218 210 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.218 210 G C 1.706 176.507 174.900 -0.164 0.000 1.154 210 G CA 1.413 46.404 45.100 -0.182 0.000 0.767 210 G HN 0.554 nan 8.290 nan 0.000 0.552 211 C N 0.212 119.449 119.300 -0.106 0.000 2.435 211 C HA 0.131 4.591 4.460 -0.001 0.000 0.279 211 C C 2.817 177.894 174.990 0.144 0.000 1.321 211 C CA 0.258 59.285 59.018 0.015 0.000 1.752 211 C CB -0.913 26.939 27.740 0.187 0.000 1.959 211 C HN 0.464 nan 8.230 nan 0.000 0.500 212 I N 0.271 120.941 120.570 0.167 0.000 2.233 212 I HA -0.225 3.945 4.170 -0.001 0.000 0.243 212 I C 2.666 178.803 176.117 0.034 0.000 1.093 212 I CA 1.476 62.844 61.300 0.114 0.000 1.380 212 I CB -0.467 37.520 38.000 -0.021 0.000 1.067 212 I HN 0.334 nan 8.210 nan 0.000 0.413 213 M N 0.858 120.449 119.600 -0.015 0.000 2.117 213 M HA -0.212 4.268 4.480 -0.001 0.000 0.262 213 M C 2.447 178.698 176.300 -0.081 0.000 1.065 213 M CA 2.148 57.421 55.300 -0.045 0.000 1.114 213 M CB -0.119 32.431 32.600 -0.082 0.000 1.361 213 M HN 0.269 nan 8.290 nan 0.000 0.408 214 A N 0.053 122.804 122.820 -0.116 0.000 1.883 214 A HA -0.267 4.053 4.320 -0.001 0.000 0.217 214 A C 1.920 179.524 177.584 0.033 0.000 1.186 214 A CA 2.191 54.197 52.037 -0.051 0.000 0.624 214 A CB -1.001 18.011 19.000 0.020 0.000 0.822 214 A HN 0.709 nan 8.150 nan 0.000 0.444 215 E N -0.213 119.989 120.200 0.003 0.000 2.085 215 E HA -0.180 4.170 4.350 -0.001 0.000 0.194 215 E C 1.894 178.504 176.600 0.016 0.000 0.994 215 E CA 1.277 57.679 56.400 0.003 0.000 0.801 215 E CB -0.230 29.509 29.700 0.064 0.000 0.743 215 E HN 0.647 nan 8.360 nan 0.000 0.453 216 L N 0.378 121.616 121.223 0.026 0.000 2.201 216 L HA -0.168 4.171 4.340 -0.001 0.000 0.212 216 L C 2.347 179.242 176.870 0.042 0.000 1.105 216 L CA 0.612 55.473 54.840 0.036 0.000 0.775 216 L CB -0.255 41.832 42.059 0.046 0.000 0.913 216 L HN 0.257 nan 8.230 nan 0.000 0.440 217 L N -1.230 120.013 121.223 0.034 0.000 2.127 217 L HA -0.053 4.286 4.340 -0.001 0.000 0.203 217 L C 2.291 179.191 176.870 0.050 0.000 1.080 217 L CA 1.114 55.982 54.840 0.047 0.000 0.768 217 L CB -0.461 41.619 42.059 0.035 0.000 0.924 217 L HN 0.148 nan 8.230 nan 0.000 0.444 218 T N -1.134 113.446 114.554 0.043 0.000 3.057 218 T HA 0.158 4.507 4.350 -0.001 0.000 0.254 218 T C 1.344 176.021 174.700 -0.038 0.000 1.094 218 T CA 0.688 62.782 62.100 -0.010 0.000 1.088 218 T CB 0.405 69.234 68.868 -0.066 0.000 0.934 218 T HN 0.514 nan 8.240 nan 0.000 0.497 219 G N 3.047 111.831 108.800 -0.026 0.000 2.143 219 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.248 219 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.248 219 G C 0.077 174.937 174.900 -0.067 0.000 0.991 219 G CA 0.262 45.343 45.100 -0.032 0.000 0.689 219 G HN 0.787 nan 8.290 nan 0.000 0.522 220 R N -1.446 118.992 120.500 -0.104 0.000 2.707 220 R HA 0.629 4.969 4.340 -0.001 0.000 0.272 220 R C -0.554 175.604 176.300 -0.236 0.000 1.011 220 R CA -0.600 55.400 56.100 -0.166 0.000 0.893 220 R CB 0.385 30.580 30.300 -0.176 0.000 1.233 220 R HN 0.037 nan 8.270 nan 0.000 0.464 221 T N 2.788 117.131 114.554 -0.351 0.000 2.871 221 T HA -0.010 4.339 4.350 -0.001 0.000 0.296 221 T C 1.227 175.640 174.700 -0.479 0.000 0.998 221 T CA -0.189 61.600 62.100 -0.518 0.000 1.162 221 T CB 0.516 68.816 68.868 -0.946 0.000 0.947 221 T HN 0.489 nan 8.240 nan 0.000 0.536 222 L N 3.551 124.471 121.223 -0.505 0.000 2.027 222 L HA 0.220 4.560 4.340 -0.001 0.000 0.206 222 L C 0.587 176.996 176.870 -0.769 0.000 1.074 222 L CA 1.684 56.102 54.840 -0.704 0.000 0.745 222 L CB -0.199 41.303 42.059 -0.927 0.000 0.898 222 L HN 0.686 nan 8.230 nan 0.000 0.433 223 F N 1.461 121.285 119.950 -0.211 0.000 2.438 223 F HA 0.361 4.888 4.527 -0.000 0.000 0.315 223 F C -1.932 173.765 175.800 -0.173 0.000 1.258 223 F CA -1.842 56.084 58.000 -0.123 0.000 1.180 223 F CB 0.177 39.182 39.000 0.009 0.000 1.412 223 F HN 0.034 nan 8.300 nan 0.000 0.544 224 P HA 0.061 nan 4.420 nan 0.000 0.252 224 P C 0.303 177.652 177.300 0.082 0.000 1.694 224 P CA 0.397 63.372 63.100 -0.208 0.000 1.163 224 P CB 0.369 31.906 31.700 -0.272 0.000 1.934 225 G N 1.852 110.800 108.800 0.246 0.000 2.319 225 G HA2 0.287 4.247 3.960 -0.001 0.000 0.308 225 G HA3 0.287 4.247 3.960 -0.001 0.000 0.308 225 G C 1.255 176.299 174.900 0.241 0.000 1.117 225 G CA -0.265 44.959 45.100 0.206 0.000 0.903 225 G HN 0.324 nan 8.290 nan 0.000 0.436 226 T N 0.054 114.708 114.554 0.166 0.000 2.737 226 T HA -0.136 4.214 4.350 -0.001 0.000 0.269 226 T C 0.670 175.450 174.700 0.133 0.000 1.040 226 T CA 1.662 63.849 62.100 0.144 0.000 1.142 226 T CB -0.333 68.592 68.868 0.095 0.000 0.861 226 T HN 0.597 nan 8.240 nan 0.000 0.456 227 D N -0.954 119.527 120.400 0.136 0.000 2.592 227 D HA 0.283 4.922 4.640 -0.001 0.000 0.263 227 D C 0.295 176.730 176.300 0.224 0.000 1.132 227 D CA -0.877 53.220 54.000 0.162 0.000 0.996 227 D CB 0.317 41.168 40.800 0.085 0.000 1.442 227 D HN -0.028 nan 8.370 nan 0.000 0.486 228 H N -0.246 118.825 119.070 0.002 0.000 2.387 228 H HA -0.021 4.535 4.556 -0.001 0.000 0.299 228 H C 1.684 176.997 175.328 -0.025 0.000 1.099 228 H CA 1.404 57.441 56.048 -0.019 0.000 1.315 228 H CB -0.194 29.544 29.762 -0.039 0.000 1.380 228 H HN 0.490 nan 8.280 nan 0.000 0.513 229 I N 0.234 120.881 120.570 0.128 0.000 2.202 229 I HA -0.251 3.918 4.170 -0.001 0.000 0.242 229 I C 2.176 178.311 176.117 0.030 0.000 1.091 229 I CA 1.769 63.109 61.300 0.066 0.000 1.368 229 I CB -0.046 38.010 38.000 0.093 0.000 1.058 229 I HN 0.126 nan 8.210 nan 0.000 0.410 230 D N 0.505 120.938 120.400 0.055 0.000 2.104 230 D HA -0.327 4.312 4.640 -0.001 0.000 0.194 230 D C 2.173 178.498 176.300 0.042 0.000 0.994 230 D CA 1.828 55.857 54.000 0.049 0.000 0.830 230 D CB -0.235 40.607 40.800 0.070 0.000 0.959 230 D HN 0.534 nan 8.370 nan 0.000 0.452 231 Q N -0.876 118.956 119.800 0.053 0.000 2.119 231 Q HA -0.131 4.209 4.340 -0.001 0.000 0.201 231 Q C 2.174 178.128 176.000 -0.078 0.000 0.972 231 Q CA 0.798 56.624 55.803 0.037 0.000 0.847 231 Q CB -0.163 28.603 28.738 0.048 0.000 0.903 231 Q HN 0.260 nan 8.270 nan 0.000 0.433 232 L N 1.062 122.219 121.223 -0.110 0.000 2.083 232 L HA -0.148 4.192 4.340 -0.001 0.000 0.209 232 L C 2.050 178.825 176.870 -0.158 0.000 1.083 232 L CA 1.741 56.465 54.840 -0.194 0.000 0.752 232 L CB -0.250 41.686 42.059 -0.206 0.000 0.899 232 L HN 0.112 nan 8.230 nan 0.000 0.433 233 K N -0.978 119.367 120.400 -0.092 0.000 2.097 233 K HA -0.110 4.209 4.320 -0.001 0.000 0.205 233 K C 2.011 178.601 176.600 -0.017 0.000 1.050 233 K CA 1.109 57.361 56.287 -0.058 0.000 0.938 233 K CB -0.194 32.289 32.500 -0.030 0.000 0.718 233 K HN 0.312 nan 8.250 nan 0.000 0.442 234 L N 0.683 121.915 121.223 0.016 0.000 2.109 234 L HA -0.123 4.216 4.340 -0.001 0.000 0.207 234 L C 2.303 179.266 176.870 0.156 0.000 1.086 234 L CA 0.873 55.785 54.840 0.119 0.000 0.760 234 L CB -0.330 41.859 42.059 0.217 0.000 0.910 234 L HN 0.157 nan 8.230 nan 0.000 0.437 235 I N -0.195 120.300 120.570 -0.125 0.000 2.202 235 I HA -0.298 3.872 4.170 -0.001 0.000 0.242 235 I C 2.404 178.523 176.117 0.004 0.000 1.091 235 I CA 1.370 62.480 61.300 -0.318 0.000 1.368 235 I CB -0.182 37.484 38.000 -0.557 0.000 1.058 235 I HN 0.206 nan 8.210 nan 0.000 0.410 236 L N 0.393 121.592 121.223 -0.041 0.000 2.131 236 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 236 L C 2.761 179.663 176.870 0.054 0.000 1.092 236 L CA 1.079 55.919 54.840 -0.000 0.000 0.759 236 L CB -0.613 41.414 42.059 -0.054 0.000 0.903 236 L HN 0.265 nan 8.230 nan 0.000 0.435 237 R N 0.430 120.966 120.500 0.060 0.000 2.120 237 R HA -0.210 4.130 4.340 -0.001 0.000 0.234 237 R C 2.196 178.563 176.300 0.110 0.000 1.123 237 R CA 1.623 57.766 56.100 0.070 0.000 0.975 237 R CB -0.118 30.218 30.300 0.060 0.000 0.866 237 R HN 0.283 nan 8.270 nan 0.000 0.446 238 L N 0.429 121.760 121.223 0.181 0.000 2.189 238 L HA -0.015 4.324 4.340 -0.001 0.000 0.199 238 L C 2.065 179.128 176.870 0.321 0.000 1.074 238 L CA 1.179 56.163 54.840 0.239 0.000 0.783 238 L CB 0.098 42.345 42.059 0.313 0.000 0.955 238 L HN 0.102 nan 8.230 nan 0.000 0.460 239 V N -1.941 118.168 119.914 0.325 0.000 3.608 239 V HA 0.565 4.685 4.120 -0.001 0.000 0.269 239 V C 0.923 177.119 176.094 0.171 0.000 1.245 239 V CA 0.200 62.674 62.300 0.290 0.000 1.138 239 V CB -1.318 30.713 31.823 0.347 0.000 0.841 239 V HN 0.638 nan 8.190 nan 0.000 0.451 240 G N 0.766 109.648 108.800 0.136 0.000 2.699 240 G HA2 -0.057 3.902 3.960 -0.001 0.000 0.686 240 G HA3 -0.057 3.902 3.960 -0.001 0.000 0.686 240 G C -0.299 174.637 174.900 0.061 0.000 1.301 240 G CA -0.457 44.696 45.100 0.088 0.000 0.816 240 G HN 1.124 nan 8.290 nan 0.000 0.595 241 T N 0.676 115.256 114.554 0.043 0.000 2.937 241 T HA 0.459 4.808 4.350 -0.001 0.000 0.316 241 T C -2.088 172.635 174.700 0.037 0.000 1.079 241 T CA -0.207 61.910 62.100 0.030 0.000 1.131 241 T CB 0.732 69.615 68.868 0.025 0.000 1.000 241 T HN 0.536 nan 8.240 nan 0.000 0.549 242 P HA 0.326 nan 4.420 nan 0.000 0.271 242 P C 0.662 177.987 177.300 0.042 0.000 1.220 242 P CA -0.132 62.996 63.100 0.047 0.000 0.768 242 P CB 0.343 32.080 31.700 0.061 0.000 0.848 243 G N 1.862 110.686 108.800 0.040 0.000 2.653 243 G HA2 0.294 4.253 3.960 -0.001 0.000 0.265 243 G HA3 0.294 4.253 3.960 -0.001 0.000 0.265 243 G C 1.176 176.094 174.900 0.030 0.000 1.237 243 G CA 0.011 45.131 45.100 0.033 0.000 0.946 243 G HN 0.473 nan 8.290 nan 0.000 0.522 244 A N -0.886 121.948 122.820 0.024 0.000 1.940 244 A HA -0.108 4.211 4.320 -0.001 0.000 0.219 244 A C 2.090 179.686 177.584 0.019 0.000 1.176 244 A CA 2.214 54.263 52.037 0.020 0.000 0.631 244 A CB -0.589 18.421 19.000 0.016 0.000 0.814 244 A HN 0.802 nan 8.150 nan 0.000 0.446 245 E N -0.471 119.741 120.200 0.021 0.000 2.077 245 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 245 E C 1.965 178.580 176.600 0.025 0.000 0.989 245 E CA 1.182 57.594 56.400 0.021 0.000 0.800 245 E CB -0.184 29.530 29.700 0.023 0.000 0.746 245 E HN 0.631 nan 8.360 nan 0.000 0.452 246 L N 0.450 121.694 121.223 0.035 0.000 2.044 246 L HA -0.123 4.217 4.340 -0.001 0.000 0.205 246 L C 2.366 179.259 176.870 0.038 0.000 1.075 246 L CA 0.821 55.689 54.840 0.047 0.000 0.747 246 L CB -0.127 41.971 42.059 0.065 0.000 0.903 246 L HN 0.267 nan 8.230 nan 0.000 0.435 247 L N -0.011 121.233 121.223 0.035 0.000 2.187 247 L HA -0.278 4.062 4.340 -0.001 0.000 0.213 247 L C 2.511 179.379 176.870 -0.004 0.000 1.100 247 L CA 1.262 56.116 54.840 0.022 0.000 0.765 247 L CB -0.625 41.449 42.059 0.025 0.000 0.904 247 L HN 0.315 nan 8.230 nan 0.000 0.437 248 K N 1.047 121.447 120.400 -0.000 0.000 2.283 248 K HA -0.153 4.166 4.320 -0.001 0.000 0.202 248 K C 1.493 178.080 176.600 -0.022 0.000 1.048 248 K CA 1.173 57.454 56.287 -0.009 0.000 0.948 248 K CB 0.185 32.685 32.500 -0.001 0.000 0.742 248 K HN 0.227 nan 8.250 nan 0.000 0.458 249 K N 0.248 120.634 120.400 -0.024 0.000 2.387 249 K HA 0.221 4.541 4.320 -0.001 0.000 0.198 249 K C -0.352 176.192 176.600 -0.093 0.000 1.022 249 K CA -0.012 56.253 56.287 -0.037 0.000 1.128 249 K CB 0.660 33.154 32.500 -0.009 0.000 0.853 249 K HN 0.080 nan 8.250 nan 0.000 0.523 250 I N 1.146 121.639 120.570 -0.127 0.000 2.330 250 I HA 0.087 4.256 4.170 -0.001 0.000 0.286 250 I C 0.671 176.676 176.117 -0.187 0.000 1.025 250 I CA -0.257 60.891 61.300 -0.254 0.000 1.197 250 I CB 1.804 39.632 38.000 -0.287 0.000 1.358 250 I HN 0.038 nan 8.210 nan 0.000 0.467 251 S N 2.944 118.535 115.700 -0.182 0.000 2.329 251 S HA -0.129 4.341 4.470 -0.001 0.000 0.215 251 S C 1.172 175.700 174.600 -0.119 0.000 1.031 251 S CA 0.485 58.614 58.200 -0.118 0.000 0.985 251 S CB -0.130 63.017 63.200 -0.089 0.000 0.917 251 S HN 0.734 nan 8.310 nan 0.000 0.441 252 S N 2.228 117.833 115.700 -0.158 0.000 2.811 252 S HA -0.089 4.381 4.470 -0.001 0.000 0.325 252 S C 1.166 175.711 174.600 -0.092 0.000 1.224 252 S CA 0.044 58.170 58.200 -0.122 0.000 1.125 252 S CB 0.286 63.398 63.200 -0.147 0.000 0.867 252 S HN 0.531 nan 8.310 nan 0.000 0.512 253 E N 4.604 124.776 120.200 -0.047 0.000 2.085 253 E HA -0.189 4.160 4.350 -0.001 0.000 0.194 253 E C 1.890 178.494 176.600 0.008 0.000 0.994 253 E CA 1.841 58.230 56.400 -0.019 0.000 0.801 253 E CB -0.510 29.184 29.700 -0.009 0.000 0.743 253 E HN 0.860 nan 8.360 nan 0.000 0.453 254 S N 0.466 116.173 115.700 0.012 0.000 2.399 254 S HA -0.105 4.365 4.470 -0.001 0.000 0.231 254 S C 2.213 176.885 174.600 0.119 0.000 1.022 254 S CA 0.956 59.184 58.200 0.048 0.000 0.983 254 S CB -0.424 62.790 63.200 0.022 0.000 0.803 254 S HN 0.466 nan 8.310 nan 0.000 0.480 255 A N 2.481 125.345 122.820 0.075 0.000 1.873 255 A HA 0.023 4.343 4.320 -0.001 0.000 0.215 255 A C 2.429 180.146 177.584 0.221 0.000 1.186 255 A CA 1.164 53.296 52.037 0.158 0.000 0.616 255 A CB -0.573 18.211 19.000 -0.360 0.000 0.823 255 A HN 0.546 nan 8.150 nan 0.000 0.442 256 R N -0.357 120.183 120.500 0.066 0.000 2.073 256 R HA -0.129 4.210 4.340 -0.001 0.000 0.234 256 R C 1.942 178.312 176.300 0.117 0.000 1.134 256 R CA 1.611 57.761 56.100 0.084 0.000 0.952 256 R CB -0.458 29.854 30.300 0.021 0.000 0.850 256 R HN 0.505 nan 8.270 nan 0.000 0.433 257 N N 0.251 119.020 118.700 0.114 0.000 2.120 257 N HA -0.202 4.537 4.740 -0.001 0.000 0.188 257 N C 1.537 177.153 175.510 0.175 0.000 1.024 257 N CA 1.121 54.241 53.050 0.117 0.000 0.852 257 N CB -0.562 37.983 38.487 0.098 0.000 1.003 257 N HN 0.225 nan 8.380 nan 0.000 0.424 258 Y N 1.385 121.734 120.300 0.081 0.000 2.181 258 Y HA -0.061 4.489 4.550 -0.001 0.000 0.288 258 Y C 2.160 178.108 175.900 0.079 0.000 1.146 258 Y CA 0.876 59.025 58.100 0.081 0.000 1.164 258 Y CB -0.522 38.001 38.460 0.105 0.000 0.982 258 Y HN 0.020 nan 8.280 nan 0.000 0.515 259 I N 0.664 121.246 120.570 0.021 0.000 2.286 259 I HA -0.308 3.861 4.170 -0.001 0.000 0.248 259 I C 1.868 177.935 176.117 -0.083 0.000 1.115 259 I CA 1.740 62.980 61.300 -0.101 0.000 1.392 259 I CB -0.705 37.354 38.000 0.098 0.000 1.065 259 I HN 0.438 nan 8.210 nan 0.000 0.418 260 Q N -0.531 119.268 119.800 -0.003 0.000 2.119 260 Q HA -0.182 4.158 4.340 -0.001 0.000 0.201 260 Q C 2.281 178.270 176.000 -0.018 0.000 0.972 260 Q CA 1.776 57.580 55.803 0.001 0.000 0.847 260 Q CB -0.216 28.539 28.738 0.028 0.000 0.903 260 Q HN 0.398 nan 8.270 nan 0.000 0.433 261 S N 0.259 115.950 115.700 -0.014 0.000 2.447 261 S HA -0.032 4.438 4.470 -0.001 0.000 0.233 261 S C 1.596 176.158 174.600 -0.062 0.000 1.006 261 S CA 0.622 58.820 58.200 -0.002 0.000 0.957 261 S CB 0.059 63.309 63.200 0.085 0.000 0.773 261 S HN 0.300 nan 8.310 nan 0.000 0.507 262 L N 0.734 121.859 121.223 -0.163 0.000 2.592 262 L HA 0.178 4.517 4.340 -0.001 0.000 0.227 262 L C 0.656 177.461 176.870 -0.108 0.000 1.127 262 L CA 0.409 55.138 54.840 -0.184 0.000 0.884 262 L CB 0.109 41.957 42.059 -0.352 0.000 1.065 262 L HN 0.218 nan 8.230 nan 0.000 0.457 263 T N -1.185 113.325 114.554 -0.072 0.000 3.242 263 T HA 0.139 4.488 4.350 -0.001 0.000 0.253 263 T C 1.107 175.798 174.700 -0.014 0.000 0.946 263 T CA -0.217 61.861 62.100 -0.037 0.000 0.944 263 T CB 0.231 69.084 68.868 -0.024 0.000 1.122 263 T HN 0.048 nan 8.240 nan 0.000 0.546 264 Q N 0.448 120.240 119.800 -0.014 0.000 2.319 264 Q HA 0.341 4.681 4.340 -0.001 0.000 0.202 264 Q C 0.607 176.608 176.000 0.002 0.000 0.896 264 Q CA 0.126 55.928 55.803 -0.002 0.000 0.942 264 Q CB 0.166 28.904 28.738 0.001 0.000 1.083 264 Q HN 0.601 nan 8.270 nan 0.000 0.510 265 M N 1.793 121.394 119.600 0.001 0.000 2.240 265 M HA 0.156 4.636 4.480 -0.001 0.000 0.333 265 M C -1.943 174.362 176.300 0.009 0.000 1.110 265 M CA -1.428 53.875 55.300 0.005 0.000 1.173 265 M CB 0.040 32.644 32.600 0.006 0.000 1.458 265 M HN -0.217 nan 8.290 nan 0.000 0.458 266 P HA 0.005 nan 4.420 nan 0.000 0.264 266 P C -0.659 176.649 177.300 0.013 0.000 1.193 266 P CA 0.132 63.237 63.100 0.008 0.000 0.763 266 P CB 0.340 32.042 31.700 0.003 0.000 0.810 267 K N 3.291 123.703 120.400 0.019 0.000 2.436 267 K HA 0.164 4.484 4.320 -0.001 0.000 0.275 267 K C 0.233 176.848 176.600 0.025 0.000 0.999 267 K CA 0.428 56.734 56.287 0.031 0.000 0.980 267 K CB 0.292 32.814 32.500 0.037 0.000 0.919 267 K HN 0.477 nan 8.250 nan 0.000 0.484 268 M N 2.158 121.779 119.600 0.035 0.000 2.472 268 M HA 0.161 4.641 4.480 -0.001 0.000 0.331 268 M C -0.066 176.259 176.300 0.041 0.000 1.170 268 M CA -0.993 54.315 55.300 0.013 0.000 1.009 268 M CB 1.378 33.971 32.600 -0.011 0.000 1.672 268 M HN 0.442 nan 8.290 nan 0.000 0.453 269 N N 0.672 119.383 118.700 0.017 0.000 2.455 269 N HA 0.204 4.944 4.740 -0.001 0.000 0.280 269 N C 0.300 175.849 175.510 0.065 0.000 1.055 269 N CA -0.096 52.991 53.050 0.063 0.000 0.961 269 N CB 0.786 39.296 38.487 0.039 0.000 1.121 269 N HN 0.478 nan 8.380 nan 0.000 0.476 270 F N 3.216 123.183 119.950 0.029 0.000 2.095 270 F HA -0.113 4.414 4.527 -0.001 0.000 0.298 270 F C 2.140 177.998 175.800 0.097 0.000 1.104 270 F CA 1.910 59.958 58.000 0.079 0.000 1.232 270 F CB -0.146 38.921 39.000 0.112 0.000 0.987 270 F HN 0.719 nan 8.300 nan 0.000 0.475 271 A N 0.077 123.049 122.820 0.254 0.000 1.933 271 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 271 A C 2.039 179.643 177.584 0.032 0.000 1.175 271 A CA 1.940 54.075 52.037 0.165 0.000 0.628 271 A CB -0.868 18.205 19.000 0.122 0.000 0.814 271 A HN 0.447 nan 8.150 nan 0.000 0.444 272 N N 0.312 118.994 118.700 -0.029 0.000 2.069 272 N HA -0.139 4.600 4.740 -0.001 0.000 0.191 272 N C 1.680 177.060 175.510 -0.216 0.000 1.031 272 N CA 1.697 54.691 53.050 -0.095 0.000 0.852 272 N CB -0.772 37.663 38.487 -0.087 0.000 1.018 272 N HN 0.254 nan 8.380 nan 0.000 0.423 273 V N 0.147 119.827 119.914 -0.391 0.000 2.392 273 V HA -0.181 3.939 4.120 -0.001 0.000 0.249 273 V C 0.885 176.432 176.094 -0.910 0.000 1.059 273 V CA 1.372 63.221 62.300 -0.752 0.000 1.051 273 V CB -0.585 30.541 31.823 -1.162 0.000 0.658 273 V HN 0.203 nan 8.190 nan 0.000 0.455 274 F N -1.171 118.656 119.950 -0.205 0.000 2.850 274 F HA 0.378 4.905 4.527 -0.001 0.000 0.306 274 F C 1.385 177.129 175.800 -0.094 0.000 1.162 274 F CA -0.744 57.160 58.000 -0.160 0.000 1.327 274 F CB -0.717 38.179 39.000 -0.174 0.000 0.953 274 F HN -0.006 nan 8.300 nan 0.000 0.507 275 I N 1.114 121.677 120.570 -0.012 0.000 3.456 275 I HA -0.370 3.799 4.170 -0.001 0.000 0.172 275 I C 2.608 178.741 176.117 0.028 0.000 0.811 275 I CA 2.209 63.509 61.300 -0.000 0.000 1.079 275 I CB -1.364 36.617 38.000 -0.031 0.000 0.826 275 I HN 0.320 nan 8.210 nan 0.000 0.317 276 G N 0.014 108.825 108.800 0.019 0.000 2.920 276 G HA2 0.376 4.336 3.960 -0.001 0.000 0.208 276 G HA3 0.376 4.336 3.960 -0.001 0.000 0.208 276 G C 0.651 175.569 174.900 0.031 0.000 1.159 276 G CA 0.388 45.500 45.100 0.019 0.000 0.784 276 G HN 0.713 nan 8.290 nan 0.000 0.535 277 A N 0.382 123.229 122.820 0.045 0.000 2.346 277 A HA 0.402 4.722 4.320 -0.001 0.000 0.252 277 A C 0.667 178.266 177.584 0.024 0.000 1.089 277 A CA -0.517 51.541 52.037 0.036 0.000 0.797 277 A CB 0.192 19.209 19.000 0.028 0.000 1.047 277 A HN 0.257 nan 8.150 nan 0.000 0.494 278 N N 0.658 119.374 118.700 0.026 0.000 2.412 278 N HA 0.047 4.786 4.740 -0.001 0.000 0.258 278 N C -1.849 173.658 175.510 -0.005 0.000 1.236 278 N CA -1.353 51.722 53.050 0.041 0.000 0.882 278 N CB 0.733 39.300 38.487 0.132 0.000 1.066 278 N HN 0.155 nan 8.380 nan 0.000 0.465 279 P HA -0.118 nan 4.420 nan 0.000 0.216 279 P C 1.492 178.786 177.300 -0.009 0.000 1.153 279 P CA 1.186 64.292 63.100 0.010 0.000 0.858 279 P CB 0.238 31.951 31.700 0.023 0.000 0.789 280 L N -1.308 119.926 121.223 0.017 0.000 2.083 280 L HA -0.165 4.175 4.340 -0.001 0.000 0.209 280 L C 2.468 179.228 176.870 -0.183 0.000 1.083 280 L CA 1.450 56.324 54.840 0.056 0.000 0.752 280 L CB -1.144 41.030 42.059 0.191 0.000 0.899 280 L HN -0.039 nan 8.230 nan 0.000 0.433 281 A N -0.105 122.423 122.820 -0.486 0.000 1.883 281 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 281 A C 2.315 179.580 177.584 -0.532 0.000 1.186 281 A CA 1.974 53.443 52.037 -0.947 0.000 0.624 281 A CB -0.875 17.671 19.000 -0.755 0.000 0.822 281 A HN 0.199 nan 8.150 nan 0.000 0.444 282 V N 0.503 120.241 119.914 -0.294 0.000 2.343 282 V HA -0.280 3.839 4.120 -0.001 0.000 0.247 282 V C 2.319 178.346 176.094 -0.112 0.000 1.051 282 V CA 2.521 64.723 62.300 -0.163 0.000 1.036 282 V CB -0.944 30.887 31.823 0.012 0.000 0.654 282 V HN 0.754 nan 8.190 nan 0.000 0.451 283 D N -0.123 120.219 120.400 -0.097 0.000 2.097 283 D HA -0.202 4.437 4.640 -0.001 0.000 0.195 283 D C 1.973 178.168 176.300 -0.176 0.000 0.989 283 D CA 1.339 55.304 54.000 -0.059 0.000 0.827 283 D CB -0.129 40.717 40.800 0.078 0.000 0.966 283 D HN 0.290 nan 8.370 nan 0.000 0.456 284 L N 0.138 121.134 121.223 -0.379 0.000 2.046 284 L HA -0.027 4.313 4.340 -0.001 0.000 0.208 284 L C 2.115 178.775 176.870 -0.350 0.000 1.077 284 L CA 1.404 55.886 54.840 -0.596 0.000 0.747 284 L CB -0.547 41.023 42.059 -0.815 0.000 0.896 284 L HN 0.212 nan 8.230 nan 0.000 0.432 285 L N -0.589 120.441 121.223 -0.321 0.000 2.042 285 L HA -0.241 4.098 4.340 -0.001 0.000 0.210 285 L C 2.527 179.304 176.870 -0.154 0.000 1.076 285 L CA 1.630 56.331 54.840 -0.232 0.000 0.749 285 L CB -0.480 41.377 42.059 -0.336 0.000 0.893 285 L HN 0.392 nan 8.230 nan 0.000 0.432 286 E N -0.207 119.826 120.200 -0.279 0.000 2.153 286 E HA -0.230 4.119 4.350 -0.001 0.000 0.194 286 E C 1.979 178.393 176.600 -0.311 0.000 0.988 286 E CA 0.947 56.997 56.400 -0.583 0.000 0.811 286 E CB 0.021 29.387 29.700 -0.558 0.000 0.746 286 E HN 0.466 nan 8.360 nan 0.000 0.466 287 K N -0.197 120.084 120.400 -0.200 0.000 2.365 287 K HA 0.076 4.396 4.320 -0.001 0.000 0.197 287 K C 1.906 178.469 176.600 -0.063 0.000 1.042 287 K CA 0.571 56.793 56.287 -0.109 0.000 0.987 287 K CB 0.200 32.651 32.500 -0.082 0.000 0.779 287 K HN 0.116 nan 8.250 nan 0.000 0.484 288 M N 0.132 119.677 119.600 -0.091 0.000 2.429 288 M HA 0.043 4.523 4.480 -0.001 0.000 0.265 288 M C 0.813 177.088 176.300 -0.042 0.000 1.120 288 M CA 0.846 56.118 55.300 -0.047 0.000 1.173 288 M CB 0.227 32.775 32.600 -0.087 0.000 1.343 288 M HN -0.031 nan 8.290 nan 0.000 0.464 289 L N 1.870 123.008 121.223 -0.141 0.000 2.672 289 L HA 0.172 4.512 4.340 -0.001 0.000 0.238 289 L C -0.663 176.276 176.870 0.116 0.000 1.392 289 L CA -0.576 54.105 54.840 -0.264 0.000 1.238 289 L CB -0.657 41.266 42.059 -0.228 0.000 1.548 289 L HN -0.030 nan 8.230 nan 0.000 0.423 290 V N 0.823 120.893 119.914 0.261 0.000 2.439 290 V HA 0.051 4.171 4.120 -0.001 0.000 0.282 290 V C 1.101 177.420 176.094 0.374 0.000 1.039 290 V CA -0.462 61.986 62.300 0.245 0.000 0.913 290 V CB 2.215 34.114 31.823 0.127 0.000 0.983 290 V HN 0.372 nan 8.190 nan 0.000 0.460 291 L N 2.987 124.368 121.223 0.264 0.000 2.012 291 L HA -0.030 4.309 4.340 -0.001 0.000 0.210 291 L C 1.291 178.203 176.870 0.071 0.000 1.073 291 L CA 1.732 56.648 54.840 0.127 0.000 0.748 291 L CB -0.312 41.795 42.059 0.081 0.000 0.891 291 L HN 0.779 nan 8.230 nan 0.000 0.431 292 D N -1.322 119.135 120.400 0.095 0.000 2.344 292 D HA 0.010 4.650 4.640 -0.001 0.000 0.253 292 D C 1.415 177.772 176.300 0.096 0.000 1.255 292 D CA 0.694 54.746 54.000 0.087 0.000 0.894 292 D CB 1.115 41.960 40.800 0.075 0.000 1.067 292 D HN 0.330 nan 8.370 nan 0.000 0.492 293 S N 2.720 118.475 115.700 0.092 0.000 2.440 293 S HA -0.184 4.285 4.470 -0.001 0.000 0.238 293 S C 1.136 175.790 174.600 0.090 0.000 1.010 293 S CA 0.730 58.989 58.200 0.099 0.000 0.972 293 S CB 0.079 63.332 63.200 0.088 0.000 0.774 293 S HN 0.423 nan 8.310 nan 0.000 0.501 294 D N 1.381 121.828 120.400 0.079 0.000 2.269 294 D HA 0.050 4.690 4.640 -0.001 0.000 0.208 294 D C 1.414 177.750 176.300 0.060 0.000 0.963 294 D CA 0.772 54.811 54.000 0.065 0.000 0.864 294 D CB 0.004 40.837 40.800 0.055 0.000 0.936 294 D HN 0.390 nan 8.370 nan 0.000 0.505 295 K N 0.327 120.766 120.400 0.066 0.000 2.358 295 K HA 0.156 4.475 4.320 -0.001 0.000 0.200 295 K C 0.563 177.202 176.600 0.065 0.000 1.030 295 K CA -0.277 56.045 56.287 0.058 0.000 1.097 295 K CB 0.953 33.484 32.500 0.052 0.000 0.862 295 K HN -0.026 nan 8.250 nan 0.000 0.534 296 R N 1.119 121.670 120.500 0.085 0.000 2.490 296 R HA 0.226 4.566 4.340 -0.001 0.000 0.280 296 R C 0.228 176.574 176.300 0.076 0.000 1.077 296 R CA -0.210 55.947 56.100 0.095 0.000 1.065 296 R CB 0.516 30.899 30.300 0.139 0.000 1.003 296 R HN 0.087 nan 8.270 nan 0.000 0.470 297 I N 2.589 123.196 120.570 0.062 0.000 2.752 297 I HA -0.025 4.144 4.170 -0.001 0.000 0.287 297 I C 0.477 176.640 176.117 0.077 0.000 1.188 297 I CA 0.353 61.689 61.300 0.061 0.000 1.427 297 I CB 0.758 38.785 38.000 0.045 0.000 1.365 297 I HN 0.766 nan 8.210 nan 0.000 0.585 298 T N 3.784 118.386 114.554 0.080 0.000 2.847 298 T HA 0.463 4.812 4.350 -0.001 0.000 0.279 298 T C 1.082 175.836 174.700 0.091 0.000 0.984 298 T CA -0.168 61.990 62.100 0.097 0.000 0.988 298 T CB 1.560 70.482 68.868 0.090 0.000 1.040 298 T HN 0.724 nan 8.240 nan 0.000 0.528 299 A N 1.003 123.886 122.820 0.105 0.000 1.877 299 A HA 0.174 4.494 4.320 -0.001 0.000 0.216 299 A C 2.668 180.260 177.584 0.012 0.000 1.186 299 A CA 1.920 53.975 52.037 0.030 0.000 0.620 299 A CB -1.612 17.372 19.000 -0.028 0.000 0.822 299 A HN 1.269 nan 8.150 nan 0.000 0.443 300 A N -0.765 122.079 122.820 0.041 0.000 1.902 300 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 300 A C 2.135 179.753 177.584 0.057 0.000 1.181 300 A CA 1.759 53.825 52.037 0.048 0.000 0.623 300 A CB -0.584 18.454 19.000 0.064 0.000 0.818 300 A HN 0.671 nan 8.150 nan 0.000 0.443 301 Q N -0.734 119.106 119.800 0.067 0.000 2.079 301 Q HA -0.051 4.289 4.340 -0.001 0.000 0.200 301 Q C 2.449 178.509 176.000 0.100 0.000 0.974 301 Q CA 1.259 57.108 55.803 0.077 0.000 0.840 301 Q CB -0.396 28.389 28.738 0.078 0.000 0.898 301 Q HN 0.677 nan 8.270 nan 0.000 0.430 302 A N 1.101 123.984 122.820 0.105 0.000 1.908 302 A HA -0.182 4.138 4.320 -0.001 0.000 0.218 302 A C 2.057 179.795 177.584 0.257 0.000 1.181 302 A CA 1.216 53.360 52.037 0.177 0.000 0.627 302 A CB -0.786 18.295 19.000 0.135 0.000 0.818 302 A HN 0.316 nan 8.150 nan 0.000 0.445 303 L N -1.069 120.202 121.223 0.081 0.000 2.261 303 L HA -0.176 4.163 4.340 -0.001 0.000 0.216 303 L C 2.608 179.389 176.870 -0.148 0.000 1.114 303 L CA 0.891 55.748 54.840 0.029 0.000 0.777 303 L CB -0.328 41.731 42.059 0.000 0.000 0.910 303 L HN 0.442 nan 8.230 nan 0.000 0.440 304 A N -2.445 120.276 122.820 -0.165 0.000 2.275 304 A HA -0.016 4.304 4.320 -0.001 0.000 0.212 304 A C 0.928 178.513 177.584 0.001 0.000 1.201 304 A CA -0.207 51.636 52.037 -0.325 0.000 0.843 304 A CB -0.521 18.407 19.000 -0.119 0.000 0.873 304 A HN 0.316 nan 8.150 nan 0.000 0.492 305 H N -0.002 119.122 119.070 0.090 0.000 2.815 305 H HA 0.265 4.820 4.556 -0.001 0.000 0.350 305 H C 1.438 176.822 175.328 0.092 0.000 1.080 305 H CA 0.464 56.573 56.048 0.102 0.000 1.433 305 H CB 1.152 30.992 29.762 0.130 0.000 1.432 305 H HN 0.173 nan 8.280 nan 0.000 0.592 306 A N 4.981 127.593 122.820 -0.347 0.000 2.076 306 A HA -0.255 4.064 4.320 -0.001 0.000 0.220 306 A C 1.935 179.524 177.584 0.007 0.000 1.160 306 A CA 1.256 53.204 52.037 -0.148 0.000 0.653 306 A CB -0.839 18.031 19.000 -0.216 0.000 0.801 306 A HN 0.849 nan 8.150 nan 0.000 0.455 307 Y N -0.647 119.635 120.300 -0.030 0.000 2.403 307 Y HA -0.106 4.444 4.550 -0.001 0.000 0.291 307 Y C 0.866 176.596 175.900 -0.283 0.000 1.143 307 Y CA 0.956 58.946 58.100 -0.184 0.000 1.257 307 Y CB -0.311 37.943 38.460 -0.344 0.000 0.984 307 Y HN 0.331 nan 8.280 nan 0.000 0.550 308 F N -1.139 118.906 119.950 0.159 0.000 2.684 308 F HA 0.366 4.893 4.527 -0.001 0.000 0.298 308 F C 1.902 177.762 175.800 0.100 0.000 1.120 308 F CA 0.035 58.106 58.000 0.118 0.000 1.332 308 F CB -0.314 38.855 39.000 0.281 0.000 0.986 308 F HN 0.043 nan 8.300 nan 0.000 0.524 309 A N 0.160 123.065 122.820 0.142 0.000 1.892 309 A HA -0.294 4.025 4.320 -0.001 0.000 0.218 309 A C 2.076 179.668 177.584 0.014 0.000 1.188 309 A CA 1.855 53.946 52.037 0.090 0.000 0.631 309 A CB -0.449 18.562 19.000 0.019 0.000 0.822 309 A HN 0.366 nan 8.150 nan 0.000 0.447 310 Q N -2.200 117.547 119.800 -0.087 0.000 2.436 310 Q HA -0.025 4.315 4.340 -0.001 0.000 0.209 310 Q C 0.933 176.637 176.000 -0.493 0.000 0.965 310 Q CA 1.287 56.898 55.803 -0.321 0.000 0.910 310 Q CB -0.209 28.227 28.738 -0.502 0.000 0.980 310 Q HN 0.901 nan 8.270 nan 0.000 0.491 311 Y N -2.987 117.214 120.300 -0.165 0.000 2.452 311 Y HA 0.168 4.718 4.550 -0.001 0.000 0.262 311 Y C 0.456 176.057 175.900 -0.498 0.000 1.089 311 Y CA -0.605 57.244 58.100 -0.418 0.000 1.262 311 Y CB 0.288 38.325 38.460 -0.706 0.000 1.236 311 Y HN 0.030 nan 8.280 nan 0.000 0.512 312 H N 1.867 120.855 119.070 -0.138 0.000 2.964 312 H HA 0.234 4.789 4.556 -0.001 0.000 0.328 312 H C -1.001 174.374 175.328 0.078 0.000 1.030 312 H CA 0.174 56.267 56.048 0.075 0.000 1.445 312 H CB 0.401 30.288 29.762 0.207 0.000 1.449 312 H HN 0.077 nan 8.280 nan 0.000 0.581 313 D N 6.365 126.641 120.400 -0.206 0.000 2.470 313 D HA 0.138 4.778 4.640 -0.001 0.000 0.233 313 D C -2.233 173.955 176.300 -0.186 0.000 1.372 313 D CA -1.791 52.048 54.000 -0.268 0.000 0.994 313 D CB 1.592 42.356 40.800 -0.060 0.000 1.377 313 D HN 0.374 nan 8.370 nan 0.000 0.586 314 P HA -0.031 nan 4.420 nan 0.000 0.228 314 P C 0.204 177.513 177.300 0.016 0.000 1.151 314 P CA 0.647 63.727 63.100 -0.033 0.000 0.770 314 P CB 0.613 32.305 31.700 -0.013 0.000 0.786 315 D N -0.573 119.821 120.400 -0.010 0.000 2.339 315 D HA -0.004 4.635 4.640 -0.001 0.000 0.217 315 D C 0.358 176.673 176.300 0.025 0.000 1.050 315 D CA 0.662 54.669 54.000 0.011 0.000 0.856 315 D CB 0.066 40.864 40.800 -0.003 0.000 0.922 315 D HN 0.195 nan 8.370 nan 0.000 0.518 316 D N 0.566 120.990 120.400 0.039 0.000 2.945 316 D HA 0.092 4.731 4.640 -0.001 0.000 0.366 316 D C -0.691 175.663 176.300 0.091 0.000 1.352 316 D CA -0.124 53.906 54.000 0.050 0.000 0.810 316 D CB 0.035 40.861 40.800 0.044 0.000 1.170 316 D HN -0.137 nan 8.370 nan 0.000 0.461 317 E N 1.407 121.673 120.200 0.109 0.000 3.909 317 E HA 0.192 4.542 4.350 -0.001 0.000 0.236 317 E C -2.443 174.250 176.600 0.155 0.000 1.222 317 E CA -1.373 55.114 56.400 0.145 0.000 1.205 317 E CB 1.350 31.149 29.700 0.165 0.000 1.249 317 E HN 0.274 nan 8.360 nan 0.000 0.411 318 P HA 0.028 nan 4.420 nan 0.000 0.272 318 P C 0.149 177.621 177.300 0.287 0.000 1.240 318 P CA -0.226 62.993 63.100 0.198 0.000 0.791 318 P CB 1.122 32.927 31.700 0.175 0.000 0.978 319 V N -2.085 117.955 119.914 0.210 0.000 3.193 319 V HA 0.859 4.979 4.120 -0.001 0.000 0.320 319 V C 0.066 176.209 176.094 0.081 0.000 1.112 319 V CA -1.191 61.179 62.300 0.116 0.000 1.026 319 V CB 0.754 32.602 31.823 0.041 0.000 1.128 319 V HN 0.754 nan 8.190 nan 0.000 0.452 320 A N 0.578 123.232 122.820 -0.276 0.000 2.286 320 A HA 0.565 4.885 4.320 -0.001 0.000 0.286 320 A C -0.051 177.524 177.584 -0.015 0.000 1.097 320 A CA -0.508 51.337 52.037 -0.320 0.000 0.821 320 A CB -0.002 18.529 19.000 -0.782 0.000 1.076 320 A HN 0.961 nan 8.150 nan 0.000 0.490 321 D N 1.212 121.648 120.400 0.060 0.000 2.361 321 D HA 0.285 4.925 4.640 -0.001 0.000 0.239 321 D C -2.149 174.321 176.300 0.283 0.000 1.200 321 D CA -0.691 53.397 54.000 0.146 0.000 0.915 321 D CB 0.081 40.959 40.800 0.130 0.000 1.170 321 D HN 0.290 nan 8.370 nan 0.000 0.444 322 P HA -0.079 nan 4.420 nan 0.000 0.262 322 P C -0.775 176.648 177.300 0.206 0.000 1.182 322 P CA 0.151 63.355 63.100 0.174 0.000 0.761 322 P CB 0.010 31.777 31.700 0.112 0.000 0.795 323 Y N 3.139 123.384 120.300 -0.090 0.000 2.342 323 Y HA 0.269 4.819 4.550 -0.001 0.000 0.338 323 Y C -0.174 175.638 175.900 -0.148 0.000 0.965 323 Y CA -1.681 56.202 58.100 -0.363 0.000 1.159 323 Y CB 0.643 38.839 38.460 -0.440 0.000 1.157 323 Y HN 0.250 nan 8.280 nan 0.000 0.486 324 D N 5.283 125.429 120.400 -0.424 0.000 2.374 324 D HA 0.088 4.728 4.640 -0.001 0.000 0.240 324 D C -0.192 175.795 176.300 -0.520 0.000 1.229 324 D CA 0.010 53.811 54.000 -0.331 0.000 0.895 324 D CB 0.401 41.149 40.800 -0.086 0.000 1.046 324 D HN 0.748 nan 8.370 nan 0.000 0.498 325 Q N 1.620 121.098 119.800 -0.537 0.000 2.155 325 Q HA 0.139 4.479 4.340 -0.001 0.000 0.273 325 Q C 0.557 176.268 176.000 -0.481 0.000 0.857 325 Q CA -0.448 55.009 55.803 -0.577 0.000 1.116 325 Q CB 0.222 28.532 28.738 -0.714 0.000 1.209 325 Q HN 0.300 nan 8.270 nan 0.000 0.460 326 S N 0.406 116.002 115.700 -0.174 0.000 2.469 326 S HA -0.180 4.290 4.470 -0.001 0.000 0.238 326 S C 1.542 176.132 174.600 -0.016 0.000 0.998 326 S CA 0.707 58.853 58.200 -0.090 0.000 0.957 326 S CB -0.873 62.322 63.200 -0.009 0.000 0.764 326 S HN 0.648 nan 8.310 nan 0.000 0.514 327 F N 1.958 121.984 119.950 0.126 0.000 2.333 327 F HA 0.188 4.715 4.527 -0.001 0.000 0.300 327 F C 2.015 178.004 175.800 0.315 0.000 1.083 327 F CA 0.732 58.906 58.000 0.290 0.000 1.395 327 F CB -0.645 38.672 39.000 0.529 0.000 1.056 327 F HN 0.052 nan 8.300 nan 0.000 0.529 328 E N 1.068 120.896 120.200 -0.619 0.000 2.204 328 E HA -0.137 4.212 4.350 -0.001 0.000 0.195 328 E C 1.789 178.345 176.600 -0.074 0.000 0.990 328 E CA 1.373 57.538 56.400 -0.392 0.000 0.821 328 E CB -0.411 28.971 29.700 -0.531 0.000 0.750 328 E HN 0.592 nan 8.360 nan 0.000 0.477 329 S N 0.230 115.905 115.700 -0.042 0.000 2.573 329 S HA 0.341 4.811 4.470 -0.001 0.000 0.244 329 S C 0.419 175.064 174.600 0.075 0.000 0.984 329 S CA -0.557 57.648 58.200 0.009 0.000 1.001 329 S CB 0.246 63.432 63.200 -0.024 0.000 0.788 329 S HN -0.121 nan 8.310 nan 0.000 0.456 330 R N 1.238 121.844 120.500 0.177 0.000 2.637 330 R HA 0.550 4.890 4.340 -0.001 0.000 0.291 330 R C -1.769 174.713 176.300 0.303 0.000 0.963 330 R CA -0.283 55.936 56.100 0.199 0.000 0.901 330 R CB 0.956 31.376 30.300 0.201 0.000 1.160 330 R HN 0.090 nan 8.270 nan 0.000 0.457 331 D N 4.424 124.926 120.400 0.170 0.000 2.464 331 D HA 0.302 4.941 4.640 -0.001 0.000 0.243 331 D C -0.526 175.813 176.300 0.064 0.000 1.104 331 D CA -0.109 54.007 54.000 0.193 0.000 0.883 331 D CB 0.803 41.672 40.800 0.116 0.000 1.050 331 D HN 0.274 nan 8.370 nan 0.000 0.524 332 L N 0.775 122.012 121.223 0.023 0.000 2.286 332 L HA 0.504 4.843 4.340 -0.001 0.000 0.265 332 L C -0.129 176.652 176.870 -0.150 0.000 1.012 332 L CA -1.278 53.360 54.840 -0.336 0.000 0.818 332 L CB 1.114 42.525 42.059 -1.081 0.000 1.337 332 L HN -0.046 nan 8.230 nan 0.000 0.438 333 L N 0.852 121.970 121.223 -0.175 0.000 2.466 333 L HA 0.228 4.568 4.340 -0.001 0.000 0.257 333 L C 1.407 178.303 176.870 0.043 0.000 1.189 333 L CA 0.246 55.070 54.840 -0.027 0.000 0.813 333 L CB 0.383 42.412 42.059 -0.050 0.000 1.118 333 L HN 0.577 nan 8.230 nan 0.000 0.471 334 I N 0.612 121.264 120.570 0.137 0.000 2.151 334 I HA -0.315 3.855 4.170 -0.001 0.000 0.243 334 I C 1.473 177.648 176.117 0.097 0.000 1.080 334 I CA 1.395 62.813 61.300 0.198 0.000 1.339 334 I CB -0.034 38.051 38.000 0.142 0.000 1.039 334 I HN 0.667 nan 8.210 nan 0.000 0.409 335 D N 0.458 120.857 120.400 -0.000 0.000 2.263 335 D HA -0.147 4.492 4.640 -0.001 0.000 0.208 335 D C 2.075 178.321 176.300 -0.091 0.000 0.971 335 D CA 0.951 54.914 54.000 -0.063 0.000 0.867 335 D CB -0.096 40.664 40.800 -0.066 0.000 0.929 335 D HN 0.472 nan 8.370 nan 0.000 0.492 336 E N -0.565 119.554 120.200 -0.134 0.000 2.033 336 E HA -0.105 4.245 4.350 -0.001 0.000 0.189 336 E C 2.144 178.613 176.600 -0.219 0.000 0.979 336 E CA 0.462 56.718 56.400 -0.239 0.000 0.802 336 E CB -0.214 29.249 29.700 -0.396 0.000 0.763 336 E HN 0.385 nan 8.360 nan 0.000 0.449 337 W N 1.970 123.217 121.300 -0.088 0.000 2.338 337 W HA -0.195 4.465 4.660 -0.001 0.000 0.304 337 W C 2.528 179.025 176.519 -0.036 0.000 1.212 337 W CA 0.889 58.178 57.345 -0.094 0.000 1.264 337 W CB 0.002 29.480 29.460 0.030 0.000 1.142 337 W HN 0.044 nan 8.180 nan 0.000 0.512 338 K N 0.084 120.553 120.400 0.114 0.000 2.057 338 K HA -0.205 4.115 4.320 -0.001 0.000 0.207 338 K C 2.302 178.895 176.600 -0.011 0.000 1.049 338 K CA 1.747 57.885 56.287 -0.248 0.000 0.931 338 K CB -0.503 31.614 32.500 -0.639 0.000 0.714 338 K HN -0.020 nan 8.250 nan 0.000 0.440 339 S N 0.288 115.978 115.700 -0.017 0.000 2.368 339 S HA -0.068 4.401 4.470 -0.001 0.000 0.224 339 S C 1.880 176.541 174.600 0.102 0.000 1.029 339 S CA 0.714 58.933 58.200 0.031 0.000 0.988 339 S CB -0.169 63.012 63.200 -0.032 0.000 0.838 339 S HN 0.256 nan 8.310 nan 0.000 0.462 340 L N 1.608 122.850 121.223 0.033 0.000 2.042 340 L HA -0.056 4.284 4.340 -0.001 0.000 0.210 340 L C 2.630 179.676 176.870 0.292 0.000 1.076 340 L CA 1.903 56.762 54.840 0.031 0.000 0.749 340 L CB -2.131 39.713 42.059 -0.359 0.000 0.893 340 L HN 0.344 nan 8.230 nan 0.000 0.432 341 T N -1.563 113.242 114.554 0.417 0.000 2.708 341 T HA -0.243 4.106 4.350 -0.001 0.000 0.266 341 T C 1.790 176.770 174.700 0.466 0.000 1.037 341 T CA 1.384 63.837 62.100 0.588 0.000 1.146 341 T CB -0.410 68.896 68.868 0.729 0.000 0.865 341 T HN 0.237 nan 8.240 nan 0.000 0.435 342 Y N 2.326 122.760 120.300 0.223 0.000 2.165 342 Y HA -0.188 4.361 4.550 -0.001 0.000 0.286 342 Y C 2.061 177.911 175.900 -0.084 0.000 1.155 342 Y CA 1.349 59.319 58.100 -0.216 0.000 1.164 342 Y CB -0.484 37.713 38.460 -0.439 0.000 0.978 342 Y HN 0.164 nan 8.280 nan 0.000 0.513 343 D N -0.143 120.305 120.400 0.080 0.000 2.144 343 D HA -0.158 4.481 4.640 -0.001 0.000 0.199 343 D C 2.023 178.339 176.300 0.027 0.000 0.984 343 D CA 1.385 55.393 54.000 0.013 0.000 0.834 343 D CB -0.131 40.719 40.800 0.083 0.000 0.955 343 D HN 0.450 nan 8.370 nan 0.000 0.465 344 E N 0.353 120.626 120.200 0.122 0.000 2.106 344 E HA -0.073 4.276 4.350 -0.001 0.000 0.192 344 E C 2.408 179.080 176.600 0.120 0.000 0.984 344 E CA 0.225 56.710 56.400 0.142 0.000 0.806 344 E CB -0.086 29.722 29.700 0.180 0.000 0.750 344 E HN 0.170 nan 8.360 nan 0.000 0.458 345 V N 1.266 121.217 119.914 0.061 0.000 2.307 345 V HA -0.239 3.881 4.120 -0.001 0.000 0.245 345 V C 2.300 178.403 176.094 0.015 0.000 1.045 345 V CA 1.249 63.574 62.300 0.041 0.000 1.024 345 V CB -0.362 31.449 31.823 -0.020 0.000 0.651 345 V HN 0.133 nan 8.190 nan 0.000 0.449 346 I N 1.162 121.642 120.570 -0.150 0.000 2.252 346 I HA -0.170 4.000 4.170 -0.001 0.000 0.245 346 I C 2.540 178.650 176.117 -0.013 0.000 1.102 346 I CA 1.969 63.184 61.300 -0.142 0.000 1.385 346 I CB -0.683 37.142 38.000 -0.292 0.000 1.064 346 I HN 0.443 nan 8.210 nan 0.000 0.414 347 S N -0.291 115.421 115.700 0.021 0.000 2.607 347 S HA -0.030 4.440 4.470 -0.001 0.000 0.224 347 S C 0.906 175.542 174.600 0.059 0.000 0.969 347 S CA -0.368 57.855 58.200 0.038 0.000 0.927 347 S CB -0.994 62.233 63.200 0.046 0.000 0.772 347 S HN 0.200 nan 8.310 nan 0.000 0.533 348 F N 2.992 122.950 119.950 0.013 0.000 2.602 348 F HA 0.370 4.896 4.527 -0.001 0.000 0.385 348 F C -0.376 175.444 175.800 0.033 0.000 1.063 348 F CA -0.352 57.667 58.000 0.032 0.000 1.233 348 F CB 0.543 39.569 39.000 0.043 0.000 1.067 348 F HN -0.065 nan 8.300 nan 0.000 0.564 349 V N 8.663 127.961 119.914 -1.028 0.000 2.407 349 V HA 0.327 4.446 4.120 -0.001 0.000 0.291 349 V C -1.932 173.530 176.094 -1.053 0.000 1.018 349 V CA -1.647 60.207 62.300 -0.743 0.000 0.842 349 V CB 1.396 33.015 31.823 -0.340 0.000 0.996 349 V HN 0.694 nan 8.190 nan 0.000 0.426 350 P HA 0.249 nan 4.420 nan 0.000 0.269 350 P C -2.425 174.802 177.300 -0.121 0.000 1.215 350 P CA -0.799 62.147 63.100 -0.257 0.000 0.780 350 P CB 0.087 31.811 31.700 0.038 0.000 0.898 351 P HA 0.267 nan 4.420 nan 0.000 0.274 351 P C -2.203 175.100 177.300 0.006 0.000 1.260 351 P CA -0.967 62.140 63.100 0.011 0.000 0.793 351 P CB -1.216 30.519 31.700 0.059 0.000 1.048 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.102 63.100 0.004 0.000 0.800 352 P CB 0.000 31.703 31.700 0.004 0.000 0.726