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 2wxb_1_A DATA FIRST_RESID 2 DATA SEQUENCE MNPLIIKLGG VLLDSEEALE RLFSALVNYR ESHQRPLVIV HGGGCVVDEL DATA SEQUENCE MKGLNLPVKK KNGLRVTPAD QIDIITGALA GTANKTLLAW AKKHQIAAVG DATA SEQUENCE LFLGDGDSVK VTQLDEELGH VGLAQPGSPK LINSLLENGY LPVVSSIGVT DATA SEQUENCE DEGQLMNVNA DQAATALAAT LGADLILLSD VSGILDGKGQ RIAEMTAAKA DATA SEQUENCE EQLIEQGIIT DGMIVKVNAA LDAARTLGRP VDIASWRHAE QLPALFNGMP DATA SEQUENCE MGTRILA 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.322 176.300 0.037 0.000 1.140 2 M CA 0.000 55.326 55.300 0.044 0.000 0.988 2 M CB 0.000 32.638 32.600 0.064 0.000 1.302 3 N N 1.593 120.310 118.700 0.029 0.000 2.453 3 N HA 0.382 5.122 4.740 0.000 0.000 0.253 3 N C -2.939 172.584 175.510 0.021 0.000 1.252 3 N CA -0.763 52.300 53.050 0.021 0.000 0.917 3 N CB -0.144 38.352 38.487 0.014 0.000 1.117 3 N HN 0.195 nan 8.380 nan 0.000 0.442 4 P HA 0.127 nan 4.420 nan 0.000 0.270 4 P C -0.565 176.729 177.300 -0.010 0.000 1.223 4 P CA -0.397 62.706 63.100 0.006 0.000 0.785 4 P CB 0.458 32.160 31.700 0.003 0.000 0.923 5 L N 2.802 124.005 121.223 -0.034 0.000 2.333 5 L HA 0.481 4.821 4.340 0.000 0.000 0.280 5 L C -0.986 175.829 176.870 -0.092 0.000 1.004 5 L CA -0.414 54.387 54.840 -0.066 0.000 0.820 5 L CB 0.721 42.716 42.059 -0.107 0.000 1.247 5 L HN 0.226 nan 8.230 nan 0.000 0.416 6 I N 6.331 126.857 120.570 -0.074 0.000 2.331 6 I HA 0.332 4.502 4.170 0.000 0.000 0.292 6 I C -0.453 175.608 176.117 -0.095 0.000 0.998 6 I CA -0.352 60.902 61.300 -0.076 0.000 1.267 6 I CB 1.185 39.157 38.000 -0.046 0.000 1.386 6 I HN 0.512 nan 8.210 nan 0.000 0.476 7 I N 7.140 127.631 120.570 -0.130 0.000 2.330 7 I HA 0.245 4.416 4.170 0.000 0.000 0.286 7 I C 0.183 176.260 176.117 -0.067 0.000 1.025 7 I CA -0.586 60.637 61.300 -0.128 0.000 1.197 7 I CB 0.873 38.719 38.000 -0.255 0.000 1.358 7 I HN 0.451 nan 8.210 nan 0.000 0.467 8 K N 8.189 128.572 120.400 -0.028 0.000 2.227 8 K HA 0.470 4.790 4.320 0.000 0.000 0.280 8 K C -1.072 175.537 176.600 0.015 0.000 1.041 8 K CA -0.435 55.851 56.287 -0.001 0.000 0.905 8 K CB 0.966 33.466 32.500 0.000 0.000 1.068 8 K HN 0.605 nan 8.250 nan 0.000 0.470 9 L N 3.582 124.826 121.223 0.035 0.000 2.272 9 L HA 0.361 4.701 4.340 0.000 0.000 0.289 9 L C 1.059 177.960 176.870 0.052 0.000 1.032 9 L CA -1.019 53.842 54.840 0.034 0.000 0.810 9 L CB 1.473 43.540 42.059 0.014 0.000 1.205 9 L HN 0.693 nan 8.230 nan 0.000 0.422 10 G N 1.473 110.303 108.800 0.050 0.000 2.594 10 G HA2 0.282 4.242 3.960 0.000 0.000 0.243 10 G HA3 0.282 4.242 3.960 0.000 0.000 0.243 10 G C 1.001 175.929 174.900 0.046 0.000 1.229 10 G CA 0.103 45.234 45.100 0.052 0.000 0.843 10 G HN 0.836 nan 8.290 nan 0.000 0.578 11 G N -0.430 108.398 108.800 0.047 0.000 2.440 11 G HA2 -0.198 3.762 3.960 0.000 0.000 0.218 11 G HA3 -0.198 3.762 3.960 0.000 0.000 0.218 11 G C 1.870 176.787 174.900 0.028 0.000 1.154 11 G CA 2.094 47.217 45.100 0.040 0.000 0.767 11 G HN 1.195 nan 8.290 nan 0.000 0.552 12 V N -0.636 119.304 119.914 0.044 0.000 2.469 12 V HA -0.087 4.033 4.120 0.000 0.000 0.251 12 V C 2.566 178.685 176.094 0.042 0.000 1.064 12 V CA 1.805 64.139 62.300 0.057 0.000 1.066 12 V CB -0.586 31.291 31.823 0.090 0.000 0.667 12 V HN 0.307 nan 8.190 nan 0.000 0.461 13 L N -0.545 120.694 121.223 0.027 0.000 2.044 13 L HA -0.010 4.330 4.340 0.000 0.000 0.205 13 L C 2.532 179.292 176.870 -0.184 0.000 1.075 13 L CA 1.647 56.428 54.840 -0.099 0.000 0.747 13 L CB -0.155 41.873 42.059 -0.051 0.000 0.903 13 L HN 0.283 nan 8.230 nan 0.000 0.435 14 L N -0.563 120.600 121.223 -0.100 0.000 2.191 14 L HA -0.207 4.133 4.340 0.000 0.000 0.212 14 L C 1.367 178.184 176.870 -0.089 0.000 1.103 14 L CA 0.828 55.607 54.840 -0.103 0.000 0.769 14 L CB -0.648 41.386 42.059 -0.042 0.000 0.908 14 L HN 0.290 nan 8.230 nan 0.000 0.438 15 D N -0.755 119.609 120.400 -0.059 0.000 2.328 15 D HA 0.011 4.651 4.640 0.000 0.000 0.226 15 D C 0.709 176.978 176.300 -0.053 0.000 1.066 15 D CA 0.386 54.367 54.000 -0.032 0.000 0.861 15 D CB 0.439 41.239 40.800 -0.001 0.000 0.912 15 D HN 0.048 nan 8.370 nan 0.000 0.521 16 S N 0.121 115.741 115.700 -0.133 0.000 2.640 16 S HA 0.169 4.639 4.470 0.000 0.000 0.320 16 S C 0.848 175.285 174.600 -0.271 0.000 1.097 16 S CA -0.645 57.450 58.200 -0.175 0.000 1.092 16 S CB 1.764 64.829 63.200 -0.226 0.000 0.988 16 S HN -0.109 nan 8.310 nan 0.000 0.470 17 E N 2.872 122.991 120.200 -0.134 0.000 2.204 17 E HA -0.151 4.199 4.350 0.000 0.000 0.195 17 E C 1.680 178.161 176.600 -0.197 0.000 0.990 17 E CA 1.251 57.600 56.400 -0.084 0.000 0.821 17 E CB 0.092 29.881 29.700 0.148 0.000 0.750 17 E HN 0.887 nan 8.360 nan 0.000 0.477 18 E N -0.096 119.979 120.200 -0.209 0.000 2.047 18 E HA -0.194 4.156 4.350 0.000 0.000 0.191 18 E C 1.977 178.234 176.600 -0.571 0.000 0.987 18 E CA 0.939 57.203 56.400 -0.228 0.000 0.799 18 E CB -0.121 29.530 29.700 -0.080 0.000 0.752 18 E HN 0.265 nan 8.360 nan 0.000 0.449 19 A N 1.254 123.394 122.820 -1.132 0.000 1.917 19 A HA -0.188 4.133 4.320 0.000 0.000 0.219 19 A C 2.231 179.281 177.584 -0.890 0.000 1.182 19 A CA 1.412 52.381 52.037 -1.780 0.000 0.633 19 A CB -0.729 16.991 19.000 -2.132 0.000 0.819 19 A HN 0.342 nan 8.150 nan 0.000 0.448 20 L N -1.203 119.557 121.223 -0.772 0.000 2.072 20 L HA -0.158 4.182 4.340 0.000 0.000 0.205 20 L C 2.692 179.169 176.870 -0.655 0.000 1.079 20 L CA 1.604 55.965 54.840 -0.798 0.000 0.752 20 L CB -0.453 40.786 42.059 -1.365 0.000 0.906 20 L HN 0.481 nan 8.230 nan 0.000 0.436 21 E N 0.787 120.626 120.200 -0.601 0.000 2.085 21 E HA -0.232 4.118 4.350 0.000 0.000 0.194 21 E C 2.242 178.846 176.600 0.007 0.000 0.994 21 E CA 1.578 57.960 56.400 -0.030 0.000 0.801 21 E CB -0.016 29.813 29.700 0.215 0.000 0.743 21 E HN 0.208 nan 8.360 nan 0.000 0.453 22 R N -0.484 119.970 120.500 -0.077 0.000 2.081 22 R HA -0.102 4.238 4.340 0.000 0.000 0.235 22 R C 2.427 178.715 176.300 -0.020 0.000 1.131 22 R CA 1.241 57.347 56.100 0.009 0.000 0.960 22 R CB -0.513 29.838 30.300 0.085 0.000 0.856 22 R HN 0.253 nan 8.270 nan 0.000 0.436 23 L N 0.074 121.221 121.223 -0.127 0.000 1.994 23 L HA -0.109 4.231 4.340 0.000 0.000 0.208 23 L C 1.768 178.488 176.870 -0.250 0.000 1.071 23 L CA 1.789 56.521 54.840 -0.181 0.000 0.745 23 L CB -0.511 41.347 42.059 -0.335 0.000 0.892 23 L HN -0.009 nan 8.230 nan 0.000 0.431 24 F N -0.565 119.234 119.950 -0.252 0.000 2.259 24 F HA -0.101 4.426 4.527 0.000 0.000 0.298 24 F C 2.552 178.151 175.800 -0.335 0.000 1.088 24 F CA 1.306 59.094 58.000 -0.353 0.000 1.358 24 F CB -0.652 37.996 39.000 -0.586 0.000 1.040 24 F HN 0.050 nan 8.300 nan 0.000 0.505 25 S N 0.087 115.740 115.700 -0.077 0.000 2.356 25 S HA -0.212 4.258 4.470 0.000 0.000 0.223 25 S C 2.417 177.082 174.600 0.108 0.000 1.032 25 S CA 1.134 59.389 58.200 0.092 0.000 1.005 25 S CB -0.739 62.549 63.200 0.148 0.000 0.867 25 S HN 0.374 nan 8.310 nan 0.000 0.449 26 A N 1.407 124.276 122.820 0.081 0.000 1.908 26 A HA -0.069 4.251 4.320 0.000 0.000 0.218 26 A C 2.133 179.847 177.584 0.215 0.000 1.181 26 A CA 1.291 53.397 52.037 0.115 0.000 0.627 26 A CB -0.803 18.233 19.000 0.060 0.000 0.818 26 A HN 0.456 nan 8.150 nan 0.000 0.445 27 L N -0.726 120.589 121.223 0.154 0.000 2.046 27 L HA -0.179 4.161 4.340 0.000 0.000 0.208 27 L C 2.572 179.576 176.870 0.224 0.000 1.077 27 L CA 1.176 56.118 54.840 0.171 0.000 0.747 27 L CB -0.601 41.431 42.059 -0.046 0.000 0.896 27 L HN 0.263 nan 8.230 nan 0.000 0.432 28 V N 0.221 120.248 119.914 0.188 0.000 2.233 28 V HA -0.352 3.768 4.120 0.000 0.000 0.247 28 V C 2.213 178.413 176.094 0.177 0.000 1.050 28 V CA 2.398 64.811 62.300 0.189 0.000 1.010 28 V CB -0.790 31.158 31.823 0.209 0.000 0.637 28 V HN 0.551 nan 8.190 nan 0.000 0.444 29 N N -0.791 118.017 118.700 0.179 0.000 2.037 29 N HA -0.309 4.431 4.740 0.000 0.000 0.196 29 N C 1.912 177.543 175.510 0.202 0.000 1.034 29 N CA 2.251 55.398 53.050 0.161 0.000 0.861 29 N CB -0.387 38.190 38.487 0.150 0.000 1.039 29 N HN 0.557 nan 8.380 nan 0.000 0.427 30 Y N 0.973 121.381 120.300 0.180 0.000 2.128 30 Y HA -0.123 4.427 4.550 0.000 0.000 0.284 30 Y C 2.107 178.145 175.900 0.230 0.000 1.154 30 Y CA 1.711 59.978 58.100 0.279 0.000 1.149 30 Y CB -0.208 38.474 38.460 0.369 0.000 0.976 30 Y HN 0.057 nan 8.280 nan 0.000 0.505 31 R N 0.167 120.765 120.500 0.162 0.000 2.235 31 R HA -0.110 4.230 4.340 0.000 0.000 0.213 31 R C 2.189 178.462 176.300 -0.045 0.000 1.059 31 R CA 1.006 57.128 56.100 0.037 0.000 0.997 31 R CB -0.244 30.133 30.300 0.128 0.000 0.884 31 R HN 0.431 nan 8.270 nan 0.000 0.462 32 E N 0.103 120.283 120.200 -0.034 0.000 2.358 32 E HA -0.050 4.300 4.350 0.000 0.000 0.195 32 E C 0.506 177.008 176.600 -0.164 0.000 1.010 32 E CA 0.937 57.300 56.400 -0.061 0.000 0.856 32 E CB 0.327 30.020 29.700 -0.010 0.000 0.795 32 E HN 0.124 nan 8.360 nan 0.000 0.504 33 S N -0.616 114.894 115.700 -0.316 0.000 2.632 33 S HA 0.165 4.635 4.470 0.000 0.000 0.237 33 S C -0.443 173.567 174.600 -0.983 0.000 1.037 33 S CA -0.448 57.386 58.200 -0.610 0.000 1.009 33 S CB 0.515 63.300 63.200 -0.692 0.000 0.974 33 S HN 0.272 nan 8.310 nan 0.000 0.544 34 H N 0.600 119.449 119.070 -0.368 0.000 2.865 34 H HA 0.350 4.906 4.556 0.000 0.000 0.362 34 H C -0.626 174.521 175.328 -0.301 0.000 1.114 34 H CA -0.541 55.252 56.048 -0.425 0.000 1.208 34 H CB 1.186 30.444 29.762 -0.840 0.000 1.727 34 H HN 0.011 nan 8.280 nan 0.000 0.534 35 Q N 1.045 120.831 119.800 -0.023 0.000 2.204 35 Q HA 0.107 4.447 4.340 0.000 0.000 0.209 35 Q C 0.742 176.788 176.000 0.076 0.000 0.861 35 Q CA -0.280 55.531 55.803 0.012 0.000 0.971 35 Q CB 0.685 29.425 28.738 0.003 0.000 1.095 35 Q HN 0.412 nan 8.270 nan 0.000 0.486 36 R N 2.716 123.307 120.500 0.151 0.000 2.522 36 R HA 0.090 4.430 4.340 0.000 0.000 0.284 36 R C -2.239 174.149 176.300 0.147 0.000 1.032 36 R CA -1.182 55.026 56.100 0.179 0.000 1.049 36 R CB 0.310 30.780 30.300 0.284 0.000 0.956 36 R HN -0.121 nan 8.270 nan 0.000 0.422 37 P HA 0.038 nan 4.420 nan 0.000 0.271 37 P C -0.964 176.350 177.300 0.024 0.000 1.226 37 P CA 0.309 63.440 63.100 0.053 0.000 0.765 37 P CB 0.508 32.231 31.700 0.038 0.000 0.835 38 L N 3.554 124.781 121.223 0.006 0.000 2.329 38 L HA 0.619 4.959 4.340 0.000 0.000 0.279 38 L C -0.289 176.552 176.870 -0.049 0.000 1.014 38 L CA -1.077 53.719 54.840 -0.074 0.000 0.814 38 L CB 2.067 44.043 42.059 -0.139 0.000 1.257 38 L HN 0.057 nan 8.230 nan 0.000 0.424 39 V N 3.875 123.745 119.914 -0.073 0.000 2.709 39 V HA 0.482 4.602 4.120 0.000 0.000 0.308 39 V C -0.167 175.889 176.094 -0.063 0.000 1.062 39 V CA -0.416 61.862 62.300 -0.037 0.000 0.901 39 V CB 2.558 34.370 31.823 -0.018 0.000 1.003 39 V HN 0.522 nan 8.190 nan 0.000 0.425 40 I N 4.012 124.568 120.570 -0.024 0.000 2.392 40 I HA 0.577 4.747 4.170 0.000 0.000 0.295 40 I C -0.616 175.527 176.117 0.044 0.000 0.985 40 I CA -0.718 60.575 61.300 -0.011 0.000 1.221 40 I CB 1.992 39.998 38.000 0.009 0.000 1.366 40 I HN 0.276 nan 8.210 nan 0.000 0.467 41 V N 5.269 125.203 119.914 0.034 0.000 2.680 41 V HA 0.525 4.645 4.120 0.000 0.000 0.309 41 V C -0.905 175.236 176.094 0.078 0.000 1.052 41 V CA -0.583 61.730 62.300 0.021 0.000 0.908 41 V CB 1.860 33.668 31.823 -0.025 0.000 1.001 41 V HN 0.940 nan 8.190 nan 0.000 0.431 42 H N 1.167 120.246 119.070 0.015 0.000 3.016 42 H HA 0.861 5.417 4.556 0.000 0.000 0.362 42 H C -0.087 175.257 175.328 0.026 0.000 1.233 42 H CA -0.131 55.928 56.048 0.018 0.000 1.124 42 H CB 1.677 31.454 29.762 0.025 0.000 1.850 42 H HN 0.738 nan 8.280 nan 0.000 0.549 43 G N -0.456 108.403 108.800 0.098 0.000 2.945 43 G HA2 0.425 4.385 3.960 0.000 0.000 0.156 43 G HA3 0.425 4.385 3.960 0.000 0.000 0.156 43 G C 0.662 175.689 174.900 0.212 0.000 1.375 43 G CA -0.562 44.587 45.100 0.081 0.000 1.039 43 G HN 0.877 nan 8.290 nan 0.000 0.586 44 G N -1.468 107.406 108.800 0.123 0.000 2.576 44 G HA2 0.448 4.409 3.960 0.000 0.000 0.210 44 G HA3 0.448 4.409 3.960 0.000 0.000 0.210 44 G C 1.145 176.095 174.900 0.082 0.000 1.143 44 G CA 1.074 46.241 45.100 0.112 0.000 0.819 44 G HN 1.922 nan 8.290 nan 0.000 0.534 45 G N -0.452 108.387 108.800 0.065 0.000 2.569 45 G HA2 -0.325 3.635 3.960 0.000 0.000 0.259 45 G HA3 -0.325 3.635 3.960 0.000 0.000 0.259 45 G C 1.471 176.393 174.900 0.037 0.000 1.263 45 G CA 1.121 46.248 45.100 0.044 0.000 0.928 45 G HN 1.432 nan 8.290 nan 0.000 0.572 46 C N 0.132 119.450 119.300 0.030 0.000 2.562 46 C HA 0.410 4.870 4.460 0.000 0.000 0.266 46 C C 2.932 177.938 174.990 0.026 0.000 1.382 46 C CA 1.571 60.605 59.018 0.027 0.000 1.742 46 C CB -1.780 25.974 27.740 0.023 0.000 1.812 46 C HN 1.723 nan 8.230 nan 0.000 0.559 47 V N 0.239 120.171 119.914 0.029 0.000 2.515 47 V HA -0.073 4.047 4.120 0.000 0.000 0.250 47 V C 2.327 178.437 176.094 0.027 0.000 1.058 47 V CA 2.060 64.376 62.300 0.028 0.000 1.064 47 V CB -1.358 30.483 31.823 0.031 0.000 0.675 47 V HN 0.406 nan 8.190 nan 0.000 0.461 48 V N 1.696 121.628 119.914 0.031 0.000 2.261 48 V HA -0.217 3.903 4.120 0.000 0.000 0.246 48 V C 2.616 178.723 176.094 0.021 0.000 1.047 48 V CA 2.607 64.923 62.300 0.028 0.000 1.015 48 V CB -0.874 30.968 31.823 0.032 0.000 0.642 48 V HN 0.559 nan 8.190 nan 0.000 0.446 49 D N -0.247 120.166 120.400 0.022 0.000 2.117 49 D HA -0.172 4.468 4.640 0.000 0.000 0.197 49 D C 2.128 178.437 176.300 0.016 0.000 0.987 49 D CA 1.226 55.237 54.000 0.018 0.000 0.829 49 D CB -0.265 40.546 40.800 0.019 0.000 0.961 49 D HN 0.545 nan 8.370 nan 0.000 0.460 50 E N -0.032 120.178 120.200 0.016 0.000 2.077 50 E HA -0.134 4.216 4.350 0.000 0.000 0.193 50 E C 2.041 178.648 176.600 0.011 0.000 0.989 50 E CA 0.234 56.642 56.400 0.014 0.000 0.800 50 E CB -0.058 29.651 29.700 0.015 0.000 0.746 50 E HN 0.072 nan 8.360 nan 0.000 0.452 51 L N 0.691 121.921 121.223 0.012 0.000 2.017 51 L HA -0.200 4.140 4.340 0.000 0.000 0.208 51 L C 2.109 178.984 176.870 0.007 0.000 1.073 51 L CA 1.696 56.542 54.840 0.009 0.000 0.745 51 L CB -0.333 41.732 42.059 0.010 0.000 0.894 51 L HN 0.153 nan 8.230 nan 0.000 0.432 52 M N -0.039 119.567 119.600 0.009 0.000 2.080 52 M HA -0.218 4.262 4.480 0.000 0.000 0.260 52 M C 2.520 178.824 176.300 0.007 0.000 1.068 52 M CA 2.473 57.778 55.300 0.007 0.000 1.109 52 M CB -1.597 31.009 32.600 0.010 0.000 1.342 52 M HN 0.408 nan 8.290 nan 0.000 0.405 53 K N 0.383 120.787 120.400 0.008 0.000 2.026 53 K HA 0.004 4.324 4.320 0.000 0.000 0.208 53 K C 2.287 178.890 176.600 0.006 0.000 1.048 53 K CA 1.730 58.022 56.287 0.008 0.000 0.929 53 K CB -2.018 30.487 32.500 0.009 0.000 0.713 53 K HN 0.568 nan 8.250 nan 0.000 0.439 54 G N 0.731 109.535 108.800 0.006 0.000 2.469 54 G HA2 -0.153 3.807 3.960 0.000 0.000 0.220 54 G HA3 -0.153 3.807 3.960 0.000 0.000 0.220 54 G C 1.493 176.395 174.900 0.003 0.000 1.136 54 G CA 1.099 46.202 45.100 0.004 0.000 0.759 54 G HN 0.443 nan 8.290 nan 0.000 0.562 55 L N -0.267 120.958 121.223 0.002 0.000 2.611 55 L HA 0.234 4.574 4.340 0.000 0.000 0.229 55 L C 0.449 177.320 176.870 0.002 0.000 1.137 55 L CA -0.219 54.621 54.840 0.001 0.000 0.901 55 L CB -0.468 41.591 42.059 -0.000 0.000 1.098 55 L HN 0.197 nan 8.230 nan 0.000 0.456 56 N N 0.687 119.389 118.700 0.003 0.000 2.714 56 N HA -0.203 4.537 4.740 0.000 0.000 0.252 56 N C -0.700 174.812 175.510 0.003 0.000 1.014 56 N CA 0.363 53.415 53.050 0.003 0.000 0.735 56 N CB -1.074 37.414 38.487 0.003 0.000 0.924 56 N HN 0.280 nan 8.380 nan 0.000 0.540 57 L N 0.289 121.514 121.223 0.004 0.000 2.283 57 L HA 0.447 4.787 4.340 0.000 0.000 0.281 57 L C -1.980 174.894 176.870 0.006 0.000 1.033 57 L CA -1.724 53.118 54.840 0.004 0.000 0.848 57 L CB 0.865 42.926 42.059 0.003 0.000 1.226 57 L HN -0.127 nan 8.230 nan 0.000 0.429 58 P HA 0.053 nan 4.420 nan 0.000 0.268 58 P C -0.473 176.833 177.300 0.010 0.000 1.205 58 P CA -0.202 62.903 63.100 0.008 0.000 0.771 58 P CB 0.919 32.624 31.700 0.008 0.000 0.858 59 V N 3.906 123.826 119.914 0.011 0.000 2.406 59 V HA 0.197 4.317 4.120 0.000 0.000 0.272 59 V C 0.606 176.708 176.094 0.013 0.000 1.043 59 V CA -0.250 62.057 62.300 0.013 0.000 0.915 59 V CB 0.659 32.490 31.823 0.014 0.000 0.988 59 V HN 0.472 nan 8.190 nan 0.000 0.466 60 K N 5.067 125.475 120.400 0.014 0.000 2.130 60 K HA 0.558 4.878 4.320 0.000 0.000 0.268 60 K C -0.584 176.024 176.600 0.014 0.000 0.983 60 K CA -0.716 55.579 56.287 0.013 0.000 0.893 60 K CB 1.168 33.676 32.500 0.013 0.000 1.066 60 K HN 0.590 nan 8.250 nan 0.000 0.450 61 K N 2.537 122.944 120.400 0.012 0.000 2.203 61 K HA 0.294 4.614 4.320 0.000 0.000 0.251 61 K C -1.196 175.410 176.600 0.010 0.000 0.944 61 K CA -0.913 55.380 56.287 0.011 0.000 0.829 61 K CB 1.783 34.289 32.500 0.010 0.000 1.125 61 K HN 0.272 nan 8.250 nan 0.000 0.430 62 K N 1.842 122.248 120.400 0.009 0.000 2.507 62 K HA 0.174 4.494 4.320 0.000 0.000 0.253 62 K C -0.867 175.737 176.600 0.006 0.000 0.969 62 K CA -0.317 55.975 56.287 0.007 0.000 0.908 62 K CB 0.592 33.096 32.500 0.007 0.000 1.127 62 K HN 0.607 nan 8.250 nan 0.000 0.437 63 N N 3.349 122.052 118.700 0.005 0.000 2.727 63 N HA -0.239 4.501 4.740 0.000 0.000 0.249 63 N C 0.428 175.941 175.510 0.005 0.000 1.048 63 N CA 1.791 54.843 53.050 0.004 0.000 0.714 63 N CB -1.116 37.373 38.487 0.003 0.000 0.959 63 N HN 0.979 nan 8.380 nan 0.000 0.544 64 G N -2.983 105.821 108.800 0.006 0.000 2.195 64 G HA2 -0.262 3.699 3.960 0.000 0.000 0.246 64 G HA3 -0.262 3.699 3.960 0.000 0.000 0.246 64 G C -0.373 174.532 174.900 0.008 0.000 0.984 64 G CA 0.362 45.466 45.100 0.007 0.000 0.633 64 G HN 0.421 nan 8.290 nan 0.000 0.525 65 L N 0.830 122.058 121.223 0.008 0.000 2.334 65 L HA 0.635 4.975 4.340 0.000 0.000 0.276 65 L C 0.833 177.711 176.870 0.013 0.000 1.014 65 L CA -1.081 53.765 54.840 0.010 0.000 0.815 65 L CB 1.562 43.626 42.059 0.009 0.000 1.268 65 L HN 0.189 nan 8.230 nan 0.000 0.428 66 R N 1.713 122.223 120.500 0.017 0.000 2.347 66 R HA 0.355 4.695 4.340 0.000 0.000 0.304 66 R C -0.761 175.554 176.300 0.025 0.000 1.072 66 R CA -0.684 55.428 56.100 0.020 0.000 0.980 66 R CB 0.509 30.822 30.300 0.022 0.000 0.986 66 R HN 0.300 nan 8.270 nan 0.000 0.448 67 V N 3.380 123.309 119.914 0.024 0.000 2.529 67 V HA 0.015 4.135 4.120 0.000 0.000 0.292 67 V C 0.566 176.685 176.094 0.041 0.000 1.028 67 V CA 0.508 62.826 62.300 0.031 0.000 1.074 67 V CB 1.124 32.962 31.823 0.026 0.000 0.958 67 V HN 0.771 nan 8.190 nan 0.000 0.481 68 T N 7.355 121.947 114.554 0.062 0.000 3.241 68 T HA 0.340 4.690 4.350 0.000 0.000 0.387 68 T C -2.532 172.241 174.700 0.121 0.000 1.451 68 T CA -0.991 61.155 62.100 0.077 0.000 1.363 68 T CB 1.141 70.063 68.868 0.090 0.000 1.074 68 T HN 0.468 nan 8.240 nan 0.000 0.598 69 P HA 0.317 nan 4.420 nan 0.000 0.274 69 P C 0.945 178.268 177.300 0.039 0.000 1.256 69 P CA -0.443 62.717 63.100 0.101 0.000 0.795 69 P CB 0.589 32.319 31.700 0.051 0.000 1.038 70 A N 1.591 124.444 122.820 0.054 0.000 1.948 70 A HA -0.230 4.090 4.320 0.000 0.000 0.220 70 A C 1.458 178.961 177.584 -0.136 0.000 1.177 70 A CA 2.373 54.338 52.037 -0.120 0.000 0.636 70 A CB -1.641 17.389 19.000 0.051 0.000 0.815 70 A HN 0.683 nan 8.150 nan 0.000 0.449 71 D N -1.326 119.042 120.400 -0.053 0.000 2.336 71 D HA -0.020 4.620 4.640 0.000 0.000 0.229 71 D C 1.345 177.619 176.300 -0.045 0.000 1.061 71 D CA 0.737 54.712 54.000 -0.043 0.000 0.875 71 D CB -0.193 40.597 40.800 -0.016 0.000 0.904 71 D HN 0.647 nan 8.370 nan 0.000 0.525 72 Q N -1.003 118.761 119.800 -0.059 0.000 2.342 72 Q HA 0.207 4.547 4.340 0.000 0.000 0.261 72 Q C 1.551 177.512 176.000 -0.065 0.000 0.841 72 Q CA -0.353 55.424 55.803 -0.044 0.000 0.969 72 Q CB 0.322 29.050 28.738 -0.016 0.000 1.136 72 Q HN 0.126 nan 8.270 nan 0.000 0.528 73 I N 2.298 122.788 120.570 -0.132 0.000 2.264 73 I HA -0.268 3.902 4.170 0.000 0.000 0.248 73 I C 1.254 177.316 176.117 -0.093 0.000 1.111 73 I CA 1.726 62.942 61.300 -0.140 0.000 1.382 73 I CB -0.052 37.746 38.000 -0.337 0.000 1.060 73 I HN 0.089 nan 8.210 nan 0.000 0.418 74 D N 0.178 120.517 120.400 -0.100 0.000 2.144 74 D HA -0.104 4.536 4.640 0.000 0.000 0.200 74 D C 2.330 178.607 176.300 -0.039 0.000 0.978 74 D CA 1.480 55.441 54.000 -0.064 0.000 0.833 74 D CB -0.180 40.583 40.800 -0.062 0.000 0.961 74 D HN 0.405 nan 8.370 nan 0.000 0.470 75 I N 0.578 121.127 120.570 -0.034 0.000 2.226 75 I HA -0.214 3.956 4.170 0.000 0.000 0.245 75 I C 2.335 178.448 176.117 -0.008 0.000 1.100 75 I CA 0.740 62.029 61.300 -0.019 0.000 1.374 75 I CB -0.106 37.885 38.000 -0.015 0.000 1.057 75 I HN -0.059 nan 8.210 nan 0.000 0.413 76 I N 0.150 120.716 120.570 -0.006 0.000 2.252 76 I HA -0.262 3.908 4.170 0.000 0.000 0.245 76 I C 2.539 178.667 176.117 0.018 0.000 1.102 76 I CA 1.464 62.770 61.300 0.010 0.000 1.385 76 I CB -0.540 37.469 38.000 0.014 0.000 1.064 76 I HN 0.204 nan 8.210 nan 0.000 0.414 77 T N 0.473 115.032 114.554 0.009 0.000 2.720 77 T HA -0.158 4.192 4.350 0.000 0.000 0.268 77 T C 1.914 176.619 174.700 0.007 0.000 1.037 77 T CA 1.573 63.681 62.100 0.015 0.000 1.144 77 T CB -0.752 68.115 68.868 -0.002 0.000 0.864 77 T HN 0.603 nan 8.240 nan 0.000 0.444 78 G N 1.026 109.823 108.800 -0.004 0.000 2.446 78 G HA2 -0.084 3.876 3.960 0.000 0.000 0.217 78 G HA3 -0.084 3.876 3.960 0.000 0.000 0.217 78 G C 1.815 176.723 174.900 0.013 0.000 1.168 78 G CA 0.939 46.037 45.100 -0.005 0.000 0.771 78 G HN 0.591 nan 8.290 nan 0.000 0.551 79 A N -0.205 122.628 122.820 0.021 0.000 1.930 79 A HA 0.201 4.521 4.320 0.000 0.000 0.217 79 A C 2.251 179.869 177.584 0.057 0.000 1.175 79 A CA 1.712 53.769 52.037 0.032 0.000 0.627 79 A CB -0.245 18.772 19.000 0.030 0.000 0.815 79 A HN 0.442 nan 8.150 nan 0.000 0.443 80 L N -1.127 120.138 121.223 0.070 0.000 2.265 80 L HA 0.395 4.735 4.340 0.000 0.000 0.195 80 L C 2.433 179.399 176.870 0.160 0.000 1.083 80 L CA 2.079 56.988 54.840 0.116 0.000 0.798 80 L CB -1.342 40.770 42.059 0.088 0.000 0.989 80 L HN 0.242 nan 8.230 nan 0.000 0.472 81 A N -0.503 122.380 122.820 0.104 0.000 2.014 81 A HA 0.158 4.478 4.320 0.000 0.000 0.218 81 A C 2.010 179.639 177.584 0.075 0.000 1.163 81 A CA 1.325 53.421 52.037 0.099 0.000 0.652 81 A CB -1.085 17.937 19.000 0.035 0.000 0.808 81 A HN 0.551 nan 8.150 nan 0.000 0.449 82 G N -1.360 107.468 108.800 0.047 0.000 2.695 82 G HA2 0.104 4.064 3.960 0.000 0.000 0.219 82 G HA3 0.104 4.064 3.960 0.000 0.000 0.219 82 G C 1.485 176.406 174.900 0.035 0.000 1.295 82 G CA 1.167 46.281 45.100 0.023 0.000 0.882 82 G HN 0.315 nan 8.290 nan 0.000 0.570 83 T N 2.052 116.626 114.554 0.033 0.000 2.674 83 T HA -0.019 4.331 4.350 0.000 0.000 0.265 83 T C 2.777 177.494 174.700 0.028 0.000 1.039 83 T CA 1.896 64.011 62.100 0.026 0.000 1.150 83 T CB -0.551 68.332 68.868 0.023 0.000 0.864 83 T HN 0.348 nan 8.240 nan 0.000 0.427 84 A N 1.960 124.808 122.820 0.047 0.000 1.877 84 A HA -0.166 4.154 4.320 0.000 0.000 0.216 84 A C 2.275 179.784 177.584 -0.125 0.000 1.186 84 A CA 1.771 53.806 52.037 -0.003 0.000 0.620 84 A CB -0.888 18.162 19.000 0.083 0.000 0.822 84 A HN 0.568 nan 8.150 nan 0.000 0.443 85 N N -0.722 117.987 118.700 0.015 0.000 2.084 85 N HA -0.180 4.560 4.740 0.000 0.000 0.190 85 N C 1.501 177.016 175.510 0.008 0.000 1.030 85 N CA 1.586 54.653 53.050 0.028 0.000 0.849 85 N CB -0.071 38.567 38.487 0.252 0.000 1.012 85 N HN 0.190 nan 8.380 nan 0.000 0.423 86 K N 0.376 120.790 120.400 0.023 0.000 2.217 86 K HA 0.059 4.379 4.320 0.000 0.000 0.202 86 K C 1.979 178.585 176.600 0.009 0.000 1.051 86 K CA 0.770 57.066 56.287 0.015 0.000 0.952 86 K CB -0.737 31.766 32.500 0.006 0.000 0.736 86 K HN 0.166 nan 8.250 nan 0.000 0.453 87 T N 1.408 115.972 114.554 0.017 0.000 2.684 87 T HA -0.094 4.256 4.350 0.000 0.000 0.267 87 T C 1.734 176.521 174.700 0.145 0.000 1.036 87 T CA 1.164 63.305 62.100 0.067 0.000 1.148 87 T CB -0.235 68.685 68.868 0.087 0.000 0.863 87 T HN 0.078 nan 8.240 nan 0.000 0.436 88 L N 0.415 121.680 121.223 0.069 0.000 2.046 88 L HA -0.058 4.282 4.340 0.000 0.000 0.208 88 L C 2.460 179.382 176.870 0.088 0.000 1.077 88 L CA 1.186 56.090 54.840 0.108 0.000 0.747 88 L CB -0.626 41.457 42.059 0.040 0.000 0.896 88 L HN 0.264 nan 8.230 nan 0.000 0.432 89 L N -0.546 120.714 121.223 0.061 0.000 2.191 89 L HA -0.170 4.170 4.340 0.000 0.000 0.212 89 L C 2.786 179.649 176.870 -0.011 0.000 1.103 89 L CA 0.915 55.785 54.840 0.050 0.000 0.769 89 L CB -0.728 41.358 42.059 0.045 0.000 0.908 89 L HN 0.241 nan 8.230 nan 0.000 0.438 90 A N -0.715 122.076 122.820 -0.049 0.000 1.929 90 A HA -0.174 4.146 4.320 0.000 0.000 0.216 90 A C 1.899 179.332 177.584 -0.252 0.000 1.176 90 A CA 0.881 52.831 52.037 -0.145 0.000 0.628 90 A CB -0.744 18.147 19.000 -0.181 0.000 0.816 90 A HN 0.464 nan 8.150 nan 0.000 0.444 91 W N -0.042 121.050 121.300 -0.346 0.000 2.358 91 W HA -0.065 4.595 4.660 0.000 0.000 0.303 91 W C 2.765 178.907 176.519 -0.628 0.000 1.208 91 W CA 1.610 58.597 57.345 -0.596 0.000 1.274 91 W CB -0.187 28.605 29.460 -1.113 0.000 1.138 91 W HN 0.383 nan 8.180 nan 0.000 0.515 92 A N 0.310 122.930 122.820 -0.333 0.000 1.883 92 A HA -0.274 4.046 4.320 0.000 0.000 0.217 92 A C 1.892 179.527 177.584 0.085 0.000 1.186 92 A CA 2.322 54.374 52.037 0.025 0.000 0.624 92 A CB -0.825 18.289 19.000 0.189 0.000 0.822 92 A HN 0.171 nan 8.150 nan 0.000 0.444 93 K N 0.356 120.760 120.400 0.007 0.000 2.026 93 K HA -0.133 4.187 4.320 0.000 0.000 0.208 93 K C 2.028 178.606 176.600 -0.037 0.000 1.048 93 K CA 2.064 58.349 56.287 -0.003 0.000 0.929 93 K CB -0.367 32.110 32.500 -0.037 0.000 0.713 93 K HN 0.438 nan 8.250 nan 0.000 0.439 94 K N -0.507 119.823 120.400 -0.116 0.000 2.127 94 K HA -0.215 4.106 4.320 0.000 0.000 0.208 94 K C 0.888 177.360 176.600 -0.213 0.000 1.047 94 K CA 1.952 58.111 56.287 -0.215 0.000 0.927 94 K CB -0.221 32.057 32.500 -0.370 0.000 0.716 94 K HN 0.384 nan 8.250 nan 0.000 0.450 95 H N 0.492 119.567 119.070 0.010 0.000 2.538 95 H HA 0.161 4.717 4.556 0.000 0.000 0.286 95 H C -0.231 175.154 175.328 0.095 0.000 1.035 95 H CA 0.256 56.361 56.048 0.095 0.000 1.169 95 H CB 0.343 30.230 29.762 0.209 0.000 1.417 95 H HN 0.233 nan 8.280 nan 0.000 0.567 96 Q N -0.406 119.468 119.800 0.123 0.000 2.481 96 Q HA -0.206 4.135 4.340 0.000 0.000 0.272 96 Q C -0.555 175.524 176.000 0.131 0.000 1.157 96 Q CA 0.561 56.423 55.803 0.098 0.000 0.935 96 Q CB -2.010 26.771 28.738 0.072 0.000 1.338 96 Q HN 0.576 nan 8.270 nan 0.000 0.494 97 I N 0.578 121.254 120.570 0.175 0.000 2.331 97 I HA 0.395 4.565 4.170 0.000 0.000 0.292 97 I C 0.712 176.927 176.117 0.164 0.000 0.998 97 I CA -0.469 60.941 61.300 0.184 0.000 1.267 97 I CB 1.480 39.636 38.000 0.259 0.000 1.386 97 I HN 0.192 nan 8.210 nan 0.000 0.476 98 A N 6.358 129.267 122.820 0.149 0.000 2.666 98 A HA 0.614 4.934 4.320 0.000 0.000 0.301 98 A C 0.343 178.080 177.584 0.255 0.000 1.470 98 A CA -0.228 51.925 52.037 0.193 0.000 1.159 98 A CB -0.442 18.655 19.000 0.162 0.000 1.116 98 A HN 0.771 nan 8.150 nan 0.000 0.548 99 A N 2.055 125.003 122.820 0.214 0.000 2.306 99 A HA 0.736 5.056 4.320 0.000 0.000 0.330 99 A C -0.413 177.256 177.584 0.142 0.000 1.146 99 A CA -0.455 51.699 52.037 0.194 0.000 0.827 99 A CB 1.144 20.257 19.000 0.188 0.000 1.178 99 A HN 0.928 nan 8.150 nan 0.000 0.490 100 V N 1.050 121.026 119.914 0.103 0.000 2.525 100 V HA 0.580 4.700 4.120 0.000 0.000 0.299 100 V C 0.703 176.829 176.094 0.053 0.000 1.034 100 V CA -0.306 62.005 62.300 0.018 0.000 0.863 100 V CB 1.640 33.406 31.823 -0.094 0.000 0.999 100 V HN 1.216 nan 8.190 nan 0.000 0.423 101 G N 4.775 113.606 108.800 0.053 0.000 2.390 101 G HA2 0.651 4.611 3.960 0.000 0.000 0.270 101 G HA3 0.651 4.611 3.960 0.000 0.000 0.270 101 G C -0.832 174.119 174.900 0.084 0.000 1.211 101 G CA -0.192 44.961 45.100 0.087 0.000 0.842 101 G HN 0.561 nan 8.290 nan 0.000 0.519 102 L N 0.832 122.128 121.223 0.121 0.000 2.327 102 L HA 0.662 5.002 4.340 0.000 0.000 0.258 102 L C -0.258 176.750 176.870 0.231 0.000 1.024 102 L CA -1.177 53.756 54.840 0.155 0.000 0.825 102 L CB 2.386 44.514 42.059 0.114 0.000 1.386 102 L HN 0.722 nan 8.230 nan 0.000 0.417 103 F N -1.023 118.926 119.950 -0.000 0.000 2.572 103 F HA 0.534 5.061 4.527 0.000 0.000 0.342 103 F C 0.710 176.498 175.800 -0.021 0.000 1.064 103 F CA -1.143 56.846 58.000 -0.019 0.000 1.008 103 F CB 0.986 39.978 39.000 -0.013 0.000 1.303 103 F HN 0.260 nan 8.300 nan 0.000 0.492 104 L N 1.447 122.406 121.223 -0.440 0.000 2.187 104 L HA -0.061 4.279 4.340 0.000 0.000 0.213 104 L C 2.400 178.890 176.870 -0.633 0.000 1.100 104 L CA 1.442 56.013 54.840 -0.448 0.000 0.765 104 L CB -1.050 40.806 42.059 -0.337 0.000 0.904 104 L HN 1.024 nan 8.230 nan 0.000 0.437 105 G N -1.164 106.791 108.800 -1.408 0.000 2.484 105 G HA2 -0.116 3.844 3.960 0.000 0.000 0.218 105 G HA3 -0.116 3.844 3.960 0.000 0.000 0.218 105 G C 0.403 175.153 174.900 -0.249 0.000 1.130 105 G CA -0.067 44.507 45.100 -0.878 0.000 0.784 105 G HN 0.236 nan 8.290 nan 0.000 0.543 106 D N 0.782 121.145 120.400 -0.062 0.000 2.434 106 D HA 0.330 4.970 4.640 0.000 0.000 0.252 106 D C 1.436 177.747 176.300 0.018 0.000 1.185 106 D CA 1.111 55.183 54.000 0.120 0.000 0.886 106 D CB 0.826 41.737 40.800 0.185 0.000 1.148 106 D HN 0.250 nan 8.370 nan 0.000 0.483 107 G N 3.385 112.199 108.800 0.025 0.000 2.187 107 G HA2 -0.344 3.616 3.960 0.000 0.000 0.261 107 G HA3 -0.344 3.616 3.960 0.000 0.000 0.261 107 G C 0.258 175.145 174.900 -0.021 0.000 1.000 107 G CA 0.225 45.327 45.100 0.004 0.000 0.718 107 G HN 0.697 nan 8.290 nan 0.000 0.519 108 D N -1.047 119.326 120.400 -0.045 0.000 2.702 108 D HA -0.195 4.445 4.640 0.000 0.000 0.233 108 D C 1.528 177.783 176.300 -0.075 0.000 1.164 108 D CA 1.280 55.236 54.000 -0.073 0.000 0.638 108 D CB -1.362 39.411 40.800 -0.045 0.000 1.041 108 D HN 0.551 nan 8.370 nan 0.000 0.422 109 S N -1.140 114.509 115.700 -0.086 0.000 2.370 109 S HA -0.079 4.391 4.470 0.000 0.000 0.226 109 S C 1.127 175.681 174.600 -0.077 0.000 1.033 109 S CA 0.696 58.855 58.200 -0.068 0.000 1.011 109 S CB 0.610 63.773 63.200 -0.061 0.000 0.852 109 S HN 0.282 nan 8.310 nan 0.000 0.457 110 V N 2.026 121.872 119.914 -0.112 0.000 2.525 110 V HA 0.299 4.420 4.120 0.000 0.000 0.299 110 V C -0.518 175.507 176.094 -0.115 0.000 1.034 110 V CA -0.909 61.330 62.300 -0.101 0.000 0.863 110 V CB 1.906 33.668 31.823 -0.102 0.000 0.999 110 V HN 0.128 nan 8.190 nan 0.000 0.423 111 K N 3.054 123.405 120.400 -0.083 0.000 2.218 111 K HA 0.684 5.005 4.320 0.000 0.000 0.276 111 K C -0.910 175.647 176.600 -0.071 0.000 1.022 111 K CA -0.333 55.909 56.287 -0.076 0.000 0.946 111 K CB 1.683 34.151 32.500 -0.053 0.000 1.000 111 K HN 0.438 nan 8.250 nan 0.000 0.468 112 V N 2.212 122.084 119.914 -0.069 0.000 2.638 112 V HA 0.295 4.415 4.120 0.000 0.000 0.306 112 V C -0.133 175.937 176.094 -0.040 0.000 1.052 112 V CA -0.886 61.380 62.300 -0.056 0.000 0.885 112 V CB 1.867 33.651 31.823 -0.065 0.000 0.999 112 V HN 0.998 nan 8.190 nan 0.000 0.424 113 T N 1.012 115.545 114.554 -0.034 0.000 2.950 113 T HA 0.561 4.911 4.350 0.000 0.000 0.288 113 T C -0.372 174.308 174.700 -0.034 0.000 1.035 113 T CA -0.706 61.375 62.100 -0.032 0.000 1.028 113 T CB 1.818 70.669 68.868 -0.028 0.000 1.109 113 T HN 0.663 nan 8.240 nan 0.000 0.514 114 Q N 0.947 120.722 119.800 -0.042 0.000 2.297 114 Q HA 0.171 4.511 4.340 0.000 0.000 0.267 114 Q C 0.604 176.581 176.000 -0.039 0.000 1.006 114 Q CA -0.686 55.086 55.803 -0.053 0.000 0.896 114 Q CB 0.847 29.537 28.738 -0.080 0.000 1.186 114 Q HN 0.716 nan 8.270 nan 0.000 0.392 115 L N 3.989 125.194 121.223 -0.031 0.000 2.027 115 L HA 0.056 4.396 4.340 0.000 0.000 0.206 115 L C -0.124 176.732 176.870 -0.022 0.000 1.074 115 L CA 1.986 56.813 54.840 -0.022 0.000 0.745 115 L CB 0.134 42.185 42.059 -0.014 0.000 0.898 115 L HN 0.796 nan 8.230 nan 0.000 0.433 116 D N -2.050 118.335 120.400 -0.025 0.000 2.931 116 D HA 0.102 4.742 4.640 0.000 0.000 0.215 116 D C 0.484 176.766 176.300 -0.029 0.000 1.297 116 D CA -0.219 53.768 54.000 -0.022 0.000 0.892 116 D CB 1.104 41.896 40.800 -0.013 0.000 1.642 116 D HN 0.149 nan 8.370 nan 0.000 0.560 117 E N 1.404 121.585 120.200 -0.031 0.000 2.147 117 E HA -0.214 4.136 4.350 0.000 0.000 0.199 117 E C 0.833 177.420 176.600 -0.022 0.000 1.005 117 E CA 1.267 57.646 56.400 -0.035 0.000 0.810 117 E CB 0.333 30.017 29.700 -0.026 0.000 0.736 117 E HN 0.556 nan 8.360 nan 0.000 0.460 118 E N 0.058 120.251 120.200 -0.011 0.000 2.347 118 E HA -0.083 4.267 4.350 0.000 0.000 0.196 118 E C 1.738 178.341 176.600 0.005 0.000 1.008 118 E CA 0.388 56.788 56.400 -0.002 0.000 0.852 118 E CB 0.141 29.840 29.700 -0.000 0.000 0.783 118 E HN 0.286 nan 8.360 nan 0.000 0.505 119 L N -0.443 120.781 121.223 0.001 0.000 2.567 119 L HA 0.153 4.493 4.340 0.000 0.000 0.225 119 L C 1.442 178.327 176.870 0.025 0.000 1.119 119 L CA 0.159 55.007 54.840 0.013 0.000 0.871 119 L CB -0.242 41.822 42.059 0.009 0.000 1.036 119 L HN 0.213 nan 8.230 nan 0.000 0.459 120 G N 0.591 109.394 108.800 0.005 0.000 2.565 120 G HA2 -0.344 3.616 3.960 0.000 0.000 0.295 120 G HA3 -0.344 3.616 3.960 0.000 0.000 0.295 120 G C 0.313 175.175 174.900 -0.063 0.000 1.165 120 G CA 0.125 45.227 45.100 0.002 0.000 0.977 120 G HN 0.449 nan 8.290 nan 0.000 0.546 121 H N 0.794 119.870 119.070 0.010 0.000 2.794 121 H HA 0.410 4.966 4.556 0.000 0.000 0.256 121 H C -0.012 175.323 175.328 0.012 0.000 1.637 121 H CA 0.341 56.397 56.048 0.013 0.000 1.222 121 H CB -0.257 29.515 29.762 0.018 0.000 1.545 121 H HN 0.232 nan 8.280 nan 0.000 0.518 122 V N 0.967 120.915 119.914 0.056 0.000 2.398 122 V HA 0.397 4.517 4.120 0.000 0.000 0.286 122 V C 0.852 176.952 176.094 0.010 0.000 1.026 122 V CA -0.802 61.519 62.300 0.037 0.000 0.868 122 V CB 1.717 33.554 31.823 0.024 0.000 0.982 122 V HN 0.545 nan 8.190 nan 0.000 0.443 123 G N 3.399 112.206 108.800 0.011 0.000 2.417 123 G HA2 0.630 4.591 3.960 0.000 0.000 0.334 123 G HA3 0.630 4.591 3.960 0.000 0.000 0.334 123 G C -1.423 173.469 174.900 -0.013 0.000 1.150 123 G CA -0.589 44.507 45.100 -0.006 0.000 0.923 123 G HN 0.558 nan 8.290 nan 0.000 0.485 124 L N 1.756 122.967 121.223 -0.021 0.000 2.305 124 L HA 0.752 5.092 4.340 0.000 0.000 0.284 124 L C 0.599 177.451 176.870 -0.030 0.000 1.013 124 L CA -0.688 54.139 54.840 -0.022 0.000 0.819 124 L CB 1.064 43.110 42.059 -0.021 0.000 1.227 124 L HN 0.692 nan 8.230 nan 0.000 0.417 125 A N 4.879 127.680 122.820 -0.031 0.000 2.425 125 A HA 0.561 4.881 4.320 0.000 0.000 0.249 125 A C -0.306 177.257 177.584 -0.035 0.000 1.084 125 A CA -0.117 51.897 52.037 -0.040 0.000 0.781 125 A CB 0.379 19.355 19.000 -0.041 0.000 1.019 125 A HN 0.792 nan 8.150 nan 0.000 0.490 126 Q N 1.288 121.064 119.800 -0.040 0.000 2.379 126 Q HA 0.444 4.784 4.340 0.000 0.000 0.278 126 Q C -2.827 173.151 176.000 -0.037 0.000 1.068 126 Q CA -2.159 53.624 55.803 -0.034 0.000 0.816 126 Q CB 2.635 31.354 28.738 -0.033 0.000 1.387 126 Q HN 0.457 nan 8.270 nan 0.000 0.413 127 P HA 0.073 nan 4.420 nan 0.000 0.268 127 P C -0.680 176.600 177.300 -0.033 0.000 1.205 127 P CA 0.257 63.339 63.100 -0.031 0.000 0.771 127 P CB 0.865 32.551 31.700 -0.023 0.000 0.858 128 G N 0.867 109.645 108.800 -0.037 0.000 3.194 128 G HA2 0.415 4.376 3.960 0.000 0.000 0.160 128 G HA3 0.415 4.376 3.960 0.000 0.000 0.160 128 G C -0.757 174.126 174.900 -0.028 0.000 1.267 128 G CA -0.253 44.825 45.100 -0.038 0.000 0.962 128 G HN 0.495 nan 8.290 nan 0.000 0.612 129 S N 0.929 116.612 115.700 -0.028 0.000 2.437 129 S HA 0.534 5.004 4.470 0.000 0.000 0.305 129 S C -1.664 172.927 174.600 -0.015 0.000 1.109 129 S CA -1.495 56.694 58.200 -0.018 0.000 1.099 129 S CB 2.064 65.255 63.200 -0.015 0.000 1.004 129 S HN 0.274 nan 8.310 nan 0.000 0.475 130 P HA 0.105 nan 4.420 nan 0.000 0.249 130 P C 0.911 178.214 177.300 0.005 0.000 1.229 130 P CA 0.124 63.222 63.100 -0.003 0.000 0.788 130 P CB 0.207 31.906 31.700 -0.001 0.000 1.072 131 K N 0.263 120.666 120.400 0.005 0.000 2.009 131 K HA -0.158 4.162 4.320 0.000 0.000 0.210 131 K C 2.002 178.612 176.600 0.017 0.000 1.049 131 K CA 1.180 57.474 56.287 0.011 0.000 0.929 131 K CB -0.619 31.886 32.500 0.009 0.000 0.714 131 K HN -0.017 nan 8.250 nan 0.000 0.440 132 L N 1.415 122.647 121.223 0.015 0.000 1.994 132 L HA -0.110 4.230 4.340 0.000 0.000 0.208 132 L C 2.001 178.889 176.870 0.029 0.000 1.071 132 L CA 1.619 56.472 54.840 0.021 0.000 0.745 132 L CB -0.373 41.697 42.059 0.017 0.000 0.892 132 L HN 0.263 nan 8.230 nan 0.000 0.431 133 I N -0.063 120.522 120.570 0.025 0.000 2.226 133 I HA -0.292 3.878 4.170 0.000 0.000 0.245 133 I C 2.097 178.239 176.117 0.043 0.000 1.100 133 I CA 1.057 62.378 61.300 0.034 0.000 1.374 133 I CB -0.564 37.450 38.000 0.022 0.000 1.057 133 I HN 0.393 nan 8.210 nan 0.000 0.413 134 N N 0.744 119.463 118.700 0.033 0.000 2.104 134 N HA -0.185 4.555 4.740 0.000 0.000 0.190 134 N C 2.079 177.618 175.510 0.049 0.000 1.024 134 N CA 1.972 55.044 53.050 0.035 0.000 0.853 134 N CB -0.469 38.033 38.487 0.025 0.000 1.008 134 N HN 0.435 nan 8.380 nan 0.000 0.424 135 S N 0.553 116.284 115.700 0.052 0.000 2.383 135 S HA 0.006 4.476 4.470 0.000 0.000 0.227 135 S C 2.176 176.841 174.600 0.108 0.000 1.026 135 S CA 0.487 58.726 58.200 0.065 0.000 0.981 135 S CB -0.624 62.608 63.200 0.054 0.000 0.818 135 S HN 0.220 nan 8.310 nan 0.000 0.472 136 L N 0.822 122.119 121.223 0.123 0.000 2.017 136 L HA -0.047 4.293 4.340 0.000 0.000 0.208 136 L C 2.713 179.720 176.870 0.229 0.000 1.073 136 L CA 1.318 56.292 54.840 0.224 0.000 0.745 136 L CB -0.698 41.451 42.059 0.151 0.000 0.894 136 L HN 0.304 nan 8.230 nan 0.000 0.432 137 L N -0.438 120.862 121.223 0.129 0.000 2.046 137 L HA -0.245 4.095 4.340 0.000 0.000 0.208 137 L C 2.619 179.521 176.870 0.053 0.000 1.077 137 L CA 1.402 56.293 54.840 0.085 0.000 0.747 137 L CB -0.559 41.535 42.059 0.058 0.000 0.896 137 L HN 0.340 nan 8.230 nan 0.000 0.432 138 E N 0.346 120.579 120.200 0.054 0.000 2.118 138 E HA -0.232 4.118 4.350 0.000 0.000 0.195 138 E C 1.446 178.054 176.600 0.012 0.000 0.992 138 E CA 1.149 57.569 56.400 0.033 0.000 0.804 138 E CB 0.121 29.843 29.700 0.038 0.000 0.741 138 E HN 0.434 nan 8.360 nan 0.000 0.458 139 N N -0.643 118.075 118.700 0.030 0.000 2.398 139 N HA 0.026 4.766 4.740 0.000 0.000 0.188 139 N C 0.605 175.945 175.510 -0.284 0.000 1.122 139 N CA 0.946 53.965 53.050 -0.052 0.000 0.866 139 N CB 1.033 39.580 38.487 0.100 0.000 0.970 139 N HN 0.335 nan 8.380 nan 0.000 0.462 140 G N -0.010 108.676 108.800 -0.190 0.000 2.132 140 G HA2 -0.273 3.687 3.960 0.000 0.000 0.234 140 G HA3 -0.273 3.687 3.960 0.000 0.000 0.234 140 G C -0.370 174.367 174.900 -0.272 0.000 0.989 140 G CA -0.256 44.712 45.100 -0.221 0.000 0.676 140 G HN 0.361 nan 8.290 nan 0.000 0.522 141 Y N -1.010 119.313 120.300 0.039 0.000 2.301 141 Y HA 0.599 5.149 4.550 0.000 0.000 0.325 141 Y C 0.906 176.835 175.900 0.047 0.000 1.203 141 Y CA -0.837 57.290 58.100 0.045 0.000 1.255 141 Y CB 1.337 39.822 38.460 0.042 0.000 1.232 141 Y HN 0.130 nan 8.280 nan 0.000 0.501 142 L N 5.908 127.267 121.223 0.226 0.000 2.287 142 L HA 0.427 4.767 4.340 0.000 0.000 0.280 142 L C -2.597 174.357 176.870 0.140 0.000 1.055 142 L CA -2.032 52.895 54.840 0.145 0.000 0.863 142 L CB 0.716 42.852 42.059 0.128 0.000 1.245 142 L HN 0.372 nan 8.230 nan 0.000 0.432 143 P HA 0.084 nan 4.420 nan 0.000 0.271 143 P C -1.081 176.273 177.300 0.090 0.000 1.216 143 P CA -0.074 63.082 63.100 0.093 0.000 0.771 143 P CB 1.219 32.962 31.700 0.071 0.000 0.864 144 V N 4.988 124.971 119.914 0.115 0.000 2.349 144 V HA 0.212 4.332 4.120 0.000 0.000 0.284 144 V C -0.143 176.061 176.094 0.184 0.000 1.014 144 V CA -0.566 61.829 62.300 0.159 0.000 0.826 144 V CB 1.804 33.737 31.823 0.182 0.000 1.009 144 V HN 0.212 nan 8.190 nan 0.000 0.431 145 V N 4.362 124.361 119.914 0.141 0.000 2.357 145 V HA 0.463 4.583 4.120 0.000 0.000 0.284 145 V C 0.637 176.653 176.094 -0.130 0.000 1.018 145 V CA -0.442 61.890 62.300 0.053 0.000 0.841 145 V CB 1.804 33.634 31.823 0.010 0.000 0.991 145 V HN 0.943 nan 8.190 nan 0.000 0.437 146 S N 3.215 118.805 115.700 -0.183 0.000 2.614 146 S HA 0.195 4.665 4.470 0.000 0.000 0.265 146 S C 0.912 175.372 174.600 -0.233 0.000 1.303 146 S CA 0.087 57.981 58.200 -0.510 0.000 1.000 146 S CB 1.206 64.324 63.200 -0.137 0.000 0.935 146 S HN 1.042 nan 8.310 nan 0.000 0.551 147 S N 0.581 116.148 115.700 -0.221 0.000 2.685 147 S HA 0.303 4.773 4.470 0.000 0.000 0.240 147 S C 0.233 174.821 174.600 -0.021 0.000 0.967 147 S CA -0.702 57.437 58.200 -0.101 0.000 1.009 147 S CB -0.693 62.454 63.200 -0.088 0.000 0.776 147 S HN 0.602 nan 8.310 nan 0.000 0.467 148 I N 2.320 122.920 120.570 0.050 0.000 2.396 148 I HA 0.638 4.808 4.170 0.000 0.000 0.292 148 I C 0.953 177.138 176.117 0.113 0.000 0.999 148 I CA -0.144 61.241 61.300 0.143 0.000 1.310 148 I CB 0.811 38.958 38.000 0.246 0.000 1.404 148 I HN 0.388 nan 8.210 nan 0.000 0.496 149 G N 4.273 113.091 108.800 0.030 0.000 3.105 149 G HA2 0.670 4.630 3.960 0.000 0.000 0.277 149 G HA3 0.670 4.630 3.960 0.000 0.000 0.277 149 G C -1.610 173.278 174.900 -0.019 0.000 1.375 149 G CA -0.515 44.464 45.100 -0.203 0.000 0.962 149 G HN 0.424 nan 8.290 nan 0.000 0.541 150 V N 0.091 119.948 119.914 -0.094 0.000 2.851 150 V HA 0.646 4.766 4.120 0.000 0.000 0.307 150 V C 0.341 176.432 176.094 -0.006 0.000 1.129 150 V CA 0.019 62.345 62.300 0.044 0.000 0.932 150 V CB 1.855 33.778 31.823 0.167 0.000 1.024 150 V HN 1.370 nan 8.190 nan 0.000 0.426 151 T N 1.575 116.141 114.554 0.019 0.000 2.766 151 T HA 0.208 4.558 4.350 0.000 0.000 0.295 151 T C 0.677 175.380 174.700 0.005 0.000 1.024 151 T CA 0.149 62.248 62.100 -0.002 0.000 1.018 151 T CB 0.642 69.507 68.868 -0.005 0.000 1.002 151 T HN 0.665 nan 8.240 nan 0.000 0.532 152 D N 0.400 120.797 120.400 -0.005 0.000 2.218 152 D HA -0.015 4.625 4.640 0.000 0.000 0.204 152 D C 1.698 178.004 176.300 0.010 0.000 0.976 152 D CA 0.984 54.984 54.000 -0.000 0.000 0.853 152 D CB -0.110 40.686 40.800 -0.007 0.000 0.939 152 D HN 0.695 nan 8.370 nan 0.000 0.481 153 E N -0.813 119.393 120.200 0.010 0.000 2.489 153 E HA 0.283 4.633 4.350 0.000 0.000 0.193 153 E C 1.264 177.882 176.600 0.029 0.000 1.057 153 E CA 0.481 56.891 56.400 0.015 0.000 0.866 153 E CB 0.274 29.979 29.700 0.008 0.000 0.916 153 E HN 0.204 nan 8.360 nan 0.000 0.500 154 G N 0.495 109.319 108.800 0.041 0.000 2.131 154 G HA2 -0.211 3.749 3.960 0.000 0.000 0.201 154 G HA3 -0.211 3.749 3.960 0.000 0.000 0.201 154 G C -0.287 174.662 174.900 0.083 0.000 1.000 154 G CA -0.515 44.623 45.100 0.062 0.000 0.680 154 G HN 0.053 nan 8.290 nan 0.000 0.514 155 Q N 0.206 120.056 119.800 0.083 0.000 2.303 155 Q HA 0.543 4.883 4.340 0.000 0.000 0.257 155 Q C 0.875 176.976 176.000 0.168 0.000 0.941 155 Q CA -0.406 55.476 55.803 0.132 0.000 0.931 155 Q CB 1.613 30.389 28.738 0.064 0.000 1.215 155 Q HN 0.506 nan 8.270 nan 0.000 0.437 156 L N 2.764 124.120 121.223 0.223 0.000 2.456 156 L HA 0.264 4.604 4.340 0.000 0.000 0.272 156 L C 0.254 177.279 176.870 0.257 0.000 1.189 156 L CA 0.350 55.318 54.840 0.214 0.000 0.846 156 L CB 0.287 42.434 42.059 0.146 0.000 1.111 156 L HN 0.349 nan 8.230 nan 0.000 0.475 157 M N 2.718 122.421 119.600 0.171 0.000 2.386 157 M HA 0.279 4.759 4.480 0.000 0.000 0.293 157 M C -0.952 175.405 176.300 0.096 0.000 1.120 157 M CA -0.831 54.547 55.300 0.129 0.000 0.909 157 M CB 1.797 34.433 32.600 0.061 0.000 1.661 157 M HN 0.391 nan 8.290 nan 0.000 0.452 158 N N 1.750 120.501 118.700 0.085 0.000 2.434 158 N HA 0.566 5.306 4.740 0.000 0.000 0.272 158 N C -1.649 173.881 175.510 0.032 0.000 1.040 158 N CA -0.114 52.970 53.050 0.056 0.000 0.956 158 N CB 0.943 39.462 38.487 0.054 0.000 1.108 158 N HN 0.434 nan 8.380 nan 0.000 0.481 159 V N 3.588 123.510 119.914 0.014 0.000 2.604 159 V HA 0.317 4.437 4.120 0.000 0.000 0.305 159 V C 0.359 176.449 176.094 -0.007 0.000 1.043 159 V CA -1.269 61.029 62.300 -0.004 0.000 0.888 159 V CB 1.586 33.395 31.823 -0.023 0.000 0.995 159 V HN 0.735 nan 8.190 nan 0.000 0.429 160 N N 2.895 121.592 118.700 -0.005 0.000 2.359 160 N HA -0.018 4.722 4.740 0.000 0.000 0.261 160 N C 1.082 176.585 175.510 -0.013 0.000 1.267 160 N CA 0.718 53.766 53.050 -0.004 0.000 0.864 160 N CB 1.724 40.209 38.487 -0.003 0.000 1.063 160 N HN 0.866 nan 8.380 nan 0.000 0.474 161 A N 4.282 127.096 122.820 -0.011 0.000 1.968 161 A HA -0.123 4.197 4.320 0.000 0.000 0.217 161 A C 1.652 179.226 177.584 -0.017 0.000 1.169 161 A CA 1.102 53.126 52.037 -0.021 0.000 0.638 161 A CB -0.078 18.914 19.000 -0.013 0.000 0.812 161 A HN 0.774 nan 8.150 nan 0.000 0.446 162 D N -0.139 120.257 120.400 -0.007 0.000 2.097 162 D HA -0.170 4.471 4.640 0.000 0.000 0.195 162 D C 2.148 178.440 176.300 -0.013 0.000 0.989 162 D CA 1.589 55.585 54.000 -0.007 0.000 0.827 162 D CB -0.329 40.470 40.800 -0.001 0.000 0.966 162 D HN 0.625 nan 8.370 nan 0.000 0.456 163 Q N 0.410 120.201 119.800 -0.014 0.000 2.079 163 Q HA -0.039 4.301 4.340 0.000 0.000 0.200 163 Q C 2.265 178.249 176.000 -0.027 0.000 0.974 163 Q CA 1.247 57.039 55.803 -0.018 0.000 0.840 163 Q CB -0.095 28.633 28.738 -0.016 0.000 0.898 163 Q HN 0.197 nan 8.270 nan 0.000 0.430 164 A N 1.316 124.116 122.820 -0.033 0.000 1.883 164 A HA -0.199 4.121 4.320 0.000 0.000 0.217 164 A C 2.323 179.881 177.584 -0.043 0.000 1.186 164 A CA 1.807 53.817 52.037 -0.046 0.000 0.624 164 A CB -0.971 17.995 19.000 -0.057 0.000 0.822 164 A HN 0.410 nan 8.150 nan 0.000 0.444 165 A N -1.276 121.523 122.820 -0.035 0.000 1.933 165 A HA -0.076 4.244 4.320 0.000 0.000 0.218 165 A C 2.296 179.864 177.584 -0.026 0.000 1.175 165 A CA 2.291 54.310 52.037 -0.031 0.000 0.628 165 A CB -1.245 17.741 19.000 -0.023 0.000 0.814 165 A HN 0.446 nan 8.150 nan 0.000 0.444 166 T N 0.224 114.765 114.554 -0.023 0.000 2.746 166 T HA -0.017 4.333 4.350 0.000 0.000 0.267 166 T C 2.219 176.905 174.700 -0.023 0.000 1.039 166 T CA 1.569 63.657 62.100 -0.020 0.000 1.142 166 T CB -0.408 68.450 68.868 -0.017 0.000 0.866 166 T HN 0.594 nan 8.240 nan 0.000 0.444 167 A N 1.057 123.860 122.820 -0.028 0.000 1.930 167 A HA 0.021 4.341 4.320 0.000 0.000 0.217 167 A C 2.214 179.779 177.584 -0.032 0.000 1.175 167 A CA 1.103 53.122 52.037 -0.031 0.000 0.627 167 A CB -0.723 18.255 19.000 -0.038 0.000 0.815 167 A HN 0.391 nan 8.150 nan 0.000 0.443 168 L N -0.288 120.914 121.223 -0.035 0.000 2.056 168 L HA -0.011 4.329 4.340 0.000 0.000 0.207 168 L C 2.692 179.547 176.870 -0.025 0.000 1.078 168 L CA 2.006 56.826 54.840 -0.033 0.000 0.749 168 L CB -0.826 41.212 42.059 -0.036 0.000 0.901 168 L HN 0.344 nan 8.230 nan 0.000 0.433 169 A N -0.508 122.298 122.820 -0.023 0.000 1.877 169 A HA -0.142 4.178 4.320 0.000 0.000 0.216 169 A C 2.460 180.035 177.584 -0.015 0.000 1.186 169 A CA 1.914 53.940 52.037 -0.019 0.000 0.620 169 A CB -1.186 17.803 19.000 -0.018 0.000 0.822 169 A HN 0.546 nan 8.150 nan 0.000 0.443 170 A N -1.015 121.795 122.820 -0.016 0.000 1.902 170 A HA -0.111 4.209 4.320 0.000 0.000 0.217 170 A C 2.308 179.883 177.584 -0.014 0.000 1.181 170 A CA 2.373 54.401 52.037 -0.014 0.000 0.623 170 A CB -1.379 17.611 19.000 -0.015 0.000 0.818 170 A HN 0.438 nan 8.150 nan 0.000 0.443 171 T N 0.263 114.806 114.554 -0.017 0.000 2.720 171 T HA -0.090 4.260 4.350 0.000 0.000 0.268 171 T C 1.606 176.299 174.700 -0.011 0.000 1.037 171 T CA 1.581 63.671 62.100 -0.017 0.000 1.144 171 T CB -0.295 68.559 68.868 -0.023 0.000 0.864 171 T HN 0.365 nan 8.240 nan 0.000 0.444 172 L N 0.018 121.235 121.223 -0.010 0.000 2.529 172 L HA 0.280 4.620 4.340 0.000 0.000 0.223 172 L C 1.777 178.645 176.870 -0.003 0.000 1.113 172 L CA 0.201 55.038 54.840 -0.005 0.000 0.861 172 L CB -0.331 41.725 42.059 -0.005 0.000 1.012 172 L HN 0.460 nan 8.230 nan 0.000 0.461 173 G N 1.024 109.822 108.800 -0.005 0.000 2.249 173 G HA2 -0.262 3.698 3.960 0.000 0.000 0.273 173 G HA3 -0.262 3.698 3.960 0.000 0.000 0.273 173 G C 0.284 175.182 174.900 -0.002 0.000 1.036 173 G CA 0.288 45.386 45.100 -0.003 0.000 0.824 173 G HN 0.495 nan 8.290 nan 0.000 0.504 174 A N -0.661 122.155 122.820 -0.006 0.000 2.279 174 A HA 0.702 5.022 4.320 0.000 0.000 0.303 174 A C 0.356 177.934 177.584 -0.010 0.000 1.108 174 A CA -0.368 51.664 52.037 -0.008 0.000 0.830 174 A CB 0.784 19.775 19.000 -0.014 0.000 1.106 174 A HN 0.255 nan 8.150 nan 0.000 0.493 175 D N -0.683 119.710 120.400 -0.011 0.000 2.383 175 D HA 0.496 5.136 4.640 0.000 0.000 0.248 175 D C -0.996 175.293 176.300 -0.018 0.000 1.170 175 D CA 0.185 54.179 54.000 -0.011 0.000 0.977 175 D CB 1.536 42.333 40.800 -0.005 0.000 1.120 175 D HN 0.261 nan 8.370 nan 0.000 0.481 176 L N 1.065 122.280 121.223 -0.014 0.000 2.470 176 L HA 0.457 4.797 4.340 0.000 0.000 0.268 176 L C -1.493 175.373 176.870 -0.007 0.000 0.964 176 L CA -0.361 54.469 54.840 -0.016 0.000 0.839 176 L CB 1.447 43.498 42.059 -0.013 0.000 1.276 176 L HN 0.281 nan 8.230 nan 0.000 0.403 177 I N 5.574 126.139 120.570 -0.008 0.000 2.406 177 I HA 0.394 4.564 4.170 0.000 0.000 0.290 177 I C -0.667 175.456 176.117 0.010 0.000 0.999 177 I CA -0.538 60.769 61.300 0.012 0.000 1.124 177 I CB 1.744 39.769 38.000 0.043 0.000 1.289 177 I HN 0.416 nan 8.210 nan 0.000 0.441 178 L N 6.961 128.193 121.223 0.014 0.000 2.270 178 L HA 0.394 4.734 4.340 0.000 0.000 0.286 178 L C -0.650 176.238 176.870 0.030 0.000 1.059 178 L CA -0.476 54.374 54.840 0.017 0.000 0.839 178 L CB 0.788 42.854 42.059 0.012 0.000 1.221 178 L HN 0.407 nan 8.230 nan 0.000 0.431 179 L N 4.067 125.316 121.223 0.043 0.000 2.282 179 L HA 0.592 4.932 4.340 0.000 0.000 0.288 179 L C 0.297 177.220 176.870 0.088 0.000 1.033 179 L CA 0.579 55.461 54.840 0.070 0.000 0.807 179 L CB 1.467 43.578 42.059 0.086 0.000 1.209 179 L HN 0.781 nan 8.230 nan 0.000 0.423 180 S N 1.585 117.350 115.700 0.108 0.000 3.813 180 S HA 0.356 4.826 4.470 0.000 0.000 0.309 180 S C -0.049 174.649 174.600 0.162 0.000 1.136 180 S CA 0.127 58.413 58.200 0.143 0.000 1.190 180 S CB 0.292 63.540 63.200 0.080 0.000 1.582 180 S HN 0.549 nan 8.310 nan 0.000 0.647 181 D N 0.535 120.989 120.400 0.091 0.000 2.339 181 D HA 0.206 4.846 4.640 0.000 0.000 0.217 181 D C 0.108 176.332 176.300 -0.127 0.000 1.050 181 D CA 0.023 53.995 54.000 -0.046 0.000 0.856 181 D CB -0.151 40.669 40.800 0.034 0.000 0.922 181 D HN 0.280 nan 8.370 nan 0.000 0.518 182 V N 2.158 122.030 119.914 -0.069 0.000 2.334 182 V HA 0.135 4.255 4.120 0.000 0.000 0.267 182 V C 1.447 177.492 176.094 -0.080 0.000 1.040 182 V CA -0.037 62.220 62.300 -0.071 0.000 0.866 182 V CB 0.929 32.731 31.823 -0.034 0.000 1.019 182 V HN 0.248 nan 8.190 nan 0.000 0.468 183 S N 2.945 118.578 115.700 -0.112 0.000 2.522 183 S HA 0.318 4.788 4.470 0.000 0.000 0.227 183 S C 0.847 175.422 174.600 -0.042 0.000 0.986 183 S CA 0.410 58.554 58.200 -0.094 0.000 0.929 183 S CB 0.179 63.310 63.200 -0.116 0.000 0.769 183 S HN 1.388 nan 8.310 nan 0.000 0.529 184 G N 0.497 109.275 108.800 -0.036 0.000 2.358 184 G HA2 0.355 4.315 3.960 0.000 0.000 0.303 184 G HA3 0.355 4.315 3.960 0.000 0.000 0.303 184 G C -1.465 173.422 174.900 -0.022 0.000 1.537 184 G CA -1.043 44.043 45.100 -0.023 0.000 0.928 184 G HN 0.122 nan 8.290 nan 0.000 0.656 185 I N 1.674 122.234 120.570 -0.017 0.000 2.325 185 I HA 0.366 4.536 4.170 0.000 0.000 0.291 185 I C 0.529 176.637 176.117 -0.014 0.000 1.019 185 I CA -0.711 60.580 61.300 -0.015 0.000 1.302 185 I CB 0.379 38.372 38.000 -0.012 0.000 1.401 185 I HN 0.562 nan 8.210 nan 0.000 0.485 186 L N 4.761 125.975 121.223 -0.015 0.000 2.357 186 L HA 0.594 4.934 4.340 0.000 0.000 0.273 186 L C 0.160 177.023 176.870 -0.012 0.000 1.080 186 L CA -0.594 54.238 54.840 -0.014 0.000 0.803 186 L CB 0.087 42.137 42.059 -0.014 0.000 1.174 186 L HN 0.559 nan 8.230 nan 0.000 0.443 187 D N 1.587 121.980 120.400 -0.011 0.000 2.356 187 D HA 0.232 4.872 4.640 0.000 0.000 0.258 187 D C 1.317 177.611 176.300 -0.009 0.000 1.279 187 D CA 0.075 54.069 54.000 -0.010 0.000 1.016 187 D CB -0.025 40.770 40.800 -0.010 0.000 1.107 187 D HN 0.738 nan 8.370 nan 0.000 0.544 188 G N -1.538 107.257 108.800 -0.008 0.000 2.625 188 G HA2 -0.182 3.778 3.960 0.000 0.000 0.214 188 G HA3 -0.182 3.778 3.960 0.000 0.000 0.214 188 G C 0.892 175.787 174.900 -0.008 0.000 1.132 188 G CA 0.116 45.212 45.100 -0.008 0.000 0.782 188 G HN 0.420 nan 8.290 nan 0.000 0.538 189 K N -0.111 120.284 120.400 -0.009 0.000 2.372 189 K HA 0.265 4.585 4.320 0.000 0.000 0.200 189 K C 1.359 177.953 176.600 -0.010 0.000 1.022 189 K CA 0.277 56.559 56.287 -0.009 0.000 1.125 189 K CB 0.862 33.357 32.500 -0.009 0.000 0.855 189 K HN 0.227 nan 8.250 nan 0.000 0.524 190 G N 1.844 110.637 108.800 -0.011 0.000 2.143 190 G HA2 -0.224 3.736 3.960 0.000 0.000 0.248 190 G HA3 -0.224 3.736 3.960 0.000 0.000 0.248 190 G C -0.156 174.736 174.900 -0.013 0.000 0.991 190 G CA -0.003 45.090 45.100 -0.012 0.000 0.689 190 G HN 0.215 nan 8.290 nan 0.000 0.522 191 Q N -0.205 119.586 119.800 -0.014 0.000 2.256 191 Q HA 0.365 4.705 4.340 0.000 0.000 0.257 191 Q C 0.707 176.697 176.000 -0.016 0.000 0.936 191 Q CA -0.757 55.036 55.803 -0.016 0.000 0.903 191 Q CB 1.395 30.123 28.738 -0.016 0.000 1.263 191 Q HN 0.550 nan 8.270 nan 0.000 0.440 192 R N 2.648 123.138 120.500 -0.018 0.000 2.538 192 R HA 0.066 4.406 4.340 0.000 0.000 0.282 192 R C -0.502 175.788 176.300 -0.017 0.000 1.009 192 R CA 0.088 56.178 56.100 -0.017 0.000 1.063 192 R CB 0.101 30.390 30.300 -0.019 0.000 0.945 192 R HN 0.479 nan 8.270 nan 0.000 0.414 193 I N 5.266 125.827 120.570 -0.015 0.000 2.312 193 I HA 0.124 4.294 4.170 0.000 0.000 0.291 193 I C 1.164 177.273 176.117 -0.014 0.000 1.031 193 I CA -0.012 61.280 61.300 -0.014 0.000 1.293 193 I CB 1.763 39.756 38.000 -0.012 0.000 1.403 193 I HN 0.806 nan 8.210 nan 0.000 0.484 194 A N 5.529 128.341 122.820 -0.014 0.000 1.898 194 A HA 0.027 4.347 4.320 0.000 0.000 0.216 194 A C 0.822 178.399 177.584 -0.012 0.000 1.181 194 A CA 1.158 53.186 52.037 -0.015 0.000 0.620 194 A CB -0.047 18.943 19.000 -0.016 0.000 0.819 194 A HN 0.716 nan 8.150 nan 0.000 0.442 195 E N -1.327 118.866 120.200 -0.010 0.000 2.256 195 E HA 0.559 4.909 4.350 0.000 0.000 0.268 195 E C -1.455 175.141 176.600 -0.008 0.000 0.877 195 E CA -0.283 56.112 56.400 -0.008 0.000 0.757 195 E CB 1.833 31.528 29.700 -0.008 0.000 1.183 195 E HN 0.378 nan 8.360 nan 0.000 0.418 196 M N 2.837 122.432 119.600 -0.007 0.000 2.165 196 M HA 0.220 4.700 4.480 0.000 0.000 0.283 196 M C -0.443 175.853 176.300 -0.006 0.000 0.978 196 M CA -0.421 54.875 55.300 -0.007 0.000 0.948 196 M CB 1.656 34.252 32.600 -0.007 0.000 1.599 196 M HN 0.596 nan 8.290 nan 0.000 0.450 197 T N 1.657 116.208 114.554 -0.005 0.000 2.766 197 T HA 0.475 4.825 4.350 0.000 0.000 0.295 197 T C 1.160 175.857 174.700 -0.004 0.000 1.024 197 T CA -0.014 62.083 62.100 -0.005 0.000 1.018 197 T CB 1.197 70.063 68.868 -0.004 0.000 1.002 197 T HN 0.766 nan 8.240 nan 0.000 0.532 198 A N 1.179 123.997 122.820 -0.004 0.000 1.933 198 A HA 0.165 4.485 4.320 0.000 0.000 0.218 198 A C 2.671 180.252 177.584 -0.004 0.000 1.175 198 A CA 1.816 53.851 52.037 -0.004 0.000 0.628 198 A CB -1.555 17.443 19.000 -0.004 0.000 0.814 198 A HN 1.273 nan 8.150 nan 0.000 0.444 199 A N -0.084 122.734 122.820 -0.004 0.000 1.933 199 A HA -0.182 4.138 4.320 0.000 0.000 0.218 199 A C 2.108 179.690 177.584 -0.004 0.000 1.175 199 A CA 1.905 53.940 52.037 -0.004 0.000 0.628 199 A CB -0.381 18.617 19.000 -0.004 0.000 0.814 199 A HN 0.580 nan 8.150 nan 0.000 0.444 200 K N -0.319 120.078 120.400 -0.004 0.000 2.062 200 K HA 0.092 4.412 4.320 0.000 0.000 0.205 200 K C 2.375 178.972 176.600 -0.005 0.000 1.051 200 K CA 0.932 57.216 56.287 -0.005 0.000 0.941 200 K CB -0.346 32.151 32.500 -0.005 0.000 0.719 200 K HN 0.397 nan 8.250 nan 0.000 0.440 201 A N 2.028 124.845 122.820 -0.005 0.000 1.873 201 A HA -0.275 4.045 4.320 0.000 0.000 0.218 201 A C 2.002 179.583 177.584 -0.004 0.000 1.193 201 A CA 1.905 53.939 52.037 -0.005 0.000 0.629 201 A CB -0.617 18.380 19.000 -0.004 0.000 0.826 201 A HN 0.318 nan 8.150 nan 0.000 0.447 202 E N -0.964 119.234 120.200 -0.004 0.000 2.085 202 E HA -0.258 4.092 4.350 0.000 0.000 0.194 202 E C 2.315 178.913 176.600 -0.003 0.000 0.994 202 E CA 1.332 57.730 56.400 -0.003 0.000 0.801 202 E CB -0.175 29.523 29.700 -0.003 0.000 0.743 202 E HN 0.797 nan 8.360 nan 0.000 0.453 203 Q N 0.764 120.562 119.800 -0.004 0.000 2.050 203 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 203 Q C 2.249 178.247 176.000 -0.004 0.000 0.980 203 Q CA 1.141 56.942 55.803 -0.004 0.000 0.840 203 Q CB -0.037 28.698 28.738 -0.004 0.000 0.898 203 Q HN 0.310 nan 8.270 nan 0.000 0.424 204 L N 0.548 121.768 121.223 -0.004 0.000 2.141 204 L HA -0.189 4.151 4.340 0.000 0.000 0.209 204 L C 2.424 179.291 176.870 -0.005 0.000 1.094 204 L CA 0.420 55.257 54.840 -0.005 0.000 0.763 204 L CB -0.332 41.724 42.059 -0.006 0.000 0.908 204 L HN 0.353 nan 8.230 nan 0.000 0.437 205 I N -0.051 120.516 120.570 -0.004 0.000 2.163 205 I HA -0.253 3.917 4.170 0.000 0.000 0.240 205 I C 2.456 178.571 176.117 -0.003 0.000 1.081 205 I CA 1.593 62.891 61.300 -0.004 0.000 1.353 205 I CB -0.860 37.138 38.000 -0.003 0.000 1.054 205 I HN 0.358 nan 8.210 nan 0.000 0.407 206 E N 0.603 120.801 120.200 -0.003 0.000 2.038 206 E HA -0.272 4.078 4.350 0.000 0.000 0.195 206 E C 2.110 178.708 176.600 -0.003 0.000 1.000 206 E CA 1.167 57.566 56.400 -0.003 0.000 0.803 206 E CB -0.229 29.469 29.700 -0.003 0.000 0.750 206 E HN 0.538 nan 8.360 nan 0.000 0.448 207 Q N -0.795 119.003 119.800 -0.003 0.000 2.368 207 Q HA -0.134 4.206 4.340 0.000 0.000 0.210 207 Q C 1.182 177.180 176.000 -0.004 0.000 0.982 207 Q CA 0.848 56.649 55.803 -0.004 0.000 0.884 207 Q CB 0.048 28.783 28.738 -0.004 0.000 0.933 207 Q HN 0.519 nan 8.270 nan 0.000 0.460 208 G N -0.148 108.650 108.800 -0.004 0.000 2.157 208 G HA2 -0.274 3.686 3.960 0.000 0.000 0.248 208 G HA3 -0.274 3.686 3.960 0.000 0.000 0.248 208 G C 0.677 175.574 174.900 -0.004 0.000 0.979 208 G CA 0.339 45.437 45.100 -0.004 0.000 0.650 208 G HN 0.368 nan 8.290 nan 0.000 0.529 209 I N 0.256 120.823 120.570 -0.005 0.000 2.286 209 I HA 0.127 4.297 4.170 0.000 0.000 0.245 209 I C 1.364 177.477 176.117 -0.007 0.000 1.104 209 I CA 1.012 62.309 61.300 -0.006 0.000 1.397 209 I CB -0.088 37.908 38.000 -0.007 0.000 1.072 209 I HN 0.163 nan 8.210 nan 0.000 0.417 210 I N 1.947 122.513 120.570 -0.006 0.000 2.297 210 I HA 0.137 4.307 4.170 0.000 0.000 0.291 210 I C 0.429 176.543 176.117 -0.005 0.000 1.033 210 I CA -0.110 61.187 61.300 -0.006 0.000 1.253 210 I CB 0.824 38.820 38.000 -0.006 0.000 1.396 210 I HN 0.201 nan 8.210 nan 0.000 0.476 211 T N 1.073 115.624 114.554 -0.005 0.000 2.645 211 T HA 0.412 4.762 4.350 0.000 0.000 0.273 211 T C -0.104 174.595 174.700 -0.003 0.000 0.960 211 T CA -0.288 61.810 62.100 -0.003 0.000 1.051 211 T CB 1.697 70.563 68.868 -0.003 0.000 1.366 211 T HN 0.834 nan 8.240 nan 0.000 0.536 212 D N 0.079 120.478 120.400 -0.002 0.000 3.229 212 D HA -0.280 4.360 4.640 0.000 0.000 0.214 212 D C 1.458 177.758 176.300 0.000 0.000 1.556 212 D CA 1.296 55.295 54.000 -0.001 0.000 1.086 212 D CB -1.493 39.306 40.800 -0.001 0.000 0.676 212 D HN 1.145 nan 8.370 nan 0.000 0.791 213 G N -0.734 108.067 108.800 0.001 0.000 2.479 213 G HA2 -0.195 3.765 3.960 0.000 0.000 0.220 213 G HA3 -0.195 3.765 3.960 0.000 0.000 0.220 213 G C 1.792 176.693 174.900 0.001 0.000 1.115 213 G CA 1.859 46.961 45.100 0.003 0.000 0.757 213 G HN 0.459 nan 8.290 nan 0.000 0.560 214 M N 0.189 119.787 119.600 -0.002 0.000 2.202 214 M HA 0.008 4.488 4.480 0.000 0.000 0.262 214 M C 2.550 178.848 176.300 -0.003 0.000 1.063 214 M CA 0.922 56.219 55.300 -0.005 0.000 1.097 214 M CB -0.823 31.773 32.600 -0.007 0.000 1.382 214 M HN 0.275 nan 8.290 nan 0.000 0.413 215 I N 0.085 120.653 120.570 -0.002 0.000 2.179 215 I HA -0.255 3.915 4.170 0.000 0.000 0.242 215 I C 2.461 178.578 176.117 -0.000 0.000 1.088 215 I CA 1.444 62.743 61.300 -0.001 0.000 1.357 215 I CB -0.613 37.387 38.000 -0.001 0.000 1.051 215 I HN 0.193 nan 8.210 nan 0.000 0.409 216 V N -1.353 118.562 119.914 0.001 0.000 2.427 216 V HA -0.193 3.927 4.120 0.000 0.000 0.248 216 V C 2.272 178.368 176.094 0.003 0.000 1.051 216 V CA 1.447 63.749 62.300 0.003 0.000 1.048 216 V CB -0.815 31.011 31.823 0.005 0.000 0.666 216 V HN 0.330 nan 8.190 nan 0.000 0.456 217 K N 0.220 120.622 120.400 0.003 0.000 2.062 217 K HA 0.016 4.336 4.320 0.000 0.000 0.205 217 K C 2.217 178.817 176.600 0.001 0.000 1.051 217 K CA 1.460 57.749 56.287 0.003 0.000 0.941 217 K CB -0.316 32.186 32.500 0.003 0.000 0.719 217 K HN 0.458 nan 8.250 nan 0.000 0.440 218 V N 1.978 121.892 119.914 -0.001 0.000 2.358 218 V HA -0.257 3.863 4.120 0.000 0.000 0.246 218 V C 1.588 177.681 176.094 -0.002 0.000 1.047 218 V CA 1.834 64.133 62.300 -0.002 0.000 1.035 218 V CB -0.619 31.202 31.823 -0.004 0.000 0.658 218 V HN 0.375 nan 8.190 nan 0.000 0.452 219 N N 0.152 118.851 118.700 -0.001 0.000 2.166 219 N HA -0.142 4.598 4.740 0.000 0.000 0.186 219 N C 1.931 177.440 175.510 -0.001 0.000 1.019 219 N CA 1.142 54.191 53.050 -0.001 0.000 0.856 219 N CB -0.291 38.196 38.487 -0.001 0.000 0.993 219 N HN 0.491 nan 8.380 nan 0.000 0.426 220 A N 1.288 124.108 122.820 0.000 0.000 1.883 220 A HA -0.100 4.220 4.320 0.000 0.000 0.217 220 A C 2.342 179.925 177.584 -0.001 0.000 1.186 220 A CA 1.844 53.881 52.037 0.000 0.000 0.624 220 A CB -0.997 18.005 19.000 0.003 0.000 0.822 220 A HN 0.350 nan 8.150 nan 0.000 0.444 221 A N -0.512 122.308 122.820 -0.001 0.000 1.902 221 A HA -0.034 4.286 4.320 0.000 0.000 0.217 221 A C 2.203 179.786 177.584 -0.003 0.000 1.181 221 A CA 1.517 53.553 52.037 -0.002 0.000 0.623 221 A CB -0.608 18.391 19.000 -0.001 0.000 0.818 221 A HN 0.474 nan 8.150 nan 0.000 0.443 222 L N -0.536 120.685 121.223 -0.003 0.000 2.017 222 L HA -0.202 4.138 4.340 0.000 0.000 0.208 222 L C 2.145 179.012 176.870 -0.004 0.000 1.073 222 L CA 1.524 56.362 54.840 -0.003 0.000 0.745 222 L CB -0.592 41.465 42.059 -0.003 0.000 0.894 222 L HN 0.308 nan 8.230 nan 0.000 0.432 223 D N -0.079 120.319 120.400 -0.004 0.000 2.144 223 D HA -0.161 4.479 4.640 0.000 0.000 0.199 223 D C 2.168 178.465 176.300 -0.006 0.000 0.984 223 D CA 1.478 55.476 54.000 -0.005 0.000 0.834 223 D CB 0.019 40.816 40.800 -0.005 0.000 0.955 223 D HN 0.345 nan 8.370 nan 0.000 0.465 224 A N 0.980 123.796 122.820 -0.006 0.000 1.873 224 A HA 0.023 4.343 4.320 0.000 0.000 0.215 224 A C 2.324 179.904 177.584 -0.007 0.000 1.186 224 A CA 2.019 54.051 52.037 -0.007 0.000 0.616 224 A CB -0.714 18.283 19.000 -0.006 0.000 0.823 224 A HN 0.220 nan 8.150 nan 0.000 0.442 225 A N -0.138 122.679 122.820 -0.005 0.000 1.902 225 A HA -0.176 4.144 4.320 0.000 0.000 0.217 225 A C 2.236 179.817 177.584 -0.005 0.000 1.181 225 A CA 1.609 53.643 52.037 -0.005 0.000 0.623 225 A CB -0.472 18.525 19.000 -0.004 0.000 0.818 225 A HN 0.549 nan 8.150 nan 0.000 0.443 226 R N -1.057 119.440 120.500 -0.005 0.000 2.081 226 R HA -0.088 4.252 4.340 0.000 0.000 0.235 226 R C 2.284 178.581 176.300 -0.006 0.000 1.131 226 R CA 1.875 57.972 56.100 -0.005 0.000 0.960 226 R CB -0.680 29.617 30.300 -0.005 0.000 0.856 226 R HN 0.529 nan 8.270 nan 0.000 0.436 227 T N 1.225 115.775 114.554 -0.007 0.000 2.737 227 T HA -0.088 4.263 4.350 0.000 0.000 0.265 227 T C 1.633 176.329 174.700 -0.008 0.000 1.038 227 T CA 0.829 62.924 62.100 -0.008 0.000 1.144 227 T CB -0.132 68.730 68.868 -0.010 0.000 0.866 227 T HN 0.003 nan 8.240 nan 0.000 0.434 228 L N 0.542 121.760 121.223 -0.008 0.000 2.072 228 L HA 0.236 4.576 4.340 0.000 0.000 0.205 228 L C 2.121 178.987 176.870 -0.006 0.000 1.079 228 L CA 1.947 56.782 54.840 -0.008 0.000 0.752 228 L CB -1.041 41.013 42.059 -0.008 0.000 0.906 228 L HN 0.563 nan 8.230 nan 0.000 0.436 229 G N -0.888 107.909 108.800 -0.005 0.000 2.176 229 G HA2 -0.288 3.672 3.960 0.000 0.000 0.253 229 G HA3 -0.288 3.672 3.960 0.000 0.000 0.253 229 G C 0.540 175.438 174.900 -0.004 0.000 0.979 229 G CA 0.469 45.566 45.100 -0.004 0.000 0.641 229 G HN 0.574 nan 8.290 nan 0.000 0.530 230 R N -0.476 120.022 120.500 -0.004 0.000 2.912 230 R HA 0.763 5.103 4.340 0.000 0.000 0.262 230 R C -3.117 173.181 176.300 -0.003 0.000 1.057 230 R CA -2.044 54.054 56.100 -0.003 0.000 0.981 230 R CB 0.966 31.265 30.300 -0.002 0.000 1.201 230 R HN 0.058 nan 8.270 nan 0.000 0.484 231 P HA 0.138 nan 4.420 nan 0.000 0.272 231 P C -0.880 176.419 177.300 -0.003 0.000 1.230 231 P CA -0.507 62.591 63.100 -0.003 0.000 0.788 231 P CB 0.719 32.418 31.700 -0.002 0.000 0.949 232 V N 2.242 122.155 119.914 -0.002 0.000 2.531 232 V HA 0.261 4.381 4.120 0.000 0.000 0.301 232 V C -0.357 175.737 176.094 -0.000 0.000 1.034 232 V CA -0.591 61.708 62.300 -0.002 0.000 0.865 232 V CB 1.838 33.659 31.823 -0.003 0.000 0.995 232 V HN 0.449 nan 8.190 nan 0.000 0.424 233 D N 4.028 124.429 120.400 0.003 0.000 2.210 233 D HA 0.513 5.153 4.640 0.000 0.000 0.249 233 D C -0.279 176.025 176.300 0.006 0.000 1.078 233 D CA 0.044 54.047 54.000 0.004 0.000 0.875 233 D CB 2.173 42.979 40.800 0.009 0.000 1.175 233 D HN 0.332 nan 8.370 nan 0.000 0.440 234 I N 1.620 122.191 120.570 0.002 0.000 2.359 234 I HA 0.544 4.714 4.170 0.000 0.000 0.294 234 I C 0.223 176.339 176.117 -0.001 0.000 0.987 234 I CA -0.228 61.073 61.300 0.002 0.000 1.225 234 I CB 1.332 39.330 38.000 -0.004 0.000 1.366 234 I HN 0.358 nan 8.210 nan 0.000 0.466 235 A N 4.345 127.167 122.820 0.003 0.000 2.599 235 A HA 0.807 5.127 4.320 0.000 0.000 0.290 235 A C -1.083 176.495 177.584 -0.011 0.000 1.101 235 A CA -0.480 51.553 52.037 -0.007 0.000 0.674 235 A CB 2.006 21.007 19.000 0.002 0.000 1.277 235 A HN 0.513 nan 8.150 nan 0.000 0.419 236 S N -1.028 114.640 115.700 -0.054 0.000 2.751 236 S HA 0.695 5.165 4.470 0.000 0.000 0.310 236 S C -0.095 174.463 174.600 -0.069 0.000 1.128 236 S CA -0.009 58.122 58.200 -0.117 0.000 0.931 236 S CB 0.814 63.827 63.200 -0.310 0.000 1.177 236 S HN 1.265 nan 8.310 nan 0.000 0.530 237 W N 1.433 122.683 121.300 -0.083 0.000 3.211 237 W HA 0.306 4.966 4.660 0.000 0.000 0.292 237 W C 1.080 177.531 176.519 -0.114 0.000 1.268 237 W CA -0.370 56.922 57.345 -0.089 0.000 1.702 237 W CB -0.527 28.883 29.460 -0.083 0.000 1.092 237 W HN 0.526 nan 8.180 nan 0.000 0.643 238 R N 1.256 121.338 120.500 -0.697 0.000 2.105 238 R HA -0.133 4.207 4.340 0.000 0.000 0.239 238 R C -0.182 175.825 176.300 -0.488 0.000 1.135 238 R CA 1.234 56.836 56.100 -0.831 0.000 0.967 238 R CB -0.911 28.786 30.300 -1.006 0.000 0.861 238 R HN 0.427 nan 8.270 nan 0.000 0.442 239 H N -0.459 118.527 119.070 -0.140 0.000 2.432 239 H HA 0.310 4.866 4.556 0.000 0.000 0.226 239 H C 1.040 176.338 175.328 -0.049 0.000 1.634 239 H CA -0.060 55.941 56.048 -0.079 0.000 1.253 239 H CB 0.927 30.635 29.762 -0.090 0.000 1.584 239 H HN 0.148 nan 8.280 nan 0.000 0.545 240 A N 1.888 124.757 122.820 0.081 0.000 1.958 240 A HA -0.286 4.034 4.320 0.000 0.000 0.221 240 A C 2.348 179.941 177.584 0.014 0.000 1.178 240 A CA 1.932 54.006 52.037 0.061 0.000 0.642 240 A CB -0.148 18.914 19.000 0.104 0.000 0.816 240 A HN 0.767 nan 8.150 nan 0.000 0.453 241 E N 0.413 120.633 120.200 0.034 0.000 2.209 241 E HA -0.278 4.072 4.350 0.000 0.000 0.196 241 E C 1.505 178.087 176.600 -0.031 0.000 0.993 241 E CA 1.644 58.051 56.400 0.011 0.000 0.819 241 E CB -0.673 29.039 29.700 0.020 0.000 0.745 241 E HN 0.830 nan 8.360 nan 0.000 0.477 242 Q N 0.243 120.015 119.800 -0.046 0.000 2.451 242 Q HA 0.165 4.505 4.340 0.000 0.000 0.206 242 Q C 2.342 178.219 176.000 -0.205 0.000 0.947 242 Q CA 0.100 55.849 55.803 -0.091 0.000 0.937 242 Q CB 0.054 28.755 28.738 -0.061 0.000 1.025 242 Q HN 0.308 nan 8.270 nan 0.000 0.511 243 L N 0.658 121.702 121.223 -0.299 0.000 2.056 243 L HA -0.127 4.213 4.340 0.000 0.000 0.207 243 L C -0.684 175.570 176.870 -1.027 0.000 1.078 243 L CA 1.185 55.591 54.840 -0.723 0.000 0.749 243 L CB -1.430 40.203 42.059 -0.710 0.000 0.901 243 L HN 0.129 nan 8.230 nan 0.000 0.433 244 P HA -0.210 nan 4.420 nan 0.000 0.215 244 P C 1.528 178.771 177.300 -0.094 0.000 1.157 244 P CA 1.938 64.983 63.100 -0.092 0.000 0.874 244 P CB -0.029 31.781 31.700 0.184 0.000 0.790 245 A N -0.431 122.322 122.820 -0.113 0.000 1.873 245 A HA -0.231 4.089 4.320 0.000 0.000 0.218 245 A C 2.190 179.707 177.584 -0.111 0.000 1.193 245 A CA 1.996 53.983 52.037 -0.084 0.000 0.629 245 A CB -1.800 17.157 19.000 -0.071 0.000 0.826 245 A HN 0.184 nan 8.150 nan 0.000 0.447 246 L N -0.670 120.435 121.223 -0.197 0.000 2.013 246 L HA -0.156 4.184 4.340 0.000 0.000 0.212 246 L C 2.304 179.150 176.870 -0.041 0.000 1.073 246 L CA 2.034 56.784 54.840 -0.150 0.000 0.753 246 L CB -0.811 41.118 42.059 -0.215 0.000 0.890 246 L HN 0.481 nan 8.230 nan 0.000 0.432 247 F N -0.826 118.983 119.950 -0.235 0.000 2.269 247 F HA -0.192 4.335 4.527 0.000 0.000 0.301 247 F C 2.016 177.665 175.800 -0.252 0.000 1.082 247 F CA 0.450 58.204 58.000 -0.411 0.000 1.360 247 F CB -0.400 37.993 39.000 -1.011 0.000 1.041 247 F HN 0.256 nan 8.300 nan 0.000 0.512 248 N N -0.094 118.639 118.700 0.055 0.000 2.512 248 N HA 0.008 4.748 4.740 0.000 0.000 0.183 248 N C 1.517 177.046 175.510 0.031 0.000 1.073 248 N CA 1.161 54.249 53.050 0.063 0.000 0.911 248 N CB 0.283 38.757 38.487 -0.021 0.000 0.964 248 N HN 0.363 nan 8.380 nan 0.000 0.447 249 G N -1.001 107.811 108.800 0.020 0.000 2.192 249 G HA2 -0.192 3.768 3.960 0.000 0.000 0.193 249 G HA3 -0.192 3.768 3.960 0.000 0.000 0.193 249 G C 0.053 174.953 174.900 0.000 0.000 0.999 249 G CA -0.425 44.683 45.100 0.013 0.000 0.659 249 G HN 0.121 nan 8.290 nan 0.000 0.503 250 M N 1.990 121.583 119.600 -0.012 0.000 2.217 250 M HA 0.269 4.749 4.480 0.000 0.000 0.354 250 M C -1.930 174.357 176.300 -0.022 0.000 1.225 250 M CA -1.252 54.037 55.300 -0.019 0.000 1.137 250 M CB 0.823 33.405 32.600 -0.029 0.000 1.576 250 M HN -0.037 nan 8.290 nan 0.000 0.461 251 P HA 0.096 nan 4.420 nan 0.000 0.238 251 P C 0.063 177.348 177.300 -0.025 0.000 1.794 251 P CA -0.087 63.002 63.100 -0.018 0.000 1.088 251 P CB 0.083 31.775 31.700 -0.013 0.000 1.923 252 M N 0.257 119.837 119.600 -0.034 0.000 2.562 252 M HA 0.113 4.593 4.480 0.000 0.000 0.257 252 M C 1.379 177.661 176.300 -0.030 0.000 1.099 252 M CA 0.498 55.773 55.300 -0.041 0.000 1.099 252 M CB -1.037 31.526 32.600 -0.062 0.000 1.427 252 M HN 0.176 nan 8.290 nan 0.000 0.489 253 G N -0.273 108.513 108.800 -0.023 0.000 3.441 253 G HA2 0.323 4.283 3.960 0.000 0.000 0.195 253 G HA3 0.323 4.283 3.960 0.000 0.000 0.195 253 G C -0.745 174.146 174.900 -0.015 0.000 1.633 253 G CA -0.100 44.990 45.100 -0.017 0.000 0.895 253 G HN 0.255 nan 8.290 nan 0.000 0.654 254 T N 0.328 114.875 114.554 -0.012 0.000 2.840 254 T HA 0.508 4.858 4.350 0.000 0.000 0.287 254 T C -0.492 174.203 174.700 -0.008 0.000 0.991 254 T CA -0.413 61.681 62.100 -0.011 0.000 0.964 254 T CB 1.894 70.755 68.868 -0.011 0.000 0.954 254 T HN 0.444 nan 8.240 nan 0.000 0.438 255 R N 3.899 124.394 120.500 -0.008 0.000 2.221 255 R HA 0.456 4.796 4.340 0.000 0.000 0.327 255 R C -0.570 175.727 176.300 -0.005 0.000 1.033 255 R CA -0.556 55.541 56.100 -0.005 0.000 0.887 255 R CB 0.293 30.589 30.300 -0.006 0.000 1.057 255 R HN 0.438 nan 8.270 nan 0.000 0.455 256 I N 7.047 127.615 120.570 -0.004 0.000 2.336 256 I HA 0.239 4.409 4.170 0.000 0.000 0.292 256 I C -0.410 175.704 176.117 -0.004 0.000 0.991 256 I CA -0.695 60.603 61.300 -0.004 0.000 1.227 256 I CB 1.378 39.376 38.000 -0.004 0.000 1.366 256 I HN 0.610 nan 8.210 nan 0.000 0.466 257 L N 6.470 127.690 121.223 -0.004 0.000 2.316 257 L HA 0.841 5.181 4.340 0.000 0.000 0.280 257 L C 0.015 176.883 176.870 -0.004 0.000 1.006 257 L CA -0.228 54.610 54.840 -0.004 0.000 0.836 257 L CB 1.455 43.511 42.059 -0.004 0.000 1.221 257 L HN 0.744 nan 8.230 nan 0.000 0.418 258 A N 0.000 122.818 122.820 -0.004 0.000 2.254 258 A HA 0.000 4.320 4.320 0.000 0.000 0.244 258 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 258 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 258 A HN 0.000 nan 8.150 nan 0.000 0.486