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 3guw_1_B DATA FIRST_RESID 2 DATA SEQUENCE YFDSHLHSEG LGFSELVKLK ENGIKEVCSL AFFPVKPKYP QTXIDVFRKL DATA SEQUENCE TEFEPLRCEA AGVKXHPAVG IHPRCIPPDY EFVLGYLEEG EWVAFGEIGL DATA SEQUENCE ELVTDEEIEV LKSQLELAKR XDVPCIIHTP RGNKLKATRK TLEILESLDF DATA SEQUENCE PADLAVIDHV NFETLDXVLE TEYWIGLTVQ XXXXXXXDAA RIVAEHGXER DATA SEQUENCE FXLNSDAGYR XXXXXXVAEA AVKIEEAVGR EEXEKVAREN ARKFLRV 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.998 175.900 0.163 0.000 1.272 2 Y CA 0.000 58.170 58.100 0.117 0.000 1.940 2 Y CB 0.000 38.506 38.460 0.077 0.000 1.050 3 F N 3.139 123.192 119.950 0.171 0.000 2.399 3 F HA 0.566 5.098 4.527 0.008 0.000 0.328 3 F C -0.440 175.435 175.800 0.125 0.000 1.084 3 F CA -0.392 57.688 58.000 0.133 0.000 1.053 3 F CB 1.282 40.346 39.000 0.107 0.000 1.209 3 F HN 0.530 nan 8.300 nan 0.000 0.502 4 D N 3.325 123.607 120.400 -0.196 0.000 2.336 4 D HA 0.238 4.883 4.640 0.008 0.000 0.248 4 D C -0.988 175.216 176.300 -0.160 0.000 1.326 4 D CA -0.360 53.617 54.000 -0.038 0.000 0.973 4 D CB 0.946 41.714 40.800 -0.054 0.000 1.255 4 D HN 0.541 nan 8.370 nan 0.000 0.558 5 S N 2.775 118.610 115.700 0.226 0.000 2.617 5 S HA 0.236 4.711 4.470 0.008 0.000 0.259 5 S C 0.322 175.034 174.600 0.187 0.000 1.301 5 S CA -0.398 57.972 58.200 0.284 0.000 0.984 5 S CB 0.108 63.565 63.200 0.427 0.000 0.954 5 S HN 0.735 nan 8.310 nan 0.000 0.572 6 H N -0.662 118.426 119.070 0.030 0.000 2.862 6 H HA -0.133 4.428 4.556 0.009 0.000 0.299 6 H C -0.952 174.297 175.328 -0.132 0.000 0.877 6 H CA 0.564 56.574 56.048 -0.062 0.000 0.955 6 H CB -0.957 28.789 29.762 -0.027 0.000 1.579 6 H HN 0.688 nan 8.280 nan 0.000 0.321 7 L N 5.627 126.844 121.223 -0.010 0.000 2.753 7 L HA 0.246 4.591 4.340 0.008 0.000 0.259 7 L C -1.054 175.753 176.870 -0.105 0.000 0.958 7 L CA -0.807 53.969 54.840 -0.106 0.000 0.955 7 L CB 0.841 42.857 42.059 -0.071 0.000 1.317 7 L HN 0.426 nan 8.230 nan 0.000 0.436 8 H N 3.567 122.683 119.070 0.077 0.000 3.145 8 H HA 0.181 4.742 4.556 0.008 0.000 0.263 8 H C 0.806 176.093 175.328 -0.069 0.000 1.057 8 H CA 0.357 56.443 56.048 0.063 0.000 1.477 8 H CB 1.321 31.160 29.762 0.127 0.000 1.529 8 H HN 0.736 nan 8.280 nan 0.000 0.508 9 S N 2.869 118.605 115.700 0.059 0.000 2.371 9 S HA -0.110 4.365 4.470 0.008 0.000 0.224 9 S C 1.604 176.149 174.600 -0.092 0.000 1.029 9 S CA 0.641 58.817 58.200 -0.041 0.000 0.978 9 S CB 0.119 63.297 63.200 -0.035 0.000 0.833 9 S HN 0.660 nan 8.310 nan 0.000 0.466 10 E N 0.776 120.951 120.200 -0.042 0.000 2.501 10 E HA -0.053 4.302 4.350 0.008 0.000 0.203 10 E C 1.290 177.656 176.600 -0.391 0.000 1.072 10 E CA 0.595 56.968 56.400 -0.046 0.000 0.885 10 E CB -0.156 29.637 29.700 0.156 0.000 0.813 10 E HN 0.533 nan 8.360 nan 0.000 0.556 11 G N 0.219 108.576 108.800 -0.739 0.000 3.651 11 G HA2 0.308 4.273 3.960 0.008 0.000 0.279 11 G HA3 0.308 4.273 3.960 0.008 0.000 0.279 11 G C -0.018 174.642 174.900 -0.400 0.000 1.024 11 G CA -0.318 44.102 45.100 -1.133 0.000 0.813 11 G HN -0.041 nan 8.290 nan 0.000 0.518 12 L N 0.434 121.519 121.223 -0.229 0.000 2.354 12 L HA 0.732 5.078 4.340 0.008 0.000 0.269 12 L C 0.569 177.400 176.870 -0.065 0.000 1.005 12 L CA -1.131 53.638 54.840 -0.118 0.000 0.819 12 L CB 2.361 44.355 42.059 -0.109 0.000 1.311 12 L HN 0.099 nan 8.230 nan 0.000 0.423 13 G N -0.324 108.464 108.800 -0.020 0.000 2.462 13 G HA2 0.281 4.246 3.960 0.008 0.000 0.319 13 G HA3 0.281 4.246 3.960 0.008 0.000 0.319 13 G C 0.113 175.053 174.900 0.066 0.000 1.171 13 G CA -0.306 44.818 45.100 0.039 0.000 0.920 13 G HN 0.534 nan 8.290 nan 0.000 0.499 14 F N 1.071 121.008 119.950 -0.022 0.000 2.154 14 F HA -0.182 4.351 4.527 0.009 0.000 0.301 14 F C 2.911 178.694 175.800 -0.028 0.000 1.087 14 F CA 2.100 60.082 58.000 -0.029 0.000 1.274 14 F CB -0.121 38.868 39.000 -0.018 0.000 1.009 14 F HN 0.447 nan 8.300 nan 0.000 0.485 15 S N 0.041 115.896 115.700 0.258 0.000 2.351 15 S HA -0.255 4.220 4.470 0.008 0.000 0.220 15 S C 1.955 176.606 174.600 0.085 0.000 1.035 15 S CA 1.722 60.009 58.200 0.145 0.000 1.031 15 S CB -0.781 62.466 63.200 0.078 0.000 0.928 15 S HN 0.606 nan 8.310 nan 0.000 0.433 16 E N 1.022 121.250 120.200 0.047 0.000 2.097 16 E HA -0.162 4.193 4.350 0.008 0.000 0.196 16 E C 2.263 178.851 176.600 -0.019 0.000 1.000 16 E CA 1.350 57.753 56.400 0.006 0.000 0.804 16 E CB -0.481 29.213 29.700 -0.010 0.000 0.740 16 E HN 0.502 nan 8.360 nan 0.000 0.454 17 L N 0.884 122.081 121.223 -0.043 0.000 2.012 17 L HA -0.202 4.143 4.340 0.008 0.000 0.210 17 L C 2.450 179.273 176.870 -0.078 0.000 1.073 17 L CA 1.022 55.793 54.840 -0.114 0.000 0.748 17 L CB -0.145 41.758 42.059 -0.261 0.000 0.891 17 L HN 0.038 nan 8.230 nan 0.000 0.431 18 V N -0.428 119.487 119.914 0.000 0.000 2.594 18 V HA -0.309 3.816 4.120 0.008 0.000 0.253 18 V C 2.379 178.477 176.094 0.006 0.000 1.069 18 V CA 1.770 64.092 62.300 0.037 0.000 1.082 18 V CB -0.684 31.218 31.823 0.132 0.000 0.680 18 V HN 0.445 nan 8.190 nan 0.000 0.469 19 K N -0.368 120.031 120.400 -0.002 0.000 2.211 19 K HA -0.158 4.167 4.320 0.008 0.000 0.203 19 K C 2.022 178.599 176.600 -0.037 0.000 1.050 19 K CA 1.066 57.344 56.287 -0.015 0.000 0.945 19 K CB -0.077 32.415 32.500 -0.013 0.000 0.732 19 K HN 0.290 nan 8.250 nan 0.000 0.451 20 L N 1.673 122.867 121.223 -0.048 0.000 2.005 20 L HA -0.146 4.199 4.340 0.008 0.000 0.207 20 L C 2.297 179.126 176.870 -0.069 0.000 1.072 20 L CA 1.685 56.486 54.840 -0.065 0.000 0.744 20 L CB -0.651 41.361 42.059 -0.078 0.000 0.895 20 L HN 0.077 nan 8.230 nan 0.000 0.433 21 K N 0.272 120.636 120.400 -0.060 0.000 2.089 21 K HA -0.215 4.110 4.320 0.008 0.000 0.210 21 K C 0.615 177.184 176.600 -0.052 0.000 1.048 21 K CA 1.305 57.561 56.287 -0.051 0.000 0.926 21 K CB -0.120 32.360 32.500 -0.033 0.000 0.714 21 K HN 0.187 nan 8.250 nan 0.000 0.448 22 E N 0.963 121.135 120.200 -0.047 0.000 2.206 22 E HA 0.152 4.507 4.350 0.008 0.000 0.244 22 E C -0.591 175.964 176.600 -0.075 0.000 1.055 22 E CA -0.120 56.249 56.400 -0.052 0.000 0.970 22 E CB -0.371 29.312 29.700 -0.029 0.000 1.256 22 E HN 0.160 nan 8.360 nan 0.000 0.456 23 N N 1.812 120.440 118.700 -0.120 0.000 1.926 23 N HA 0.015 4.760 4.740 0.008 0.000 0.236 23 N C 0.595 175.920 175.510 -0.307 0.000 1.483 23 N CA 0.611 53.563 53.050 -0.163 0.000 0.857 23 N CB 0.542 38.960 38.487 -0.115 0.000 1.084 23 N HN 0.412 nan 8.380 nan 0.000 0.647 24 G N 1.517 110.135 108.800 -0.304 0.000 2.349 24 G HA2 -0.234 3.731 3.960 0.008 0.000 0.213 24 G HA3 -0.234 3.731 3.960 0.008 0.000 0.213 24 G C 0.190 174.972 174.900 -0.197 0.000 1.044 24 G CA 0.052 44.856 45.100 -0.493 0.000 0.633 24 G HN 0.196 nan 8.290 nan 0.000 0.506 25 I N 2.662 123.156 120.570 -0.127 0.000 2.856 25 I HA 0.083 4.258 4.170 0.008 0.000 0.312 25 I C 1.301 177.395 176.117 -0.039 0.000 1.186 25 I CA 0.520 61.807 61.300 -0.023 0.000 2.036 25 I CB 0.018 37.994 38.000 -0.040 0.000 1.589 25 I HN 0.147 nan 8.210 nan 0.000 0.968 26 K N 3.710 124.113 120.400 0.004 0.000 2.387 26 K HA 0.250 4.575 4.320 0.008 0.000 0.198 26 K C 0.156 176.741 176.600 -0.025 0.000 1.022 26 K CA 0.185 56.465 56.287 -0.013 0.000 1.128 26 K CB 0.530 33.041 32.500 0.019 0.000 0.853 26 K HN 0.511 nan 8.250 nan 0.000 0.523 27 E N 1.318 121.487 120.200 -0.051 0.000 2.274 27 E HA 0.205 4.560 4.350 0.008 0.000 0.269 27 E C -1.450 174.867 176.600 -0.471 0.000 0.891 27 E CA -0.583 55.739 56.400 -0.131 0.000 0.784 27 E CB 2.115 31.904 29.700 0.148 0.000 1.225 27 E HN -0.029 nan 8.360 nan 0.000 0.412 28 V N -0.377 119.250 119.914 -0.478 0.000 3.160 28 V HA 0.691 4.817 4.120 0.008 0.000 0.310 28 V C -1.054 174.811 176.094 -0.382 0.000 1.181 28 V CA -0.947 61.029 62.300 -0.541 0.000 1.047 28 V CB 1.892 33.547 31.823 -0.280 0.000 1.068 28 V HN 0.805 nan 8.190 nan 0.000 0.441 29 C N 2.443 121.594 119.300 -0.247 0.000 2.386 29 C HA 0.739 5.204 4.460 0.008 0.000 0.318 29 C C 0.352 175.348 174.990 0.009 0.000 1.128 29 C CA 0.108 59.129 59.018 0.005 0.000 1.438 29 C CB -0.349 27.490 27.740 0.164 0.000 1.987 29 C HN 1.178 nan 8.230 nan 0.000 0.426 30 S N 5.404 121.115 115.700 0.018 0.000 2.537 30 S HA 0.722 5.197 4.470 0.008 0.000 0.275 30 S C -0.413 174.240 174.600 0.088 0.000 1.272 30 S CA -0.376 57.848 58.200 0.041 0.000 1.050 30 S CB 0.297 63.520 63.200 0.038 0.000 0.961 30 S HN 0.747 nan 8.310 nan 0.000 0.496 31 L N 3.251 124.556 121.223 0.137 0.000 2.330 31 L HA 0.704 5.049 4.340 0.008 0.000 0.271 31 L C 0.413 177.492 176.870 0.349 0.000 1.013 31 L CA -1.258 53.691 54.840 0.182 0.000 0.816 31 L CB 1.474 43.603 42.059 0.116 0.000 1.287 31 L HN 0.684 nan 8.230 nan 0.000 0.435 32 A N 1.933 124.920 122.820 0.278 0.000 2.425 32 A HA 0.579 4.905 4.320 0.008 0.000 0.249 32 A C -0.940 176.944 177.584 0.501 0.000 1.084 32 A CA 0.222 52.481 52.037 0.371 0.000 0.781 32 A CB 0.172 19.385 19.000 0.356 0.000 1.019 32 A HN 0.548 nan 8.150 nan 0.000 0.490 33 F N 1.658 121.757 119.950 0.248 0.000 2.656 33 F HA 0.416 4.948 4.527 0.008 0.000 0.326 33 F C -2.128 173.771 175.800 0.165 0.000 1.109 33 F CA -1.298 56.774 58.000 0.121 0.000 1.086 33 F CB 0.615 39.533 39.000 -0.135 0.000 1.324 33 F HN 0.534 nan 8.300 nan 0.000 0.511 34 F N 8.868 128.440 119.950 -0.629 0.000 2.361 34 F HA 0.443 4.976 4.527 0.009 0.000 0.364 34 F C -1.400 173.752 175.800 -1.080 0.000 1.117 34 F CA -2.154 55.450 58.000 -0.660 0.000 1.071 34 F CB 1.714 40.530 39.000 -0.307 0.000 1.188 34 F HN 0.336 nan 8.300 nan 0.000 0.464 35 P HA -0.118 nan 4.420 nan 0.000 0.249 35 P C -0.336 176.559 177.300 -0.676 0.000 1.227 35 P CA 0.932 63.355 63.100 -1.129 0.000 0.753 35 P CB 0.230 31.260 31.700 -1.117 0.000 0.966 36 V N -0.462 119.112 119.914 -0.568 0.000 3.077 36 V HA 0.265 4.390 4.120 0.008 0.000 0.299 36 V C -1.111 174.951 176.094 -0.054 0.000 1.276 36 V CA -1.364 60.769 62.300 -0.278 0.000 0.993 36 V CB 2.554 34.194 31.823 -0.305 0.000 1.076 36 V HN 0.039 nan 8.190 nan 0.000 0.434 37 K N 5.553 125.949 120.400 -0.007 0.000 2.383 37 K HA 0.484 4.809 4.320 0.008 0.000 0.286 37 K C -2.612 174.026 176.600 0.063 0.000 1.051 37 K CA -1.034 55.281 56.287 0.046 0.000 0.974 37 K CB 0.324 32.837 32.500 0.022 0.000 0.968 37 K HN 0.427 nan 8.250 nan 0.000 0.475 38 P HA -0.055 nan 4.420 nan 0.000 0.267 38 P C -0.054 177.211 177.300 -0.058 0.000 1.201 38 P CA -0.307 62.813 63.100 0.033 0.000 0.775 38 P CB 0.553 32.236 31.700 -0.030 0.000 0.854 39 K N 0.897 121.223 120.400 -0.124 0.000 2.334 39 K HA 0.116 4.441 4.320 0.008 0.000 0.195 39 K C -0.044 176.078 176.600 -0.798 0.000 1.045 39 K CA 0.825 56.845 56.287 -0.444 0.000 1.004 39 K CB 0.266 32.469 32.500 -0.494 0.000 0.837 39 K HN 0.506 nan 8.250 nan 0.000 0.510 40 Y N 0.413 120.671 120.300 -0.070 0.000 2.492 40 Y HA 0.210 4.765 4.550 0.008 0.000 0.346 40 Y C -1.852 173.987 175.900 -0.101 0.000 0.997 40 Y CA -2.244 55.795 58.100 -0.102 0.000 1.025 40 Y CB 1.870 40.253 38.460 -0.129 0.000 1.263 40 Y HN -0.203 nan 8.280 nan 0.000 0.454 41 P HA -0.163 nan 4.420 nan 0.000 0.223 41 P C 0.633 178.009 177.300 0.127 0.000 1.151 41 P CA 1.434 64.592 63.100 0.096 0.000 0.787 41 P CB 0.431 32.239 31.700 0.180 0.000 0.788 42 Q N -0.349 119.511 119.800 0.100 0.000 2.224 42 Q HA -0.022 4.323 4.340 0.008 0.000 0.203 42 Q C 0.881 176.818 176.000 -0.105 0.000 0.970 42 Q CA 0.863 56.738 55.803 0.120 0.000 0.865 42 Q CB -1.926 26.843 28.738 0.051 0.000 0.922 42 Q HN 0.133 nan 8.270 nan 0.000 0.445 46 D N 1.927 122.109 120.400 -0.364 0.000 2.144 46 D HA -0.090 4.555 4.640 0.008 0.000 0.199 46 D C 2.124 178.334 176.300 -0.150 0.000 0.984 46 D CA 1.384 55.261 54.000 -0.204 0.000 0.834 46 D CB 0.078 40.769 40.800 -0.183 0.000 0.955 46 D HN 0.147 nan 8.370 nan 0.000 0.465 47 V N 0.295 120.036 119.914 -0.288 0.000 2.594 47 V HA -0.211 3.914 4.120 0.008 0.000 0.253 47 V C 1.936 178.094 176.094 0.107 0.000 1.069 47 V CA 1.251 63.469 62.300 -0.136 0.000 1.082 47 V CB -0.647 31.005 31.823 -0.286 0.000 0.680 47 V HN 0.260 nan 8.190 nan 0.000 0.469 48 F N -0.605 119.326 119.950 -0.032 0.000 2.149 48 F HA -0.048 4.484 4.527 0.008 0.000 0.294 48 F C 2.799 178.660 175.800 0.103 0.000 1.095 48 F CA 0.503 58.512 58.000 0.015 0.000 1.276 48 F CB -0.254 38.747 39.000 0.001 0.000 1.023 48 F HN -0.037 nan 8.300 nan 0.000 0.480 49 R N 1.032 121.697 120.500 0.277 0.000 2.096 49 R HA -0.210 4.135 4.340 0.008 0.000 0.240 49 R C 2.136 178.563 176.300 0.212 0.000 1.139 49 R CA 1.446 57.682 56.100 0.227 0.000 0.952 49 R CB -0.722 29.646 30.300 0.113 0.000 0.854 49 R HN 0.283 nan 8.270 nan 0.000 0.436 50 K N 0.796 121.302 120.400 0.177 0.000 2.057 50 K HA -0.150 4.175 4.320 0.008 0.000 0.207 50 K C 2.060 178.834 176.600 0.289 0.000 1.049 50 K CA 1.059 57.477 56.287 0.218 0.000 0.931 50 K CB -0.141 32.460 32.500 0.168 0.000 0.714 50 K HN 0.024 nan 8.250 nan 0.000 0.440 51 L N 0.666 122.043 121.223 0.258 0.000 2.291 51 L HA -0.047 4.298 4.340 0.008 0.000 0.214 51 L C 1.865 178.850 176.870 0.191 0.000 1.120 51 L CA 1.633 56.608 54.840 0.226 0.000 0.799 51 L CB -0.120 42.081 42.059 0.236 0.000 0.925 51 L HN 0.172 nan 8.230 nan 0.000 0.446 52 T N -2.484 112.206 114.554 0.226 0.000 3.043 52 T HA 0.162 4.517 4.350 0.008 0.000 0.272 52 T C 1.137 175.953 174.700 0.194 0.000 0.990 52 T CA 0.239 62.468 62.100 0.215 0.000 0.897 52 T CB 0.165 69.216 68.868 0.306 0.000 1.111 52 T HN 0.422 nan 8.240 nan 0.000 0.529 53 E N -1.108 119.218 120.200 0.210 0.000 2.541 53 E HA 0.254 4.609 4.350 0.008 0.000 0.219 53 E C 0.563 177.307 176.600 0.241 0.000 0.922 53 E CA -0.077 56.439 56.400 0.193 0.000 1.095 53 E CB 0.630 30.442 29.700 0.187 0.000 1.112 53 E HN 0.436 nan 8.360 nan 0.000 0.516 54 F N 0.803 120.795 119.950 0.071 0.000 2.496 54 F HA 0.266 4.798 4.527 0.008 0.000 0.274 54 F C 1.872 177.694 175.800 0.038 0.000 0.924 54 F CA 0.405 58.437 58.000 0.054 0.000 1.147 54 F CB 0.494 39.529 39.000 0.058 0.000 0.969 54 F HN -0.236 nan 8.300 nan 0.000 0.749 55 E N 2.076 122.218 120.200 -0.097 0.000 2.058 55 E HA -0.110 4.245 4.350 0.008 0.000 0.194 55 E C -0.744 175.712 176.600 -0.239 0.000 0.997 55 E CA 2.094 58.346 56.400 -0.247 0.000 0.801 55 E CB -1.512 28.171 29.700 -0.029 0.000 0.746 55 E HN 0.305 nan 8.360 nan 0.000 0.450 56 P HA -0.173 nan 4.420 nan 0.000 0.216 56 P C 1.374 178.583 177.300 -0.151 0.000 1.150 56 P CA 1.273 64.305 63.100 -0.114 0.000 0.843 56 P CB -0.011 31.664 31.700 -0.041 0.000 0.787 57 L N -0.866 120.261 121.223 -0.160 0.000 2.044 57 L HA -0.036 4.309 4.340 0.008 0.000 0.205 57 L C 3.096 179.831 176.870 -0.224 0.000 1.075 57 L CA 1.143 55.897 54.840 -0.142 0.000 0.747 57 L CB -0.882 41.128 42.059 -0.081 0.000 0.903 57 L HN -0.162 nan 8.230 nan 0.000 0.435 58 R N -0.296 119.961 120.500 -0.405 0.000 2.139 58 R HA -0.190 4.155 4.340 0.008 0.000 0.243 58 R C 2.227 178.243 176.300 -0.474 0.000 1.145 58 R CA 1.762 57.579 56.100 -0.472 0.000 0.976 58 R CB -0.559 29.299 30.300 -0.737 0.000 0.866 58 R HN 0.461 nan 8.270 nan 0.000 0.449 59 C N 0.109 119.186 119.300 -0.372 0.000 2.544 59 C HA -0.029 4.436 4.460 0.008 0.000 0.280 59 C C 2.460 177.289 174.990 -0.268 0.000 1.295 59 C CA 0.667 59.482 59.018 -0.339 0.000 1.702 59 C CB -0.659 26.929 27.740 -0.253 0.000 2.090 59 C HN 0.595 nan 8.230 nan 0.000 0.493 60 E N 1.880 121.966 120.200 -0.190 0.000 2.265 60 E HA -0.132 4.223 4.350 0.008 0.000 0.196 60 E C 1.848 178.397 176.600 -0.086 0.000 0.996 60 E CA 1.440 57.767 56.400 -0.123 0.000 0.832 60 E CB -0.253 29.393 29.700 -0.089 0.000 0.756 60 E HN 0.573 nan 8.360 nan 0.000 0.491 61 A N 1.138 123.900 122.820 -0.097 0.000 2.119 61 A HA 0.226 4.551 4.320 0.008 0.000 0.217 61 A C 2.249 179.888 177.584 0.092 0.000 1.153 61 A CA 1.084 53.135 52.037 0.023 0.000 0.692 61 A CB -0.226 18.830 19.000 0.093 0.000 0.799 61 A HN 0.403 nan 8.150 nan 0.000 0.458 62 A N -2.155 120.588 122.820 -0.127 0.000 2.303 62 A HA 0.468 4.793 4.320 0.008 0.000 0.217 62 A C 1.490 179.057 177.584 -0.029 0.000 1.205 62 A CA 1.015 53.009 52.037 -0.072 0.000 0.875 62 A CB -0.290 18.432 19.000 -0.463 0.000 0.910 62 A HN 1.738 nan 8.150 nan 0.000 0.501 63 G N -1.347 107.420 108.800 -0.055 0.000 2.145 63 G HA2 -0.060 3.905 3.960 0.008 0.000 0.176 63 G HA3 -0.060 3.905 3.960 0.008 0.000 0.176 63 G C -0.251 174.608 174.900 -0.068 0.000 1.013 63 G CA -0.032 45.044 45.100 -0.040 0.000 0.689 63 G HN 0.922 nan 8.290 nan 0.000 0.506 64 V N 0.643 120.492 119.914 -0.109 0.000 2.577 64 V HA 0.578 4.703 4.120 0.008 0.000 0.303 64 V C 0.532 176.538 176.094 -0.147 0.000 1.042 64 V CA -0.851 61.375 62.300 -0.122 0.000 0.872 64 V CB 1.849 33.584 31.823 -0.148 0.000 0.998 64 V HN 0.445 nan 8.190 nan 0.000 0.423 68 P HA 0.385 nan 4.420 nan 0.000 0.272 68 P C -0.599 176.760 177.300 0.099 0.000 1.223 68 P CA -0.296 62.868 63.100 0.107 0.000 0.784 68 P CB 1.427 33.196 31.700 0.115 0.000 0.923 69 A N 2.068 124.916 122.820 0.046 0.000 2.449 69 A HA 0.605 4.930 4.320 0.008 0.000 0.302 69 A C -1.117 176.381 177.584 -0.143 0.000 1.048 69 A CA -0.727 51.309 52.037 -0.002 0.000 0.708 69 A CB 1.852 20.873 19.000 0.034 0.000 1.274 69 A HN 0.430 nan 8.150 nan 0.000 0.410 70 V N 1.285 120.973 119.914 -0.377 0.000 2.960 70 V HA 1.007 5.132 4.120 0.008 0.000 0.315 70 V C 0.313 175.958 176.094 -0.748 0.000 1.087 70 V CA 0.767 62.586 62.300 -0.803 0.000 0.982 70 V CB 2.002 32.858 31.823 -1.612 0.000 1.039 70 V HN 2.311 nan 8.190 nan 0.000 0.437 71 G N 3.506 111.934 108.800 -0.620 0.000 2.333 71 G HA2 0.285 4.250 3.960 0.008 0.000 0.288 71 G HA3 0.285 4.250 3.960 0.008 0.000 0.288 71 G C -1.795 173.176 174.900 0.117 0.000 1.286 71 G CA -0.070 44.843 45.100 -0.312 0.000 0.865 71 G HN 1.379 nan 8.290 nan 0.000 0.506 72 I N 0.752 121.403 120.570 0.135 0.000 2.476 72 I HA 0.517 4.692 4.170 0.008 0.000 0.281 72 I C -0.165 176.097 176.117 0.243 0.000 1.040 72 I CA -0.768 60.670 61.300 0.230 0.000 1.094 72 I CB 1.124 39.248 38.000 0.207 0.000 1.219 72 I HN 0.768 nan 8.210 nan 0.000 0.450 73 H N 9.341 128.551 119.070 0.233 0.000 2.871 73 H HA 0.216 4.777 4.556 0.009 0.000 0.355 73 H C -1.646 173.802 175.328 0.202 0.000 1.092 73 H CA -0.300 55.894 56.048 0.243 0.000 1.420 73 H CB 1.156 31.149 29.762 0.385 0.000 1.400 73 H HN 0.388 nan 8.280 nan 0.000 0.604 74 P HA -0.156 nan 4.420 nan 0.000 0.220 74 P C 0.458 177.860 177.300 0.171 0.000 1.148 74 P CA 1.363 64.477 63.100 0.023 0.000 0.803 74 P CB 0.281 31.934 31.700 -0.078 0.000 0.782 75 R N -0.116 120.639 120.500 0.426 0.000 2.319 75 R HA 0.094 4.439 4.340 0.008 0.000 0.204 75 R C 0.741 177.209 176.300 0.281 0.000 0.954 75 R CA 0.505 56.827 56.100 0.371 0.000 1.066 75 R CB -0.640 29.939 30.300 0.464 0.000 0.991 75 R HN 0.326 nan 8.270 nan 0.000 0.486 76 C N -1.693 117.775 119.300 0.280 0.000 3.181 76 C HA 0.472 4.937 4.460 0.008 0.000 0.216 76 C C -0.129 174.951 174.990 0.150 0.000 1.834 76 C CA -1.342 57.787 59.018 0.184 0.000 1.208 76 C CB -1.073 26.777 27.740 0.184 0.000 2.103 76 C HN 0.128 nan 8.230 nan 0.000 0.579 77 I N 4.158 124.793 120.570 0.109 0.000 2.308 77 I HA 0.311 4.486 4.170 0.008 0.000 0.293 77 I C -1.555 174.595 176.117 0.056 0.000 1.078 77 I CA -1.318 60.028 61.300 0.077 0.000 1.292 77 I CB 0.927 38.935 38.000 0.013 0.000 1.423 77 I HN 0.335 nan 8.210 nan 0.000 0.493 78 P HA 0.136 nan 4.420 nan 0.000 0.272 78 P C -2.140 175.200 177.300 0.066 0.000 1.240 78 P CA -1.107 62.019 63.100 0.043 0.000 0.791 78 P CB 0.182 31.908 31.700 0.044 0.000 0.978 79 P HA -0.199 nan 4.420 nan 0.000 0.205 79 P C 0.619 178.003 177.300 0.139 0.000 1.181 79 P CA 1.489 64.613 63.100 0.041 0.000 0.933 79 P CB -0.350 31.335 31.700 -0.025 0.000 0.775 80 D N -0.118 120.349 120.400 0.112 0.000 2.885 80 D HA -0.036 4.609 4.640 0.008 0.000 0.234 80 D C 1.190 177.618 176.300 0.213 0.000 1.129 80 D CA -0.409 53.683 54.000 0.154 0.000 0.991 80 D CB -1.095 39.745 40.800 0.067 0.000 1.137 80 D HN 0.206 nan 8.370 nan 0.000 0.459 81 Y N 0.144 120.496 120.300 0.086 0.000 2.446 81 Y HA -0.151 4.403 4.550 0.008 0.000 0.287 81 Y C 1.494 177.470 175.900 0.127 0.000 1.159 81 Y CA 0.912 59.072 58.100 0.101 0.000 1.297 81 Y CB -0.360 38.144 38.460 0.073 0.000 0.974 81 Y HN 0.105 nan 8.280 nan 0.000 0.557 82 E N 0.089 119.969 120.200 -0.533 0.000 2.110 82 E HA -0.229 4.126 4.350 0.008 0.000 0.193 82 E C 1.906 178.448 176.600 -0.097 0.000 0.988 82 E CA 1.429 57.539 56.400 -0.482 0.000 0.804 82 E CB -0.765 28.782 29.700 -0.256 0.000 0.745 82 E HN 0.630 nan 8.360 nan 0.000 0.458 83 F N 1.668 121.558 119.950 -0.100 0.000 2.269 83 F HA -0.167 4.364 4.527 0.007 0.000 0.301 83 F C 2.086 177.900 175.800 0.023 0.000 1.082 83 F CA 0.848 58.836 58.000 -0.020 0.000 1.360 83 F CB 0.149 39.149 39.000 -0.001 0.000 1.041 83 F HN -0.222 nan 8.300 nan 0.000 0.512 84 V N -0.029 119.940 119.914 0.091 0.000 2.951 84 V HA -0.185 3.940 4.120 0.008 0.000 0.255 84 V C 2.174 178.320 176.094 0.087 0.000 1.088 84 V CA 1.090 63.442 62.300 0.086 0.000 1.109 84 V CB -0.398 31.514 31.823 0.147 0.000 0.724 84 V HN 0.317 nan 8.190 nan 0.000 0.471 85 L N 0.333 121.562 121.223 0.010 0.000 2.341 85 L HA 0.101 4.446 4.340 0.008 0.000 0.214 85 L C 2.508 179.394 176.870 0.026 0.000 1.115 85 L CA 1.131 55.982 54.840 0.019 0.000 0.820 85 L CB -0.759 41.283 42.059 -0.027 0.000 0.944 85 L HN 0.446 nan 8.230 nan 0.000 0.452 86 G N -0.455 108.328 108.800 -0.029 0.000 2.434 86 G HA2 -0.352 3.613 3.960 0.008 0.000 0.214 86 G HA3 -0.352 3.613 3.960 0.008 0.000 0.214 86 G C 1.463 176.371 174.900 0.013 0.000 1.202 86 G CA 0.600 45.677 45.100 -0.038 0.000 0.788 86 G HN 0.316 nan 8.290 nan 0.000 0.539 87 Y N 1.121 121.352 120.300 -0.115 0.000 2.207 87 Y HA -0.068 4.486 4.550 0.008 0.000 0.287 87 Y C 2.500 178.512 175.900 0.186 0.000 1.156 87 Y CA 1.364 59.463 58.100 -0.001 0.000 1.182 87 Y CB -0.242 38.211 38.460 -0.012 0.000 0.979 87 Y HN 0.124 nan 8.280 nan 0.000 0.521 88 L N 0.041 121.375 121.223 0.185 0.000 2.005 88 L HA -0.213 4.132 4.340 0.008 0.000 0.207 88 L C 2.342 179.389 176.870 0.295 0.000 1.072 88 L CA 1.841 56.843 54.840 0.269 0.000 0.744 88 L CB -0.517 41.592 42.059 0.084 0.000 0.895 88 L HN 0.188 nan 8.230 nan 0.000 0.433 89 E N -0.583 119.710 120.200 0.154 0.000 2.533 89 E HA -0.172 4.183 4.350 0.008 0.000 0.203 89 E C 1.275 177.888 176.600 0.022 0.000 1.101 89 E CA 0.295 56.762 56.400 0.112 0.000 0.894 89 E CB 0.334 30.078 29.700 0.073 0.000 0.843 89 E HN 0.419 nan 8.360 nan 0.000 0.552 90 E N -0.580 119.595 120.200 -0.042 0.000 2.343 90 E HA 0.106 4.462 4.350 0.008 0.000 0.223 90 E C 0.850 177.273 176.600 -0.294 0.000 0.977 90 E CA 0.392 56.702 56.400 -0.150 0.000 1.027 90 E CB -1.011 28.584 29.700 -0.175 0.000 1.769 90 E HN 0.177 nan 8.360 nan 0.000 0.531 91 G N 1.659 110.163 108.800 -0.494 0.000 2.568 91 G HA2 -0.093 3.872 3.960 0.008 0.000 0.231 91 G HA3 -0.093 3.872 3.960 0.008 0.000 0.231 91 G C -0.078 174.091 174.900 -1.218 0.000 1.261 91 G CA 0.065 44.652 45.100 -0.856 0.000 0.855 91 G HN 0.105 nan 8.290 nan 0.000 0.576 92 E N 0.074 119.662 120.200 -1.020 0.000 2.331 92 E HA 0.378 4.733 4.350 0.008 0.000 0.272 92 E C -0.684 175.391 176.600 -0.876 0.000 1.036 92 E CA -0.516 55.444 56.400 -0.732 0.000 0.864 92 E CB 0.689 30.165 29.700 -0.373 0.000 1.035 92 E HN 0.493 nan 8.360 nan 0.000 0.408 93 W N 2.187 123.493 121.300 0.010 0.000 2.962 93 W HA 0.322 4.986 4.660 0.007 0.000 0.341 93 W C 0.445 176.969 176.519 0.009 0.000 1.155 93 W CA -0.961 56.408 57.345 0.041 0.000 1.165 93 W CB 1.154 30.712 29.460 0.164 0.000 1.435 93 W HN 0.231 nan 8.180 nan 0.000 0.546 94 V N 1.437 121.538 119.914 0.312 0.000 2.725 94 V HA 0.363 4.488 4.120 0.008 0.000 0.247 94 V C 0.604 176.730 176.094 0.053 0.000 1.058 94 V CA 1.219 63.592 62.300 0.123 0.000 1.080 94 V CB -0.450 31.446 31.823 0.122 0.000 0.713 94 V HN 0.619 nan 8.190 nan 0.000 0.465 95 A N -1.263 121.647 122.820 0.151 0.000 2.571 95 A HA 0.554 4.879 4.320 0.008 0.000 0.296 95 A C -1.281 176.496 177.584 0.321 0.000 1.005 95 A CA -0.622 51.479 52.037 0.107 0.000 0.682 95 A CB 0.161 19.141 19.000 -0.032 0.000 1.292 95 A HN 0.088 nan 8.150 nan 0.000 0.420 96 F N 1.779 121.694 119.950 -0.059 0.000 2.368 96 F HA 0.471 5.003 4.527 0.007 0.000 0.362 96 F C 1.319 177.084 175.800 -0.058 0.000 1.137 96 F CA -0.257 57.688 58.000 -0.091 0.000 1.161 96 F CB 1.455 40.427 39.000 -0.047 0.000 1.265 96 F HN 0.784 nan 8.300 nan 0.000 0.530 97 G N 2.177 111.006 108.800 0.049 0.000 2.377 97 G HA2 0.315 4.280 3.960 0.008 0.000 0.299 97 G HA3 0.315 4.280 3.960 0.008 0.000 0.299 97 G C -0.491 174.448 174.900 0.065 0.000 1.150 97 G CA -0.334 44.782 45.100 0.027 0.000 0.847 97 G HN 0.568 nan 8.290 nan 0.000 0.501 98 E N -0.615 119.616 120.200 0.051 0.000 2.560 98 E HA -0.218 4.137 4.350 0.008 0.000 0.158 98 E C -0.029 176.683 176.600 0.187 0.000 1.709 98 E CA 1.137 57.648 56.400 0.185 0.000 0.653 98 E CB -1.307 28.623 29.700 0.383 0.000 1.090 98 E HN 0.799 nan 8.360 nan 0.000 0.355 99 I N -2.209 118.424 120.570 0.105 0.000 2.865 99 I HA 0.936 5.111 4.170 0.008 0.000 0.302 99 I C 0.533 176.655 176.117 0.008 0.000 1.140 99 I CA -0.297 61.035 61.300 0.054 0.000 1.021 99 I CB 2.842 40.874 38.000 0.055 0.000 1.233 99 I HN 0.329 nan 8.210 nan 0.000 0.427 100 G N 3.562 112.337 108.800 -0.042 0.000 2.345 100 G HA2 0.319 4.284 3.960 0.008 0.000 0.285 100 G HA3 0.319 4.284 3.960 0.008 0.000 0.285 100 G C -1.889 172.943 174.900 -0.112 0.000 1.297 100 G CA -1.044 44.001 45.100 -0.093 0.000 0.875 100 G HN 0.696 nan 8.290 nan 0.000 0.506 101 L N -0.481 120.653 121.223 -0.147 0.000 2.334 101 L HA 0.860 5.205 4.340 0.008 0.000 0.270 101 L C 0.875 177.662 176.870 -0.139 0.000 1.018 101 L CA -0.582 54.188 54.840 -0.117 0.000 0.811 101 L CB 1.958 43.958 42.059 -0.097 0.000 1.271 101 L HN 0.861 nan 8.230 nan 0.000 0.443 102 E N 0.420 120.578 120.200 -0.071 0.000 3.701 102 E HA 0.230 4.585 4.350 0.008 0.000 0.206 102 E C 0.548 177.141 176.600 -0.013 0.000 1.229 102 E CA 0.131 56.515 56.400 -0.027 0.000 1.573 102 E CB 0.232 29.956 29.700 0.040 0.000 1.449 102 E HN 0.523 nan 8.360 nan 0.000 0.618 103 L N 1.266 122.484 121.223 -0.007 0.000 2.928 103 L HA 0.386 4.731 4.340 0.008 0.000 0.246 103 L C 0.786 177.647 176.870 -0.016 0.000 1.239 103 L CA -0.064 54.773 54.840 -0.005 0.000 1.035 103 L CB 1.153 43.214 42.059 0.004 0.000 1.360 103 L HN 0.122 nan 8.230 nan 0.000 0.529 104 V N 0.409 120.307 119.914 -0.027 0.000 2.167 104 V HA -0.335 3.790 4.120 0.008 0.000 0.105 104 V C 1.013 177.091 176.094 -0.027 0.000 0.454 104 V CA 1.587 63.869 62.300 -0.029 0.000 1.344 104 V CB -1.556 30.253 31.823 -0.024 0.000 1.586 104 V HN 0.755 nan 8.190 nan 0.000 0.935 105 T N 1.760 116.298 114.554 -0.026 0.000 2.908 105 T HA 0.068 4.424 4.350 0.008 0.000 0.325 105 T C 1.175 175.854 174.700 -0.035 0.000 1.092 105 T CA 0.488 62.572 62.100 -0.027 0.000 1.125 105 T CB 0.589 69.440 68.868 -0.028 0.000 1.016 105 T HN 0.823 nan 8.240 nan 0.000 0.550 106 D N 1.605 121.986 120.400 -0.032 0.000 2.178 106 D HA -0.167 4.478 4.640 0.008 0.000 0.202 106 D C 1.688 177.955 176.300 -0.056 0.000 0.974 106 D CA 1.030 55.010 54.000 -0.034 0.000 0.841 106 D CB -0.357 40.429 40.800 -0.023 0.000 0.953 106 D HN 0.833 nan 8.370 nan 0.000 0.478 107 E N 1.092 121.249 120.200 -0.072 0.000 2.085 107 E HA -0.241 4.114 4.350 0.008 0.000 0.194 107 E C 1.793 178.302 176.600 -0.152 0.000 0.994 107 E CA 1.353 57.678 56.400 -0.124 0.000 0.801 107 E CB 0.030 29.665 29.700 -0.108 0.000 0.743 107 E HN 0.454 nan 8.360 nan 0.000 0.453 108 E N 0.614 120.756 120.200 -0.097 0.000 2.028 108 E HA -0.181 4.174 4.350 0.008 0.000 0.191 108 E C 2.263 178.817 176.600 -0.077 0.000 0.988 108 E CA 1.178 57.528 56.400 -0.085 0.000 0.799 108 E CB -0.186 29.478 29.700 -0.060 0.000 0.755 108 E HN 0.344 nan 8.360 nan 0.000 0.447 109 I N 1.707 122.241 120.570 -0.060 0.000 2.181 109 I HA -0.324 3.851 4.170 0.008 0.000 0.247 109 I C 2.460 178.560 176.117 -0.028 0.000 1.081 109 I CA 1.706 62.982 61.300 -0.040 0.000 1.340 109 I CB -1.229 36.754 38.000 -0.029 0.000 1.036 109 I HN 0.238 nan 8.210 nan 0.000 0.417 110 E N 0.664 120.835 120.200 -0.049 0.000 2.046 110 E HA -0.160 4.195 4.350 0.008 0.000 0.190 110 E C 2.406 179.012 176.600 0.011 0.000 0.982 110 E CA 1.012 57.402 56.400 -0.016 0.000 0.800 110 E CB 0.125 29.792 29.700 -0.055 0.000 0.756 110 E HN 0.238 nan 8.360 nan 0.000 0.449 111 V N 1.635 121.461 119.914 -0.146 0.000 2.515 111 V HA -0.162 3.963 4.120 0.008 0.000 0.250 111 V C 2.103 178.244 176.094 0.077 0.000 1.058 111 V CA 1.138 63.411 62.300 -0.045 0.000 1.064 111 V CB -0.140 31.578 31.823 -0.176 0.000 0.675 111 V HN 0.390 nan 8.190 nan 0.000 0.461 112 L N 0.162 121.393 121.223 0.014 0.000 2.068 112 L HA -0.095 4.250 4.340 0.008 0.000 0.204 112 L C 2.369 179.251 176.870 0.021 0.000 1.076 112 L CA 2.612 57.456 54.840 0.007 0.000 0.753 112 L CB -0.987 41.050 42.059 -0.038 0.000 0.910 112 L HN 0.379 nan 8.230 nan 0.000 0.439 113 K N -0.089 120.328 120.400 0.027 0.000 2.002 113 K HA -0.151 4.174 4.320 0.008 0.000 0.209 113 K C 2.027 178.682 176.600 0.091 0.000 1.048 113 K CA 1.938 58.249 56.287 0.039 0.000 0.930 113 K CB -0.039 32.488 32.500 0.044 0.000 0.714 113 K HN 0.257 nan 8.250 nan 0.000 0.438 114 S N 1.013 116.797 115.700 0.140 0.000 2.392 114 S HA -0.247 4.228 4.470 0.008 0.000 0.232 114 S C 1.888 176.592 174.600 0.174 0.000 1.041 114 S CA 1.705 60.011 58.200 0.176 0.000 1.026 114 S CB -0.299 63.068 63.200 0.279 0.000 0.845 114 S HN 0.423 nan 8.310 nan 0.000 0.465 115 Q N 0.435 120.340 119.800 0.175 0.000 1.984 115 Q HA 0.125 4.470 4.340 0.008 0.000 0.196 115 Q C 2.312 178.454 176.000 0.237 0.000 0.975 115 Q CA 0.866 56.803 55.803 0.223 0.000 0.827 115 Q CB -0.396 28.455 28.738 0.187 0.000 0.894 115 Q HN 0.412 nan 8.270 nan 0.000 0.438 116 L N 1.226 122.511 121.223 0.103 0.000 2.129 116 L HA -0.258 4.087 4.340 0.008 0.000 0.212 116 L C 2.575 179.550 176.870 0.174 0.000 1.087 116 L CA 1.212 56.038 54.840 -0.024 0.000 0.757 116 L CB -0.510 41.357 42.059 -0.321 0.000 0.896 116 L HN 0.409 nan 8.230 nan 0.000 0.434 117 E N 0.729 121.024 120.200 0.158 0.000 2.006 117 E HA -0.271 4.084 4.350 0.008 0.000 0.192 117 E C 2.249 178.961 176.600 0.186 0.000 0.993 117 E CA 1.419 57.926 56.400 0.179 0.000 0.808 117 E CB -0.145 29.634 29.700 0.133 0.000 0.764 117 E HN 0.307 nan 8.360 nan 0.000 0.449 118 L N 1.463 122.797 121.223 0.185 0.000 2.043 118 L HA -0.169 4.176 4.340 0.008 0.000 0.212 118 L C 2.352 179.310 176.870 0.146 0.000 1.075 118 L CA 2.481 57.429 54.840 0.180 0.000 0.752 118 L CB -0.969 41.235 42.059 0.243 0.000 0.891 118 L HN 0.219 nan 8.230 nan 0.000 0.432 119 A N -0.574 122.336 122.820 0.149 0.000 1.948 119 A HA -0.307 4.018 4.320 0.008 0.000 0.220 119 A C 2.487 180.074 177.584 0.005 0.000 1.177 119 A CA 2.135 54.138 52.037 -0.057 0.000 0.636 119 A CB -0.723 18.290 19.000 0.021 0.000 0.815 119 A HN 0.588 nan 8.150 nan 0.000 0.449 120 K N -0.609 119.867 120.400 0.125 0.000 2.217 120 K HA -0.068 4.257 4.320 0.008 0.000 0.202 120 K C 0.978 177.558 176.600 -0.034 0.000 1.051 120 K CA 0.280 56.554 56.287 -0.022 0.000 0.952 120 K CB -0.019 32.514 32.500 0.054 0.000 0.736 120 K HN 0.479 nan 8.250 nan 0.000 0.453 124 V N -0.422 119.351 119.914 -0.236 0.000 2.604 124 V HA 0.844 4.969 4.120 0.008 0.000 0.305 124 V C -2.407 173.524 176.094 -0.271 0.000 1.043 124 V CA -1.998 60.129 62.300 -0.289 0.000 0.888 124 V CB 1.675 33.242 31.823 -0.426 0.000 0.995 124 V HN 0.012 nan 8.190 nan 0.000 0.429 125 P HA 0.238 nan 4.420 nan 0.000 0.270 125 P C -0.659 176.654 177.300 0.020 0.000 1.223 125 P CA -0.048 62.967 63.100 -0.142 0.000 0.785 125 P CB 0.869 32.180 31.700 -0.649 0.000 0.923 126 C N 1.807 121.255 119.300 0.246 0.000 2.547 126 C HA 0.485 4.950 4.460 0.008 0.000 0.313 126 C C 0.129 175.243 174.990 0.207 0.000 1.191 126 C CA -0.332 58.808 59.018 0.203 0.000 1.474 126 C CB 0.657 28.453 27.740 0.092 0.000 2.081 126 C HN 0.393 nan 8.230 nan 0.000 0.476 127 I N 3.830 124.469 120.570 0.114 0.000 2.442 127 I HA 0.288 4.463 4.170 0.008 0.000 0.279 127 I C -0.065 176.029 176.117 -0.038 0.000 1.081 127 I CA 0.079 61.385 61.300 0.010 0.000 1.197 127 I CB -0.204 37.749 38.000 -0.079 0.000 1.394 127 I HN 0.424 nan 8.210 nan 0.000 0.488 128 I N 4.786 125.321 120.570 -0.058 0.000 2.692 128 I HA 0.076 4.251 4.170 0.008 0.000 0.284 128 I C 0.510 176.623 176.117 -0.006 0.000 1.159 128 I CA 0.058 61.323 61.300 -0.059 0.000 1.423 128 I CB 0.076 37.996 38.000 -0.134 0.000 1.380 128 I HN 0.501 nan 8.210 nan 0.000 0.580 129 H N 3.669 122.712 119.070 -0.045 0.000 2.457 129 H HA 0.541 5.102 4.556 0.008 0.000 0.335 129 H C -0.932 174.433 175.328 0.062 0.000 1.115 129 H CA -0.624 55.443 56.048 0.032 0.000 1.219 129 H CB 1.129 30.991 29.762 0.167 0.000 1.471 129 H HN 0.561 nan 8.280 nan 0.000 0.491 130 T N 8.149 122.658 114.554 -0.074 0.000 2.744 130 T HA 0.249 4.604 4.350 0.008 0.000 0.291 130 T C -2.441 172.183 174.700 -0.126 0.000 0.957 130 T CA -1.206 60.809 62.100 -0.141 0.000 1.002 130 T CB 0.879 69.768 68.868 0.035 0.000 0.919 130 T HN 0.605 nan 8.240 nan 0.000 0.468 131 P HA 0.064 nan 4.420 nan 0.000 0.267 131 P C 0.866 178.205 177.300 0.064 0.000 1.201 131 P CA -0.273 62.800 63.100 -0.045 0.000 0.775 131 P CB 0.644 32.303 31.700 -0.069 0.000 0.854 132 R N 1.916 122.472 120.500 0.095 0.000 2.210 132 R HA 0.016 4.361 4.340 0.008 0.000 0.203 132 R C 1.874 178.198 176.300 0.040 0.000 1.010 132 R CA 1.346 57.483 56.100 0.061 0.000 1.008 132 R CB -0.703 29.624 30.300 0.046 0.000 0.923 132 R HN 0.667 nan 8.270 nan 0.000 0.469 133 G N 0.828 109.650 108.800 0.037 0.000 2.654 133 G HA2 -0.183 3.782 3.960 0.008 0.000 0.215 133 G HA3 -0.183 3.782 3.960 0.008 0.000 0.215 133 G C 0.403 175.312 174.900 0.016 0.000 1.310 133 G CA 0.084 45.199 45.100 0.024 0.000 0.866 133 G HN 0.311 nan 8.290 nan 0.000 0.558 134 N N 0.680 119.384 118.700 0.008 0.000 2.802 134 N HA 0.196 4.941 4.740 0.008 0.000 0.288 134 N C 0.950 176.457 175.510 -0.004 0.000 1.268 134 N CA -0.106 52.944 53.050 -0.000 0.000 1.035 134 N CB 0.946 39.429 38.487 -0.006 0.000 1.353 134 N HN 0.360 nan 8.380 nan 0.000 0.522 135 K N 0.204 120.608 120.400 0.007 0.000 2.589 135 K HA -0.080 4.245 4.320 0.008 0.000 0.195 135 K C 0.861 177.465 176.600 0.007 0.000 1.040 135 K CA 0.894 57.189 56.287 0.013 0.000 0.950 135 K CB 0.097 32.620 32.500 0.038 0.000 0.781 135 K HN 0.275 nan 8.250 nan 0.000 0.486 136 L N -1.115 120.108 121.223 -0.001 0.000 2.806 136 L HA 0.257 4.602 4.340 0.008 0.000 0.242 136 L C 1.387 178.252 176.870 -0.009 0.000 1.068 136 L CA 0.584 55.421 54.840 -0.004 0.000 0.923 136 L CB 0.300 42.354 42.059 -0.008 0.000 1.364 136 L HN -0.182 nan 8.230 nan 0.000 0.511 137 K N -0.173 120.221 120.400 -0.010 0.000 2.305 137 K HA 0.277 4.603 4.320 0.008 0.000 0.199 137 K C 1.812 178.401 176.600 -0.018 0.000 1.047 137 K CA 1.095 57.375 56.287 -0.012 0.000 0.976 137 K CB 0.089 32.583 32.500 -0.010 0.000 0.765 137 K HN 0.380 nan 8.250 nan 0.000 0.474 138 A N -0.385 122.420 122.820 -0.024 0.000 1.887 138 A HA -0.048 4.277 4.320 0.008 0.000 0.212 138 A C 1.994 179.550 177.584 -0.047 0.000 1.198 138 A CA 1.602 53.614 52.037 -0.041 0.000 0.628 138 A CB -0.939 18.028 19.000 -0.056 0.000 0.847 138 A HN 0.362 nan 8.150 nan 0.000 0.449 139 T N -0.768 113.763 114.554 -0.039 0.000 2.849 139 T HA -0.180 4.175 4.350 0.008 0.000 0.270 139 T C 1.932 176.619 174.700 -0.022 0.000 1.066 139 T CA 1.360 63.440 62.100 -0.035 0.000 1.130 139 T CB -0.288 68.573 68.868 -0.011 0.000 0.864 139 T HN 0.455 nan 8.240 nan 0.000 0.481 140 R N 1.048 121.539 120.500 -0.014 0.000 2.075 140 R HA -0.083 4.262 4.340 0.008 0.000 0.230 140 R C 2.602 178.896 176.300 -0.011 0.000 1.140 140 R CA 1.182 57.279 56.100 -0.005 0.000 0.928 140 R CB -0.169 30.128 30.300 -0.005 0.000 0.834 140 R HN 0.084 nan 8.270 nan 0.000 0.429 141 K N 0.024 120.412 120.400 -0.019 0.000 2.059 141 K HA -0.147 4.179 4.320 0.008 0.000 0.212 141 K C 1.995 178.574 176.600 -0.034 0.000 1.050 141 K CA 2.166 58.439 56.287 -0.023 0.000 0.927 141 K CB -0.633 31.849 32.500 -0.029 0.000 0.714 141 K HN 0.257 nan 8.250 nan 0.000 0.447 142 T N 1.790 116.313 114.554 -0.052 0.000 2.652 142 T HA -0.173 4.182 4.350 0.008 0.000 0.267 142 T C 1.752 176.409 174.700 -0.072 0.000 1.039 142 T CA 1.264 63.316 62.100 -0.080 0.000 1.153 142 T CB -0.221 68.587 68.868 -0.101 0.000 0.863 142 T HN 0.040 nan 8.240 nan 0.000 0.428 143 L N 1.109 122.310 121.223 -0.037 0.000 2.353 143 L HA 0.029 4.374 4.340 0.008 0.000 0.220 143 L C 2.349 179.240 176.870 0.035 0.000 1.133 143 L CA 1.423 56.270 54.840 0.011 0.000 0.798 143 L CB -0.637 41.449 42.059 0.046 0.000 0.922 143 L HN 0.357 nan 8.230 nan 0.000 0.445 144 E N -0.546 119.661 120.200 0.011 0.000 2.060 144 E HA -0.151 4.204 4.350 0.008 0.000 0.189 144 E C 2.136 178.747 176.600 0.019 0.000 0.974 144 E CA 0.670 57.083 56.400 0.021 0.000 0.808 144 E CB 0.182 29.888 29.700 0.010 0.000 0.768 144 E HN 0.308 nan 8.360 nan 0.000 0.453 145 I N 1.405 121.971 120.570 -0.008 0.000 2.179 145 I HA -0.239 3.936 4.170 0.008 0.000 0.242 145 I C 2.627 178.739 176.117 -0.009 0.000 1.088 145 I CA 0.752 62.044 61.300 -0.013 0.000 1.357 145 I CB -1.164 36.810 38.000 -0.043 0.000 1.051 145 I HN 0.244 nan 8.210 nan 0.000 0.409 146 L N 1.171 122.366 121.223 -0.047 0.000 2.187 146 L HA -0.210 4.135 4.340 0.008 0.000 0.213 146 L C 2.455 179.410 176.870 0.142 0.000 1.100 146 L CA 1.711 56.517 54.840 -0.056 0.000 0.765 146 L CB -0.708 41.213 42.059 -0.230 0.000 0.904 146 L HN 0.292 nan 8.230 nan 0.000 0.437 147 E N -0.693 119.588 120.200 0.135 0.000 2.015 147 E HA -0.178 4.177 4.350 0.008 0.000 0.191 147 E C 2.265 178.941 176.600 0.126 0.000 0.991 147 E CA 1.837 58.331 56.400 0.156 0.000 0.802 147 E CB -0.523 29.239 29.700 0.103 0.000 0.759 147 E HN 0.541 nan 8.360 nan 0.000 0.447 148 S N 1.116 116.869 115.700 0.089 0.000 2.369 148 S HA -0.199 4.277 4.470 0.008 0.000 0.225 148 S C 1.975 176.634 174.600 0.097 0.000 1.043 148 S CA 1.528 59.773 58.200 0.076 0.000 1.074 148 S CB -0.876 62.357 63.200 0.055 0.000 0.962 148 S HN 0.325 nan 8.310 nan 0.000 0.433 149 L N 2.106 123.400 121.223 0.119 0.000 2.551 149 L HA -0.026 4.319 4.340 0.008 0.000 0.230 149 L C 0.918 177.900 176.870 0.187 0.000 1.163 149 L CA 1.630 56.564 54.840 0.157 0.000 0.826 149 L CB -2.346 39.833 42.059 0.199 0.000 0.943 149 L HN 0.516 nan 8.230 nan 0.000 0.452 150 D N -0.948 119.561 120.400 0.183 0.000 2.699 150 D HA -0.298 4.348 4.640 0.008 0.000 0.239 150 D C -0.055 176.377 176.300 0.221 0.000 1.136 150 D CA 0.213 54.311 54.000 0.164 0.000 0.668 150 D CB -1.318 39.536 40.800 0.090 0.000 1.060 150 D HN 0.086 nan 8.370 nan 0.000 0.429 151 F N 1.026 121.077 119.950 0.167 0.000 2.543 151 F HA 0.285 4.817 4.527 0.007 0.000 0.375 151 F C -1.329 174.635 175.800 0.275 0.000 1.075 151 F CA -1.681 56.440 58.000 0.201 0.000 1.225 151 F CB 0.505 39.617 39.000 0.186 0.000 1.099 151 F HN 0.001 nan 8.300 nan 0.000 0.561 152 P HA -0.006 nan 4.420 nan 0.000 0.264 152 P C -0.395 177.021 177.300 0.193 0.000 1.193 152 P CA -0.005 63.085 63.100 -0.017 0.000 0.763 152 P CB 0.837 32.451 31.700 -0.144 0.000 0.810 153 A N 2.855 125.707 122.820 0.054 0.000 2.253 153 A HA -0.065 4.260 4.320 0.008 0.000 0.203 153 A C 0.771 178.550 177.584 0.325 0.000 1.272 153 A CA 0.825 52.882 52.037 0.033 0.000 0.847 153 A CB -0.817 18.020 19.000 -0.272 0.000 0.772 153 A HN 0.484 nan 8.150 nan 0.000 0.494 154 D N -1.540 119.074 120.400 0.356 0.000 2.620 154 D HA 0.217 4.862 4.640 0.008 0.000 0.260 154 D C 0.018 176.540 176.300 0.369 0.000 1.367 154 D CA -0.029 54.261 54.000 0.483 0.000 0.805 154 D CB 0.911 41.895 40.800 0.307 0.000 1.096 154 D HN 0.323 nan 8.370 nan 0.000 0.488 155 L N 0.285 121.746 121.223 0.396 0.000 3.386 155 L HA 0.444 4.789 4.340 0.008 0.000 0.307 155 L C -0.563 176.691 176.870 0.639 0.000 1.235 155 L CA 0.119 55.164 54.840 0.343 0.000 1.056 155 L CB 1.002 43.033 42.059 -0.046 0.000 1.453 155 L HN -0.055 nan 8.230 nan 0.000 0.615 156 A N -0.804 122.373 122.820 0.594 0.000 2.515 156 A HA 0.855 5.180 4.320 0.008 0.000 0.298 156 A C -1.607 175.996 177.584 0.032 0.000 1.059 156 A CA -0.501 51.716 52.037 0.301 0.000 0.698 156 A CB 2.046 21.085 19.000 0.064 0.000 1.289 156 A HN -0.166 nan 8.150 nan 0.000 0.404 157 V N 2.726 122.548 119.914 -0.154 0.000 2.567 157 V HA 0.292 4.417 4.120 0.008 0.000 0.298 157 V C -0.967 175.050 176.094 -0.127 0.000 1.047 157 V CA -0.237 61.920 62.300 -0.238 0.000 0.880 157 V CB 1.372 32.819 31.823 -0.627 0.000 1.009 157 V HN 0.762 nan 8.190 nan 0.000 0.429 158 I N 4.608 125.146 120.570 -0.054 0.000 2.533 158 I HA 0.294 4.469 4.170 0.008 0.000 0.284 158 I C 0.419 176.521 176.117 -0.025 0.000 1.109 158 I CA 0.773 62.047 61.300 -0.043 0.000 1.412 158 I CB 0.325 38.325 38.000 0.000 0.000 1.396 158 I HN 0.522 nan 8.210 nan 0.000 0.543 159 D N 4.459 124.819 120.400 -0.066 0.000 2.340 159 D HA 0.313 4.958 4.640 0.008 0.000 0.243 159 D C -0.095 176.146 176.300 -0.099 0.000 0.988 159 D CA -0.204 53.712 54.000 -0.139 0.000 0.959 159 D CB 0.853 41.481 40.800 -0.287 0.000 1.226 159 D HN 0.517 nan 8.370 nan 0.000 0.509 160 H N -0.618 118.548 119.070 0.160 0.000 2.770 160 H HA -0.118 4.443 4.556 0.008 0.000 0.309 160 H C -0.382 175.013 175.328 0.112 0.000 1.206 160 H CA 0.105 56.230 56.048 0.129 0.000 1.147 160 H CB -2.273 27.582 29.762 0.156 0.000 1.422 160 H HN -0.013 nan 8.280 nan 0.000 0.420 161 V N 1.519 121.547 119.914 0.191 0.000 2.364 161 V HA 0.002 4.127 4.120 0.008 0.000 0.252 161 V C 1.255 177.449 176.094 0.167 0.000 1.075 161 V CA -0.119 62.279 62.300 0.163 0.000 1.033 161 V CB 0.431 32.362 31.823 0.179 0.000 1.116 161 V HN 0.364 nan 8.190 nan 0.000 0.488 162 N N 3.173 121.963 118.700 0.151 0.000 2.399 162 N HA 0.088 4.833 4.740 0.008 0.000 0.250 162 N C 0.917 176.543 175.510 0.193 0.000 1.272 162 N CA -0.202 52.942 53.050 0.157 0.000 0.928 162 N CB 0.367 38.928 38.487 0.123 0.000 1.158 162 N HN 0.473 nan 8.380 nan 0.000 0.463 163 F N 0.584 120.561 119.950 0.045 0.000 2.154 163 F HA -0.117 4.416 4.527 0.009 0.000 0.301 163 F C 1.240 177.068 175.800 0.047 0.000 1.087 163 F CA 1.108 59.132 58.000 0.040 0.000 1.274 163 F CB 0.342 39.357 39.000 0.026 0.000 1.009 163 F HN 0.455 nan 8.300 nan 0.000 0.485 164 E N 0.583 120.683 120.200 -0.167 0.000 2.341 164 E HA 0.082 4.437 4.350 0.008 0.000 0.279 164 E C 0.195 176.732 176.600 -0.106 0.000 1.395 164 E CA 0.230 56.465 56.400 -0.276 0.000 1.648 164 E CB 0.154 29.729 29.700 -0.210 0.000 1.524 164 E HN 0.354 nan 8.360 nan 0.000 0.462 165 T N -0.752 113.772 114.554 -0.050 0.000 3.862 165 T HA -0.069 4.286 4.350 0.008 0.000 0.296 165 T C 0.861 175.593 174.700 0.052 0.000 0.900 165 T CA -0.161 61.942 62.100 0.004 0.000 0.776 165 T CB -0.450 68.433 68.868 0.026 0.000 1.186 165 T HN 0.229 nan 8.240 nan 0.000 0.832 166 L N 2.337 123.612 121.223 0.087 0.000 2.353 166 L HA 0.274 4.619 4.340 0.008 0.000 0.220 166 L C 0.544 177.504 176.870 0.151 0.000 1.133 166 L CA 1.509 56.449 54.840 0.165 0.000 0.798 166 L CB -0.437 41.766 42.059 0.240 0.000 0.922 166 L HN 0.301 nan 8.230 nan 0.000 0.445 170 L N 0.554 121.812 121.223 0.059 0.000 2.141 170 L HA 0.011 4.356 4.340 0.008 0.000 0.209 170 L C 2.006 178.876 176.870 0.000 0.000 1.094 170 L CA 2.107 56.967 54.840 0.033 0.000 0.763 170 L CB -0.139 41.968 42.059 0.079 0.000 0.908 170 L HN 0.434 nan 8.230 nan 0.000 0.437 171 E N -0.441 119.765 120.200 0.010 0.000 2.533 171 E HA -0.078 4.277 4.350 0.008 0.000 0.203 171 E C -0.033 176.557 176.600 -0.016 0.000 1.101 171 E CA 0.293 56.690 56.400 -0.004 0.000 0.894 171 E CB 0.087 29.790 29.700 0.005 0.000 0.843 171 E HN 0.453 nan 8.360 nan 0.000 0.552 172 T N -1.334 113.209 114.554 -0.018 0.000 2.883 172 T HA 0.289 4.644 4.350 0.008 0.000 0.284 172 T C 0.452 175.071 174.700 -0.136 0.000 1.041 172 T CA -0.877 61.190 62.100 -0.055 0.000 1.007 172 T CB 1.309 70.212 68.868 0.059 0.000 1.220 172 T HN -0.168 nan 8.240 nan 0.000 0.552 173 E N -0.423 119.610 120.200 -0.278 0.000 2.501 173 E HA 0.185 4.540 4.350 0.008 0.000 0.201 173 E C -0.563 175.846 176.600 -0.317 0.000 1.016 173 E CA -0.069 56.144 56.400 -0.312 0.000 0.920 173 E CB 0.142 29.651 29.700 -0.319 0.000 1.023 173 E HN 0.515 nan 8.360 nan 0.000 0.474 174 Y N -0.373 119.905 120.300 -0.037 0.000 2.281 174 Y HA 0.079 4.633 4.550 0.008 0.000 0.337 174 Y C 0.721 176.603 175.900 -0.030 0.000 1.304 174 Y CA -0.553 57.574 58.100 0.045 0.000 1.465 174 Y CB 0.254 38.765 38.460 0.085 0.000 1.350 174 Y HN -0.081 nan 8.280 nan 0.000 0.575 175 W N 1.776 123.081 121.300 0.008 0.000 2.251 175 W HA 0.492 5.157 4.660 0.008 0.000 0.329 175 W C -0.656 175.771 176.519 -0.152 0.000 1.234 175 W CA -0.319 56.925 57.345 -0.169 0.000 1.228 175 W CB 0.186 29.447 29.460 -0.331 0.000 1.135 175 W HN 0.110 nan 8.180 nan 0.000 0.576 176 I N 2.593 123.198 120.570 0.059 0.000 2.377 176 I HA 0.473 4.648 4.170 0.008 0.000 0.293 176 I C 0.777 177.007 176.117 0.187 0.000 0.987 176 I CA -0.765 60.592 61.300 0.094 0.000 1.185 176 I CB 1.202 39.250 38.000 0.080 0.000 1.341 176 I HN 0.502 nan 8.210 nan 0.000 0.455 177 G N 6.993 115.880 108.800 0.145 0.000 2.335 177 G HA2 0.628 4.593 3.960 0.008 0.000 0.316 177 G HA3 0.628 4.593 3.960 0.008 0.000 0.316 177 G C -0.735 174.273 174.900 0.181 0.000 1.129 177 G CA -0.480 44.705 45.100 0.142 0.000 0.899 177 G HN 0.450 nan 8.290 nan 0.000 0.448 178 L N 2.512 123.850 121.223 0.192 0.000 2.277 178 L HA 0.320 4.665 4.340 0.008 0.000 0.284 178 L C 0.601 177.548 176.870 0.128 0.000 1.028 178 L CA -0.617 54.309 54.840 0.143 0.000 0.835 178 L CB 1.683 43.783 42.059 0.067 0.000 1.215 178 L HN 0.505 nan 8.230 nan 0.000 0.425 179 T N 2.130 116.777 114.554 0.154 0.000 2.743 179 T HA 0.261 4.616 4.350 0.008 0.000 0.293 179 T C 1.068 175.820 174.700 0.087 0.000 0.945 179 T CA -0.571 61.620 62.100 0.151 0.000 1.030 179 T CB 1.131 70.161 68.868 0.270 0.000 0.912 179 T HN 0.311 nan 8.240 nan 0.000 0.483 180 V N 4.973 124.922 119.914 0.058 0.000 2.788 180 V HA 0.037 4.162 4.120 0.008 0.000 0.251 180 V C 1.231 177.335 176.094 0.018 0.000 1.068 180 V CA 1.138 63.457 62.300 0.031 0.000 1.090 180 V CB -1.756 30.083 31.823 0.026 0.000 0.710 180 V HN 1.144 nan 8.190 nan 0.000 0.467 190 A N 0.676 123.479 122.820 -0.028 0.000 2.275 190 A HA 0.515 4.840 4.320 0.008 0.000 0.212 190 A C 1.335 178.885 177.584 -0.057 0.000 1.201 190 A CA 1.254 53.272 52.037 -0.032 0.000 0.843 190 A CB 0.021 19.008 19.000 -0.023 0.000 0.873 190 A HN 0.285 nan 8.150 nan 0.000 0.492 191 A N -0.513 122.259 122.820 -0.080 0.000 2.268 191 A HA 0.244 4.569 4.320 0.008 0.000 0.221 191 A C 1.633 179.120 177.584 -0.162 0.000 1.287 191 A CA 0.248 52.210 52.037 -0.125 0.000 0.902 191 A CB -0.502 18.402 19.000 -0.159 0.000 0.877 191 A HN 0.309 nan 8.150 nan 0.000 0.487 192 R N -0.381 120.046 120.500 -0.122 0.000 2.246 192 R HA 0.111 4.457 4.340 0.008 0.000 0.199 192 R C 1.411 177.612 176.300 -0.165 0.000 0.984 192 R CA 0.704 56.722 56.100 -0.136 0.000 1.015 192 R CB -0.481 29.766 30.300 -0.089 0.000 0.930 192 R HN 0.617 nan 8.270 nan 0.000 0.475 193 I N -0.918 119.575 120.570 -0.128 0.000 2.208 193 I HA -0.235 3.940 4.170 0.008 0.000 0.245 193 I C 2.118 178.151 176.117 -0.140 0.000 1.097 193 I CA 1.053 62.280 61.300 -0.121 0.000 1.363 193 I CB -1.172 36.782 38.000 -0.076 0.000 1.051 193 I HN -0.082 nan 8.210 nan 0.000 0.413 194 V N 1.368 121.204 119.914 -0.130 0.000 2.688 194 V HA -0.179 3.946 4.120 0.008 0.000 0.256 194 V C 2.365 178.386 176.094 -0.122 0.000 1.084 194 V CA 1.725 63.961 62.300 -0.107 0.000 1.103 194 V CB -0.790 30.967 31.823 -0.110 0.000 0.688 194 V HN 0.526 nan 8.190 nan 0.000 0.480 195 A N 0.591 123.291 122.820 -0.200 0.000 2.250 195 A HA 0.024 4.349 4.320 0.008 0.000 0.208 195 A C 1.488 178.721 177.584 -0.584 0.000 1.254 195 A CA 0.834 52.692 52.037 -0.299 0.000 0.858 195 A CB -0.560 18.258 19.000 -0.304 0.000 0.820 195 A HN 0.884 nan 8.150 nan 0.000 0.484 196 E N -0.541 119.436 120.200 -0.373 0.000 2.437 196 E HA -0.026 4.330 4.350 0.008 0.000 0.189 196 E C 1.084 177.584 176.600 -0.166 0.000 1.054 196 E CA 0.492 56.700 56.400 -0.319 0.000 0.874 196 E CB -0.882 28.721 29.700 -0.163 0.000 1.011 196 E HN 0.770 nan 8.360 nan 0.000 0.474 197 H N -0.193 118.875 119.070 -0.004 0.000 2.444 197 H HA -0.077 4.484 4.556 0.008 0.000 0.294 197 H C 0.884 176.257 175.328 0.075 0.000 1.125 197 H CA 1.393 57.464 56.048 0.038 0.000 1.230 197 H CB -0.788 29.005 29.762 0.052 0.000 1.361 197 H HN 0.237 nan 8.280 nan 0.000 0.508 201 R N 1.213 121.327 120.500 -0.643 0.000 4.017 201 R HA 0.396 4.741 4.340 0.008 0.000 0.272 201 R C -0.794 175.187 176.300 -0.531 0.000 1.516 201 R CA -0.167 55.531 56.100 -0.670 0.000 1.519 201 R CB -0.865 28.923 30.300 -0.853 0.000 1.422 201 R HN -0.074 nan 8.270 nan 0.000 0.719 205 N N 0.282 119.067 118.700 0.140 0.000 2.397 205 N HA 0.248 4.993 4.740 0.008 0.000 0.291 205 N C 0.201 175.761 175.510 0.082 0.000 1.065 205 N CA -0.046 53.082 53.050 0.130 0.000 0.884 205 N CB 2.133 40.722 38.487 0.171 0.000 1.551 205 N HN 0.449 nan 8.380 nan 0.000 0.487 206 S N 0.976 116.704 115.700 0.046 0.000 2.425 206 S HA -0.078 4.397 4.470 0.008 0.000 0.225 206 S C 0.537 175.126 174.600 -0.018 0.000 1.024 206 S CA 1.110 59.320 58.200 0.016 0.000 0.951 206 S CB -0.400 62.802 63.200 0.003 0.000 0.796 206 S HN 0.810 nan 8.310 nan 0.000 0.498 207 D N 1.021 121.390 120.400 -0.052 0.000 2.981 207 D HA -0.159 4.486 4.640 0.008 0.000 0.223 207 D C 0.104 176.344 176.300 -0.099 0.000 1.151 207 D CA 0.757 54.655 54.000 -0.170 0.000 0.827 207 D CB -1.681 38.991 40.800 -0.214 0.000 1.101 207 D HN 0.797 nan 8.370 nan 0.000 0.426 208 A N 0.138 122.926 122.820 -0.053 0.000 2.512 208 A HA 0.484 4.810 4.320 0.008 0.000 0.278 208 A C 1.404 179.002 177.584 0.024 0.000 1.128 208 A CA 0.986 53.012 52.037 -0.018 0.000 0.818 208 A CB -0.211 18.771 19.000 -0.029 0.000 1.044 208 A HN 0.508 nan 8.150 nan 0.000 0.526 209 G N 0.738 109.591 108.800 0.088 0.000 2.882 209 G HA2 0.380 4.345 3.960 0.008 0.000 0.164 209 G HA3 0.380 4.345 3.960 0.008 0.000 0.164 209 G C 0.489 175.440 174.900 0.086 0.000 1.429 209 G CA -0.085 45.137 45.100 0.203 0.000 1.059 209 G HN 0.580 nan 8.290 nan 0.000 0.581 210 Y N 0.261 120.609 120.300 0.081 0.000 2.373 210 Y HA 0.179 4.734 4.550 0.008 0.000 0.293 210 Y C 2.195 178.109 175.900 0.023 0.000 1.129 210 Y CA 0.702 58.827 58.100 0.041 0.000 1.226 210 Y CB -0.000 38.468 38.460 0.014 0.000 1.000 210 Y HN 0.039 nan 8.280 nan 0.000 0.549 219 A N 0.797 123.611 122.820 -0.009 0.000 3.197 219 A HA 0.570 4.895 4.320 0.008 0.000 0.263 219 A C 0.337 177.910 177.584 -0.017 0.000 1.524 219 A CA 0.614 52.643 52.037 -0.015 0.000 1.176 219 A CB -0.459 18.528 19.000 -0.021 0.000 1.096 219 A HN 0.509 nan 8.150 nan 0.000 0.655 220 E N 0.044 120.238 120.200 -0.011 0.000 3.428 220 E HA 0.465 4.820 4.350 0.008 0.000 0.286 220 E C 0.184 176.785 176.600 0.002 0.000 1.204 220 E CA 0.421 56.815 56.400 -0.010 0.000 1.015 220 E CB 0.370 30.060 29.700 -0.017 0.000 1.370 220 E HN 0.412 nan 8.360 nan 0.000 0.391 221 A N 0.825 123.652 122.820 0.011 0.000 2.192 221 A HA 0.407 4.732 4.320 0.008 0.000 0.208 221 A C 1.736 179.344 177.584 0.041 0.000 1.220 221 A CA 0.719 52.769 52.037 0.020 0.000 0.900 221 A CB 0.365 19.375 19.000 0.016 0.000 0.937 221 A HN 0.366 nan 8.150 nan 0.000 0.487 222 A N 0.205 123.056 122.820 0.052 0.000 2.250 222 A HA 0.343 4.668 4.320 0.008 0.000 0.208 222 A C 1.357 179.019 177.584 0.130 0.000 1.254 222 A CA 1.520 53.610 52.037 0.089 0.000 0.858 222 A CB -0.776 18.277 19.000 0.089 0.000 0.820 222 A HN 1.168 nan 8.150 nan 0.000 0.484 223 V N -5.929 114.048 119.914 0.105 0.000 3.119 223 V HA 0.140 4.265 4.120 0.008 0.000 0.245 223 V C 1.612 177.762 176.094 0.094 0.000 1.598 223 V CA 0.532 62.918 62.300 0.145 0.000 1.116 223 V CB -0.539 31.322 31.823 0.063 0.000 0.981 223 V HN 0.206 nan 8.190 nan 0.000 0.430 224 K N 0.783 121.213 120.400 0.051 0.000 1.991 224 K HA 0.028 4.353 4.320 0.008 0.000 0.212 224 K C 1.999 178.620 176.600 0.036 0.000 1.049 224 K CA 2.179 58.485 56.287 0.033 0.000 0.932 224 K CB -0.154 32.355 32.500 0.016 0.000 0.717 224 K HN 0.340 nan 8.250 nan 0.000 0.441 225 I N 0.875 121.464 120.570 0.033 0.000 3.030 225 I HA -0.091 4.084 4.170 0.008 0.000 0.270 225 I C 1.996 178.132 176.117 0.032 0.000 1.211 225 I CA 0.907 62.219 61.300 0.019 0.000 1.479 225 I CB -0.480 37.520 38.000 -0.000 0.000 1.105 225 I HN 0.158 nan 8.210 nan 0.000 0.447 226 E N 1.373 121.612 120.200 0.066 0.000 2.401 226 E HA -0.230 4.125 4.350 0.008 0.000 0.199 226 E C 1.946 178.595 176.600 0.082 0.000 1.023 226 E CA 1.087 57.536 56.400 0.082 0.000 0.859 226 E CB 0.037 29.826 29.700 0.147 0.000 0.780 226 E HN 0.370 nan 8.360 nan 0.000 0.523 227 E N -0.934 119.321 120.200 0.092 0.000 2.399 227 E HA 0.114 4.469 4.350 0.008 0.000 0.205 227 E C 1.752 178.379 176.600 0.044 0.000 0.906 227 E CA 0.690 57.144 56.400 0.089 0.000 0.998 227 E CB -0.038 29.739 29.700 0.128 0.000 1.002 227 E HN 0.203 nan 8.360 nan 0.000 0.501 228 A N 1.442 124.279 122.820 0.029 0.000 2.042 228 A HA -0.136 4.189 4.320 0.008 0.000 0.222 228 A C 1.620 179.204 177.584 0.000 0.000 1.167 228 A CA 1.195 53.238 52.037 0.009 0.000 0.649 228 A CB -0.869 18.129 19.000 -0.004 0.000 0.809 228 A HN 0.155 nan 8.150 nan 0.000 0.457 229 V N 1.504 121.417 119.914 -0.002 0.000 2.450 229 V HA 0.276 4.401 4.120 0.008 0.000 0.264 229 V C 1.447 177.540 176.094 -0.002 0.000 0.996 229 V CA 0.448 62.742 62.300 -0.010 0.000 1.138 229 V CB -0.134 31.680 31.823 -0.014 0.000 1.051 229 V HN 0.430 nan 8.190 nan 0.000 0.470 230 G N 6.075 114.874 108.800 -0.003 0.000 2.498 230 G HA2 -0.263 3.703 3.960 0.008 0.000 0.219 230 G HA3 -0.263 3.703 3.960 0.008 0.000 0.219 230 G C 1.361 176.262 174.900 0.002 0.000 1.119 230 G CA 0.579 45.681 45.100 0.002 0.000 0.766 230 G HN 0.772 nan 8.290 nan 0.000 0.552 231 R N 1.661 122.161 120.500 -0.002 0.000 2.303 231 R HA -0.024 4.321 4.340 0.008 0.000 0.225 231 R C 1.378 177.679 176.300 0.001 0.000 1.114 231 R CA 1.008 57.108 56.100 -0.000 0.000 1.007 231 R CB -0.686 29.613 30.300 -0.002 0.000 0.861 231 R HN 0.713 nan 8.270 nan 0.000 0.471 232 E N -0.675 119.526 120.200 0.001 0.000 4.205 232 E HA -0.401 3.954 4.350 0.008 0.000 0.218 232 E C -0.152 176.444 176.600 -0.005 0.000 1.537 232 E CA 0.975 57.375 56.400 0.000 0.000 2.546 232 E CB -0.798 28.906 29.700 0.006 0.000 2.138 232 E HN 0.372 nan 8.360 nan 0.000 0.423 236 K N 1.858 122.230 120.400 -0.047 0.000 2.520 236 K HA -0.060 4.265 4.320 0.008 0.000 0.197 236 K C 1.079 177.669 176.600 -0.017 0.000 1.044 236 K CA 1.642 57.893 56.287 -0.060 0.000 0.938 236 K CB -0.027 32.443 32.500 -0.050 0.000 0.767 236 K HN 0.311 nan 8.250 nan 0.000 0.481 237 V N -3.593 116.329 119.914 0.014 0.000 3.099 237 V HA 0.442 4.567 4.120 0.008 0.000 0.356 237 V C 0.658 176.807 176.094 0.092 0.000 1.364 237 V CA 0.376 62.707 62.300 0.051 0.000 1.229 237 V CB 0.392 32.246 31.823 0.052 0.000 1.227 237 V HN 0.186 nan 8.190 nan 0.000 0.493 238 A N 0.289 123.154 122.820 0.076 0.000 2.377 238 A HA 0.366 4.692 4.320 0.008 0.000 0.209 238 A C 2.084 179.732 177.584 0.107 0.000 1.359 238 A CA 0.497 52.603 52.037 0.115 0.000 1.026 238 A CB 0.202 19.255 19.000 0.088 0.000 1.224 238 A HN 0.364 nan 8.150 nan 0.000 0.528 239 R N 0.585 121.121 120.500 0.060 0.000 2.102 239 R HA 0.170 4.515 4.340 0.008 0.000 0.208 239 R C -0.056 176.310 176.300 0.109 0.000 1.131 239 R CA 1.101 57.249 56.100 0.079 0.000 1.054 239 R CB 0.119 30.383 30.300 -0.060 0.000 0.954 239 R HN 0.386 nan 8.270 nan 0.000 0.465 240 E N 0.740 120.956 120.200 0.027 0.000 2.651 240 E HA 0.063 4.418 4.350 0.008 0.000 0.213 240 E C -0.314 176.252 176.600 -0.056 0.000 1.028 240 E CA -0.202 56.191 56.400 -0.011 0.000 1.183 240 E CB 0.502 30.203 29.700 0.001 0.000 1.188 240 E HN 0.254 nan 8.360 nan 0.000 0.444 241 N N 0.301 118.987 118.700 -0.024 0.000 2.250 241 N HA 0.051 4.796 4.740 0.008 0.000 0.190 241 N C 1.314 176.805 175.510 -0.032 0.000 1.116 241 N CA 0.407 53.485 53.050 0.048 0.000 0.881 241 N CB 0.435 39.020 38.487 0.162 0.000 1.006 241 N HN 0.153 nan 8.380 nan 0.000 0.491 242 A N 0.177 122.869 122.820 -0.214 0.000 2.208 242 A HA 0.117 4.442 4.320 0.008 0.000 0.209 242 A C 1.875 179.082 177.584 -0.628 0.000 1.161 242 A CA 0.222 52.037 52.037 -0.370 0.000 0.782 242 A CB -0.162 18.616 19.000 -0.369 0.000 0.816 242 A HN 0.237 nan 8.150 nan 0.000 0.477 243 R N -0.145 120.011 120.500 -0.574 0.000 2.127 243 R HA -0.027 4.318 4.340 0.008 0.000 0.217 243 R C 2.035 178.165 176.300 -0.284 0.000 1.074 243 R CA 1.291 57.107 56.100 -0.473 0.000 0.991 243 R CB -0.205 29.912 30.300 -0.304 0.000 0.895 243 R HN 0.568 nan 8.270 nan 0.000 0.450 244 K N 0.919 121.210 120.400 -0.181 0.000 2.025 244 K HA -0.141 4.184 4.320 0.008 0.000 0.207 244 K C 1.886 178.387 176.600 -0.165 0.000 1.049 244 K CA 1.144 57.381 56.287 -0.084 0.000 0.933 244 K CB -0.263 32.295 32.500 0.096 0.000 0.714 244 K HN 0.023 nan 8.250 nan 0.000 0.438 245 F N 0.789 120.429 119.950 -0.518 0.000 2.171 245 F HA -0.067 4.465 4.527 0.008 0.000 0.300 245 F C 1.338 176.880 175.800 -0.431 0.000 1.090 245 F CA 1.000 58.570 58.000 -0.718 0.000 1.293 245 F CB -0.111 38.154 39.000 -1.224 0.000 1.013 245 F HN 0.048 nan 8.300 nan 0.000 0.486 246 L N 0.986 121.802 121.223 -0.678 0.000 2.592 246 L HA 0.239 4.584 4.340 0.008 0.000 0.227 246 L C 0.219 176.825 176.870 -0.441 0.000 1.127 246 L CA 0.380 54.827 54.840 -0.654 0.000 0.884 246 L CB -1.075 40.719 42.059 -0.443 0.000 1.065 246 L HN 0.090 nan 8.230 nan 0.000 0.457 247 R N -1.187 119.102 120.500 -0.353 0.000 2.728 247 R HA -0.132 4.214 4.340 0.008 0.000 0.283 247 R C -0.662 175.517 176.300 -0.202 0.000 0.956 247 R CA 0.853 56.814 56.100 -0.231 0.000 0.785 247 R CB -1.094 29.083 30.300 -0.204 0.000 2.035 247 R HN 0.102 nan 8.270 nan 0.000 0.510 248 V N 0.000 119.807 119.914 -0.178 0.000 2.409 248 V HA 0.000 4.125 4.120 0.008 0.000 0.244 248 V CA 0.000 62.223 62.300 -0.129 0.000 1.235 248 V CB 0.000 31.695 31.823 -0.213 0.000 1.184 248 V HN 0.000 nan 8.190 nan 0.000 0.556