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 3bem_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXAEFTHLVN ERRSASNFLS GHPITKEDLN EXFELVALAP SAFNLQHTKY DATA SEQUENCE VTVLDQDVKE KLKQAANGQY KVVSSSAVLL VLGDKQAYQQ AADIYEGLKV DATA SEQUENCE LGILNKQEYD HXVQDTVSFY ENRGEQFKRD EAIRNASLSA XXFXLSAAAA DATA SEQUENCE GWDTCPXIGF DAEAVKRILN IDDQFEVVXX ITIGKEKTES RRPRGYRKPV DATA SEQUENCE NEFVEY 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.383 175.328 0.092 0.000 0.993 0 H CA 0.000 56.075 56.048 0.045 0.000 1.023 0 H CB 0.000 29.770 29.762 0.013 0.000 1.292 3 E N -0.449 119.846 120.200 0.159 0.000 2.072 3 E HA -0.107 4.247 4.350 0.006 0.000 0.191 3 E C 1.627 178.373 176.600 0.242 0.000 0.985 3 E CA 1.517 58.023 56.400 0.178 0.000 0.801 3 E CB -0.244 29.569 29.700 0.188 0.000 0.750 3 E HN 0.583 nan 8.360 nan 0.000 0.452 4 F N 1.747 121.758 119.950 0.101 0.000 2.186 4 F HA -0.154 4.376 4.527 0.006 0.000 0.299 4 F C 2.364 178.203 175.800 0.066 0.000 1.090 4 F CA 1.483 59.524 58.000 0.069 0.000 1.307 4 F CB -0.461 38.568 39.000 0.047 0.000 1.019 4 F HN -0.076 nan 8.300 nan 0.000 0.489 5 T N -1.191 113.398 114.554 0.058 0.000 2.684 5 T HA -0.298 4.056 4.350 0.006 0.000 0.267 5 T C 1.719 176.377 174.700 -0.070 0.000 1.036 5 T CA 1.991 64.066 62.100 -0.040 0.000 1.148 5 T CB -0.693 68.210 68.868 0.059 0.000 0.863 5 T HN 0.538 nan 8.240 nan 0.000 0.436 6 H N 0.756 119.788 119.070 -0.064 0.000 2.319 6 H HA -0.043 4.516 4.556 0.006 0.000 0.299 6 H C 2.133 177.398 175.328 -0.104 0.000 1.092 6 H CA 1.506 57.517 56.048 -0.061 0.000 1.302 6 H CB -0.552 29.197 29.762 -0.021 0.000 1.373 6 H HN 0.192 nan 8.280 nan 0.000 0.497 7 L N -0.041 121.092 121.223 -0.149 0.000 2.012 7 L HA -0.147 4.196 4.340 0.006 0.000 0.210 7 L C 2.394 179.070 176.870 -0.324 0.000 1.073 7 L CA 1.576 56.288 54.840 -0.213 0.000 0.748 7 L CB -0.735 41.261 42.059 -0.106 0.000 0.891 7 L HN 0.300 nan 8.230 nan 0.000 0.431 8 V N -0.034 119.610 119.914 -0.450 0.000 2.295 8 V HA -0.290 3.833 4.120 0.006 0.000 0.246 8 V C 2.381 178.322 176.094 -0.255 0.000 1.049 8 V CA 1.951 64.013 62.300 -0.398 0.000 1.024 8 V CB -0.990 30.516 31.823 -0.528 0.000 0.648 8 V HN 0.611 nan 8.190 nan 0.000 0.447 9 N N 0.226 118.782 118.700 -0.241 0.000 2.223 9 N HA -0.176 4.567 4.740 0.006 0.000 0.185 9 N C 1.709 177.102 175.510 -0.195 0.000 1.016 9 N CA 1.262 54.202 53.050 -0.183 0.000 0.863 9 N CB -0.041 38.358 38.487 -0.146 0.000 0.983 9 N HN 0.433 nan 8.380 nan 0.000 0.429 10 E N -0.156 119.878 120.200 -0.277 0.000 2.478 10 E HA -0.020 4.333 4.350 0.006 0.000 0.194 10 E C 0.190 176.693 176.600 -0.161 0.000 1.045 10 E CA -0.025 56.231 56.400 -0.240 0.000 0.868 10 E CB 0.058 29.545 29.700 -0.354 0.000 0.885 10 E HN 0.334 nan 8.360 nan 0.000 0.505 11 R N 2.090 122.498 120.500 -0.152 0.000 2.316 11 R HA 0.069 4.412 4.340 0.006 0.000 0.314 11 R C -0.481 175.775 176.300 -0.073 0.000 1.069 11 R CA 0.071 56.112 56.100 -0.098 0.000 0.959 11 R CB 0.353 30.596 30.300 -0.094 0.000 0.987 11 R HN -0.218 nan 8.270 nan 0.000 0.446 12 R N 2.326 122.796 120.500 -0.049 0.000 2.621 12 R HA 0.217 4.561 4.340 0.006 0.000 0.292 12 R C -0.737 175.551 176.300 -0.020 0.000 0.969 12 R CA -0.816 55.260 56.100 -0.040 0.000 0.887 12 R CB 2.249 32.520 30.300 -0.048 0.000 1.180 12 R HN 0.592 nan 8.270 nan 0.000 0.450 13 S N 1.636 117.328 115.700 -0.013 0.000 2.515 13 S HA 0.176 4.650 4.470 0.006 0.000 0.285 13 S C 0.341 174.919 174.600 -0.036 0.000 1.265 13 S CA -0.290 57.912 58.200 0.003 0.000 1.079 13 S CB 0.557 63.764 63.200 0.012 0.000 0.877 13 S HN 0.606 nan 8.310 nan 0.000 0.493 14 A N 3.178 125.961 122.820 -0.062 0.000 2.440 14 A HA 0.370 4.694 4.320 0.006 0.000 0.251 14 A C 1.301 178.722 177.584 -0.271 0.000 1.089 14 A CA -0.204 51.696 52.037 -0.229 0.000 0.779 14 A CB 0.172 18.879 19.000 -0.488 0.000 1.022 14 A HN 0.918 nan 8.150 nan 0.000 0.492 15 S N 1.304 116.853 115.700 -0.252 0.000 2.483 15 S HA 0.089 4.563 4.470 0.006 0.000 0.221 15 S C 0.393 174.854 174.600 -0.230 0.000 1.030 15 S CA 0.394 58.488 58.200 -0.177 0.000 0.925 15 S CB -0.457 62.686 63.200 -0.095 0.000 0.795 15 S HN 1.048 nan 8.310 nan 0.000 0.511 16 N N -0.792 117.683 118.700 -0.375 0.000 2.610 16 N HA 0.636 5.379 4.740 0.006 0.000 0.264 16 N C -1.800 173.389 175.510 -0.535 0.000 1.348 16 N CA -0.957 51.915 53.050 -0.296 0.000 0.819 16 N CB 0.677 39.123 38.487 -0.068 0.000 1.521 16 N HN 0.039 nan 8.380 nan 0.000 0.497 17 F N -0.141 119.851 119.950 0.070 0.000 2.565 17 F HA 0.509 5.039 4.527 0.006 0.000 0.313 17 F C -0.343 175.512 175.800 0.091 0.000 1.091 17 F CA -0.882 57.156 58.000 0.063 0.000 0.915 17 F CB 1.653 40.683 39.000 0.050 0.000 1.208 17 F HN 0.293 nan 8.300 nan 0.000 0.453 18 L N 2.281 123.684 121.223 0.301 0.000 2.397 18 L HA 0.368 4.712 4.340 0.006 0.000 0.271 18 L C 0.588 177.643 176.870 0.309 0.000 1.148 18 L CA -0.487 54.514 54.840 0.268 0.000 0.825 18 L CB 0.981 43.195 42.059 0.259 0.000 1.117 18 L HN 0.780 nan 8.230 nan 0.000 0.456 19 S N 0.824 116.657 115.700 0.222 0.000 2.593 19 S HA 0.486 4.960 4.470 0.006 0.000 0.269 19 S C 0.950 175.587 174.600 0.062 0.000 1.334 19 S CA -0.058 58.229 58.200 0.145 0.000 1.015 19 S CB 1.332 64.593 63.200 0.101 0.000 0.912 19 S HN 1.096 nan 8.310 nan 0.000 0.541 20 G N 0.804 109.581 108.800 -0.039 0.000 2.132 20 G HA2 -0.189 3.774 3.960 0.006 0.000 0.228 20 G HA3 -0.189 3.774 3.960 0.006 0.000 0.228 20 G C -0.260 174.332 174.900 -0.512 0.000 1.000 20 G CA 0.340 45.297 45.100 -0.237 0.000 0.693 20 G HN 1.045 nan 8.290 nan 0.000 0.515 21 H N 0.605 119.721 119.070 0.076 0.000 2.386 21 H HA 0.368 4.928 4.556 0.006 0.000 0.232 21 H C -2.234 173.220 175.328 0.211 0.000 1.416 21 H CA -1.209 54.905 56.048 0.111 0.000 1.285 21 H CB 1.052 30.858 29.762 0.073 0.000 1.625 21 H HN 0.274 nan 8.280 nan 0.000 0.521 22 P HA 0.008 nan 4.420 nan 0.000 0.269 22 P C 0.032 177.485 177.300 0.254 0.000 1.209 22 P CA 0.046 63.242 63.100 0.160 0.000 0.776 22 P CB 1.717 33.464 31.700 0.078 0.000 0.876 23 I N 1.781 122.403 120.570 0.087 0.000 2.493 23 I HA 0.364 4.538 4.170 0.006 0.000 0.298 23 I C 0.317 176.392 176.117 -0.071 0.000 0.998 23 I CA -0.380 60.871 61.300 -0.081 0.000 1.137 23 I CB 1.938 39.604 38.000 -0.557 0.000 1.310 23 I HN 0.413 nan 8.210 nan 0.000 0.445 24 T N 2.170 116.693 114.554 -0.052 0.000 2.952 24 T HA 0.413 4.766 4.350 0.006 0.000 0.286 24 T C 0.848 175.518 174.700 -0.051 0.000 1.024 24 T CA -0.739 61.344 62.100 -0.029 0.000 1.029 24 T CB 1.739 70.615 68.868 0.013 0.000 1.094 24 T HN 0.642 nan 8.240 nan 0.000 0.515 25 K N 0.364 120.751 120.400 -0.022 0.000 2.113 25 K HA -0.163 4.160 4.320 0.006 0.000 0.208 25 K C 2.213 178.817 176.600 0.005 0.000 1.047 25 K CA 1.762 58.048 56.287 -0.002 0.000 0.928 25 K CB -0.102 32.401 32.500 0.006 0.000 0.716 25 K HN 0.693 nan 8.250 nan 0.000 0.446 26 E N 0.746 120.948 120.200 0.005 0.000 2.051 26 E HA -0.195 4.158 4.350 0.006 0.000 0.192 26 E C 1.672 178.272 176.600 -0.000 0.000 0.991 26 E CA 1.253 57.660 56.400 0.012 0.000 0.799 26 E CB 0.018 29.730 29.700 0.021 0.000 0.748 26 E HN 0.291 nan 8.360 nan 0.000 0.449 27 D N 0.628 121.019 120.400 -0.015 0.000 2.092 27 D HA -0.174 4.469 4.640 0.006 0.000 0.193 27 D C 2.172 178.383 176.300 -0.148 0.000 0.994 27 D CA 0.977 54.949 54.000 -0.048 0.000 0.828 27 D CB -0.321 40.431 40.800 -0.080 0.000 0.963 27 D HN 0.166 nan 8.370 nan 0.000 0.450 28 L N 0.885 122.002 121.223 -0.178 0.000 2.056 28 L HA -0.141 4.203 4.340 0.006 0.000 0.207 28 L C 2.115 178.911 176.870 -0.122 0.000 1.078 28 L CA 0.766 55.461 54.840 -0.243 0.000 0.749 28 L CB -0.369 41.618 42.059 -0.120 0.000 0.901 28 L HN -0.052 nan 8.230 nan 0.000 0.433 29 N N -0.058 118.677 118.700 0.058 0.000 2.149 29 N HA -0.163 4.580 4.740 0.006 0.000 0.188 29 N C 0.952 176.497 175.510 0.059 0.000 1.019 29 N CA 0.610 53.743 53.050 0.139 0.000 0.857 29 N CB -0.200 38.341 38.487 0.090 0.000 0.997 29 N HN 0.444 nan 8.380 nan 0.000 0.426 33 E N 1.312 121.596 120.200 0.141 0.000 2.153 33 E HA -0.065 4.288 4.350 0.006 0.000 0.194 33 E C 2.189 178.829 176.600 0.067 0.000 0.988 33 E CA 1.227 57.679 56.400 0.087 0.000 0.811 33 E CB -0.109 29.623 29.700 0.054 0.000 0.746 33 E HN 0.397 nan 8.360 nan 0.000 0.466 34 L N 0.117 121.366 121.223 0.044 0.000 2.095 34 L HA -0.095 4.248 4.340 0.006 0.000 0.204 34 L C 2.530 179.441 176.870 0.069 0.000 1.080 34 L CA 0.490 55.350 54.840 0.032 0.000 0.759 34 L CB -0.505 41.548 42.059 -0.009 0.000 0.914 34 L HN -0.035 nan 8.230 nan 0.000 0.439 35 V N 0.731 120.711 119.914 0.109 0.000 2.380 35 V HA -0.331 3.793 4.120 0.006 0.000 0.251 35 V C 2.799 178.997 176.094 0.172 0.000 1.063 35 V CA 1.867 64.275 62.300 0.179 0.000 1.055 35 V CB -0.970 31.022 31.823 0.281 0.000 0.657 35 V HN 0.501 nan 8.190 nan 0.000 0.455 36 A N -0.543 122.366 122.820 0.147 0.000 2.070 36 A HA -0.094 4.230 4.320 0.006 0.000 0.220 36 A C 2.004 179.647 177.584 0.099 0.000 1.159 36 A CA 1.463 53.571 52.037 0.120 0.000 0.656 36 A CB -0.442 18.614 19.000 0.094 0.000 0.800 36 A HN 0.570 nan 8.150 nan 0.000 0.453 37 L N -0.590 120.683 121.223 0.084 0.000 2.611 37 L HA 0.244 4.588 4.340 0.006 0.000 0.229 37 L C 1.234 178.144 176.870 0.066 0.000 1.137 37 L CA -0.226 54.652 54.840 0.064 0.000 0.901 37 L CB -0.388 41.696 42.059 0.042 0.000 1.098 37 L HN 0.361 nan 8.230 nan 0.000 0.456 38 A N 1.539 124.413 122.820 0.090 0.000 2.425 38 A HA 0.382 4.705 4.320 0.006 0.000 0.242 38 A C -1.951 175.685 177.584 0.086 0.000 1.077 38 A CA -0.764 51.327 52.037 0.089 0.000 0.781 38 A CB -0.449 18.625 19.000 0.124 0.000 1.020 38 A HN 0.012 nan 8.150 nan 0.000 0.494 39 P HA 0.360 nan 4.420 nan 0.000 0.277 39 P C -0.608 176.748 177.300 0.093 0.000 1.240 39 P CA -0.088 63.051 63.100 0.066 0.000 0.798 39 P CB 1.243 32.965 31.700 0.037 0.000 0.979 40 S N -0.205 115.567 115.700 0.119 0.000 2.556 40 S HA 0.664 5.137 4.470 0.006 0.000 0.271 40 S C -0.560 174.169 174.600 0.216 0.000 1.135 40 S CA -0.983 57.330 58.200 0.188 0.000 0.858 40 S CB 1.241 64.626 63.200 0.309 0.000 1.114 40 S HN 0.606 nan 8.310 nan 0.000 0.468 41 A N 1.572 124.563 122.820 0.285 0.000 2.548 41 A HA 0.522 4.845 4.320 0.006 0.000 0.247 41 A C 0.337 178.191 177.584 0.450 0.000 1.067 41 A CA -0.032 52.157 52.037 0.253 0.000 0.757 41 A CB -1.384 17.854 19.000 0.397 0.000 0.996 41 A HN 1.620 nan 8.150 nan 0.000 0.504 42 F N 0.354 120.418 119.950 0.191 0.000 3.069 42 F HA -0.274 4.256 4.527 0.005 0.000 0.285 42 F C 0.978 176.931 175.800 0.255 0.000 0.827 42 F CA 1.074 59.197 58.000 0.205 0.000 1.108 42 F CB -2.314 36.847 39.000 0.267 0.000 1.252 42 F HN 0.910 nan 8.300 nan 0.000 0.483 43 N N -0.119 118.759 118.700 0.296 0.000 2.696 43 N HA -0.245 4.498 4.740 0.006 0.000 0.249 43 N C 0.643 176.276 175.510 0.205 0.000 1.090 43 N CA 1.218 54.417 53.050 0.249 0.000 0.716 43 N CB -1.049 37.585 38.487 0.246 0.000 1.020 43 N HN 0.667 nan 8.380 nan 0.000 0.548 44 L N -0.241 121.074 121.223 0.154 0.000 2.395 44 L HA 0.027 4.371 4.340 0.006 0.000 0.218 44 L C 0.786 177.545 176.870 -0.184 0.000 1.130 44 L CA 0.646 55.406 54.840 -0.133 0.000 0.826 44 L CB -0.200 41.610 42.059 -0.415 0.000 0.941 44 L HN 0.370 nan 8.230 nan 0.000 0.451 45 Q N -0.537 119.282 119.800 0.031 0.000 2.457 45 Q HA -0.246 4.098 4.340 0.006 0.000 0.333 45 Q C 0.454 176.495 176.000 0.067 0.000 1.448 45 Q CA 0.231 56.096 55.803 0.103 0.000 0.891 45 Q CB -1.428 27.348 28.738 0.064 0.000 1.142 45 Q HN 0.527 nan 8.270 nan 0.000 0.375 46 H N -1.439 117.669 119.070 0.064 0.000 2.491 46 H HA 0.005 4.564 4.556 0.006 0.000 0.290 46 H C 0.689 176.049 175.328 0.054 0.000 1.050 46 H CA 1.497 57.576 56.048 0.052 0.000 1.309 46 H CB 0.349 30.148 29.762 0.062 0.000 1.392 46 H HN 0.256 nan 8.280 nan 0.000 0.554 47 T N 2.669 117.323 114.554 0.167 0.000 2.845 47 T HA 0.351 4.704 4.350 0.006 0.000 0.288 47 T C 0.198 174.887 174.700 -0.017 0.000 0.980 47 T CA -0.788 61.334 62.100 0.037 0.000 1.071 47 T CB 1.379 70.257 68.868 0.017 0.000 0.941 47 T HN 0.061 nan 8.240 nan 0.000 0.487 48 K N 2.170 122.478 120.400 -0.154 0.000 2.375 48 K HA 0.451 4.775 4.320 0.006 0.000 0.249 48 K C -1.484 174.881 176.600 -0.392 0.000 0.942 48 K CA -0.756 55.412 56.287 -0.198 0.000 0.806 48 K CB 2.016 34.363 32.500 -0.256 0.000 1.227 48 K HN 0.559 nan 8.250 nan 0.000 0.430 49 Y N -0.179 119.957 120.300 -0.273 0.000 2.364 49 Y HA 0.307 4.860 4.550 0.005 0.000 0.340 49 Y C 0.010 175.738 175.900 -0.285 0.000 0.975 49 Y CA -0.959 56.974 58.100 -0.280 0.000 1.089 49 Y CB 1.973 40.212 38.460 -0.368 0.000 1.192 49 Y HN 0.114 nan 8.280 nan 0.000 0.454 50 V N 3.620 123.462 119.914 -0.119 0.000 2.333 50 V HA 0.299 4.422 4.120 0.006 0.000 0.274 50 V C -0.235 175.810 176.094 -0.081 0.000 1.028 50 V CA -0.545 61.678 62.300 -0.128 0.000 0.851 50 V CB 1.011 32.737 31.823 -0.162 0.000 1.000 50 V HN 0.814 nan 8.190 nan 0.000 0.456 51 T N 5.059 119.574 114.554 -0.065 0.000 2.801 51 T HA 0.407 4.761 4.350 0.006 0.000 0.306 51 T C -0.132 174.532 174.700 -0.062 0.000 1.020 51 T CA -0.272 61.805 62.100 -0.038 0.000 0.948 51 T CB 1.102 69.987 68.868 0.027 0.000 0.962 51 T HN 0.318 nan 8.240 nan 0.000 0.465 52 V N 5.992 125.859 119.914 -0.078 0.000 2.333 52 V HA 0.281 4.404 4.120 0.006 0.000 0.274 52 V C 0.878 176.925 176.094 -0.079 0.000 1.028 52 V CA -0.326 61.927 62.300 -0.079 0.000 0.851 52 V CB 0.912 32.683 31.823 -0.087 0.000 1.000 52 V HN 0.865 nan 8.190 nan 0.000 0.456 53 L N 1.941 123.124 121.223 -0.067 0.000 2.515 53 L HA 0.272 4.616 4.340 0.006 0.000 0.223 53 L C 1.177 178.016 176.870 -0.052 0.000 1.079 53 L CA 0.229 55.031 54.840 -0.064 0.000 0.857 53 L CB 0.215 42.241 42.059 -0.054 0.000 1.050 53 L HN 0.626 nan 8.230 nan 0.000 0.476 54 D N 0.839 121.211 120.400 -0.047 0.000 2.371 54 D HA -0.074 4.570 4.640 0.006 0.000 0.256 54 D C 0.685 176.964 176.300 -0.036 0.000 1.193 54 D CA 0.111 54.089 54.000 -0.037 0.000 0.881 54 D CB 1.755 42.534 40.800 -0.035 0.000 1.143 54 D HN -0.009 nan 8.370 nan 0.000 0.473 55 Q N 2.871 122.654 119.800 -0.028 0.000 2.167 55 Q HA -0.132 4.212 4.340 0.006 0.000 0.202 55 Q C 0.998 176.986 176.000 -0.019 0.000 0.970 55 Q CA 1.475 57.263 55.803 -0.025 0.000 0.855 55 Q CB 0.155 28.884 28.738 -0.015 0.000 0.911 55 Q HN 0.537 nan 8.270 nan 0.000 0.438 56 D N -1.047 119.343 120.400 -0.016 0.000 2.144 56 D HA -0.118 4.526 4.640 0.006 0.000 0.199 56 D C 1.777 178.067 176.300 -0.017 0.000 0.984 56 D CA 1.241 55.234 54.000 -0.012 0.000 0.834 56 D CB 0.019 40.813 40.800 -0.010 0.000 0.955 56 D HN 0.166 nan 8.370 nan 0.000 0.465 57 V N 1.198 121.097 119.914 -0.026 0.000 2.427 57 V HA -0.205 3.919 4.120 0.006 0.000 0.248 57 V C 2.288 178.359 176.094 -0.038 0.000 1.051 57 V CA 1.380 63.660 62.300 -0.033 0.000 1.048 57 V CB -0.406 31.392 31.823 -0.042 0.000 0.666 57 V HN 0.131 nan 8.190 nan 0.000 0.456 58 K N -0.153 120.222 120.400 -0.042 0.000 2.103 58 K HA -0.182 4.141 4.320 0.006 0.000 0.207 58 K C 2.221 178.804 176.600 -0.028 0.000 1.048 58 K CA 1.391 57.650 56.287 -0.046 0.000 0.930 58 K CB -0.185 32.281 32.500 -0.056 0.000 0.716 58 K HN 0.407 nan 8.250 nan 0.000 0.444 59 E N 1.133 121.324 120.200 -0.015 0.000 2.077 59 E HA -0.166 4.188 4.350 0.006 0.000 0.193 59 E C 1.819 178.422 176.600 0.005 0.000 0.989 59 E CA 1.223 57.624 56.400 0.003 0.000 0.800 59 E CB 0.036 29.742 29.700 0.010 0.000 0.746 59 E HN 0.314 nan 8.360 nan 0.000 0.452 60 K N 0.469 120.867 120.400 -0.004 0.000 2.026 60 K HA -0.079 4.244 4.320 0.006 0.000 0.208 60 K C 2.396 178.993 176.600 -0.004 0.000 1.048 60 K CA 0.897 57.183 56.287 -0.003 0.000 0.929 60 K CB -0.210 32.285 32.500 -0.009 0.000 0.713 60 K HN 0.079 nan 8.250 nan 0.000 0.439 61 L N 1.179 122.390 121.223 -0.021 0.000 2.083 61 L HA -0.183 4.161 4.340 0.006 0.000 0.209 61 L C 2.601 179.468 176.870 -0.005 0.000 1.083 61 L CA 1.180 56.001 54.840 -0.032 0.000 0.752 61 L CB -0.366 41.651 42.059 -0.070 0.000 0.899 61 L HN 0.182 nan 8.230 nan 0.000 0.433 62 K N 0.295 120.697 120.400 0.004 0.000 2.063 62 K HA -0.283 4.040 4.320 0.006 0.000 0.208 62 K C 2.200 178.828 176.600 0.046 0.000 1.048 62 K CA 1.682 57.987 56.287 0.030 0.000 0.928 62 K CB -0.076 32.446 32.500 0.036 0.000 0.713 62 K HN 0.265 nan 8.250 nan 0.000 0.442 63 Q N -0.325 119.498 119.800 0.038 0.000 2.170 63 Q HA -0.120 4.223 4.340 0.006 0.000 0.203 63 Q C 1.440 177.470 176.000 0.051 0.000 0.976 63 Q CA 1.426 57.254 55.803 0.042 0.000 0.858 63 Q CB -0.090 28.668 28.738 0.032 0.000 0.907 63 Q HN 0.433 nan 8.270 nan 0.000 0.433 64 A N -0.504 122.349 122.820 0.055 0.000 2.251 64 A HA 0.365 4.688 4.320 0.006 0.000 0.209 64 A C 1.214 178.877 177.584 0.131 0.000 1.187 64 A CA 0.659 52.746 52.037 0.083 0.000 0.823 64 A CB 0.157 19.203 19.000 0.076 0.000 0.846 64 A HN 0.345 nan 8.150 nan 0.000 0.486 65 A N -0.517 122.371 122.820 0.113 0.000 2.812 65 A HA 0.503 4.827 4.320 0.006 0.000 0.294 65 A C 0.358 178.007 177.584 0.108 0.000 1.014 65 A CA -0.120 52.006 52.037 0.149 0.000 1.024 65 A CB -0.851 18.228 19.000 0.132 0.000 1.162 65 A HN 0.458 nan 8.150 nan 0.000 0.511 66 N N -0.526 118.226 118.700 0.086 0.000 2.714 66 N HA -0.236 4.507 4.740 0.006 0.000 0.250 66 N C 0.933 176.484 175.510 0.068 0.000 1.117 66 N CA 1.448 54.539 53.050 0.068 0.000 0.719 66 N CB -0.972 37.553 38.487 0.063 0.000 1.081 66 N HN 1.579 nan 8.380 nan 0.000 0.557 67 G N -0.683 108.160 108.800 0.072 0.000 2.168 67 G HA2 -0.399 3.564 3.960 0.006 0.000 0.263 67 G HA3 -0.399 3.564 3.960 0.006 0.000 0.263 67 G C -0.078 174.884 174.900 0.103 0.000 0.977 67 G CA 0.482 45.629 45.100 0.079 0.000 0.659 67 G HN 0.576 nan 8.290 nan 0.000 0.533 68 Q N -0.811 119.050 119.800 0.102 0.000 2.264 68 Q HA 0.156 4.499 4.340 0.006 0.000 0.296 68 Q C 1.104 177.194 176.000 0.151 0.000 1.103 68 Q CA -0.106 55.770 55.803 0.122 0.000 0.967 68 Q CB 0.260 29.062 28.738 0.107 0.000 1.090 68 Q HN 0.533 nan 8.270 nan 0.000 0.379 69 Y N 5.034 125.371 120.300 0.062 0.000 2.274 69 Y HA -0.270 4.283 4.550 0.006 0.000 0.290 69 Y C 1.876 177.841 175.900 0.108 0.000 1.145 69 Y CA 2.006 60.148 58.100 0.070 0.000 1.203 69 Y CB 0.132 38.627 38.460 0.058 0.000 0.984 69 Y HN 0.572 nan 8.280 nan 0.000 0.533 70 K N -0.942 119.493 120.400 0.059 0.000 2.280 70 K HA -0.102 4.222 4.320 0.006 0.000 0.202 70 K C 1.686 178.335 176.600 0.082 0.000 1.047 70 K CA 1.539 57.890 56.287 0.106 0.000 0.942 70 K CB -0.800 31.829 32.500 0.215 0.000 0.739 70 K HN 0.269 nan 8.250 nan 0.000 0.457 71 V N 2.178 122.103 119.914 0.020 0.000 2.343 71 V HA -0.234 3.890 4.120 0.006 0.000 0.247 71 V C 2.515 178.558 176.094 -0.085 0.000 1.051 71 V CA 1.853 64.142 62.300 -0.018 0.000 1.036 71 V CB -0.230 31.590 31.823 -0.005 0.000 0.654 71 V HN 0.475 nan 8.190 nan 0.000 0.451 72 V N -1.247 118.579 119.914 -0.146 0.000 2.878 72 V HA 0.010 4.134 4.120 0.006 0.000 0.250 72 V C 2.274 178.224 176.094 -0.240 0.000 1.075 72 V CA 1.422 63.622 62.300 -0.167 0.000 1.096 72 V CB -0.310 31.449 31.823 -0.107 0.000 0.724 72 V HN 0.588 nan 8.190 nan 0.000 0.467 73 S N 1.820 117.280 115.700 -0.401 0.000 2.496 73 S HA 0.032 4.506 4.470 0.006 0.000 0.224 73 S C 1.336 175.898 174.600 -0.064 0.000 0.996 73 S CA 0.430 58.471 58.200 -0.265 0.000 0.927 73 S CB -0.868 62.100 63.200 -0.386 0.000 0.774 73 S HN 0.998 nan 8.310 nan 0.000 0.524 74 S N 1.563 117.176 115.700 -0.146 0.000 2.566 74 S HA 0.187 4.661 4.470 0.006 0.000 0.280 74 S C 1.023 175.453 174.600 -0.283 0.000 1.343 74 S CA -0.082 57.830 58.200 -0.480 0.000 1.036 74 S CB 0.701 63.611 63.200 -0.483 0.000 0.866 74 S HN 0.295 nan 8.310 nan 0.000 0.526 75 S N 1.953 117.476 115.700 -0.295 0.000 2.402 75 S HA 0.302 4.775 4.470 0.006 0.000 0.229 75 S C 0.828 175.322 174.600 -0.176 0.000 1.021 75 S CA 0.752 58.869 58.200 -0.138 0.000 0.974 75 S CB -0.514 62.672 63.200 -0.024 0.000 0.800 75 S HN 1.242 nan 8.310 nan 0.000 0.484 76 A N 0.257 122.936 122.820 -0.235 0.000 2.604 76 A HA 0.650 4.973 4.320 0.006 0.000 0.295 76 A C -1.457 176.016 177.584 -0.185 0.000 1.067 76 A CA -0.626 51.301 52.037 -0.184 0.000 0.683 76 A CB 1.243 20.137 19.000 -0.176 0.000 1.281 76 A HN 0.040 nan 8.150 nan 0.000 0.407 77 V N 1.647 121.477 119.914 -0.141 0.000 2.409 77 V HA 0.528 4.652 4.120 0.006 0.000 0.291 77 V C -0.903 175.120 176.094 -0.119 0.000 1.020 77 V CA -0.381 61.844 62.300 -0.126 0.000 0.848 77 V CB 1.037 32.790 31.823 -0.118 0.000 0.990 77 V HN 0.678 nan 8.190 nan 0.000 0.430 78 L N 5.682 126.835 121.223 -0.117 0.000 2.317 78 L HA 0.513 4.856 4.340 0.006 0.000 0.281 78 L C -0.373 176.421 176.870 -0.127 0.000 1.024 78 L CA -0.242 54.537 54.840 -0.103 0.000 0.810 78 L CB 1.462 43.442 42.059 -0.130 0.000 1.240 78 L HN 0.334 nan 8.230 nan 0.000 0.427 79 L N 4.323 125.460 121.223 -0.142 0.000 2.272 79 L HA 0.453 4.796 4.340 0.006 0.000 0.289 79 L C -0.360 176.380 176.870 -0.216 0.000 1.032 79 L CA -0.436 54.287 54.840 -0.195 0.000 0.810 79 L CB 1.625 43.554 42.059 -0.217 0.000 1.205 79 L HN 0.243 nan 8.230 nan 0.000 0.422 80 V N 5.719 125.494 119.914 -0.233 0.000 2.348 80 V HA 0.396 4.519 4.120 0.006 0.000 0.270 80 V C 0.429 176.371 176.094 -0.254 0.000 1.037 80 V CA -0.455 61.607 62.300 -0.397 0.000 0.872 80 V CB 1.447 33.086 31.823 -0.308 0.000 1.002 80 V HN 0.494 nan 8.190 nan 0.000 0.464 81 L N 4.142 125.189 121.223 -0.293 0.000 2.331 81 L HA 0.867 5.210 4.340 0.006 0.000 0.275 81 L C 0.623 177.476 176.870 -0.029 0.000 1.022 81 L CA -0.490 54.280 54.840 -0.116 0.000 0.812 81 L CB 1.859 43.817 42.059 -0.168 0.000 1.257 81 L HN 0.699 nan 8.230 nan 0.000 0.435 82 G N -0.196 108.663 108.800 0.099 0.000 2.530 82 G HA2 0.335 4.299 3.960 0.006 0.000 0.316 82 G HA3 0.335 4.299 3.960 0.006 0.000 0.316 82 G C -1.415 173.609 174.900 0.206 0.000 1.298 82 G CA -0.269 44.913 45.100 0.138 0.000 0.948 82 G HN 0.517 nan 8.290 nan 0.000 0.486 83 D N 1.659 122.178 120.400 0.198 0.000 2.338 83 D HA 0.129 4.773 4.640 0.006 0.000 0.255 83 D C 1.292 177.573 176.300 -0.033 0.000 1.237 83 D CA -0.161 53.821 54.000 -0.031 0.000 0.883 83 D CB 1.143 41.919 40.800 -0.040 0.000 1.087 83 D HN 0.349 nan 8.370 nan 0.000 0.485 84 K N 2.116 122.455 120.400 -0.102 0.000 2.362 84 K HA -0.061 4.262 4.320 0.006 0.000 0.200 84 K C 0.841 177.452 176.600 0.018 0.000 1.046 84 K CA 0.684 56.967 56.287 -0.008 0.000 0.952 84 K CB 0.383 32.871 32.500 -0.020 0.000 0.753 84 K HN 0.416 nan 8.250 nan 0.000 0.466 85 Q N -0.632 119.087 119.800 -0.135 0.000 2.175 85 Q HA 0.228 4.572 4.340 0.006 0.000 0.225 85 Q C 1.194 176.962 176.000 -0.388 0.000 0.837 85 Q CA -0.046 55.619 55.803 -0.231 0.000 1.032 85 Q CB 1.139 29.699 28.738 -0.296 0.000 1.137 85 Q HN 0.212 nan 8.270 nan 0.000 0.483 86 A N 0.575 123.240 122.820 -0.258 0.000 1.958 86 A HA -0.255 4.069 4.320 0.006 0.000 0.221 86 A C 1.799 179.105 177.584 -0.463 0.000 1.178 86 A CA 1.794 53.624 52.037 -0.346 0.000 0.642 86 A CB -0.873 17.887 19.000 -0.400 0.000 0.816 86 A HN 0.578 nan 8.150 nan 0.000 0.453 87 Y N -0.584 119.390 120.300 -0.544 0.000 2.403 87 Y HA -0.134 4.419 4.550 0.005 0.000 0.291 87 Y C 1.965 177.651 175.900 -0.356 0.000 1.143 87 Y CA 1.315 59.061 58.100 -0.590 0.000 1.257 87 Y CB -0.851 37.138 38.460 -0.785 0.000 0.984 87 Y HN 0.396 nan 8.280 nan 0.000 0.550 88 Q N 0.291 119.502 119.800 -0.982 0.000 2.291 88 Q HA -0.161 4.183 4.340 0.006 0.000 0.206 88 Q C 1.810 177.584 176.000 -0.377 0.000 0.976 88 Q CA 1.135 56.543 55.803 -0.657 0.000 0.875 88 Q CB -0.125 28.241 28.738 -0.621 0.000 0.927 88 Q HN 0.672 nan 8.270 nan 0.000 0.450 89 Q N -0.454 119.130 119.800 -0.360 0.000 2.435 89 Q HA 0.008 4.352 4.340 0.006 0.000 0.207 89 Q C 1.939 177.742 176.000 -0.329 0.000 0.956 89 Q CA 0.701 56.335 55.803 -0.282 0.000 0.917 89 Q CB 0.033 28.621 28.738 -0.251 0.000 0.997 89 Q HN 0.342 nan 8.270 nan 0.000 0.497 90 A N 1.704 124.279 122.820 -0.409 0.000 1.884 90 A HA -0.257 4.067 4.320 0.006 0.000 0.219 90 A C 2.364 179.558 177.584 -0.649 0.000 1.197 90 A CA 2.216 53.837 52.037 -0.692 0.000 0.637 90 A CB -0.781 17.921 19.000 -0.496 0.000 0.827 90 A HN 0.402 nan 8.150 nan 0.000 0.450 91 A N -0.439 122.197 122.820 -0.307 0.000 1.908 91 A HA -0.215 4.108 4.320 0.006 0.000 0.218 91 A C 1.822 179.427 177.584 0.035 0.000 1.181 91 A CA 1.932 53.912 52.037 -0.096 0.000 0.627 91 A CB -0.620 18.367 19.000 -0.022 0.000 0.818 91 A HN 0.542 nan 8.150 nan 0.000 0.445 92 D N -0.036 120.328 120.400 -0.061 0.000 2.117 92 D HA -0.103 4.541 4.640 0.006 0.000 0.198 92 D C 1.925 178.214 176.300 -0.018 0.000 0.982 92 D CA 1.280 55.264 54.000 -0.025 0.000 0.828 92 D CB -0.313 40.451 40.800 -0.060 0.000 0.967 92 D HN 0.533 nan 8.370 nan 0.000 0.464 93 I N 0.347 120.846 120.570 -0.117 0.000 2.226 93 I HA -0.272 3.902 4.170 0.006 0.000 0.245 93 I C 1.797 178.005 176.117 0.152 0.000 1.100 93 I CA 0.941 62.209 61.300 -0.052 0.000 1.374 93 I CB -0.191 37.712 38.000 -0.162 0.000 1.057 93 I HN 0.003 nan 8.210 nan 0.000 0.413 94 Y N 0.536 120.920 120.300 0.140 0.000 2.546 94 Y HA -0.022 4.530 4.550 0.004 0.000 0.287 94 Y C 2.293 178.375 175.900 0.303 0.000 1.158 94 Y CA -0.180 58.051 58.100 0.218 0.000 1.307 94 Y CB -1.017 37.573 38.460 0.216 0.000 1.036 94 Y HN 0.290 nan 8.280 nan 0.000 0.532 95 E N 0.410 120.821 120.200 0.352 0.000 2.085 95 E HA -0.172 4.181 4.350 0.006 0.000 0.194 95 E C 2.520 179.113 176.600 -0.011 0.000 0.994 95 E CA 1.261 57.719 56.400 0.096 0.000 0.801 95 E CB -0.392 29.341 29.700 0.054 0.000 0.743 95 E HN 0.484 nan 8.360 nan 0.000 0.453 96 G N 1.187 110.020 108.800 0.056 0.000 2.475 96 G HA2 -0.263 3.701 3.960 0.006 0.000 0.220 96 G HA3 -0.263 3.701 3.960 0.006 0.000 0.220 96 G C 1.551 176.468 174.900 0.028 0.000 1.125 96 G CA 0.870 45.988 45.100 0.030 0.000 0.755 96 G HN 0.229 nan 8.290 nan 0.000 0.565 97 L N -0.097 121.172 121.223 0.077 0.000 2.079 97 L HA -0.085 4.259 4.340 0.006 0.000 0.210 97 L C 2.797 179.678 176.870 0.018 0.000 1.081 97 L CA 1.740 56.621 54.840 0.069 0.000 0.752 97 L CB -0.300 41.835 42.059 0.126 0.000 0.896 97 L HN 0.241 nan 8.230 nan 0.000 0.433 98 K N -0.038 120.323 120.400 -0.064 0.000 2.044 98 K HA -0.099 4.224 4.320 0.006 0.000 0.204 98 K C 2.032 178.559 176.600 -0.122 0.000 1.049 98 K CA 1.013 57.203 56.287 -0.161 0.000 0.945 98 K CB 0.107 32.300 32.500 -0.512 0.000 0.724 98 K HN 0.032 nan 8.250 nan 0.000 0.440 99 V N 1.786 121.626 119.914 -0.122 0.000 2.427 99 V HA -0.187 3.936 4.120 0.006 0.000 0.248 99 V C 1.990 178.058 176.094 -0.043 0.000 1.051 99 V CA 1.382 63.633 62.300 -0.082 0.000 1.048 99 V CB -0.244 31.537 31.823 -0.069 0.000 0.666 99 V HN 0.331 nan 8.190 nan 0.000 0.456 100 L N 0.251 121.457 121.223 -0.027 0.000 2.591 100 L HA 0.281 4.625 4.340 0.006 0.000 0.228 100 L C 1.721 178.586 176.870 -0.009 0.000 1.133 100 L CA 0.785 55.617 54.840 -0.012 0.000 0.880 100 L CB -0.586 41.473 42.059 -0.000 0.000 1.033 100 L HN 0.544 nan 8.230 nan 0.000 0.450 101 G N 0.353 109.144 108.800 -0.014 0.000 2.148 101 G HA2 -0.311 3.653 3.960 0.006 0.000 0.254 101 G HA3 -0.311 3.653 3.960 0.006 0.000 0.254 101 G C 0.836 175.738 174.900 0.003 0.000 0.981 101 G CA 0.505 45.601 45.100 -0.007 0.000 0.670 101 G HN 0.390 nan 8.290 nan 0.000 0.528 102 I N -0.456 120.120 120.570 0.009 0.000 2.252 102 I HA 0.073 4.246 4.170 0.006 0.000 0.245 102 I C 1.415 177.546 176.117 0.024 0.000 1.102 102 I CA 1.158 62.468 61.300 0.016 0.000 1.385 102 I CB -0.117 37.896 38.000 0.021 0.000 1.064 102 I HN 0.155 nan 8.210 nan 0.000 0.414 103 L N 0.783 122.027 121.223 0.036 0.000 2.346 103 L HA 0.294 4.637 4.340 0.006 0.000 0.274 103 L C -0.418 176.481 176.870 0.048 0.000 1.007 103 L CA -1.006 53.868 54.840 0.057 0.000 0.818 103 L CB 1.520 43.646 42.059 0.112 0.000 1.284 103 L HN 0.172 nan 8.230 nan 0.000 0.424 104 N N 1.031 119.762 118.700 0.052 0.000 2.347 104 N HA 0.077 4.821 4.740 0.006 0.000 0.253 104 N C 0.506 176.070 175.510 0.091 0.000 1.274 104 N CA -0.559 52.520 53.050 0.048 0.000 0.941 104 N CB 0.694 39.203 38.487 0.037 0.000 1.200 104 N HN 0.547 nan 8.380 nan 0.000 0.514 105 K N -0.689 119.759 120.400 0.080 0.000 2.063 105 K HA -0.242 4.081 4.320 0.006 0.000 0.208 105 K C 1.404 178.115 176.600 0.186 0.000 1.048 105 K CA 1.576 57.944 56.287 0.133 0.000 0.928 105 K CB -0.046 32.507 32.500 0.088 0.000 0.713 105 K HN 0.523 nan 8.250 nan 0.000 0.442 106 Q N 0.829 120.703 119.800 0.123 0.000 2.050 106 Q HA -0.147 4.197 4.340 0.006 0.000 0.202 106 Q C 1.826 177.911 176.000 0.141 0.000 0.980 106 Q CA 1.915 57.788 55.803 0.116 0.000 0.840 106 Q CB -0.085 28.695 28.738 0.070 0.000 0.898 106 Q HN 0.419 nan 8.270 nan 0.000 0.424 107 E N -0.772 119.501 120.200 0.122 0.000 2.077 107 E HA -0.218 4.135 4.350 0.006 0.000 0.193 107 E C 1.729 178.443 176.600 0.189 0.000 0.989 107 E CA 1.143 57.614 56.400 0.118 0.000 0.800 107 E CB -0.251 29.495 29.700 0.077 0.000 0.746 107 E HN 0.419 nan 8.360 nan 0.000 0.452 108 Y N 2.166 122.516 120.300 0.083 0.000 2.145 108 Y HA -0.219 4.334 4.550 0.005 0.000 0.286 108 Y C 1.671 177.649 175.900 0.131 0.000 1.145 108 Y CA 1.751 59.912 58.100 0.101 0.000 1.148 108 Y CB -0.077 38.436 38.460 0.089 0.000 0.981 108 Y HN -0.077 nan 8.280 nan 0.000 0.507 109 D N -0.614 119.834 120.400 0.080 0.000 2.144 109 D HA -0.180 4.463 4.640 0.006 0.000 0.199 109 D C 1.132 177.421 176.300 -0.019 0.000 0.984 109 D CA 1.241 55.217 54.000 -0.040 0.000 0.834 109 D CB -0.710 40.144 40.800 0.090 0.000 0.955 109 D HN 0.461 nan 8.370 nan 0.000 0.465 113 Q N 1.390 121.135 119.800 -0.091 0.000 2.119 113 Q HA -0.181 4.162 4.340 0.006 0.000 0.201 113 Q C 1.531 177.470 176.000 -0.102 0.000 0.972 113 Q CA 2.604 58.349 55.803 -0.098 0.000 0.847 113 Q CB -0.232 28.430 28.738 -0.126 0.000 0.903 113 Q HN 0.690 nan 8.270 nan 0.000 0.433 114 D N -0.870 119.448 120.400 -0.137 0.000 2.097 114 D HA -0.127 4.517 4.640 0.006 0.000 0.195 114 D C 1.655 177.940 176.300 -0.025 0.000 0.989 114 D CA 1.924 55.880 54.000 -0.073 0.000 0.827 114 D CB -0.435 40.340 40.800 -0.043 0.000 0.966 114 D HN 0.305 nan 8.370 nan 0.000 0.456 115 T N 0.416 114.941 114.554 -0.048 0.000 2.737 115 T HA -0.070 4.283 4.350 0.006 0.000 0.265 115 T C 2.273 176.917 174.700 -0.094 0.000 1.038 115 T CA 0.748 62.690 62.100 -0.262 0.000 1.144 115 T CB -0.366 68.466 68.868 -0.061 0.000 0.866 115 T HN -0.048 nan 8.240 nan 0.000 0.434 116 V N 2.423 122.332 119.914 -0.008 0.000 2.295 116 V HA -0.191 3.932 4.120 0.006 0.000 0.246 116 V C 2.873 178.961 176.094 -0.010 0.000 1.049 116 V CA 2.128 64.464 62.300 0.059 0.000 1.024 116 V CB -1.013 30.861 31.823 0.086 0.000 0.648 116 V HN 0.673 nan 8.190 nan 0.000 0.447 117 S N -0.256 115.435 115.700 -0.015 0.000 2.399 117 S HA -0.239 4.235 4.470 0.006 0.000 0.231 117 S C 1.957 176.524 174.600 -0.055 0.000 1.022 117 S CA 1.582 59.756 58.200 -0.045 0.000 0.983 117 S CB -0.850 62.322 63.200 -0.046 0.000 0.803 117 S HN 0.504 nan 8.310 nan 0.000 0.480 118 F N 1.552 121.412 119.950 -0.150 0.000 2.069 118 F HA -0.093 4.437 4.527 0.005 0.000 0.298 118 F C 2.147 177.794 175.800 -0.255 0.000 1.113 118 F CA 1.582 59.461 58.000 -0.201 0.000 1.214 118 F CB -0.508 38.346 39.000 -0.244 0.000 0.978 118 F HN 0.129 nan 8.300 nan 0.000 0.474 119 Y N 0.640 120.910 120.300 -0.050 0.000 2.163 119 Y HA -0.172 4.381 4.550 0.005 0.000 0.288 119 Y C 2.481 178.198 175.900 -0.305 0.000 1.136 119 Y CA 1.923 59.956 58.100 -0.110 0.000 1.147 119 Y CB -0.876 37.365 38.460 -0.366 0.000 0.987 119 Y HN 0.127 nan 8.280 nan 0.000 0.509 120 E N -0.199 119.856 120.200 -0.242 0.000 2.085 120 E HA -0.209 4.145 4.350 0.006 0.000 0.194 120 E C 1.745 178.252 176.600 -0.156 0.000 0.994 120 E CA 1.238 57.517 56.400 -0.201 0.000 0.801 120 E CB -0.198 29.415 29.700 -0.146 0.000 0.743 120 E HN 0.449 nan 8.360 nan 0.000 0.453 121 N N 0.562 119.143 118.700 -0.198 0.000 2.309 121 N HA -0.078 4.665 4.740 0.006 0.000 0.182 121 N C 1.513 176.869 175.510 -0.257 0.000 1.018 121 N CA 0.818 53.741 53.050 -0.212 0.000 0.876 121 N CB -0.022 38.319 38.487 -0.244 0.000 0.972 121 N HN 0.110 nan 8.380 nan 0.000 0.434 122 R N -0.126 120.168 120.500 -0.343 0.000 2.210 122 R HA 0.196 4.539 4.340 0.006 0.000 0.203 122 R C 1.004 177.233 176.300 -0.120 0.000 1.010 122 R CA 0.572 56.458 56.100 -0.358 0.000 1.008 122 R CB 0.158 29.980 30.300 -0.797 0.000 0.923 122 R HN 0.193 nan 8.270 nan 0.000 0.469 123 G N 0.596 109.368 108.800 -0.046 0.000 2.660 123 G HA2 -0.225 3.738 3.960 0.006 0.000 0.247 123 G HA3 -0.225 3.738 3.960 0.006 0.000 0.247 123 G C 0.082 175.032 174.900 0.084 0.000 1.328 123 G CA -0.261 44.846 45.100 0.011 0.000 0.884 123 G HN 0.099 nan 8.290 nan 0.000 0.531 124 E N -0.323 119.914 120.200 0.062 0.000 2.106 124 E HA -0.123 4.230 4.350 0.006 0.000 0.192 124 E C 2.457 179.103 176.600 0.077 0.000 0.984 124 E CA 1.630 58.074 56.400 0.072 0.000 0.806 124 E CB -0.287 29.440 29.700 0.046 0.000 0.750 124 E HN 0.637 nan 8.360 nan 0.000 0.458 125 Q N -0.304 119.540 119.800 0.072 0.000 2.084 125 Q HA -0.173 4.171 4.340 0.006 0.000 0.202 125 Q C 2.125 178.180 176.000 0.092 0.000 0.978 125 Q CA 1.156 56.999 55.803 0.066 0.000 0.844 125 Q CB -0.228 28.544 28.738 0.056 0.000 0.898 125 Q HN 0.206 nan 8.270 nan 0.000 0.426 126 F N 1.412 121.353 119.950 -0.015 0.000 2.095 126 F HA -0.199 4.331 4.527 0.005 0.000 0.298 126 F C 1.907 177.735 175.800 0.048 0.000 1.104 126 F CA 1.806 59.792 58.000 -0.023 0.000 1.232 126 F CB -0.078 38.859 39.000 -0.105 0.000 0.987 126 F HN -0.025 nan 8.300 nan 0.000 0.475 127 K N -0.213 120.219 120.400 0.054 0.000 2.074 127 K HA -0.257 4.066 4.320 0.006 0.000 0.209 127 K C 2.353 178.960 176.600 0.012 0.000 1.048 127 K CA 1.877 58.232 56.287 0.114 0.000 0.926 127 K CB -0.356 32.275 32.500 0.219 0.000 0.713 127 K HN 0.264 nan 8.250 nan 0.000 0.444 128 R N 1.067 121.567 120.500 0.001 0.000 2.075 128 R HA -0.139 4.204 4.340 0.006 0.000 0.232 128 R C 1.498 177.765 176.300 -0.056 0.000 1.126 128 R CA 1.779 57.874 56.100 -0.009 0.000 0.963 128 R CB -0.042 30.262 30.300 0.007 0.000 0.858 128 R HN 0.116 nan 8.270 nan 0.000 0.435 129 D N 0.700 121.040 120.400 -0.100 0.000 2.133 129 D HA -0.189 4.455 4.640 0.006 0.000 0.195 129 D C 1.768 177.949 176.300 -0.198 0.000 0.997 129 D CA 1.181 55.104 54.000 -0.127 0.000 0.840 129 D CB -0.159 40.568 40.800 -0.121 0.000 0.947 129 D HN 0.280 nan 8.370 nan 0.000 0.452 130 E N 0.377 120.374 120.200 -0.338 0.000 2.106 130 E HA -0.080 4.274 4.350 0.006 0.000 0.192 130 E C 2.096 178.586 176.600 -0.183 0.000 0.984 130 E CA 0.741 56.961 56.400 -0.300 0.000 0.806 130 E CB -0.184 29.367 29.700 -0.248 0.000 0.750 130 E HN 0.229 nan 8.360 nan 0.000 0.458 131 A N 1.209 123.998 122.820 -0.053 0.000 1.902 131 A HA -0.160 4.163 4.320 0.006 0.000 0.217 131 A C 2.302 179.869 177.584 -0.029 0.000 1.181 131 A CA 1.182 53.224 52.037 0.008 0.000 0.623 131 A CB -0.599 18.428 19.000 0.045 0.000 0.818 131 A HN 0.165 nan 8.150 nan 0.000 0.443 132 I N -1.212 119.333 120.570 -0.041 0.000 2.233 132 I HA -0.210 3.964 4.170 0.006 0.000 0.243 132 I C 2.712 178.803 176.117 -0.045 0.000 1.093 132 I CA 1.659 62.941 61.300 -0.030 0.000 1.380 132 I CB -0.331 37.656 38.000 -0.023 0.000 1.067 132 I HN 0.394 nan 8.210 nan 0.000 0.413 133 R N 1.328 121.782 120.500 -0.076 0.000 2.070 133 R HA -0.159 4.185 4.340 0.006 0.000 0.233 133 R C 2.116 178.369 176.300 -0.079 0.000 1.137 133 R CA 1.840 57.898 56.100 -0.070 0.000 0.945 133 R CB -0.205 30.046 30.300 -0.082 0.000 0.845 133 R HN 0.357 nan 8.270 nan 0.000 0.430 134 N N 0.257 118.858 118.700 -0.164 0.000 2.216 134 N HA -0.112 4.631 4.740 0.006 0.000 0.183 134 N C 1.659 177.149 175.510 -0.034 0.000 1.017 134 N CA 1.279 54.235 53.050 -0.158 0.000 0.861 134 N CB -0.117 38.085 38.487 -0.476 0.000 0.986 134 N HN 0.349 nan 8.380 nan 0.000 0.428 135 A N 0.743 123.545 122.820 -0.031 0.000 1.972 135 A HA -0.054 4.269 4.320 0.006 0.000 0.219 135 A C 2.486 180.077 177.584 0.012 0.000 1.169 135 A CA 1.369 53.396 52.037 -0.016 0.000 0.635 135 A CB -0.404 18.569 19.000 -0.045 0.000 0.810 135 A HN 0.196 nan 8.150 nan 0.000 0.446 136 S N -0.165 115.544 115.700 0.015 0.000 2.371 136 S HA -0.023 4.450 4.470 0.006 0.000 0.224 136 S C 1.807 176.447 174.600 0.066 0.000 1.029 136 S CA 1.133 59.357 58.200 0.040 0.000 0.978 136 S CB -0.416 62.799 63.200 0.025 0.000 0.833 136 S HN 0.515 nan 8.310 nan 0.000 0.466 137 L N 1.063 122.319 121.223 0.054 0.000 2.013 137 L HA -0.161 4.183 4.340 0.006 0.000 0.212 137 L C 2.751 179.693 176.870 0.120 0.000 1.073 137 L CA 1.389 56.274 54.840 0.074 0.000 0.753 137 L CB -0.646 41.446 42.059 0.055 0.000 0.890 137 L HN 0.331 nan 8.230 nan 0.000 0.432 138 S N -0.496 115.289 115.700 0.143 0.000 2.368 138 S HA -0.074 4.399 4.470 0.006 0.000 0.225 138 S C 1.304 176.100 174.600 0.325 0.000 1.030 138 S CA 0.740 59.081 58.200 0.236 0.000 0.999 138 S CB -0.184 63.169 63.200 0.255 0.000 0.844 138 S HN 0.390 nan 8.310 nan 0.000 0.459 145 S N 1.037 116.644 115.700 -0.156 0.000 2.359 145 S HA -0.176 4.297 4.470 0.006 0.000 0.224 145 S C 1.995 176.429 174.600 -0.277 0.000 1.035 145 S CA 1.788 59.857 58.200 -0.218 0.000 1.018 145 S CB -0.232 62.790 63.200 -0.298 0.000 0.876 145 S HN 0.495 nan 8.310 nan 0.000 0.448 146 A N 1.608 124.153 122.820 -0.458 0.000 1.902 146 A HA 0.089 4.413 4.320 0.006 0.000 0.217 146 A C 2.372 179.927 177.584 -0.048 0.000 1.181 146 A CA 1.752 53.594 52.037 -0.325 0.000 0.623 146 A CB -1.129 17.593 19.000 -0.462 0.000 0.818 146 A HN 0.521 nan 8.150 nan 0.000 0.443 147 A N -0.059 122.723 122.820 -0.064 0.000 1.877 147 A HA 0.122 4.445 4.320 0.006 0.000 0.216 147 A C 2.514 180.095 177.584 -0.004 0.000 1.186 147 A CA 2.219 54.245 52.037 -0.019 0.000 0.620 147 A CB -1.082 17.894 19.000 -0.041 0.000 0.822 147 A HN 1.125 nan 8.150 nan 0.000 0.443 148 A N -0.496 122.319 122.820 -0.008 0.000 1.972 148 A HA 0.207 4.531 4.320 0.006 0.000 0.219 148 A C 2.273 179.871 177.584 0.023 0.000 1.169 148 A CA 1.882 53.929 52.037 0.016 0.000 0.635 148 A CB -0.706 18.303 19.000 0.015 0.000 0.810 148 A HN 1.115 nan 8.150 nan 0.000 0.446 149 A N -2.097 120.746 122.820 0.039 0.000 2.251 149 A HA 0.427 4.750 4.320 0.006 0.000 0.209 149 A C 1.678 179.314 177.584 0.087 0.000 1.187 149 A CA 1.165 53.263 52.037 0.101 0.000 0.823 149 A CB -0.695 18.407 19.000 0.171 0.000 0.846 149 A HN 1.856 nan 8.150 nan 0.000 0.486 150 G N -2.844 105.966 108.800 0.016 0.000 2.134 150 G HA2 -0.235 3.728 3.960 0.006 0.000 0.209 150 G HA3 -0.235 3.728 3.960 0.006 0.000 0.209 150 G C -0.254 174.486 174.900 -0.266 0.000 0.993 150 G CA -0.004 45.015 45.100 -0.136 0.000 0.669 150 G HN 0.391 nan 8.290 nan 0.000 0.519 151 W N 0.712 121.969 121.300 -0.072 0.000 2.578 151 W HA 0.680 5.343 4.660 0.006 0.000 0.353 151 W C 0.035 176.538 176.519 -0.027 0.000 1.088 151 W CA -0.637 56.674 57.345 -0.056 0.000 1.235 151 W CB 1.013 30.422 29.460 -0.084 0.000 1.362 151 W HN -0.034 nan 8.180 nan 0.000 0.592 152 D N 0.593 121.171 120.400 0.296 0.000 2.198 152 D HA 0.467 5.110 4.640 0.006 0.000 0.247 152 D C -0.184 176.334 176.300 0.364 0.000 1.010 152 D CA -0.151 54.003 54.000 0.256 0.000 0.880 152 D CB 1.911 42.844 40.800 0.222 0.000 1.209 152 D HN 0.322 nan 8.370 nan 0.000 0.451 153 T N -2.574 112.149 114.554 0.281 0.000 2.883 153 T HA 0.526 4.880 4.350 0.006 0.000 0.296 153 T C -0.862 174.002 174.700 0.274 0.000 1.117 153 T CA -0.784 61.505 62.100 0.316 0.000 1.006 153 T CB 1.526 70.539 68.868 0.240 0.000 1.191 153 T HN 0.444 nan 8.240 nan 0.000 0.508 154 C N 4.027 123.510 119.300 0.305 0.000 2.432 154 C HA 0.726 5.190 4.460 0.006 0.000 0.334 154 C C -2.445 172.649 174.990 0.173 0.000 1.155 154 C CA -1.448 57.687 59.018 0.195 0.000 1.335 154 C CB 0.680 28.523 27.740 0.172 0.000 1.964 154 C HN 0.868 nan 8.230 nan 0.000 0.444 158 G N 2.125 110.967 108.800 0.070 0.000 3.316 158 G HA2 0.447 4.411 3.960 0.006 0.000 0.255 158 G HA3 0.447 4.411 3.960 0.006 0.000 0.255 158 G C -0.370 174.615 174.900 0.142 0.000 0.880 158 G CA 0.149 45.272 45.100 0.039 0.000 1.956 158 G HN 0.323 nan 8.290 nan 0.000 0.634 159 F N -1.462 118.497 119.950 0.015 0.000 2.662 159 F HA 0.570 5.101 4.527 0.005 0.000 0.312 159 F C -1.189 174.616 175.800 0.009 0.000 1.113 159 F CA -2.220 55.788 58.000 0.013 0.000 0.951 159 F CB 1.475 40.482 39.000 0.011 0.000 1.344 159 F HN -0.022 nan 8.300 nan 0.000 0.462 160 D N 1.707 122.237 120.400 0.216 0.000 2.393 160 D HA 0.408 5.051 4.640 0.006 0.000 0.232 160 D C 0.954 177.396 176.300 0.236 0.000 1.192 160 D CA 0.291 54.361 54.000 0.117 0.000 0.882 160 D CB 1.628 42.484 40.800 0.093 0.000 1.038 160 D HN 0.836 nan 8.370 nan 0.000 0.499 161 A N 4.828 127.743 122.820 0.158 0.000 1.902 161 A HA -0.170 4.153 4.320 0.006 0.000 0.217 161 A C 1.879 179.555 177.584 0.155 0.000 1.181 161 A CA 1.051 53.241 52.037 0.255 0.000 0.623 161 A CB -0.203 18.879 19.000 0.136 0.000 0.818 161 A HN 0.561 nan 8.150 nan 0.000 0.443 162 E N -0.069 120.185 120.200 0.090 0.000 2.106 162 E HA -0.095 4.258 4.350 0.006 0.000 0.192 162 E C 2.308 178.945 176.600 0.061 0.000 0.984 162 E CA 1.160 57.598 56.400 0.064 0.000 0.806 162 E CB -0.582 29.143 29.700 0.041 0.000 0.750 162 E HN 0.585 nan 8.360 nan 0.000 0.458 163 A N 0.977 123.840 122.820 0.071 0.000 1.898 163 A HA -0.120 4.203 4.320 0.006 0.000 0.216 163 A C 2.601 180.215 177.584 0.050 0.000 1.181 163 A CA 1.287 53.358 52.037 0.058 0.000 0.620 163 A CB -0.620 18.417 19.000 0.062 0.000 0.819 163 A HN 0.132 nan 8.150 nan 0.000 0.442 164 V N 0.623 120.581 119.914 0.073 0.000 2.332 164 V HA -0.265 3.859 4.120 0.006 0.000 0.248 164 V C 2.496 178.593 176.094 0.006 0.000 1.055 164 V CA 2.171 64.483 62.300 0.021 0.000 1.038 164 V CB -0.620 31.199 31.823 -0.006 0.000 0.651 164 V HN 0.462 nan 8.190 nan 0.000 0.450 165 K N 0.099 120.520 120.400 0.035 0.000 2.057 165 K HA -0.133 4.191 4.320 0.006 0.000 0.207 165 K C 2.310 178.918 176.600 0.014 0.000 1.049 165 K CA 1.332 57.635 56.287 0.027 0.000 0.931 165 K CB -0.329 32.201 32.500 0.051 0.000 0.714 165 K HN 0.462 nan 8.250 nan 0.000 0.440 166 R N 0.511 121.021 120.500 0.018 0.000 2.066 166 R HA -0.010 4.333 4.340 0.006 0.000 0.232 166 R C 2.518 178.818 176.300 -0.001 0.000 1.131 166 R CA 1.116 57.222 56.100 0.011 0.000 0.955 166 R CB -0.449 29.860 30.300 0.015 0.000 0.851 166 R HN 0.139 nan 8.270 nan 0.000 0.432 167 I N 0.860 121.427 120.570 -0.005 0.000 2.208 167 I HA -0.270 3.904 4.170 0.006 0.000 0.245 167 I C 1.788 177.887 176.117 -0.029 0.000 1.097 167 I CA 1.401 62.691 61.300 -0.016 0.000 1.363 167 I CB -0.038 37.950 38.000 -0.021 0.000 1.051 167 I HN 0.144 nan 8.210 nan 0.000 0.413 168 L N -0.091 121.109 121.223 -0.037 0.000 2.728 168 L HA 0.189 4.532 4.340 0.006 0.000 0.238 168 L C 0.288 177.128 176.870 -0.051 0.000 1.143 168 L CA -0.199 54.608 54.840 -0.055 0.000 0.937 168 L CB -0.271 41.740 42.059 -0.080 0.000 1.225 168 L HN 0.294 nan 8.230 nan 0.000 0.507 169 N N 1.917 120.599 118.700 -0.029 0.000 2.688 169 N HA -0.225 4.519 4.740 0.006 0.000 0.258 169 N C -0.660 174.839 175.510 -0.018 0.000 1.016 169 N CA 0.519 53.558 53.050 -0.018 0.000 0.747 169 N CB -1.048 37.427 38.487 -0.020 0.000 0.895 169 N HN 0.339 nan 8.380 nan 0.000 0.543 170 I N 0.480 121.047 120.570 -0.007 0.000 2.321 170 I HA 0.152 4.325 4.170 0.006 0.000 0.291 170 I C 0.885 177.062 176.117 0.100 0.000 0.998 170 I CA -0.765 60.542 61.300 0.011 0.000 1.227 170 I CB 1.004 38.995 38.000 -0.016 0.000 1.368 170 I HN 0.234 nan 8.210 nan 0.000 0.466 171 D N 5.243 125.757 120.400 0.190 0.000 2.449 171 D HA -0.085 4.559 4.640 0.006 0.000 0.236 171 D C 0.420 176.825 176.300 0.175 0.000 1.149 171 D CA 0.106 54.220 54.000 0.189 0.000 0.878 171 D CB 1.089 42.027 40.800 0.230 0.000 1.198 171 D HN 0.515 nan 8.370 nan 0.000 0.446 172 D N 1.699 122.141 120.400 0.071 0.000 2.350 172 D HA -0.150 4.493 4.640 0.006 0.000 0.216 172 D C 1.539 177.825 176.300 -0.022 0.000 0.968 172 D CA 0.465 54.488 54.000 0.038 0.000 0.894 172 D CB 0.055 40.865 40.800 0.017 0.000 0.909 172 D HN 0.584 nan 8.370 nan 0.000 0.520 173 Q N -0.432 119.297 119.800 -0.118 0.000 2.297 173 Q HA -0.138 4.205 4.340 0.006 0.000 0.208 173 Q C -0.223 175.501 176.000 -0.460 0.000 0.981 173 Q CA 0.706 56.313 55.803 -0.327 0.000 0.876 173 Q CB 0.098 28.526 28.738 -0.517 0.000 0.921 173 Q HN 0.117 nan 8.270 nan 0.000 0.446 174 F N 1.045 120.987 119.950 -0.013 0.000 2.420 174 F HA 0.272 4.802 4.527 0.006 0.000 0.342 174 F C 0.091 175.889 175.800 -0.004 0.000 1.113 174 F CA -1.074 56.917 58.000 -0.016 0.000 1.059 174 F CB 1.297 40.278 39.000 -0.032 0.000 1.128 174 F HN -0.099 nan 8.300 nan 0.000 0.475 175 E N 2.052 122.348 120.200 0.160 0.000 2.289 175 E HA 0.339 4.693 4.350 0.006 0.000 0.278 175 E C -1.133 175.537 176.600 0.117 0.000 1.032 175 E CA -0.356 56.109 56.400 0.109 0.000 0.854 175 E CB 0.972 30.712 29.700 0.066 0.000 1.046 175 E HN 0.379 nan 8.360 nan 0.000 0.409 176 V N 6.169 126.154 119.914 0.118 0.000 2.356 176 V HA 0.136 4.260 4.120 0.006 0.000 0.258 176 V C 0.347 176.541 176.094 0.166 0.000 1.065 176 V CA -0.498 61.884 62.300 0.136 0.000 0.935 176 V CB 0.451 32.407 31.823 0.222 0.000 1.061 176 V HN 0.542 nan 8.190 nan 0.000 0.484 181 T N 4.016 118.625 114.554 0.091 0.000 2.889 181 T HA 0.786 5.140 4.350 0.006 0.000 0.291 181 T C -0.422 174.288 174.700 0.017 0.000 0.995 181 T CA -0.542 61.574 62.100 0.027 0.000 1.092 181 T CB 2.417 71.375 68.868 0.150 0.000 0.954 181 T HN 0.496 nan 8.240 nan 0.000 0.506 182 I N 1.224 121.644 120.570 -0.249 0.000 2.647 182 I HA 0.715 4.888 4.170 0.006 0.000 0.295 182 I C 0.104 175.912 176.117 -0.515 0.000 1.078 182 I CA -0.214 60.962 61.300 -0.207 0.000 1.048 182 I CB 1.534 39.482 38.000 -0.087 0.000 1.239 182 I HN 1.046 nan 8.210 nan 0.000 0.421 183 G N 5.908 114.621 108.800 -0.145 0.000 2.364 183 G HA2 0.278 4.242 3.960 0.006 0.000 0.286 183 G HA3 0.278 4.242 3.960 0.006 0.000 0.286 183 G C -1.966 173.219 174.900 0.474 0.000 1.241 183 G CA -0.701 44.470 45.100 0.117 0.000 0.887 183 G HN 0.380 nan 8.290 nan 0.000 0.484 184 K N 1.155 121.743 120.400 0.314 0.000 2.307 184 K HA 0.397 4.721 4.320 0.006 0.000 0.263 184 K C -0.616 176.064 176.600 0.133 0.000 0.973 184 K CA -0.559 55.747 56.287 0.032 0.000 0.846 184 K CB 2.493 34.708 32.500 -0.476 0.000 1.100 184 K HN 0.681 nan 8.250 nan 0.000 0.438 185 E N 1.730 121.975 120.200 0.074 0.000 2.331 185 E HA 0.153 4.507 4.350 0.006 0.000 0.272 185 E C -0.301 176.278 176.600 -0.034 0.000 1.036 185 E CA -0.388 56.004 56.400 -0.013 0.000 0.864 185 E CB 0.607 30.257 29.700 -0.084 0.000 1.035 185 E HN 0.462 nan 8.360 nan 0.000 0.408 186 K N 3.095 123.482 120.400 -0.021 0.000 2.250 186 K HA 0.082 4.405 4.320 0.006 0.000 0.277 186 K C 0.823 177.403 176.600 -0.033 0.000 1.091 186 K CA 0.789 57.067 56.287 -0.016 0.000 1.046 186 K CB -1.044 31.459 32.500 0.005 0.000 0.982 186 K HN 0.772 nan 8.250 nan 0.000 0.429 187 T N 0.532 115.064 114.554 -0.037 0.000 2.951 187 T HA 0.097 4.451 4.350 0.006 0.000 0.268 187 T C 2.112 176.794 174.700 -0.030 0.000 1.073 187 T CA 1.861 63.937 62.100 -0.040 0.000 1.134 187 T CB -0.188 68.654 68.868 -0.043 0.000 0.884 187 T HN 0.837 nan 8.240 nan 0.000 0.479 188 E N 0.843 121.030 120.200 -0.022 0.000 2.418 188 E HA 0.382 4.735 4.350 0.006 0.000 0.197 188 E C 1.944 178.535 176.600 -0.016 0.000 1.026 188 E CA 1.156 57.546 56.400 -0.016 0.000 0.862 188 E CB -1.102 28.593 29.700 -0.010 0.000 0.799 188 E HN 0.846 nan 8.360 nan 0.000 0.518 189 S N 0.033 115.721 115.700 -0.019 0.000 2.685 189 S HA 0.433 4.907 4.470 0.006 0.000 0.240 189 S C 0.867 175.451 174.600 -0.028 0.000 0.967 189 S CA -0.374 57.814 58.200 -0.019 0.000 1.009 189 S CB -0.156 63.034 63.200 -0.017 0.000 0.776 189 S HN 0.252 nan 8.310 nan 0.000 0.467 190 R N 1.414 121.898 120.500 -0.028 0.000 2.343 190 R HA 0.565 4.909 4.340 0.006 0.000 0.320 190 R C 0.339 176.625 176.300 -0.024 0.000 0.956 190 R CA -0.433 55.647 56.100 -0.033 0.000 0.836 190 R CB 0.885 31.163 30.300 -0.037 0.000 1.151 190 R HN 0.447 nan 8.270 nan 0.000 0.450 191 R N 3.816 124.303 120.500 -0.023 0.000 2.594 191 R HA 0.257 4.601 4.340 0.006 0.000 0.272 191 R C -2.244 174.048 176.300 -0.013 0.000 1.074 191 R CA -1.203 54.889 56.100 -0.014 0.000 1.105 191 R CB -1.020 29.273 30.300 -0.011 0.000 1.008 191 R HN 0.492 nan 8.270 nan 0.000 0.472 192 P HA 0.070 nan 4.420 nan 0.000 0.268 192 P C -0.329 176.969 177.300 -0.002 0.000 1.208 192 P CA -0.419 62.679 63.100 -0.003 0.000 0.777 192 P CB 0.393 32.097 31.700 0.007 0.000 0.875 193 R N 1.231 121.726 120.500 -0.008 0.000 2.538 193 R HA 0.144 4.487 4.340 0.006 0.000 0.282 193 R C 0.774 177.079 176.300 0.008 0.000 1.009 193 R CA 0.264 56.357 56.100 -0.012 0.000 1.063 193 R CB -0.141 30.143 30.300 -0.027 0.000 0.945 193 R HN 0.699 nan 8.270 nan 0.000 0.414 194 G N 3.095 111.902 108.800 0.011 0.000 2.391 194 G HA2 -0.198 3.765 3.960 0.006 0.000 0.234 194 G HA3 -0.198 3.765 3.960 0.006 0.000 0.234 194 G C -0.479 174.452 174.900 0.053 0.000 1.284 194 G CA -0.252 44.873 45.100 0.041 0.000 0.873 194 G HN 0.692 nan 8.290 nan 0.000 0.549 195 Y N 2.591 122.887 120.300 -0.007 0.000 2.895 195 Y HA 0.101 4.654 4.550 0.006 0.000 0.334 195 Y C 0.590 176.489 175.900 -0.002 0.000 1.261 195 Y CA 0.249 58.349 58.100 -0.001 0.000 1.560 195 Y CB 0.427 38.889 38.460 0.003 0.000 1.253 195 Y HN 0.348 nan 8.280 nan 0.000 0.582 196 R N 5.491 125.490 120.500 -0.836 0.000 2.514 196 R HA 0.311 4.654 4.340 0.006 0.000 0.301 196 R C -0.533 175.169 176.300 -0.997 0.000 0.962 196 R CA -1.164 54.502 56.100 -0.724 0.000 0.882 196 R CB 1.296 31.403 30.300 -0.322 0.000 1.143 196 R HN 0.708 nan 8.270 nan 0.000 0.452 197 K N 3.151 123.248 120.400 -0.504 0.000 2.448 197 K HA 0.124 4.447 4.320 0.006 0.000 0.278 197 K C -2.074 174.561 176.600 0.058 0.000 1.009 197 K CA -1.105 55.108 56.287 -0.122 0.000 0.995 197 K CB 0.024 32.581 32.500 0.096 0.000 0.917 197 K HN 0.221 nan 8.250 nan 0.000 0.481 198 P HA -0.074 nan 4.420 nan 0.000 0.270 198 P C 0.824 178.179 177.300 0.091 0.000 1.223 198 P CA -0.227 62.933 63.100 0.100 0.000 0.785 198 P CB 0.555 32.297 31.700 0.070 0.000 0.923 199 V N 1.367 121.243 119.914 -0.063 0.000 2.380 199 V HA -0.272 3.851 4.120 0.006 0.000 0.251 199 V C 1.904 177.708 176.094 -0.483 0.000 1.063 199 V CA 2.498 64.475 62.300 -0.539 0.000 1.055 199 V CB -1.378 30.260 31.823 -0.309 0.000 0.657 199 V HN 0.702 nan 8.190 nan 0.000 0.455 200 N N 0.181 118.776 118.700 -0.176 0.000 2.571 200 N HA -0.137 4.606 4.740 0.006 0.000 0.189 200 N C 1.236 176.714 175.510 -0.054 0.000 1.154 200 N CA 0.977 53.969 53.050 -0.097 0.000 0.907 200 N CB -0.331 38.145 38.487 -0.018 0.000 0.977 200 N HN 0.612 nan 8.380 nan 0.000 0.449 201 E N -0.940 119.247 120.200 -0.021 0.000 2.476 201 E HA 0.092 4.445 4.350 0.006 0.000 0.199 201 E C -0.050 176.636 176.600 0.144 0.000 1.021 201 E CA 0.046 56.490 56.400 0.073 0.000 0.907 201 E CB 0.007 29.788 29.700 0.134 0.000 0.974 201 E HN 0.634 nan 8.360 nan 0.000 0.489 202 F N -1.995 117.947 119.950 -0.012 0.000 2.798 202 F HA 0.370 4.901 4.527 0.005 0.000 0.328 202 F C -0.137 175.629 175.800 -0.056 0.000 1.098 202 F CA -0.550 57.434 58.000 -0.027 0.000 1.172 202 F CB 0.571 39.556 39.000 -0.025 0.000 1.072 202 F HN -0.341 nan 8.300 nan 0.000 0.555 203 V N 2.095 121.792 119.914 -0.363 0.000 2.487 203 V HA 0.420 4.543 4.120 0.006 0.000 0.298 203 V C -0.730 175.170 176.094 -0.324 0.000 1.028 203 V CA -0.819 61.248 62.300 -0.387 0.000 0.860 203 V CB 1.789 33.268 31.823 -0.573 0.000 0.991 203 V HN 0.208 nan 8.190 nan 0.000 0.427 204 E N 3.311 123.325 120.200 -0.310 0.000 2.222 204 E HA 0.591 4.944 4.350 0.006 0.000 0.267 204 E C -1.620 174.779 176.600 -0.335 0.000 0.884 204 E CA -0.626 55.640 56.400 -0.223 0.000 0.764 204 E CB 2.588 32.236 29.700 -0.086 0.000 1.169 204 E HN 0.584 nan 8.360 nan 0.000 0.413 205 Y N 0.000 120.285 120.300 -0.024 0.000 2.660 205 Y HA 0.000 4.553 4.550 0.006 0.000 0.201 205 Y CA 0.000 58.089 58.100 -0.018 0.000 1.940 205 Y CB 0.000 38.446 38.460 -0.023 0.000 1.050 205 Y HN 0.000 nan 8.280 nan 0.000 0.758