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 1pv2_1_D DATA FIRST_RESID 5 DATA SEQUENCE TSKNPQVDIA EDNAFFPSEY SLSXXXXXXX XLDGVDYPKP YRGKHKILVI DATA SEQUENCE AADERYLPTD NGKLFSTGNH PIETLLPLYH LHAAGFEFEV ATISGLMTKF DATA SEQUENCE EYWAMXXXXX KVMPFFEQHK SLFRNPKKLA DVVASLNADS EYAAIFVPGG DATA SEQUENCE HGALIGLPES QDVAAALQWA IKNDRFVISL CHGPAAFLAL RHGDNPLNGY DATA SEQUENCE SICAFPDAAD KQTPEIGYMP GHLTWYFGEE LKKMGMNIIN DDITGRVHKD DATA SEQUENCE RKLLTGDSPF AANALGKLAA QEMLAAY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.756 174.700 0.093 0.000 1.109 5 T CA 0.000 62.164 62.100 0.106 0.000 1.349 5 T CB 0.000 68.955 68.868 0.145 0.000 0.612 6 S N 0.008 115.749 115.700 0.069 0.000 2.549 6 S HA 0.211 4.680 4.470 -0.002 0.000 0.283 6 S C 0.904 175.541 174.600 0.062 0.000 1.320 6 S CA -0.428 57.794 58.200 0.037 0.000 1.058 6 S CB 0.216 63.434 63.200 0.029 0.000 0.882 6 S HN 0.620 nan 8.310 nan 0.000 0.498 7 K N 2.907 123.304 120.400 -0.005 0.000 2.437 7 K HA 0.137 4.456 4.320 -0.002 0.000 0.198 7 K C 0.031 176.621 176.600 -0.017 0.000 1.024 7 K CA -0.020 56.267 56.287 0.001 0.000 1.148 7 K CB 0.006 32.439 32.500 -0.112 0.000 0.860 7 K HN 0.559 nan 8.250 nan 0.000 0.515 8 N N 2.471 121.159 118.700 -0.021 0.000 2.472 8 N HA 0.141 4.880 4.740 -0.002 0.000 0.277 8 N C -2.713 172.765 175.510 -0.053 0.000 1.081 8 N CA -1.616 51.402 53.050 -0.053 0.000 0.973 8 N CB 1.146 39.611 38.487 -0.036 0.000 1.105 8 N HN -0.147 nan 8.380 nan 0.000 0.470 9 P HA -0.006 nan 4.420 nan 0.000 0.264 9 P C -0.871 176.460 177.300 0.052 0.000 1.193 9 P CA 0.343 63.363 63.100 -0.133 0.000 0.763 9 P CB 0.528 31.964 31.700 -0.440 0.000 0.810 10 Q N 1.142 121.056 119.800 0.190 0.000 2.243 10 Q HA 0.345 4.684 4.340 -0.002 0.000 0.252 10 Q C -0.182 176.058 176.000 0.399 0.000 0.909 10 Q CA -0.950 55.024 55.803 0.286 0.000 0.922 10 Q CB 1.491 30.387 28.738 0.264 0.000 1.215 10 Q HN 0.221 nan 8.270 nan 0.000 0.427 11 V N 2.292 122.386 119.914 0.300 0.000 2.740 11 V HA -0.034 4.085 4.120 -0.002 0.000 0.303 11 V C -0.325 175.714 176.094 -0.092 0.000 1.054 11 V CA 0.468 62.776 62.300 0.014 0.000 1.106 11 V CB 1.283 33.102 31.823 -0.007 0.000 0.957 11 V HN 0.732 nan 8.190 nan 0.000 0.486 12 D N 4.685 124.834 120.400 -0.418 0.000 2.477 12 D HA 0.277 4.916 4.640 -0.002 0.000 0.239 12 D C 1.074 177.238 176.300 -0.225 0.000 1.102 12 D CA -0.372 53.375 54.000 -0.421 0.000 0.901 12 D CB 0.689 40.994 40.800 -0.825 0.000 1.026 12 D HN 0.443 nan 8.370 nan 0.000 0.515 13 I N 1.553 122.081 120.570 -0.070 0.000 2.399 13 I HA -0.230 3.939 4.170 -0.002 0.000 0.254 13 I C 2.223 178.295 176.117 -0.075 0.000 1.146 13 I CA 1.032 62.292 61.300 -0.067 0.000 1.412 13 I CB -0.382 37.616 38.000 -0.003 0.000 1.076 13 I HN 0.292 nan 8.210 nan 0.000 0.432 14 A N 0.001 122.799 122.820 -0.036 0.000 2.070 14 A HA -0.106 4.213 4.320 -0.002 0.000 0.220 14 A C 1.141 178.654 177.584 -0.117 0.000 1.159 14 A CA 1.320 53.346 52.037 -0.019 0.000 0.656 14 A CB -0.379 18.672 19.000 0.084 0.000 0.800 14 A HN 0.513 nan 8.150 nan 0.000 0.453 15 E N -0.620 119.430 120.200 -0.251 0.000 2.317 15 E HA 0.427 4.776 4.350 -0.002 0.000 0.270 15 E C -1.482 174.899 176.600 -0.364 0.000 0.885 15 E CA -0.840 55.316 56.400 -0.408 0.000 0.760 15 E CB 1.308 30.463 29.700 -0.908 0.000 1.227 15 E HN 0.167 nan 8.360 nan 0.000 0.434 16 D N 2.621 122.841 120.400 -0.301 0.000 2.401 16 D HA 0.107 4.746 4.640 -0.002 0.000 0.254 16 D C -0.248 175.880 176.300 -0.285 0.000 1.192 16 D CA 0.553 54.408 54.000 -0.241 0.000 0.885 16 D CB 0.211 40.912 40.800 -0.164 0.000 1.147 16 D HN 0.545 nan 8.370 nan 0.000 0.478 17 N N 1.716 120.227 118.700 -0.314 0.000 2.754 17 N HA -0.206 4.533 4.740 -0.002 0.000 0.248 17 N C -1.517 173.688 175.510 -0.509 0.000 1.093 17 N CA 0.969 53.816 53.050 -0.339 0.000 0.699 17 N CB -1.161 37.254 38.487 -0.121 0.000 1.016 17 N HN 0.515 nan 8.380 nan 0.000 0.552 18 A N -0.133 122.263 122.820 -0.707 0.000 2.306 18 A HA 0.805 5.124 4.320 -0.002 0.000 0.330 18 A C -0.537 176.493 177.584 -0.923 0.000 1.146 18 A CA -0.293 51.381 52.037 -0.604 0.000 0.827 18 A CB 0.749 19.430 19.000 -0.532 0.000 1.178 18 A HN 0.180 nan 8.150 nan 0.000 0.490 19 F N 0.263 120.119 119.950 -0.155 0.000 2.581 19 F HA 0.563 5.089 4.527 -0.001 0.000 0.311 19 F C -0.563 175.129 175.800 -0.181 0.000 1.113 19 F CA -0.393 57.504 58.000 -0.172 0.000 0.935 19 F CB 1.832 40.789 39.000 -0.072 0.000 1.232 19 F HN 0.495 nan 8.300 nan 0.000 0.445 20 F N 2.310 122.353 119.950 0.155 0.000 2.378 20 F HA 0.475 5.001 4.527 -0.002 0.000 0.319 20 F C -2.017 173.660 175.800 -0.205 0.000 1.155 20 F CA -2.579 55.363 58.000 -0.098 0.000 1.157 20 F CB -0.022 38.892 39.000 -0.144 0.000 1.252 20 F HN 0.153 nan 8.300 nan 0.000 0.550 21 P HA 0.076 nan 4.420 nan 0.000 0.269 21 P C -0.703 176.484 177.300 -0.189 0.000 1.209 21 P CA -0.426 62.419 63.100 -0.425 0.000 0.776 21 P CB 0.440 31.621 31.700 -0.864 0.000 0.876 22 S N 1.164 116.815 115.700 -0.082 0.000 2.559 22 S HA -0.061 4.408 4.470 -0.002 0.000 0.282 22 S C 1.228 175.845 174.600 0.027 0.000 1.336 22 S CA -0.072 58.130 58.200 0.004 0.000 1.037 22 S CB 0.139 63.372 63.200 0.054 0.000 0.853 22 S HN 0.506 nan 8.310 nan 0.000 0.523 23 E N 0.765 120.997 120.200 0.052 0.000 2.160 23 E HA -0.184 4.165 4.350 -0.002 0.000 0.195 23 E C 1.479 178.132 176.600 0.090 0.000 0.991 23 E CA 1.438 57.871 56.400 0.055 0.000 0.810 23 E CB -0.180 29.555 29.700 0.060 0.000 0.742 23 E HN 0.913 nan 8.360 nan 0.000 0.466 24 Y N 0.728 121.034 120.300 0.009 0.000 2.220 24 Y HA -0.201 4.348 4.550 -0.002 0.000 0.291 24 Y C 2.510 178.431 175.900 0.035 0.000 1.129 24 Y CA 1.739 59.850 58.100 0.019 0.000 1.161 24 Y CB -0.191 38.275 38.460 0.011 0.000 0.997 24 Y HN 0.030 nan 8.280 nan 0.000 0.522 25 S N 0.259 115.942 115.700 -0.028 0.000 2.447 25 S HA -0.159 4.310 4.470 -0.002 0.000 0.233 25 S C 1.774 176.345 174.600 -0.047 0.000 1.006 25 S CA 1.193 59.347 58.200 -0.077 0.000 0.957 25 S CB -0.885 62.415 63.200 0.166 0.000 0.773 25 S HN 0.542 nan 8.310 nan 0.000 0.507 26 L N 1.909 123.125 121.223 -0.012 0.000 2.622 26 L HA 0.121 4.460 4.340 -0.002 0.000 0.233 26 L C 1.190 178.060 176.870 0.001 0.000 1.156 26 L CA 0.505 55.366 54.840 0.036 0.000 0.866 26 L CB -0.540 41.540 42.059 0.034 0.000 0.980 26 L HN 0.610 nan 8.230 nan 0.000 0.448 37 D N 2.190 122.654 120.400 0.106 0.000 2.602 37 D HA 0.746 5.385 4.640 -0.002 0.000 0.236 37 D C 0.613 177.012 176.300 0.166 0.000 1.209 37 D CA 0.799 54.857 54.000 0.097 0.000 0.831 37 D CB 2.600 43.440 40.800 0.067 0.000 1.478 37 D HN 0.739 nan 8.370 nan 0.000 0.438 38 G N 0.627 109.488 108.800 0.101 0.000 2.132 38 G HA2 -0.205 3.753 3.960 -0.002 0.000 0.234 38 G HA3 -0.205 3.753 3.960 -0.002 0.000 0.234 38 G C 0.390 175.323 174.900 0.055 0.000 0.989 38 G CA 0.232 45.375 45.100 0.071 0.000 0.676 38 G HN 0.595 nan 8.290 nan 0.000 0.522 39 V N 0.935 120.889 119.914 0.067 0.000 2.287 39 V HA 0.556 4.675 4.120 -0.002 0.000 0.246 39 V C -0.108 175.879 176.094 -0.178 0.000 1.165 39 V CA 0.671 62.964 62.300 -0.012 0.000 1.088 39 V CB 0.508 32.331 31.823 0.000 0.000 1.242 39 V HN 0.469 nan 8.190 nan 0.000 0.497 40 D N 4.979 125.065 120.400 -0.523 0.000 2.591 40 D HA 0.361 5.000 4.640 -0.002 0.000 0.222 40 D C -1.516 174.375 176.300 -0.681 0.000 1.360 40 D CA -0.249 53.500 54.000 -0.418 0.000 0.967 40 D CB 0.923 41.591 40.800 -0.219 0.000 1.456 40 D HN 0.444 nan 8.370 nan 0.000 0.588 41 Y N 3.588 123.911 120.300 0.038 0.000 2.445 41 Y HA 0.320 4.868 4.550 -0.002 0.000 0.332 41 Y C -1.673 174.235 175.900 0.015 0.000 1.037 41 Y CA -1.558 56.562 58.100 0.032 0.000 1.296 41 Y CB 2.012 40.496 38.460 0.039 0.000 1.099 41 Y HN 0.289 nan 8.280 nan 0.000 0.496 42 P HA -0.091 nan 4.420 nan 0.000 0.218 42 P C -0.260 177.080 177.300 0.066 0.000 1.149 42 P CA 1.172 64.313 63.100 0.068 0.000 0.817 42 P CB 0.388 32.117 31.700 0.049 0.000 0.785 43 K N 0.558 121.011 120.400 0.088 0.000 2.419 43 K HA 0.277 4.596 4.320 -0.002 0.000 0.244 43 K C -2.409 174.221 176.600 0.050 0.000 1.045 43 K CA -1.734 54.588 56.287 0.058 0.000 1.004 43 K CB 1.004 33.539 32.500 0.060 0.000 1.376 43 K HN 0.107 nan 8.250 nan 0.000 0.460 44 P HA 0.044 nan 4.420 nan 0.000 0.281 44 P C -1.130 176.115 177.300 -0.093 0.000 1.264 44 P CA -0.550 62.520 63.100 -0.050 0.000 0.824 44 P CB 0.631 32.290 31.700 -0.069 0.000 1.092 45 Y N 1.524 121.593 120.300 -0.385 0.000 2.531 45 Y HA 0.151 4.700 4.550 -0.002 0.000 0.347 45 Y C 1.009 176.682 175.900 -0.378 0.000 1.024 45 Y CA -0.200 57.617 58.100 -0.471 0.000 1.306 45 Y CB 0.477 38.328 38.460 -1.015 0.000 1.149 45 Y HN 0.219 nan 8.280 nan 0.000 0.527 46 R N 4.156 124.292 120.500 -0.606 0.000 2.586 46 R HA 0.238 4.576 4.340 -0.002 0.000 0.306 46 R C 0.811 176.687 176.300 -0.707 0.000 1.079 46 R CA 0.120 55.910 56.100 -0.516 0.000 1.083 46 R CB 0.312 30.434 30.300 -0.297 0.000 1.306 46 R HN 0.797 nan 8.270 nan 0.000 0.567 47 G N -0.165 107.796 108.800 -1.398 0.000 2.714 47 G HA2 0.090 4.049 3.960 -0.002 0.000 0.197 47 G HA3 0.090 4.049 3.960 -0.002 0.000 0.197 47 G C 0.185 174.756 174.900 -0.548 0.000 1.449 47 G CA -0.280 44.120 45.100 -1.167 0.000 1.065 47 G HN 0.154 nan 8.290 nan 0.000 0.575 48 K N -1.731 118.522 120.400 -0.245 0.000 2.502 48 K HA 0.202 4.521 4.320 -0.002 0.000 0.211 48 K C 0.300 177.021 176.600 0.201 0.000 1.259 48 K CA -0.133 56.142 56.287 -0.020 0.000 0.983 48 K CB 0.290 32.784 32.500 -0.010 0.000 1.054 48 K HN 0.587 nan 8.250 nan 0.000 0.572 49 H N 1.185 120.393 119.070 0.230 0.000 2.929 49 H HA 0.096 4.651 4.556 -0.002 0.000 0.317 49 H C -0.321 175.153 175.328 0.243 0.000 1.031 49 H CA 0.147 56.306 56.048 0.184 0.000 1.466 49 H CB 0.829 30.666 29.762 0.125 0.000 1.482 49 H HN -0.059 nan 8.280 nan 0.000 0.561 50 K N 2.627 123.205 120.400 0.297 0.000 2.303 50 K HA 0.462 4.781 4.320 -0.002 0.000 0.233 50 K C -0.399 176.451 176.600 0.417 0.000 1.046 50 K CA -0.893 55.590 56.287 0.327 0.000 0.895 50 K CB 1.641 34.278 32.500 0.228 0.000 1.220 50 K HN 0.393 nan 8.250 nan 0.000 0.470 51 I N 2.331 123.132 120.570 0.385 0.000 2.312 51 I HA 0.123 4.292 4.170 -0.002 0.000 0.290 51 I C -0.742 175.576 176.117 0.335 0.000 1.008 51 I CA -0.789 60.708 61.300 0.329 0.000 1.226 51 I CB 1.004 39.157 38.000 0.256 0.000 1.371 51 I HN 0.235 nan 8.210 nan 0.000 0.468 52 L N 9.036 130.367 121.223 0.180 0.000 2.315 52 L HA 0.306 4.645 4.340 -0.002 0.000 0.283 52 L C -0.349 176.562 176.870 0.070 0.000 1.089 52 L CA 0.148 54.952 54.840 -0.059 0.000 0.833 52 L CB 0.830 42.545 42.059 -0.574 0.000 1.170 52 L HN 0.287 nan 8.230 nan 0.000 0.442 53 V N 7.304 127.279 119.914 0.101 0.000 2.370 53 V HA 0.364 4.483 4.120 -0.002 0.000 0.279 53 V C 0.309 176.400 176.094 -0.005 0.000 1.029 53 V CA -0.452 61.905 62.300 0.096 0.000 0.870 53 V CB 1.212 33.119 31.823 0.140 0.000 0.984 53 V HN 0.557 nan 8.190 nan 0.000 0.451 54 I N 4.867 125.402 120.570 -0.059 0.000 2.297 54 I HA 0.656 4.825 4.170 -0.002 0.000 0.291 54 I C 0.528 176.578 176.117 -0.111 0.000 1.033 54 I CA 0.133 61.388 61.300 -0.076 0.000 1.253 54 I CB 1.215 39.174 38.000 -0.068 0.000 1.396 54 I HN 0.721 nan 8.210 nan 0.000 0.476 55 A N 5.031 127.799 122.820 -0.087 0.000 2.346 55 A HA 0.922 5.241 4.320 -0.002 0.000 0.313 55 A C -0.387 177.111 177.584 -0.143 0.000 1.140 55 A CA -0.734 51.229 52.037 -0.124 0.000 0.826 55 A CB 1.298 20.255 19.000 -0.072 0.000 1.332 55 A HN 0.700 nan 8.150 nan 0.000 0.457 56 A N 0.573 123.272 122.820 -0.202 0.000 2.362 56 A HA 0.497 4.816 4.320 -0.002 0.000 0.276 56 A C 0.108 177.585 177.584 -0.178 0.000 1.153 56 A CA 0.086 52.012 52.037 -0.184 0.000 0.813 56 A CB 0.005 18.875 19.000 -0.217 0.000 1.081 56 A HN 0.781 nan 8.150 nan 0.000 0.507 57 D N 1.069 121.397 120.400 -0.120 0.000 2.363 57 D HA 0.152 4.791 4.640 -0.002 0.000 0.214 57 D C 0.055 176.304 176.300 -0.085 0.000 1.093 57 D CA 0.099 54.043 54.000 -0.094 0.000 0.837 57 D CB 0.412 41.178 40.800 -0.056 0.000 0.948 57 D HN 0.455 nan 8.370 nan 0.000 0.507 58 E N 0.267 120.403 120.200 -0.107 0.000 2.256 58 E HA 0.336 4.685 4.350 -0.002 0.000 0.268 58 E C 0.325 176.819 176.600 -0.177 0.000 0.877 58 E CA -0.723 55.621 56.400 -0.093 0.000 0.757 58 E CB 2.110 31.785 29.700 -0.040 0.000 1.183 58 E HN -0.085 nan 8.360 nan 0.000 0.418 59 R N 3.129 123.471 120.500 -0.263 0.000 2.156 59 R HA 0.147 4.486 4.340 -0.002 0.000 0.207 59 R C -0.277 175.672 176.300 -0.586 0.000 1.040 59 R CA 0.455 56.249 56.100 -0.510 0.000 1.013 59 R CB 0.205 30.060 30.300 -0.742 0.000 0.931 59 R HN 0.467 nan 8.270 nan 0.000 0.465 60 Y N 1.323 121.563 120.300 -0.100 0.000 2.404 60 Y HA 0.280 4.828 4.550 -0.002 0.000 0.344 60 Y C -0.517 175.354 175.900 -0.049 0.000 0.970 60 Y CA -1.114 56.930 58.100 -0.093 0.000 1.180 60 Y CB 1.336 39.748 38.460 -0.080 0.000 1.138 60 Y HN -0.005 nan 8.280 nan 0.000 0.510 61 L N 7.753 129.025 121.223 0.081 0.000 2.257 61 L HA 0.606 4.945 4.340 -0.002 0.000 0.290 61 L C -2.619 174.342 176.870 0.152 0.000 1.044 61 L CA -2.386 52.517 54.840 0.106 0.000 0.810 61 L CB 0.799 42.914 42.059 0.094 0.000 1.193 61 L HN 0.274 nan 8.230 nan 0.000 0.425 62 P HA 0.181 nan 4.420 nan 0.000 0.271 62 P C -0.637 176.725 177.300 0.104 0.000 1.216 62 P CA -0.194 62.973 63.100 0.112 0.000 0.771 62 P CB 0.691 32.447 31.700 0.094 0.000 0.864 63 T N -1.221 113.387 114.554 0.091 0.000 2.880 63 T HA 0.227 4.575 4.350 -0.002 0.000 0.279 63 T C 0.923 175.664 174.700 0.069 0.000 0.990 63 T CA -0.464 61.671 62.100 0.059 0.000 0.938 63 T CB 0.252 69.131 68.868 0.019 0.000 1.206 63 T HN 0.380 nan 8.240 nan 0.000 0.573 64 D N -0.983 119.463 120.400 0.075 0.000 2.324 64 D HA -0.008 4.631 4.640 -0.002 0.000 0.235 64 D C 0.732 177.084 176.300 0.086 0.000 1.095 64 D CA -0.063 53.995 54.000 0.096 0.000 0.871 64 D CB -0.936 39.942 40.800 0.131 0.000 0.906 64 D HN 0.801 nan 8.370 nan 0.000 0.522 65 N N -2.242 116.498 118.700 0.068 0.000 2.143 65 N HA 0.245 4.984 4.740 -0.002 0.000 0.229 65 N C 1.326 176.868 175.510 0.053 0.000 1.294 65 N CA 0.075 53.159 53.050 0.056 0.000 0.883 65 N CB 1.156 39.669 38.487 0.044 0.000 1.148 65 N HN 0.053 nan 8.380 nan 0.000 0.511 66 G N 0.425 109.260 108.800 0.059 0.000 2.313 66 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.215 66 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.215 66 G C -0.292 174.648 174.900 0.067 0.000 1.023 66 G CA -0.214 44.919 45.100 0.055 0.000 0.626 66 G HN 0.322 nan 8.290 nan 0.000 0.503 67 K N 1.012 121.470 120.400 0.097 0.000 2.350 67 K HA 0.539 4.858 4.320 -0.002 0.000 0.279 67 K C 0.422 177.111 176.600 0.147 0.000 1.027 67 K CA -0.203 56.184 56.287 0.166 0.000 0.969 67 K CB 0.917 33.583 32.500 0.277 0.000 0.954 67 K HN 0.278 nan 8.250 nan 0.000 0.474 68 L N 3.908 125.199 121.223 0.114 0.000 2.331 68 L HA 0.274 4.613 4.340 -0.002 0.000 0.278 68 L C -0.031 176.987 176.870 0.247 0.000 1.106 68 L CA -0.453 54.463 54.840 0.127 0.000 0.824 68 L CB 0.285 42.348 42.059 0.008 0.000 1.142 68 L HN 0.554 nan 8.230 nan 0.000 0.443 69 F N 2.730 122.715 119.950 0.059 0.000 2.421 69 F HA 0.164 4.690 4.527 -0.001 0.000 0.358 69 F C 0.804 176.634 175.800 0.050 0.000 1.115 69 F CA -0.488 57.515 58.000 0.004 0.000 1.160 69 F CB 1.111 40.051 39.000 -0.101 0.000 1.123 69 F HN 0.423 nan 8.300 nan 0.000 0.508 70 S N 5.547 121.184 115.700 -0.105 0.000 2.498 70 S HA 0.169 4.638 4.470 -0.002 0.000 0.314 70 S C 0.116 174.389 174.600 -0.545 0.000 1.141 70 S CA -0.014 58.021 58.200 -0.275 0.000 1.087 70 S CB 0.044 63.127 63.200 -0.194 0.000 1.178 70 S HN 0.930 nan 8.310 nan 0.000 0.533 71 T N 3.282 117.418 114.554 -0.696 0.000 2.541 71 T HA 0.908 5.256 4.350 -0.002 0.000 0.222 71 T C 0.365 174.790 174.700 -0.459 0.000 0.819 71 T CA 0.451 62.166 62.100 -0.641 0.000 1.203 71 T CB 0.820 69.163 68.868 -0.875 0.000 1.640 71 T HN 1.071 nan 8.240 nan 0.000 0.507 72 G N 0.501 109.070 108.800 -0.385 0.000 2.302 72 G HA2 0.106 4.065 3.960 -0.002 0.000 0.276 72 G HA3 0.106 4.065 3.960 -0.002 0.000 0.276 72 G C -1.413 173.296 174.900 -0.317 0.000 1.316 72 G CA -0.744 44.136 45.100 -0.366 0.000 0.988 72 G HN 0.884 nan 8.290 nan 0.000 0.479 73 N N 0.408 118.901 118.700 -0.344 0.000 2.518 73 N HA 0.345 5.084 4.740 -0.002 0.000 0.266 73 N C -0.141 175.301 175.510 -0.112 0.000 1.196 73 N CA -0.402 52.512 53.050 -0.226 0.000 0.947 73 N CB 0.462 38.757 38.487 -0.319 0.000 1.098 73 N HN 0.540 nan 8.380 nan 0.000 0.450 74 H N 3.487 122.477 119.070 -0.133 0.000 2.800 74 H HA 0.101 4.656 4.556 -0.002 0.000 0.291 74 H C -1.807 173.443 175.328 -0.131 0.000 1.076 74 H CA -1.863 54.088 56.048 -0.161 0.000 1.452 74 H CB 1.162 30.868 29.762 -0.094 0.000 1.461 74 H HN 0.537 nan 8.280 nan 0.000 0.488 75 P HA -0.180 nan 4.420 nan 0.000 0.215 75 P C 1.732 178.920 177.300 -0.188 0.000 1.153 75 P CA 0.592 63.385 63.100 -0.512 0.000 0.853 75 P CB 0.481 31.685 31.700 -0.827 0.000 0.788 76 I N 0.174 120.752 120.570 0.012 0.000 2.142 76 I HA -0.204 3.965 4.170 -0.002 0.000 0.240 76 I C 2.055 178.264 176.117 0.153 0.000 1.078 76 I CA 1.528 62.894 61.300 0.110 0.000 1.343 76 I CB -1.737 36.372 38.000 0.182 0.000 1.046 76 I HN 0.093 nan 8.210 nan 0.000 0.405 77 E N -0.407 119.926 120.200 0.223 0.000 2.265 77 E HA -0.212 4.137 4.350 -0.002 0.000 0.196 77 E C 2.006 178.780 176.600 0.290 0.000 0.996 77 E CA 1.653 58.139 56.400 0.144 0.000 0.832 77 E CB -0.035 29.691 29.700 0.043 0.000 0.756 77 E HN 0.566 nan 8.360 nan 0.000 0.491 78 T N -1.577 113.148 114.554 0.285 0.000 3.000 78 T HA 0.111 4.460 4.350 -0.002 0.000 0.248 78 T C 1.765 176.686 174.700 0.368 0.000 1.034 78 T CA -0.140 62.229 62.100 0.450 0.000 1.060 78 T CB 0.104 69.190 68.868 0.364 0.000 0.983 78 T HN 0.015 nan 8.240 nan 0.000 0.482 79 L N 0.235 121.598 121.223 0.233 0.000 2.095 79 L HA 0.180 4.519 4.340 -0.002 0.000 0.204 79 L C 2.466 179.504 176.870 0.279 0.000 1.080 79 L CA 0.540 55.570 54.840 0.317 0.000 0.759 79 L CB -0.453 41.742 42.059 0.226 0.000 0.914 79 L HN 0.223 nan 8.230 nan 0.000 0.439 80 L N 0.143 121.462 121.223 0.161 0.000 1.994 80 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 80 L C -0.288 176.702 176.870 0.201 0.000 1.071 80 L CA 2.258 57.172 54.840 0.124 0.000 0.745 80 L CB -1.783 40.339 42.059 0.104 0.000 0.892 80 L HN 0.120 nan 8.230 nan 0.000 0.431 81 P HA -0.144 nan 4.420 nan 0.000 0.217 81 P C 1.983 179.282 177.300 -0.003 0.000 1.150 81 P CA 1.287 64.407 63.100 0.034 0.000 0.832 81 P CB 0.047 31.622 31.700 -0.208 0.000 0.787 82 L N -3.075 118.169 121.223 0.036 0.000 2.376 82 L HA -0.113 4.226 4.340 -0.002 0.000 0.219 82 L C 2.384 179.405 176.870 0.251 0.000 1.133 82 L CA 0.914 55.840 54.840 0.144 0.000 0.816 82 L CB -0.582 41.567 42.059 0.151 0.000 0.933 82 L HN -0.011 nan 8.230 nan 0.000 0.449 83 Y N -0.242 119.992 120.300 -0.110 0.000 2.153 83 Y HA -0.235 4.314 4.550 -0.002 0.000 0.289 83 Y C 2.893 178.688 175.900 -0.175 0.000 1.127 83 Y CA 1.539 59.317 58.100 -0.537 0.000 1.131 83 Y CB -0.002 38.081 38.460 -0.629 0.000 0.995 83 Y HN 0.147 nan 8.280 nan 0.000 0.505 84 H N 0.118 119.245 119.070 0.095 0.000 2.289 84 H HA -0.199 4.356 4.556 -0.002 0.000 0.296 84 H C 2.299 177.674 175.328 0.079 0.000 1.091 84 H CA 2.240 58.376 56.048 0.145 0.000 1.274 84 H CB -0.526 29.343 29.762 0.178 0.000 1.364 84 H HN 0.378 nan 8.280 nan 0.000 0.490 85 L N -0.081 121.257 121.223 0.191 0.000 2.201 85 L HA -0.171 4.167 4.340 -0.002 0.000 0.212 85 L C 2.736 179.753 176.870 0.245 0.000 1.105 85 L CA 0.886 55.834 54.840 0.182 0.000 0.775 85 L CB -0.491 41.635 42.059 0.112 0.000 0.913 85 L HN 0.385 nan 8.230 nan 0.000 0.440 86 H N 0.491 119.633 119.070 0.120 0.000 2.326 86 H HA -0.124 4.431 4.556 -0.002 0.000 0.301 86 H C 2.136 177.467 175.328 0.006 0.000 1.081 86 H CA 1.590 57.701 56.048 0.105 0.000 1.334 86 H CB 0.304 30.154 29.762 0.147 0.000 1.385 86 H HN 0.301 nan 8.280 nan 0.000 0.504 87 A N 1.185 124.041 122.820 0.061 0.000 1.940 87 A HA -0.099 4.220 4.320 -0.002 0.000 0.219 87 A C 2.577 180.196 177.584 0.059 0.000 1.176 87 A CA 1.758 53.826 52.037 0.052 0.000 0.631 87 A CB -0.962 18.084 19.000 0.077 0.000 0.814 87 A HN 0.566 nan 8.150 nan 0.000 0.446 88 A N -2.247 120.580 122.820 0.011 0.000 2.209 88 A HA 0.383 4.702 4.320 -0.002 0.000 0.212 88 A C 1.814 179.235 177.584 -0.272 0.000 1.158 88 A CA 1.426 53.377 52.037 -0.145 0.000 0.742 88 A CB -0.707 18.134 19.000 -0.265 0.000 0.790 88 A HN 1.864 nan 8.150 nan 0.000 0.472 89 G N -2.526 106.100 108.800 -0.289 0.000 2.192 89 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.193 89 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.193 89 G C -0.071 174.571 174.900 -0.430 0.000 0.999 89 G CA -0.183 44.674 45.100 -0.405 0.000 0.659 89 G HN 0.345 nan 8.290 nan 0.000 0.503 90 F N 1.872 121.810 119.950 -0.021 0.000 2.391 90 F HA 0.689 5.215 4.527 -0.002 0.000 0.359 90 F C 0.758 176.597 175.800 0.066 0.000 1.122 90 F CA -0.840 57.178 58.000 0.030 0.000 1.120 90 F CB 1.270 40.263 39.000 -0.011 0.000 1.142 90 F HN 0.002 nan 8.300 nan 0.000 0.483 91 E N 2.785 123.106 120.200 0.203 0.000 2.342 91 E HA 0.461 4.810 4.350 -0.002 0.000 0.257 91 E C -0.754 175.990 176.600 0.239 0.000 1.150 91 E CA -0.259 56.232 56.400 0.152 0.000 0.926 91 E CB 0.786 30.497 29.700 0.019 0.000 1.074 91 E HN 0.388 nan 8.360 nan 0.000 0.449 92 F N -1.237 118.776 119.950 0.105 0.000 2.631 92 F HA 0.721 5.247 4.527 -0.002 0.000 0.328 92 F C -0.685 175.133 175.800 0.030 0.000 1.067 92 F CA -1.034 57.022 58.000 0.093 0.000 0.969 92 F CB 1.376 40.431 39.000 0.090 0.000 1.332 92 F HN 0.279 nan 8.300 nan 0.000 0.490 93 E N 1.341 121.750 120.200 0.349 0.000 2.291 93 E HA 0.540 4.889 4.350 -0.002 0.000 0.276 93 E C -1.792 174.908 176.600 0.166 0.000 0.896 93 E CA -0.870 55.638 56.400 0.179 0.000 0.774 93 E CB 2.616 32.436 29.700 0.201 0.000 1.227 93 E HN 0.655 nan 8.360 nan 0.000 0.413 94 V N 1.819 121.767 119.914 0.057 0.000 2.644 94 V HA 0.818 4.937 4.120 -0.002 0.000 0.295 94 V C 0.012 176.099 176.094 -0.012 0.000 1.053 94 V CA -0.458 61.833 62.300 -0.014 0.000 0.987 94 V CB 1.298 33.036 31.823 -0.141 0.000 1.006 94 V HN 0.739 nan 8.190 nan 0.000 0.472 95 A N 2.665 125.473 122.820 -0.021 0.000 2.455 95 A HA 0.846 5.165 4.320 -0.002 0.000 0.300 95 A C -0.247 177.316 177.584 -0.036 0.000 1.040 95 A CA -0.270 51.748 52.037 -0.032 0.000 0.697 95 A CB 1.995 20.962 19.000 -0.056 0.000 1.265 95 A HN 0.995 nan 8.150 nan 0.000 0.407 96 T N -0.610 113.924 114.554 -0.032 0.000 2.942 96 T HA 0.595 4.944 4.350 -0.002 0.000 0.289 96 T C 1.036 175.715 174.700 -0.034 0.000 1.044 96 T CA -0.527 61.549 62.100 -0.039 0.000 1.023 96 T CB 0.802 69.645 68.868 -0.041 0.000 1.123 96 T HN 0.352 nan 8.240 nan 0.000 0.512 97 I N 1.347 121.897 120.570 -0.033 0.000 2.208 97 I HA -0.200 3.969 4.170 -0.002 0.000 0.245 97 I C 2.749 178.855 176.117 -0.019 0.000 1.097 97 I CA 2.095 63.380 61.300 -0.024 0.000 1.363 97 I CB -0.245 37.744 38.000 -0.019 0.000 1.051 97 I HN 0.888 nan 8.210 nan 0.000 0.413 98 S N -0.653 115.036 115.700 -0.019 0.000 2.486 98 S HA 0.258 4.727 4.470 -0.002 0.000 0.220 98 S C 1.731 176.324 174.600 -0.012 0.000 1.011 98 S CA 0.384 58.576 58.200 -0.013 0.000 0.921 98 S CB 0.675 63.868 63.200 -0.012 0.000 0.785 98 S HN 0.589 nan 8.310 nan 0.000 0.517 99 G N 0.991 109.782 108.800 -0.014 0.000 2.175 99 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.244 99 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.244 99 G C -0.002 174.894 174.900 -0.006 0.000 0.982 99 G CA 0.168 45.263 45.100 -0.010 0.000 0.641 99 G HN 0.510 nan 8.290 nan 0.000 0.527 100 L N 1.618 122.836 121.223 -0.009 0.000 2.452 100 L HA 0.444 4.783 4.340 -0.002 0.000 0.267 100 L C 1.810 178.676 176.870 -0.007 0.000 1.188 100 L CA -0.275 54.562 54.840 -0.006 0.000 0.821 100 L CB 0.716 42.770 42.059 -0.009 0.000 1.102 100 L HN 0.563 nan 8.230 nan 0.000 0.470 101 M N 0.686 120.289 119.600 0.005 0.000 2.252 101 M HA 0.094 4.573 4.480 -0.002 0.000 0.321 101 M C -0.017 176.272 176.300 -0.018 0.000 1.070 101 M CA 0.151 55.463 55.300 0.019 0.000 1.143 101 M CB 0.189 32.817 32.600 0.046 0.000 1.498 101 M HN 0.437 nan 8.290 nan 0.000 0.445 102 T N 3.623 118.168 114.554 -0.016 0.000 2.940 102 T HA 0.182 4.531 4.350 -0.002 0.000 0.309 102 T C -0.076 174.466 174.700 -0.263 0.000 1.056 102 T CA -0.237 61.763 62.100 -0.166 0.000 1.137 102 T CB 0.217 68.984 68.868 -0.168 0.000 0.976 102 T HN 0.492 nan 8.240 nan 0.000 0.547 103 K N 3.332 123.496 120.400 -0.394 0.000 2.425 103 K HA 0.370 4.689 4.320 -0.002 0.000 0.259 103 K C -0.893 175.373 176.600 -0.556 0.000 0.978 103 K CA -0.258 55.818 56.287 -0.352 0.000 0.883 103 K CB 1.316 33.657 32.500 -0.265 0.000 1.110 103 K HN 0.503 nan 8.250 nan 0.000 0.436 104 F N 0.763 120.400 119.950 -0.523 0.000 2.440 104 F HA 0.196 4.722 4.527 -0.002 0.000 0.328 104 F C 0.974 176.163 175.800 -1.018 0.000 1.070 104 F CA -0.808 56.668 58.000 -0.873 0.000 1.011 104 F CB 1.552 39.766 39.000 -1.311 0.000 1.226 104 F HN 0.359 nan 8.300 nan 0.000 0.491 105 E N 2.200 121.925 120.200 -0.792 0.000 1.856 105 E HA 0.035 4.384 4.350 -0.002 0.000 0.263 105 E C -0.190 175.669 176.600 -1.236 0.000 1.137 105 E CA -0.053 55.600 56.400 -1.244 0.000 1.007 105 E CB 0.045 28.748 29.700 -1.662 0.000 1.117 105 E HN 0.577 nan 8.360 nan 0.000 0.438 106 Y N 0.795 120.691 120.300 -0.673 0.000 2.483 106 Y HA -0.214 4.335 4.550 -0.002 0.000 0.291 106 Y C 1.826 177.478 175.900 -0.415 0.000 1.143 106 Y CA 0.712 58.516 58.100 -0.494 0.000 1.289 106 Y CB -0.221 38.056 38.460 -0.304 0.000 0.983 106 Y HN 0.663 nan 8.280 nan 0.000 0.556 107 W N -1.566 119.651 121.300 -0.138 0.000 2.699 107 W HA 0.240 4.899 4.660 -0.002 0.000 0.249 107 W C 1.311 177.740 176.519 -0.150 0.000 1.280 107 W CA 0.758 58.005 57.345 -0.164 0.000 1.345 107 W CB -0.669 28.677 29.460 -0.190 0.000 1.128 107 W HN 0.089 nan 8.180 nan 0.000 0.642 108 A N 0.434 123.065 122.820 -0.316 0.000 2.390 108 A HA 0.242 4.561 4.320 -0.002 0.000 0.232 108 A C 0.956 178.315 177.584 -0.375 0.000 1.233 108 A CA -0.385 51.467 52.037 -0.309 0.000 0.907 108 A CB -0.348 18.196 19.000 -0.760 0.000 0.967 108 A HN 0.105 nan 8.150 nan 0.000 0.512 116 V N 0.826 120.652 119.914 -0.146 0.000 2.446 116 V HA 0.157 4.276 4.120 -0.002 0.000 0.244 116 V C 2.537 178.702 176.094 0.119 0.000 1.039 116 V CA 2.202 64.461 62.300 -0.069 0.000 1.045 116 V CB -0.448 nan 31.823 nan 0.000 0.681 116 V HN 0.532 nan 8.190 nan 0.000 0.459 117 M N -0.072 119.562 119.600 0.057 0.000 2.108 117 M HA -0.094 4.385 4.480 -0.002 0.000 0.261 117 M C 0.378 176.778 176.300 0.167 0.000 1.066 117 M CA 2.237 57.592 55.300 0.091 0.000 1.107 117 M CB -1.899 30.718 32.600 0.029 0.000 1.356 117 M HN 0.372 nan 8.290 nan 0.000 0.406 118 P HA -0.146 nan 4.420 nan 0.000 0.216 118 P C 1.625 179.041 177.300 0.194 0.000 1.153 118 P CA 1.000 64.182 63.100 0.137 0.000 0.848 118 P CB -0.360 31.411 31.700 0.118 0.000 0.787 119 F N -0.243 119.792 119.950 0.141 0.000 2.095 119 F HA -0.204 4.322 4.527 -0.002 0.000 0.298 119 F C 2.120 178.102 175.800 0.303 0.000 1.104 119 F CA 1.274 59.417 58.000 0.239 0.000 1.232 119 F CB -1.136 38.082 39.000 0.363 0.000 0.987 119 F HN -0.193 nan 8.300 nan 0.000 0.475 120 F N 1.401 121.408 119.950 0.094 0.000 2.069 120 F HA -0.199 4.327 4.527 -0.002 0.000 0.298 120 F C 2.412 178.219 175.800 0.012 0.000 1.113 120 F CA 2.117 60.123 58.000 0.010 0.000 1.214 120 F CB -0.698 38.283 39.000 -0.031 0.000 0.978 120 F HN -0.088 nan 8.300 nan 0.000 0.474 121 E N 0.443 120.652 120.200 0.015 0.000 2.070 121 E HA -0.274 4.075 4.350 -0.002 0.000 0.197 121 E C 2.171 178.654 176.600 -0.195 0.000 1.004 121 E CA 1.715 58.056 56.400 -0.098 0.000 0.805 121 E CB -0.675 29.040 29.700 0.026 0.000 0.744 121 E HN 0.605 nan 8.360 nan 0.000 0.451 122 Q N -1.058 118.610 119.800 -0.221 0.000 2.437 122 Q HA -0.086 4.253 4.340 -0.002 0.000 0.210 122 Q C 0.869 176.573 176.000 -0.493 0.000 0.972 122 Q CA 0.897 56.487 55.803 -0.355 0.000 0.903 122 Q CB 0.009 28.489 28.738 -0.431 0.000 0.967 122 Q HN 0.476 nan 8.270 nan 0.000 0.486 123 H N -1.742 117.185 119.070 -0.238 0.000 3.233 123 H HA 0.088 4.642 4.556 -0.002 0.000 0.263 123 H C 1.369 176.619 175.328 -0.129 0.000 1.168 123 H CA -0.149 55.774 56.048 -0.209 0.000 1.159 123 H CB 0.591 30.209 29.762 -0.240 0.000 1.593 123 H HN 0.077 nan 8.280 nan 0.000 0.580 124 K N 0.913 121.179 120.400 -0.223 0.000 2.173 124 K HA -0.194 4.125 4.320 -0.002 0.000 0.207 124 K C 2.021 178.620 176.600 -0.002 0.000 1.046 124 K CA 1.897 57.999 56.287 -0.307 0.000 0.929 124 K CB -0.191 31.946 32.500 -0.604 0.000 0.720 124 K HN 0.156 nan 8.250 nan 0.000 0.453 125 S N 0.829 116.512 115.700 -0.028 0.000 2.419 125 S HA -0.097 4.372 4.470 -0.002 0.000 0.233 125 S C 1.948 176.556 174.600 0.013 0.000 1.016 125 S CA 0.832 59.030 58.200 -0.003 0.000 0.974 125 S CB -0.299 62.884 63.200 -0.029 0.000 0.786 125 S HN 0.436 nan 8.310 nan 0.000 0.492 126 L N -0.677 120.543 121.223 -0.004 0.000 2.072 126 L HA 0.086 4.425 4.340 -0.002 0.000 0.205 126 L C 2.198 179.027 176.870 -0.069 0.000 1.079 126 L CA 1.200 55.990 54.840 -0.083 0.000 0.752 126 L CB -0.514 41.420 42.059 -0.207 0.000 0.906 126 L HN 0.296 nan 8.230 nan 0.000 0.436 127 F N -0.489 119.556 119.950 0.159 0.000 2.325 127 F HA -0.052 4.474 4.527 -0.002 0.000 0.299 127 F C 2.673 178.517 175.800 0.074 0.000 1.090 127 F CA 0.828 58.913 58.000 0.142 0.000 1.392 127 F CB -0.325 38.845 39.000 0.283 0.000 1.053 127 F HN -0.109 nan 8.300 nan 0.000 0.521 128 R N 0.267 120.903 120.500 0.227 0.000 2.075 128 R HA -0.020 4.319 4.340 -0.002 0.000 0.226 128 R C -0.122 176.226 176.300 0.079 0.000 1.114 128 R CA 1.207 57.392 56.100 0.142 0.000 0.972 128 R CB -0.452 29.911 30.300 0.104 0.000 0.869 128 R HN 0.272 nan 8.270 nan 0.000 0.437 129 N N 1.190 119.921 118.700 0.052 0.000 2.886 129 N HA 0.189 4.928 4.740 -0.002 0.000 0.285 129 N C -2.608 172.909 175.510 0.011 0.000 1.706 129 N CA -1.040 52.025 53.050 0.024 0.000 0.904 129 N CB 1.209 39.703 38.487 0.013 0.000 1.224 129 N HN 0.109 nan 8.380 nan 0.000 0.488 130 P HA 0.175 nan 4.420 nan 0.000 0.276 130 P C -0.259 177.039 177.300 -0.004 0.000 1.252 130 P CA -0.393 62.706 63.100 -0.001 0.000 0.802 130 P CB 1.320 33.021 31.700 0.003 0.000 1.035 131 K N 0.698 121.095 120.400 -0.006 0.000 2.180 131 K HA 0.162 4.481 4.320 -0.002 0.000 0.251 131 K C 0.394 176.985 176.600 -0.015 0.000 1.014 131 K CA -0.327 55.956 56.287 -0.007 0.000 0.913 131 K CB 0.518 33.017 32.500 -0.000 0.000 1.008 131 K HN 0.411 nan 8.250 nan 0.000 0.490 132 K N 1.400 121.791 120.400 -0.016 0.000 2.234 132 K HA 0.016 4.335 4.320 -0.002 0.000 0.282 132 K C 1.199 177.781 176.600 -0.029 0.000 1.039 132 K CA -0.300 55.975 56.287 -0.020 0.000 0.928 132 K CB 0.648 33.139 32.500 -0.016 0.000 1.039 132 K HN 0.331 nan 8.250 nan 0.000 0.470 133 L N 5.085 126.287 121.223 -0.035 0.000 1.990 133 L HA -0.199 4.140 4.340 -0.002 0.000 0.213 133 L C 2.013 178.854 176.870 -0.048 0.000 1.072 133 L CA 2.514 57.325 54.840 -0.048 0.000 0.755 133 L CB -0.778 41.256 42.059 -0.042 0.000 0.889 133 L HN 0.916 nan 8.230 nan 0.000 0.432 134 A N -1.181 121.619 122.820 -0.033 0.000 1.978 134 A HA -0.246 4.072 4.320 -0.002 0.000 0.220 134 A C 1.960 179.523 177.584 -0.034 0.000 1.170 134 A CA 2.008 54.027 52.037 -0.029 0.000 0.636 134 A CB -0.775 18.214 19.000 -0.018 0.000 0.810 134 A HN 0.558 nan 8.150 nan 0.000 0.448 135 D N -0.521 119.860 120.400 -0.031 0.000 2.149 135 D HA -0.059 4.580 4.640 -0.002 0.000 0.201 135 D C 2.024 178.301 176.300 -0.037 0.000 0.972 135 D CA 1.321 55.304 54.000 -0.028 0.000 0.835 135 D CB -0.276 40.513 40.800 -0.019 0.000 0.966 135 D HN 0.251 nan 8.370 nan 0.000 0.476 136 V N 0.484 120.369 119.914 -0.049 0.000 2.548 136 V HA -0.148 3.971 4.120 -0.002 0.000 0.249 136 V C 2.560 178.581 176.094 -0.120 0.000 1.055 136 V CA 0.785 63.047 62.300 -0.063 0.000 1.065 136 V CB -0.335 31.437 31.823 -0.084 0.000 0.681 136 V HN 0.049 nan 8.190 nan 0.000 0.462 137 V N 0.654 120.497 119.914 -0.119 0.000 2.307 137 V HA -0.179 3.940 4.120 -0.002 0.000 0.245 137 V C 2.564 178.593 176.094 -0.109 0.000 1.045 137 V CA 1.884 64.102 62.300 -0.137 0.000 1.024 137 V CB -1.023 30.753 31.823 -0.078 0.000 0.651 137 V HN 0.551 nan 8.190 nan 0.000 0.449 138 A N -1.240 121.540 122.820 -0.066 0.000 2.248 138 A HA -0.036 4.282 4.320 -0.002 0.000 0.210 138 A C 2.197 179.753 177.584 -0.046 0.000 1.174 138 A CA 1.458 53.470 52.037 -0.043 0.000 0.750 138 A CB -0.301 18.684 19.000 -0.026 0.000 0.780 138 A HN 0.450 nan 8.150 nan 0.000 0.478 139 S N -1.049 114.607 115.700 -0.073 0.000 2.540 139 S HA 0.328 4.797 4.470 -0.002 0.000 0.222 139 S C 0.370 174.911 174.600 -0.097 0.000 1.008 139 S CA -0.427 57.736 58.200 -0.063 0.000 0.939 139 S CB -0.052 63.119 63.200 -0.048 0.000 0.865 139 S HN 0.474 nan 8.310 nan 0.000 0.499 140 L N 3.923 125.032 121.223 -0.189 0.000 2.380 140 L HA 0.375 4.714 4.340 -0.002 0.000 0.273 140 L C 0.394 177.223 176.870 -0.067 0.000 1.138 140 L CA -0.065 54.563 54.840 -0.354 0.000 0.832 140 L CB 0.346 41.870 42.059 -0.892 0.000 1.124 140 L HN 0.418 nan 8.230 nan 0.000 0.454 141 N N 1.846 120.635 118.700 0.148 0.000 3.243 141 N HA 0.302 5.041 4.740 -0.002 0.000 0.280 141 N C 0.348 176.157 175.510 0.498 0.000 1.545 141 N CA -0.338 52.909 53.050 0.328 0.000 0.854 141 N CB 1.312 39.896 38.487 0.162 0.000 1.612 141 N HN 0.390 nan 8.380 nan 0.000 0.577 142 A N 0.204 123.196 122.820 0.286 0.000 1.948 142 A HA -0.209 4.110 4.320 -0.002 0.000 0.220 142 A C 1.208 178.908 177.584 0.194 0.000 1.177 142 A CA 1.998 54.145 52.037 0.182 0.000 0.636 142 A CB -0.734 18.322 19.000 0.093 0.000 0.815 142 A HN 0.709 nan 8.150 nan 0.000 0.449 143 D N -0.018 120.492 120.400 0.184 0.000 2.349 143 D HA 0.079 4.718 4.640 -0.002 0.000 0.215 143 D C 0.248 176.641 176.300 0.154 0.000 1.016 143 D CA 0.170 54.266 54.000 0.160 0.000 0.870 143 D CB -0.095 40.779 40.800 0.123 0.000 0.917 143 D HN 0.221 nan 8.370 nan 0.000 0.524 144 S N 1.103 116.931 115.700 0.214 0.000 2.593 144 S HA -0.073 4.396 4.470 -0.002 0.000 0.300 144 S C 0.559 175.179 174.600 0.033 0.000 1.267 144 S CA 0.238 58.520 58.200 0.137 0.000 1.065 144 S CB 0.388 63.694 63.200 0.176 0.000 0.807 144 S HN 0.125 nan 8.310 nan 0.000 0.499 145 E N 3.015 123.115 120.200 -0.166 0.000 1.972 145 E HA 0.147 4.496 4.350 -0.002 0.000 0.292 145 E C -1.404 174.956 176.600 -0.401 0.000 1.193 145 E CA 0.135 56.391 56.400 -0.241 0.000 1.228 145 E CB 0.093 29.779 29.700 -0.024 0.000 1.167 145 E HN 0.440 nan 8.360 nan 0.000 0.479 146 Y N -0.285 120.033 120.300 0.030 0.000 2.315 146 Y HA 0.321 4.870 4.550 -0.002 0.000 0.324 146 Y C 0.555 176.580 175.900 0.208 0.000 1.062 146 Y CA -0.965 57.249 58.100 0.190 0.000 1.159 146 Y CB 1.581 40.205 38.460 0.274 0.000 1.145 146 Y HN 0.343 nan 8.280 nan 0.000 0.442 147 A N 2.260 125.291 122.820 0.351 0.000 2.123 147 A HA 0.642 4.961 4.320 -0.002 0.000 0.214 147 A C 0.812 178.586 177.584 0.316 0.000 1.152 147 A CA 1.093 53.334 52.037 0.340 0.000 0.728 147 A CB 0.086 19.192 19.000 0.178 0.000 0.814 147 A HN 0.740 nan 8.150 nan 0.000 0.464 148 A N -1.031 121.958 122.820 0.282 0.000 2.612 148 A HA 0.659 4.978 4.320 -0.002 0.000 0.293 148 A C -1.246 176.484 177.584 0.244 0.000 1.075 148 A CA -0.432 51.756 52.037 0.251 0.000 0.680 148 A CB 0.681 19.761 19.000 0.132 0.000 1.279 148 A HN 0.160 nan 8.150 nan 0.000 0.411 149 I N 1.623 122.330 120.570 0.228 0.000 2.382 149 I HA 0.372 4.540 4.170 -0.002 0.000 0.286 149 I C -1.267 175.010 176.117 0.267 0.000 1.002 149 I CA -0.299 61.117 61.300 0.193 0.000 1.135 149 I CB 1.411 39.512 38.000 0.167 0.000 1.288 149 I HN 0.642 nan 8.210 nan 0.000 0.448 150 F N 8.166 128.161 119.950 0.075 0.000 2.436 150 F HA 0.552 5.078 4.527 -0.002 0.000 0.340 150 F C -0.664 175.175 175.800 0.065 0.000 1.113 150 F CA -0.962 57.083 58.000 0.076 0.000 1.022 150 F CB 1.411 40.449 39.000 0.062 0.000 1.128 150 F HN 0.027 nan 8.300 nan 0.000 0.466 151 V N 8.531 128.211 119.914 -0.390 0.000 2.327 151 V HA 0.307 4.426 4.120 -0.002 0.000 0.272 151 V C -2.197 173.474 176.094 -0.704 0.000 1.019 151 V CA -1.656 60.354 62.300 -0.482 0.000 0.814 151 V CB 0.899 32.608 31.823 -0.189 0.000 1.040 151 V HN 0.617 nan 8.190 nan 0.000 0.440 152 P HA 0.169 nan 4.420 nan 0.000 0.269 152 P C 0.521 177.661 177.300 -0.266 0.000 1.215 152 P CA 0.496 63.247 63.100 -0.581 0.000 0.780 152 P CB 1.334 32.799 31.700 -0.393 0.000 0.898 153 G N 0.536 109.263 108.800 -0.122 0.000 2.624 153 G HA2 0.538 4.497 3.960 -0.002 0.000 0.217 153 G HA3 0.538 4.497 3.960 -0.002 0.000 0.217 153 G C 0.176 175.036 174.900 -0.068 0.000 1.506 153 G CA -0.181 44.864 45.100 -0.091 0.000 1.072 153 G HN 0.855 nan 8.290 nan 0.000 0.568 154 G N -2.812 105.969 108.800 -0.031 0.000 2.721 154 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.686 154 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.686 154 G C 0.353 175.117 174.900 -0.226 0.000 1.236 154 G CA 0.190 45.268 45.100 -0.036 0.000 0.786 154 G HN 0.818 nan 8.290 nan 0.000 0.616 155 H N 1.239 120.109 119.070 -0.334 0.000 2.545 155 H HA -0.038 4.516 4.556 -0.002 0.000 0.282 155 H C 2.707 177.860 175.328 -0.291 0.000 1.020 155 H CA 1.309 57.099 56.048 -0.429 0.000 1.243 155 H CB 0.128 29.761 29.762 -0.215 0.000 1.377 155 H HN 0.738 nan 8.280 nan 0.000 0.581 156 G N 1.040 109.740 108.800 -0.166 0.000 2.442 156 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.219 156 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.219 156 G C 1.928 176.728 174.900 -0.167 0.000 1.141 156 G CA 0.714 45.702 45.100 -0.188 0.000 0.763 156 G HN 0.441 nan 8.290 nan 0.000 0.554 157 A N 0.263 122.966 122.820 -0.194 0.000 2.131 157 A HA 0.150 4.469 4.320 -0.002 0.000 0.220 157 A C 2.250 179.746 177.584 -0.146 0.000 1.158 157 A CA 0.856 52.783 52.037 -0.183 0.000 0.665 157 A CB -0.254 18.613 19.000 -0.220 0.000 0.795 157 A HN 0.398 nan 8.150 nan 0.000 0.460 158 L N -0.745 120.388 121.223 -0.150 0.000 2.395 158 L HA 0.129 4.468 4.340 -0.002 0.000 0.218 158 L C 0.034 176.958 176.870 0.089 0.000 1.130 158 L CA 0.172 54.978 54.840 -0.056 0.000 0.826 158 L CB -0.186 41.768 42.059 -0.175 0.000 0.941 158 L HN 0.284 nan 8.230 nan 0.000 0.451 159 I N 0.096 120.679 120.570 0.021 0.000 2.291 159 I HA 0.308 4.477 4.170 -0.002 0.000 0.290 159 I C 1.180 177.312 176.117 0.026 0.000 1.050 159 I CA 0.087 61.415 61.300 0.047 0.000 1.245 159 I CB 0.827 38.831 38.000 0.007 0.000 1.405 159 I HN 0.197 nan 8.210 nan 0.000 0.478 160 G N 4.969 113.801 108.800 0.053 0.000 3.757 160 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.215 160 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.215 160 G C 0.882 175.798 174.900 0.027 0.000 1.411 160 G CA 0.213 45.330 45.100 0.028 0.000 0.896 160 G HN 0.483 nan 8.290 nan 0.000 0.581 161 L N 1.579 122.808 121.223 0.011 0.000 2.034 161 L HA -0.149 4.190 4.340 -0.002 0.000 0.217 161 L C 0.211 177.105 176.870 0.039 0.000 1.077 161 L CA 2.716 57.560 54.840 0.008 0.000 0.769 161 L CB -1.912 40.129 42.059 -0.030 0.000 0.890 161 L HN 0.332 nan 8.230 nan 0.000 0.435 162 P HA -0.163 nan 4.420 nan 0.000 0.221 162 P C 0.544 177.870 177.300 0.042 0.000 1.145 162 P CA 1.339 64.493 63.100 0.089 0.000 0.795 162 P CB -0.039 31.769 31.700 0.179 0.000 0.775 163 E N -1.944 118.277 120.200 0.035 0.000 3.306 163 E HA 0.209 4.558 4.350 -0.002 0.000 0.197 163 E C -0.516 176.112 176.600 0.046 0.000 0.980 163 E CA -0.275 56.149 56.400 0.039 0.000 1.259 163 E CB 0.116 29.825 29.700 0.015 0.000 1.112 163 E HN -0.166 nan 8.360 nan 0.000 0.458 164 S N 1.001 116.727 115.700 0.044 0.000 2.438 164 S HA 0.098 4.566 4.470 -0.002 0.000 0.293 164 S C 1.014 175.640 174.600 0.044 0.000 1.141 164 S CA -0.322 57.899 58.200 0.035 0.000 1.080 164 S CB 1.512 64.725 63.200 0.022 0.000 0.978 164 S HN 0.307 nan 8.310 nan 0.000 0.479 165 Q N 2.824 122.647 119.800 0.038 0.000 2.096 165 Q HA -0.153 4.186 4.340 -0.002 0.000 0.204 165 Q C 0.836 176.857 176.000 0.034 0.000 0.982 165 Q CA 1.921 57.748 55.803 0.040 0.000 0.850 165 Q CB -0.018 28.735 28.738 0.025 0.000 0.901 165 Q HN 0.768 nan 8.270 nan 0.000 0.422 166 D N -0.397 120.015 120.400 0.021 0.000 2.117 166 D HA -0.119 4.520 4.640 -0.002 0.000 0.198 166 D C 1.953 178.263 176.300 0.017 0.000 0.982 166 D CA 0.804 54.810 54.000 0.010 0.000 0.828 166 D CB -0.066 40.731 40.800 -0.005 0.000 0.967 166 D HN 0.091 nan 8.370 nan 0.000 0.464 167 V N 1.686 121.615 119.914 0.024 0.000 2.490 167 V HA -0.238 3.881 4.120 -0.002 0.000 0.250 167 V C 2.538 178.671 176.094 0.064 0.000 1.061 167 V CA 1.719 64.041 62.300 0.037 0.000 1.064 167 V CB -0.580 31.266 31.823 0.038 0.000 0.670 167 V HN 0.169 nan 8.190 nan 0.000 0.461 168 A N -0.116 122.743 122.820 0.066 0.000 1.855 168 A HA -0.105 4.214 4.320 -0.002 0.000 0.215 168 A C 2.432 180.060 177.584 0.074 0.000 1.191 168 A CA 2.014 54.095 52.037 0.074 0.000 0.613 168 A CB -0.836 18.208 19.000 0.074 0.000 0.829 168 A HN 0.565 nan 8.150 nan 0.000 0.442 169 A N -0.197 122.663 122.820 0.067 0.000 1.933 169 A HA 0.171 4.490 4.320 -0.002 0.000 0.218 169 A C 2.495 180.148 177.584 0.114 0.000 1.175 169 A CA 2.081 54.166 52.037 0.079 0.000 0.628 169 A CB -1.010 18.021 19.000 0.053 0.000 0.814 169 A HN 1.049 nan 8.150 nan 0.000 0.444 170 A N -0.038 122.830 122.820 0.080 0.000 1.883 170 A HA -0.094 4.225 4.320 -0.002 0.000 0.217 170 A C 2.190 179.895 177.584 0.201 0.000 1.186 170 A CA 1.600 53.697 52.037 0.099 0.000 0.624 170 A CB -0.674 18.338 19.000 0.019 0.000 0.822 170 A HN 0.479 nan 8.150 nan 0.000 0.444 171 L N -0.849 120.453 121.223 0.132 0.000 2.017 171 L HA -0.240 4.099 4.340 -0.002 0.000 0.208 171 L C 2.977 179.889 176.870 0.069 0.000 1.073 171 L CA 1.363 56.260 54.840 0.095 0.000 0.745 171 L CB -0.730 41.366 42.059 0.062 0.000 0.894 171 L HN 0.437 nan 8.230 nan 0.000 0.432 172 Q N -0.659 119.191 119.800 0.082 0.000 2.062 172 Q HA -0.305 4.034 4.340 -0.002 0.000 0.209 172 Q C 1.975 178.028 176.000 0.088 0.000 0.996 172 Q CA 2.493 58.334 55.803 0.063 0.000 0.859 172 Q CB -0.645 28.141 28.738 0.081 0.000 0.920 172 Q HN 0.646 nan 8.270 nan 0.000 0.415 173 W N 1.084 122.376 121.300 -0.014 0.000 2.342 173 W HA -0.198 4.460 4.660 -0.002 0.000 0.297 173 W C 2.258 178.770 176.519 -0.012 0.000 1.213 173 W CA 2.241 59.583 57.345 -0.005 0.000 1.251 173 W CB -0.325 29.139 29.460 0.008 0.000 1.136 173 W HN 0.159 nan 8.180 nan 0.000 0.526 174 A N 0.564 123.394 122.820 0.015 0.000 1.858 174 A HA -0.196 4.123 4.320 -0.002 0.000 0.216 174 A C 1.978 179.362 177.584 -0.334 0.000 1.190 174 A CA 2.251 54.142 52.037 -0.243 0.000 0.617 174 A CB -1.083 17.938 19.000 0.035 0.000 0.827 174 A HN 0.372 nan 8.150 nan 0.000 0.443 175 I N -0.387 120.056 120.570 -0.213 0.000 2.179 175 I HA -0.259 3.909 4.170 -0.002 0.000 0.242 175 I C 2.482 178.474 176.117 -0.209 0.000 1.088 175 I CA 1.922 63.098 61.300 -0.206 0.000 1.357 175 I CB -0.212 37.688 38.000 -0.168 0.000 1.051 175 I HN 0.380 nan 8.210 nan 0.000 0.409 176 K N 0.875 121.155 120.400 -0.200 0.000 2.103 176 K HA -0.181 4.138 4.320 -0.002 0.000 0.207 176 K C 1.326 177.778 176.600 -0.246 0.000 1.048 176 K CA 1.648 57.828 56.287 -0.178 0.000 0.930 176 K CB -0.031 32.393 32.500 -0.126 0.000 0.716 176 K HN 0.325 nan 8.250 nan 0.000 0.444 177 N N 1.241 119.690 118.700 -0.418 0.000 2.276 177 N HA -0.046 4.692 4.740 -0.002 0.000 0.212 177 N C -0.798 174.498 175.510 -0.358 0.000 1.127 177 N CA 0.374 53.169 53.050 -0.425 0.000 0.834 177 N CB 0.399 38.479 38.487 -0.678 0.000 1.014 177 N HN 0.211 nan 8.380 nan 0.000 0.491 178 D N 1.243 121.455 120.400 -0.313 0.000 2.697 178 D HA -0.163 4.475 4.640 -0.002 0.000 0.235 178 D C -0.426 175.672 176.300 -0.337 0.000 1.167 178 D CA 0.763 54.591 54.000 -0.287 0.000 0.656 178 D CB -0.291 40.369 40.800 -0.233 0.000 1.025 178 D HN 0.127 nan 8.370 nan 0.000 0.419 179 R N -0.096 120.198 120.500 -0.343 0.000 2.607 179 R HA 0.532 4.871 4.340 -0.002 0.000 0.261 179 R C 0.416 176.586 176.300 -0.216 0.000 1.051 179 R CA -0.610 55.346 56.100 -0.239 0.000 1.110 179 R CB 0.129 30.311 30.300 -0.196 0.000 1.158 179 R HN 0.063 nan 8.270 nan 0.000 0.543 180 F N -0.103 119.820 119.950 -0.046 0.000 2.418 180 F HA 0.182 4.708 4.527 -0.002 0.000 0.341 180 F C 0.580 176.378 175.800 -0.003 0.000 1.120 180 F CA -0.036 57.942 58.000 -0.037 0.000 1.232 180 F CB 0.873 39.844 39.000 -0.047 0.000 1.175 180 F HN -0.093 nan 8.300 nan 0.000 0.569 181 V N 5.154 125.180 119.914 0.188 0.000 2.483 181 V HA 0.441 4.560 4.120 -0.002 0.000 0.297 181 V C -0.343 175.893 176.094 0.236 0.000 1.027 181 V CA -0.684 61.714 62.300 0.163 0.000 0.855 181 V CB 1.553 33.380 31.823 0.007 0.000 0.995 181 V HN 0.478 nan 8.190 nan 0.000 0.424 182 I N 3.688 124.442 120.570 0.308 0.000 2.465 182 I HA 0.758 4.927 4.170 -0.002 0.000 0.291 182 I C 0.003 176.395 176.117 0.458 0.000 1.014 182 I CA 0.053 61.564 61.300 0.350 0.000 1.093 182 I CB 2.156 40.322 38.000 0.277 0.000 1.267 182 I HN 0.641 nan 8.210 nan 0.000 0.431 183 S N 5.820 121.743 115.700 0.372 0.000 2.643 183 S HA 0.912 5.381 4.470 -0.002 0.000 0.270 183 S C -1.579 173.146 174.600 0.209 0.000 1.166 183 S CA -0.593 57.752 58.200 0.242 0.000 0.815 183 S CB 1.535 64.811 63.200 0.128 0.000 1.139 183 S HN 0.662 nan 8.310 nan 0.000 0.472 184 L N -0.966 120.322 121.223 0.108 0.000 3.079 184 L HA 0.663 5.001 4.340 -0.002 0.000 0.278 184 L C 0.549 177.452 176.870 0.055 0.000 1.026 184 L CA -0.908 54.002 54.840 0.116 0.000 0.963 184 L CB 0.511 42.665 42.059 0.159 0.000 1.526 184 L HN 0.965 nan 8.230 nan 0.000 0.397 185 C N -0.094 119.269 119.300 0.104 0.000 1.976 185 C HA -0.318 4.141 4.460 -0.002 0.000 0.111 185 C C 1.827 176.754 174.990 -0.105 0.000 0.830 185 C CA 2.145 61.220 59.018 0.095 0.000 0.873 185 C CB -1.955 25.834 27.740 0.081 0.000 3.215 185 C HN 1.178 nan 8.230 nan 0.000 1.057 186 H N 0.539 119.426 119.070 -0.305 0.000 2.586 186 H HA 0.302 4.857 4.556 -0.002 0.000 0.273 186 H C 1.607 176.589 175.328 -0.577 0.000 0.997 186 H CA 1.050 56.669 56.048 -0.716 0.000 1.177 186 H CB -0.452 28.776 29.762 -0.890 0.000 1.471 186 H HN 0.719 nan 8.280 nan 0.000 0.538 187 G N 2.119 110.764 108.800 -0.259 0.000 2.491 187 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.218 187 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.218 187 G C -0.590 174.025 174.900 -0.475 0.000 1.180 187 G CA 0.428 45.348 45.100 -0.300 0.000 0.774 187 G HN 0.320 nan 8.290 nan 0.000 0.562 188 P HA -0.071 nan 4.420 nan 0.000 0.223 188 P C 1.736 178.693 177.300 -0.572 0.000 1.140 188 P CA 1.431 63.966 63.100 -0.942 0.000 0.783 188 P CB -0.146 31.451 31.700 -0.171 0.000 0.759 189 A N -0.388 122.258 122.820 -0.290 0.000 2.168 189 A HA 0.058 4.377 4.320 -0.002 0.000 0.215 189 A C 2.174 179.740 177.584 -0.030 0.000 1.152 189 A CA 1.362 53.381 52.037 -0.030 0.000 0.716 189 A CB -1.115 17.774 19.000 -0.184 0.000 0.794 189 A HN 0.219 nan 8.150 nan 0.000 0.465 190 A N -0.630 122.071 122.820 -0.198 0.000 2.014 190 A HA 0.104 4.423 4.320 -0.002 0.000 0.218 190 A C 1.612 179.270 177.584 0.124 0.000 1.163 190 A CA 1.048 53.051 52.037 -0.057 0.000 0.652 190 A CB -0.643 18.303 19.000 -0.090 0.000 0.808 190 A HN 0.437 nan 8.150 nan 0.000 0.449 191 F N -0.529 119.460 119.950 0.065 0.000 2.408 191 F HA -0.066 4.460 4.527 -0.002 0.000 0.300 191 F C 1.649 177.480 175.800 0.052 0.000 1.090 191 F CA -0.040 57.991 58.000 0.051 0.000 1.427 191 F CB -1.001 38.034 39.000 0.059 0.000 1.070 191 F HN 0.110 nan 8.300 nan 0.000 0.549 192 L N 0.021 121.381 121.223 0.229 0.000 2.549 192 L HA -0.035 4.304 4.340 -0.002 0.000 0.230 192 L C 2.309 179.213 176.870 0.056 0.000 1.162 192 L CA 0.905 55.829 54.840 0.140 0.000 0.834 192 L CB -1.535 40.617 42.059 0.156 0.000 0.947 192 L HN 0.115 nan 8.230 nan 0.000 0.452 193 A N -1.354 121.519 122.820 0.088 0.000 2.119 193 A HA 0.024 4.342 4.320 -0.002 0.000 0.216 193 A C 1.884 179.494 177.584 0.043 0.000 1.152 193 A CA 0.572 52.646 52.037 0.061 0.000 0.708 193 A CB -0.407 18.642 19.000 0.082 0.000 0.805 193 A HN 0.400 nan 8.150 nan 0.000 0.460 194 L N -1.156 120.091 121.223 0.041 0.000 2.612 194 L HA 0.173 4.512 4.340 -0.002 0.000 0.230 194 L C 2.120 178.964 176.870 -0.042 0.000 1.140 194 L CA -0.094 54.758 54.840 0.021 0.000 0.896 194 L CB -0.291 41.785 42.059 0.027 0.000 1.065 194 L HN 0.279 nan 8.230 nan 0.000 0.447 195 R N 0.223 120.628 120.500 -0.158 0.000 2.112 195 R HA -0.216 4.123 4.340 -0.002 0.000 0.242 195 R C 1.966 178.101 176.300 -0.275 0.000 1.137 195 R CA 2.271 58.196 56.100 -0.292 0.000 0.944 195 R CB -0.298 29.682 30.300 -0.533 0.000 0.857 195 R HN 0.532 nan 8.270 nan 0.000 0.435 196 H N -1.597 117.487 119.070 0.023 0.000 2.512 196 H HA 0.174 4.729 4.556 -0.002 0.000 0.279 196 H C 1.305 176.644 175.328 0.018 0.000 0.999 196 H CA 0.333 56.391 56.048 0.017 0.000 1.283 196 H CB -0.055 29.713 29.762 0.010 0.000 1.421 196 H HN 0.261 nan 8.280 nan 0.000 0.554 197 G N 0.680 109.544 108.800 0.107 0.000 2.485 197 G HA2 -0.092 3.867 3.960 -0.002 0.000 0.260 197 G HA3 -0.092 3.867 3.960 -0.002 0.000 0.260 197 G C 0.710 175.638 174.900 0.047 0.000 1.459 197 G CA 0.210 45.355 45.100 0.074 0.000 1.060 197 G HN 0.447 nan 8.290 nan 0.000 0.546 198 D N -1.082 119.340 120.400 0.036 0.000 2.269 198 D HA -0.129 4.510 4.640 -0.002 0.000 0.208 198 D C 0.648 176.961 176.300 0.022 0.000 0.963 198 D CA 0.686 54.702 54.000 0.027 0.000 0.864 198 D CB -0.176 40.637 40.800 0.022 0.000 0.936 198 D HN 0.605 nan 8.370 nan 0.000 0.505 199 N N 1.279 119.990 118.700 0.018 0.000 2.643 199 N HA -0.096 4.643 4.740 -0.002 0.000 0.267 199 N C -1.952 173.566 175.510 0.014 0.000 1.158 199 N CA -0.188 52.870 53.050 0.013 0.000 0.684 199 N CB 0.102 38.600 38.487 0.019 0.000 0.879 199 N HN 0.141 nan 8.380 nan 0.000 0.553 200 P HA -0.051 nan 4.420 nan 0.000 0.242 200 P C 1.048 178.355 177.300 0.012 0.000 1.197 200 P CA 0.253 63.353 63.100 0.001 0.000 0.765 200 P CB 0.302 31.982 31.700 -0.034 0.000 0.936 201 L N -0.627 120.576 121.223 -0.033 0.000 2.513 201 L HA 0.212 4.551 4.340 -0.002 0.000 0.222 201 L C 0.749 177.728 176.870 0.181 0.000 1.096 201 L CA -0.147 54.659 54.840 -0.056 0.000 0.857 201 L CB -1.804 40.088 42.059 -0.279 0.000 1.026 201 L HN -0.039 nan 8.230 nan 0.000 0.469 202 N N 0.783 119.551 118.700 0.113 0.000 2.223 202 N HA 0.172 4.910 4.740 -0.002 0.000 0.271 202 N C 1.328 176.907 175.510 0.116 0.000 1.315 202 N CA 1.511 54.621 53.050 0.101 0.000 0.835 202 N CB 0.278 38.800 38.487 0.058 0.000 1.066 202 N HN 0.393 nan 8.380 nan 0.000 0.486 203 G N 1.820 110.675 108.800 0.092 0.000 2.254 203 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.225 203 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.225 203 G C -0.050 174.861 174.900 0.017 0.000 1.003 203 G CA 0.090 45.207 45.100 0.028 0.000 0.622 203 G HN 0.595 nan 8.290 nan 0.000 0.507 204 Y N 1.987 122.286 120.300 -0.001 0.000 2.511 204 Y HA 0.452 5.001 4.550 -0.002 0.000 0.347 204 Y C 1.141 177.074 175.900 0.055 0.000 1.257 204 Y CA 1.102 59.207 58.100 0.008 0.000 1.469 204 Y CB 0.940 39.381 38.460 -0.031 0.000 1.353 204 Y HN 0.175 nan 8.280 nan 0.000 0.617 205 S N 3.209 119.062 115.700 0.254 0.000 2.500 205 S HA 0.782 5.251 4.470 -0.002 0.000 0.301 205 S C -1.061 173.741 174.600 0.337 0.000 1.092 205 S CA -0.753 57.592 58.200 0.241 0.000 1.030 205 S CB 1.055 64.393 63.200 0.230 0.000 1.031 205 S HN 0.494 nan 8.310 nan 0.000 0.483 206 I N -1.816 118.912 120.570 0.264 0.000 2.913 206 I HA 0.623 4.792 4.170 -0.002 0.000 0.302 206 I C -0.976 175.244 176.117 0.172 0.000 1.246 206 I CA -0.873 60.598 61.300 0.284 0.000 1.010 206 I CB 1.279 39.464 38.000 0.308 0.000 1.259 206 I HN 0.446 nan 8.210 nan 0.000 0.434 207 C N 3.717 123.126 119.300 0.182 0.000 2.527 207 C HA 0.930 5.389 4.460 -0.002 0.000 0.396 207 C C 0.663 175.738 174.990 0.142 0.000 1.289 207 C CA 0.351 59.438 59.018 0.115 0.000 2.047 207 C CB -0.075 27.739 27.740 0.123 0.000 2.568 207 C HN 0.990 nan 8.230 nan 0.000 0.573 208 A N 2.311 125.197 122.820 0.109 0.000 2.610 208 A HA 0.688 5.007 4.320 -0.002 0.000 0.291 208 A C -1.068 176.601 177.584 0.140 0.000 1.086 208 A CA -0.529 51.607 52.037 0.166 0.000 0.677 208 A CB 0.386 19.511 19.000 0.209 0.000 1.278 208 A HN 0.664 nan 8.150 nan 0.000 0.414 209 F N 1.763 121.748 119.950 0.059 0.000 2.543 209 F HA 0.430 4.956 4.527 -0.002 0.000 0.375 209 F C -1.965 173.827 175.800 -0.012 0.000 1.075 209 F CA -1.105 56.888 58.000 -0.012 0.000 1.225 209 F CB 0.763 39.609 39.000 -0.256 0.000 1.099 209 F HN 0.230 nan 8.300 nan 0.000 0.561 210 P HA 0.029 nan 4.420 nan 0.000 0.268 210 P C -0.122 177.172 177.300 -0.010 0.000 1.204 210 P CA 0.068 63.045 63.100 -0.206 0.000 0.768 210 P CB 0.688 32.214 31.700 -0.291 0.000 0.842 211 D N 2.386 122.774 120.400 -0.021 0.000 2.178 211 D HA -0.137 4.502 4.640 -0.002 0.000 0.201 211 D C 1.927 178.252 176.300 0.042 0.000 0.980 211 D CA 1.472 55.523 54.000 0.085 0.000 0.842 211 D CB -0.565 40.182 40.800 -0.089 0.000 0.948 211 D HN 0.364 nan 8.370 nan 0.000 0.472 212 A N 0.958 123.753 122.820 -0.043 0.000 1.978 212 A HA -0.076 4.243 4.320 -0.002 0.000 0.220 212 A C 2.265 179.872 177.584 0.038 0.000 1.170 212 A CA 2.057 54.069 52.037 -0.041 0.000 0.636 212 A CB -0.522 18.436 19.000 -0.071 0.000 0.810 212 A HN 0.251 nan 8.150 nan 0.000 0.448 213 A N -0.976 121.879 122.820 0.058 0.000 2.067 213 A HA -0.026 4.293 4.320 -0.002 0.000 0.217 213 A C 1.646 179.459 177.584 0.381 0.000 1.156 213 A CA 1.354 53.475 52.037 0.140 0.000 0.683 213 A CB -0.241 18.711 19.000 -0.080 0.000 0.808 213 A HN 0.412 nan 8.150 nan 0.000 0.455 214 D N -0.177 120.516 120.400 0.488 0.000 2.323 214 D HA -0.011 4.628 4.640 -0.002 0.000 0.209 214 D C 1.502 178.078 176.300 0.459 0.000 0.973 214 D CA 0.807 55.146 54.000 0.564 0.000 0.874 214 D CB 0.052 41.273 40.800 0.701 0.000 0.930 214 D HN 0.473 nan 8.370 nan 0.000 0.521 215 K N 0.057 120.669 120.400 0.354 0.000 2.365 215 K HA 0.032 4.351 4.320 -0.002 0.000 0.197 215 K C 1.788 178.555 176.600 0.280 0.000 1.042 215 K CA 0.468 56.949 56.287 0.323 0.000 0.987 215 K CB 0.395 32.961 32.500 0.109 0.000 0.779 215 K HN -0.072 nan 8.250 nan 0.000 0.484 216 Q N -0.316 119.609 119.800 0.208 0.000 2.297 216 Q HA -0.008 4.331 4.340 -0.002 0.000 0.203 216 Q C 2.108 178.188 176.000 0.133 0.000 0.931 216 Q CA 1.444 57.338 55.803 0.152 0.000 0.885 216 Q CB -0.282 28.521 28.738 0.109 0.000 0.991 216 Q HN 0.409 nan 8.270 nan 0.000 0.498 217 T N -0.106 114.540 114.554 0.154 0.000 2.699 217 T HA -0.114 4.234 4.350 -0.002 0.000 0.268 217 T C -1.059 173.672 174.700 0.051 0.000 1.036 217 T CA 1.136 63.310 62.100 0.124 0.000 1.147 217 T CB -1.587 67.401 68.868 0.199 0.000 0.862 217 T HN 0.095 nan 8.240 nan 0.000 0.446 218 P HA -0.060 nan 4.420 nan 0.000 0.217 218 P C 1.411 178.646 177.300 -0.109 0.000 1.148 218 P CA 1.200 64.177 63.100 -0.206 0.000 0.828 218 P CB -0.141 31.244 31.700 -0.525 0.000 0.783 219 E N -0.437 119.752 120.200 -0.018 0.000 2.153 219 E HA -0.126 4.223 4.350 -0.002 0.000 0.194 219 E C 1.552 178.160 176.600 0.013 0.000 0.988 219 E CA 0.856 57.261 56.400 0.009 0.000 0.811 219 E CB -0.768 28.961 29.700 0.048 0.000 0.746 219 E HN 0.404 nan 8.360 nan 0.000 0.466 220 I N -4.370 116.236 120.570 0.060 0.000 3.855 220 I HA 0.428 4.597 4.170 -0.002 0.000 0.327 220 I C 1.065 177.253 176.117 0.120 0.000 1.359 220 I CA 0.343 61.719 61.300 0.127 0.000 1.142 220 I CB 0.212 38.384 38.000 0.288 0.000 1.041 220 I HN 0.082 nan 8.210 nan 0.000 0.403 221 G N 1.204 110.013 108.800 0.014 0.000 2.143 221 G HA2 -0.401 3.557 3.960 -0.002 0.000 0.248 221 G HA3 -0.401 3.557 3.960 -0.002 0.000 0.248 221 G C 0.539 175.401 174.900 -0.063 0.000 0.991 221 G CA 0.647 45.717 45.100 -0.050 0.000 0.689 221 G HN 0.578 nan 8.290 nan 0.000 0.522 222 Y N 0.561 120.757 120.300 -0.173 0.000 2.181 222 Y HA 0.318 4.867 4.550 -0.002 0.000 0.288 222 Y C 1.761 177.363 175.900 -0.496 0.000 1.146 222 Y CA 1.898 59.847 58.100 -0.252 0.000 1.164 222 Y CB 0.102 38.457 38.460 -0.176 0.000 0.982 222 Y HN 0.379 nan 8.280 nan 0.000 0.515 223 M N 0.306 119.547 119.600 -0.598 0.000 2.664 223 M HA 0.293 4.772 4.480 -0.002 0.000 0.314 223 M C -1.801 174.194 176.300 -0.508 0.000 1.200 223 M CA -1.905 52.817 55.300 -0.963 0.000 0.916 223 M CB 1.730 33.721 32.600 -1.015 0.000 1.717 223 M HN -0.214 nan 8.290 nan 0.000 0.470 224 P HA 0.160 nan 4.420 nan 0.000 0.249 224 P C 0.179 177.325 177.300 -0.257 0.000 1.229 224 P CA 0.580 63.499 63.100 -0.302 0.000 0.788 224 P CB 0.502 32.145 31.700 -0.095 0.000 1.072 225 G N -1.464 107.172 108.800 -0.275 0.000 2.548 225 G HA2 0.311 4.270 3.960 -0.002 0.000 0.301 225 G HA3 0.311 4.270 3.960 -0.002 0.000 0.301 225 G C -1.575 173.146 174.900 -0.298 0.000 1.349 225 G CA -0.552 44.410 45.100 -0.231 0.000 0.792 225 G HN -0.050 nan 8.290 nan 0.000 0.481 226 H N -0.455 118.601 119.070 -0.024 0.000 2.488 226 H HA 0.452 5.007 4.556 -0.002 0.000 0.347 226 H C 0.188 175.495 175.328 -0.035 0.000 1.174 226 H CA -0.214 55.841 56.048 0.011 0.000 1.307 226 H CB 1.598 31.413 29.762 0.089 0.000 1.517 226 H HN 0.200 nan 8.280 nan 0.000 0.554 227 L N 0.956 122.185 121.223 0.011 0.000 2.439 227 L HA 0.026 4.365 4.340 -0.002 0.000 0.269 227 L C 1.722 178.471 176.870 -0.202 0.000 1.179 227 L CA -0.240 54.463 54.840 -0.228 0.000 0.828 227 L CB 0.673 42.402 42.059 -0.549 0.000 1.106 227 L HN 0.748 nan 8.230 nan 0.000 0.467 228 T N -2.445 112.056 114.554 -0.087 0.000 3.118 228 T HA 0.022 4.371 4.350 -0.002 0.000 0.260 228 T C -0.007 174.841 174.700 0.247 0.000 1.139 228 T CA -0.114 62.059 62.100 0.122 0.000 1.085 228 T CB -0.080 68.930 68.868 0.237 0.000 0.934 228 T HN 0.670 nan 8.240 nan 0.000 0.518 229 W N -0.880 120.331 121.300 -0.149 0.000 3.057 229 W HA 0.531 5.190 4.660 -0.002 0.000 0.328 229 W C -2.625 173.763 176.519 -0.219 0.000 1.232 229 W CA -2.002 55.309 57.345 -0.056 0.000 1.187 229 W CB 0.291 29.780 29.460 0.048 0.000 1.417 229 W HN -0.125 nan 8.180 nan 0.000 0.569 230 Y N 2.732 123.214 120.300 0.303 0.000 2.331 230 Y HA 0.229 4.778 4.550 -0.002 0.000 0.334 230 Y C 1.208 177.278 175.900 0.284 0.000 0.960 230 Y CA -1.002 57.181 58.100 0.137 0.000 1.130 230 Y CB 1.287 39.804 38.460 0.095 0.000 1.164 230 Y HN 0.341 nan 8.280 nan 0.000 0.458 231 F N 0.079 120.107 119.950 0.131 0.000 2.293 231 F HA 0.118 4.644 4.527 -0.002 0.000 0.300 231 F C 1.628 177.565 175.800 0.229 0.000 1.086 231 F CA 1.228 59.403 58.000 0.293 0.000 1.375 231 F CB -0.960 38.122 39.000 0.136 0.000 1.045 231 F HN 0.534 nan 8.300 nan 0.000 0.516 232 G N 0.518 108.836 108.800 -0.803 0.000 2.421 232 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.216 232 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.216 232 G C 1.611 176.404 174.900 -0.178 0.000 1.171 232 G CA 0.842 45.557 45.100 -0.640 0.000 0.775 232 G HN 0.331 nan 8.290 nan 0.000 0.543 233 E N 0.773 120.950 120.200 -0.040 0.000 2.049 233 E HA -0.135 4.214 4.350 -0.002 0.000 0.198 233 E C 2.597 179.244 176.600 0.078 0.000 1.007 233 E CA 1.082 57.506 56.400 0.040 0.000 0.809 233 E CB -0.179 29.587 29.700 0.111 0.000 0.749 233 E HN 0.440 nan 8.360 nan 0.000 0.450 234 E N 0.464 120.757 120.200 0.154 0.000 2.110 234 E HA -0.150 4.199 4.350 -0.002 0.000 0.193 234 E C 2.476 179.152 176.600 0.127 0.000 0.988 234 E CA 0.499 56.995 56.400 0.161 0.000 0.804 234 E CB -0.405 29.443 29.700 0.247 0.000 0.745 234 E HN 0.324 nan 8.360 nan 0.000 0.458 235 L N 0.607 121.909 121.223 0.131 0.000 2.131 235 L HA -0.148 4.190 4.340 -0.002 0.000 0.210 235 L C 2.636 179.561 176.870 0.091 0.000 1.092 235 L CA 1.081 56.001 54.840 0.135 0.000 0.759 235 L CB -0.245 41.904 42.059 0.150 0.000 0.903 235 L HN 0.069 nan 8.230 nan 0.000 0.435 236 K N -0.044 120.388 120.400 0.052 0.000 2.062 236 K HA -0.163 4.156 4.320 -0.002 0.000 0.205 236 K C 2.255 178.881 176.600 0.043 0.000 1.051 236 K CA 0.960 57.270 56.287 0.037 0.000 0.941 236 K CB 0.089 32.596 32.500 0.011 0.000 0.719 236 K HN 0.040 nan 8.250 nan 0.000 0.440 237 K N 0.784 121.213 120.400 0.048 0.000 2.063 237 K HA -0.174 4.145 4.320 -0.002 0.000 0.208 237 K C 1.885 178.509 176.600 0.041 0.000 1.048 237 K CA 1.820 58.133 56.287 0.044 0.000 0.928 237 K CB -0.048 32.483 32.500 0.051 0.000 0.713 237 K HN 0.293 nan 8.250 nan 0.000 0.442 238 M N -2.520 117.111 119.600 0.051 0.000 2.505 238 M HA 0.213 4.692 4.480 -0.002 0.000 0.230 238 M C 0.618 176.950 176.300 0.053 0.000 1.153 238 M CA 1.040 56.366 55.300 0.044 0.000 0.997 238 M CB 0.937 33.560 32.600 0.040 0.000 1.606 238 M HN 0.155 nan 8.290 nan 0.000 0.481 239 G N 0.573 109.407 108.800 0.056 0.000 2.184 239 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.206 239 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.206 239 G C 0.005 174.949 174.900 0.073 0.000 0.995 239 G CA 0.066 45.199 45.100 0.055 0.000 0.651 239 G HN 0.489 nan 8.290 nan 0.000 0.511 240 M N 0.044 119.701 119.600 0.095 0.000 2.197 240 M HA 0.393 4.871 4.480 -0.002 0.000 0.305 240 M C 0.162 176.519 176.300 0.095 0.000 1.162 240 M CA -0.050 55.324 55.300 0.123 0.000 1.099 240 M CB 0.539 33.242 32.600 0.171 0.000 1.430 240 M HN 0.131 nan 8.290 nan 0.000 0.481 241 N N 0.793 119.558 118.700 0.108 0.000 2.479 241 N HA 0.411 5.150 4.740 -0.002 0.000 0.261 241 N C -1.466 174.086 175.510 0.069 0.000 0.979 241 N CA -0.326 52.767 53.050 0.071 0.000 0.930 241 N CB 1.007 39.531 38.487 0.061 0.000 1.172 241 N HN 0.402 nan 8.380 nan 0.000 0.499 242 I N 3.849 124.437 120.570 0.030 0.000 2.308 242 I HA 0.135 4.304 4.170 -0.002 0.000 0.293 242 I C 1.459 177.558 176.117 -0.030 0.000 1.078 242 I CA -0.180 61.124 61.300 0.006 0.000 1.292 242 I CB 0.430 38.409 38.000 -0.035 0.000 1.423 242 I HN 0.648 nan 8.210 nan 0.000 0.493 243 I N 3.117 123.657 120.570 -0.051 0.000 3.428 243 I HA 0.103 4.271 4.170 -0.002 0.000 0.286 243 I C 0.454 176.510 176.117 -0.102 0.000 1.287 243 I CA 0.207 61.446 61.300 -0.103 0.000 1.396 243 I CB -0.327 37.541 38.000 -0.220 0.000 1.062 243 I HN 0.589 nan 8.210 nan 0.000 0.471 244 N N 1.750 120.399 118.700 -0.084 0.000 2.238 244 N HA 0.120 4.859 4.740 -0.002 0.000 0.302 244 N C -0.640 174.815 175.510 -0.091 0.000 1.072 244 N CA -0.363 52.636 53.050 -0.084 0.000 0.792 244 N CB 1.824 40.266 38.487 -0.074 0.000 1.425 244 N HN 0.250 nan 8.380 nan 0.000 0.478 245 D N -0.468 119.875 120.400 -0.096 0.000 2.469 245 D HA 0.064 4.703 4.640 -0.002 0.000 0.213 245 D C -0.953 175.270 176.300 -0.127 0.000 1.135 245 D CA 0.007 53.941 54.000 -0.109 0.000 0.834 245 D CB 0.070 40.815 40.800 -0.091 0.000 1.009 245 D HN 0.615 nan 8.370 nan 0.000 0.507 246 D N -0.019 120.306 120.400 -0.125 0.000 2.490 246 D HA 0.427 5.066 4.640 -0.002 0.000 0.232 246 D C -0.470 175.742 176.300 -0.148 0.000 1.053 246 D CA -0.819 53.100 54.000 -0.134 0.000 0.914 246 D CB 1.097 41.835 40.800 -0.102 0.000 1.431 246 D HN -0.057 nan 8.370 nan 0.000 0.483 247 I N 0.775 121.250 120.570 -0.157 0.000 2.291 247 I HA 0.286 4.455 4.170 -0.002 0.000 0.290 247 I C 0.783 176.822 176.117 -0.130 0.000 1.050 247 I CA -0.067 61.161 61.300 -0.120 0.000 1.245 247 I CB 1.290 39.235 38.000 -0.091 0.000 1.405 247 I HN 0.686 nan 8.210 nan 0.000 0.478 248 T N 0.717 115.213 114.554 -0.097 0.000 3.130 248 T HA 0.269 4.618 4.350 -0.002 0.000 0.288 248 T C 1.026 175.681 174.700 -0.074 0.000 0.936 248 T CA 0.237 62.255 62.100 -0.136 0.000 0.897 248 T CB 0.454 69.264 68.868 -0.096 0.000 1.178 248 T HN 0.833 nan 8.240 nan 0.000 0.543 249 G N 2.043 110.867 108.800 0.039 0.000 2.182 249 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.248 249 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.248 249 G C -0.065 174.888 174.900 0.089 0.000 1.042 249 G CA 0.029 45.210 45.100 0.136 0.000 0.775 249 G HN 0.818 nan 8.290 nan 0.000 0.501 250 R N -0.324 120.212 120.500 0.060 0.000 2.543 250 R HA 0.510 4.848 4.340 -0.002 0.000 0.277 250 R C 0.846 177.202 176.300 0.094 0.000 1.074 250 R CA 0.402 56.537 56.100 0.057 0.000 1.076 250 R CB 0.666 30.980 30.300 0.024 0.000 0.993 250 R HN 0.620 nan 8.270 nan 0.000 0.459 251 V N 0.652 120.629 119.914 0.106 0.000 2.815 251 V HA 0.540 4.659 4.120 -0.002 0.000 0.314 251 V C -0.584 175.631 176.094 0.201 0.000 1.064 251 V CA -0.815 61.568 62.300 0.137 0.000 0.952 251 V CB 1.828 33.713 31.823 0.103 0.000 1.020 251 V HN 0.832 nan 8.190 nan 0.000 0.439 252 H N 2.053 121.170 119.070 0.077 0.000 2.851 252 H HA 0.527 5.082 4.556 -0.002 0.000 0.372 252 H C -1.383 174.000 175.328 0.092 0.000 1.158 252 H CA -0.807 55.287 56.048 0.077 0.000 1.159 252 H CB 2.576 32.385 29.762 0.080 0.000 1.757 252 H HN 0.880 nan 8.280 nan 0.000 0.546 253 K N 3.302 123.442 120.400 -0.432 0.000 2.307 253 K HA 0.148 4.466 4.320 -0.002 0.000 0.263 253 K C -1.475 174.858 176.600 -0.445 0.000 0.973 253 K CA -0.626 55.488 56.287 -0.288 0.000 0.846 253 K CB 0.993 33.418 32.500 -0.125 0.000 1.100 253 K HN 0.441 nan 8.250 nan 0.000 0.438 254 D N 4.856 125.160 120.400 -0.159 0.000 2.404 254 D HA 0.297 4.936 4.640 -0.002 0.000 0.267 254 D C -0.078 176.267 176.300 0.076 0.000 1.194 254 D CA -0.097 53.877 54.000 -0.043 0.000 0.910 254 D CB 0.286 41.158 40.800 0.119 0.000 1.090 254 D HN 0.826 nan 8.370 nan 0.000 0.511 255 R N 1.022 121.518 120.500 -0.006 0.000 3.943 255 R HA -0.230 4.109 4.340 -0.002 0.000 0.368 255 R C 0.857 177.162 176.300 0.009 0.000 0.242 255 R CA 1.704 57.804 56.100 0.001 0.000 1.197 255 R CB -0.728 29.587 30.300 0.025 0.000 0.990 255 R HN 0.259 nan 8.270 nan 0.000 0.565 256 K N 0.692 121.074 120.400 -0.031 0.000 2.404 256 K HA 0.140 4.459 4.320 -0.002 0.000 0.194 256 K C 0.152 176.781 176.600 0.050 0.000 1.023 256 K CA 0.154 56.339 56.287 -0.170 0.000 1.094 256 K CB 0.059 32.269 32.500 -0.483 0.000 0.841 256 K HN 0.150 nan 8.250 nan 0.000 0.523 257 L N 2.175 123.446 121.223 0.081 0.000 2.268 257 L HA 0.270 4.609 4.340 -0.002 0.000 0.289 257 L C -0.860 176.093 176.870 0.139 0.000 1.064 257 L CA -0.176 54.708 54.840 0.073 0.000 0.824 257 L CB 0.103 42.154 42.059 -0.013 0.000 1.202 257 L HN -0.069 nan 8.230 nan 0.000 0.433 258 L N 5.338 126.666 121.223 0.174 0.000 2.333 258 L HA 0.739 5.078 4.340 -0.002 0.000 0.280 258 L C -0.014 176.972 176.870 0.193 0.000 1.004 258 L CA -0.506 54.428 54.840 0.157 0.000 0.820 258 L CB 1.722 43.857 42.059 0.127 0.000 1.247 258 L HN 0.654 nan 8.230 nan 0.000 0.416 259 T N -0.677 113.996 114.554 0.199 0.000 2.864 259 T HA 0.862 5.210 4.350 -0.002 0.000 0.299 259 T C -0.258 174.558 174.700 0.193 0.000 1.166 259 T CA -0.734 61.499 62.100 0.221 0.000 1.007 259 T CB 2.318 71.342 68.868 0.261 0.000 1.219 259 T HN 0.680 nan 8.240 nan 0.000 0.506 260 G N -0.395 108.514 108.800 0.181 0.000 2.658 260 G HA2 0.559 4.518 3.960 -0.002 0.000 0.292 260 G HA3 0.559 4.518 3.960 -0.002 0.000 0.292 260 G C -0.306 174.687 174.900 0.154 0.000 1.320 260 G CA -0.561 44.634 45.100 0.157 0.000 0.933 260 G HN 0.752 nan 8.290 nan 0.000 0.476 261 D N -1.881 118.605 120.400 0.144 0.000 2.355 261 D HA 0.180 4.819 4.640 -0.002 0.000 0.206 261 D C 1.179 177.619 176.300 0.234 0.000 1.010 261 D CA 0.946 55.032 54.000 0.144 0.000 0.875 261 D CB 0.413 41.255 40.800 0.071 0.000 0.966 261 D HN 0.644 nan 8.370 nan 0.000 0.512 262 S N -2.259 113.580 115.700 0.232 0.000 2.661 262 S HA 0.425 4.893 4.470 -0.002 0.000 0.268 262 S C -2.527 172.120 174.600 0.078 0.000 1.162 262 S CA -1.020 57.347 58.200 0.278 0.000 0.817 262 S CB 1.258 64.709 63.200 0.418 0.000 1.141 262 S HN -0.248 nan 8.310 nan 0.000 0.477 263 P HA 0.069 nan 4.420 nan 0.000 0.219 263 P C 0.907 178.066 177.300 -0.234 0.000 1.146 263 P CA 1.087 63.958 63.100 -0.381 0.000 0.808 263 P CB -0.235 31.059 31.700 -0.675 0.000 0.779 264 F N -0.064 119.897 119.950 0.019 0.000 2.293 264 F HA -0.055 4.471 4.527 -0.002 0.000 0.300 264 F C 2.308 178.131 175.800 0.040 0.000 1.086 264 F CA 1.115 59.134 58.000 0.033 0.000 1.375 264 F CB -1.313 37.707 39.000 0.034 0.000 1.045 264 F HN -0.091 nan 8.300 nan 0.000 0.516 265 A N -0.307 122.635 122.820 0.204 0.000 2.251 265 A HA 0.355 4.674 4.320 -0.002 0.000 0.209 265 A C 2.262 179.915 177.584 0.116 0.000 1.187 265 A CA 0.765 52.892 52.037 0.151 0.000 0.823 265 A CB -0.904 18.183 19.000 0.145 0.000 0.846 265 A HN 0.239 nan 8.150 nan 0.000 0.486 266 A N 1.065 123.942 122.820 0.096 0.000 1.865 266 A HA -0.259 4.060 4.320 -0.002 0.000 0.217 266 A C 2.099 179.753 177.584 0.117 0.000 1.191 266 A CA 1.820 53.916 52.037 0.098 0.000 0.623 266 A CB -0.687 18.353 19.000 0.068 0.000 0.826 266 A HN 0.653 nan 8.150 nan 0.000 0.444 267 N N 0.060 118.836 118.700 0.126 0.000 2.106 267 N HA -0.117 4.622 4.740 -0.002 0.000 0.188 267 N C 2.002 177.558 175.510 0.076 0.000 1.029 267 N CA 1.425 54.580 53.050 0.173 0.000 0.848 267 N CB -0.237 38.358 38.487 0.180 0.000 1.007 267 N HN 0.364 nan 8.380 nan 0.000 0.423 268 A N 1.665 124.522 122.820 0.063 0.000 1.883 268 A HA -0.158 4.160 4.320 -0.002 0.000 0.217 268 A C 2.184 179.761 177.584 -0.011 0.000 1.186 268 A CA 1.095 53.145 52.037 0.023 0.000 0.624 268 A CB -0.917 18.116 19.000 0.056 0.000 0.822 268 A HN 0.376 nan 8.150 nan 0.000 0.444 269 L N 0.261 121.499 121.223 0.025 0.000 2.042 269 L HA -0.092 4.247 4.340 -0.002 0.000 0.210 269 L C 2.443 179.278 176.870 -0.058 0.000 1.076 269 L CA 2.370 57.218 54.840 0.014 0.000 0.749 269 L CB -1.328 40.770 42.059 0.066 0.000 0.893 269 L HN 0.337 nan 8.230 nan 0.000 0.432 270 G N -0.860 107.904 108.800 -0.060 0.000 2.440 270 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.218 270 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.218 270 G C 1.726 176.424 174.900 -0.338 0.000 1.154 270 G CA 0.823 45.863 45.100 -0.100 0.000 0.767 270 G HN 0.372 nan 8.290 nan 0.000 0.552 271 K N -0.479 119.635 120.400 -0.475 0.000 2.001 271 K HA 0.005 4.324 4.320 -0.002 0.000 0.208 271 K C 2.442 178.973 176.600 -0.115 0.000 1.048 271 K CA 0.962 57.070 56.287 -0.299 0.000 0.932 271 K CB -0.513 31.866 32.500 -0.203 0.000 0.715 271 K HN 0.272 nan 8.250 nan 0.000 0.437 272 L N 1.505 122.674 121.223 -0.090 0.000 1.990 272 L HA -0.219 4.120 4.340 -0.002 0.000 0.213 272 L C 2.282 179.085 176.870 -0.112 0.000 1.072 272 L CA 2.126 56.932 54.840 -0.058 0.000 0.755 272 L CB -0.897 41.150 42.059 -0.020 0.000 0.889 272 L HN 0.179 nan 8.230 nan 0.000 0.432 273 A N -0.515 122.214 122.820 -0.152 0.000 1.873 273 A HA -0.222 4.097 4.320 -0.002 0.000 0.218 273 A C 2.466 179.853 177.584 -0.328 0.000 1.193 273 A CA 2.609 54.491 52.037 -0.259 0.000 0.629 273 A CB -1.435 17.418 19.000 -0.246 0.000 0.826 273 A HN 0.632 nan 8.150 nan 0.000 0.447 274 A N -1.654 121.014 122.820 -0.253 0.000 1.877 274 A HA -0.202 4.117 4.320 -0.002 0.000 0.216 274 A C 2.141 179.574 177.584 -0.251 0.000 1.186 274 A CA 2.203 54.055 52.037 -0.308 0.000 0.620 274 A CB -0.600 18.089 19.000 -0.518 0.000 0.822 274 A HN 0.513 nan 8.150 nan 0.000 0.443 275 Q N -0.208 119.507 119.800 -0.142 0.000 1.985 275 Q HA -0.187 4.152 4.340 -0.002 0.000 0.207 275 Q C 2.073 178.039 176.000 -0.056 0.000 0.996 275 Q CA 2.144 57.921 55.803 -0.043 0.000 0.851 275 Q CB -0.302 28.441 28.738 0.008 0.000 0.921 275 Q HN 0.650 nan 8.270 nan 0.000 0.418 276 E N -0.645 119.498 120.200 -0.096 0.000 2.110 276 E HA -0.144 4.205 4.350 -0.002 0.000 0.193 276 E C 1.984 178.505 176.600 -0.131 0.000 0.988 276 E CA 1.064 57.434 56.400 -0.051 0.000 0.804 276 E CB -0.199 29.506 29.700 0.009 0.000 0.745 276 E HN 0.489 nan 8.360 nan 0.000 0.458 277 M N -0.092 119.260 119.600 -0.414 0.000 2.288 277 M HA -0.030 4.448 4.480 -0.002 0.000 0.266 277 M C 2.324 178.667 176.300 0.072 0.000 1.072 277 M CA 0.743 55.774 55.300 -0.448 0.000 1.132 277 M CB -0.086 31.996 32.600 -0.863 0.000 1.386 277 M HN 0.049 nan 8.290 nan 0.000 0.432 278 L N -0.243 121.026 121.223 0.076 0.000 2.056 278 L HA -0.122 4.217 4.340 -0.002 0.000 0.207 278 L C 2.800 179.762 176.870 0.154 0.000 1.078 278 L CA 1.098 56.033 54.840 0.157 0.000 0.749 278 L CB -0.697 41.391 42.059 0.048 0.000 0.901 278 L HN 0.265 nan 8.230 nan 0.000 0.433 279 A N -0.128 122.751 122.820 0.098 0.000 1.898 279 A HA -0.123 4.196 4.320 -0.002 0.000 0.216 279 A C 2.468 180.103 177.584 0.085 0.000 1.181 279 A CA 1.556 53.645 52.037 0.088 0.000 0.620 279 A CB -0.660 18.380 19.000 0.066 0.000 0.819 279 A HN 0.385 nan 8.150 nan 0.000 0.442 280 A N -1.981 120.892 122.820 0.088 0.000 2.015 280 A HA 0.203 4.522 4.320 -0.002 0.000 0.219 280 A C 1.031 178.543 177.584 -0.121 0.000 1.163 280 A CA 0.667 52.697 52.037 -0.012 0.000 0.646 280 A CB -0.340 18.680 19.000 0.033 0.000 0.806 280 A HN 0.539 nan 8.150 nan 0.000 0.448 281 Y N 0.000 120.376 120.300 0.126 0.000 2.660 281 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 281 Y CA 0.000 58.188 58.100 0.147 0.000 1.940 281 Y CB 0.000 38.500 38.460 0.067 0.000 1.050 281 Y HN 0.000 nan 8.280 nan 0.000 0.758