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 3kcx_1_A DATA FIRST_RESID 15 DATA SEQUENCE EPREEAGALG PAWDESQLRS YSFPTRPIPR LSQSDPRAEE LIENEEPVVL DATA SEQUENCE TDTNLVYPAL KWDLEYLQEN IGNGDFSVYS ASTHKFLYYD EKKMANFQNF DATA SEQUENCE KPRSNREEMK FHEFVEKLQD IQQRGGEERL YLQQTLNDTV GRKIVMDFLG DATA SEQUENCE FNWNWINKQQ GKRGWGQLTS NLLLIGMEGN VTPAHYDEQQ NFFAQIKGYK DATA SEQUENCE RCILFPPDQF ECLYPYPVHH PCDRQSQVDF DNPDYERFPN FQNVVGYETV DATA SEQUENCE VGPGDVLYIP MYWWHHIESL LNGGITITVN FWYKGAPTPX XXEYPLKAHQ DATA SEQUENCE KVAIMRNIEK MLGEALGNPQ EVGPLLNTMI KGRYN 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 15 E HA 0.000 nan 4.350 nan 0.000 0.291 15 E C 0.000 176.502 176.600 -0.163 0.000 1.382 15 E CA 0.000 56.358 56.400 -0.069 0.000 0.976 15 E CB 0.000 29.656 29.700 -0.073 0.000 0.812 16 P HA 0.350 nan 4.420 nan 0.000 0.267 16 P C -0.338 176.654 177.300 -0.513 0.000 1.205 16 P CA -0.324 62.210 63.100 -0.944 0.000 0.765 16 P CB 0.430 31.235 31.700 -1.491 0.000 0.828 17 R N 2.149 122.458 120.500 -0.318 0.000 2.537 17 R HA 0.117 4.456 4.340 -0.002 0.000 0.280 17 R C 0.419 176.620 176.300 -0.164 0.000 1.058 17 R CA -0.177 55.849 56.100 -0.123 0.000 1.057 17 R CB 0.429 30.761 30.300 0.055 0.000 0.973 17 R HN 0.463 nan 8.270 nan 0.000 0.438 18 E N 2.986 123.125 120.200 -0.102 0.000 2.259 18 E HA 0.022 4.371 4.350 -0.002 0.000 0.281 18 E C -0.375 176.209 176.600 -0.027 0.000 1.037 18 E CA -0.025 56.327 56.400 -0.081 0.000 0.854 18 E CB 0.997 30.657 29.700 -0.067 0.000 1.051 18 E HN 0.426 nan 8.360 nan 0.000 0.409 19 E N 0.961 121.153 120.200 -0.012 0.000 2.383 19 E HA 0.272 4.621 4.350 -0.002 0.000 0.264 19 E C -0.110 176.499 176.600 0.014 0.000 1.050 19 E CA -0.437 55.980 56.400 0.028 0.000 0.896 19 E CB 0.913 30.646 29.700 0.055 0.000 0.982 19 E HN 0.508 nan 8.360 nan 0.000 0.424 20 A N 1.803 124.634 122.820 0.019 0.000 2.547 20 A HA 0.327 4.646 4.320 -0.002 0.000 0.233 20 A C 1.240 178.829 177.584 0.007 0.000 1.067 20 A CA 0.619 52.661 52.037 0.009 0.000 0.763 20 A CB -0.404 18.601 19.000 0.009 0.000 1.007 20 A HN 0.882 nan 8.150 nan 0.000 0.506 21 G N 0.029 108.830 108.800 0.001 0.000 2.179 21 G HA2 0.140 4.098 3.960 -0.002 0.000 0.257 21 G HA3 0.140 4.098 3.960 -0.002 0.000 0.257 21 G C 1.037 175.936 174.900 -0.001 0.000 1.010 21 G CA 1.124 46.225 45.100 0.000 0.000 0.736 21 G HN 2.715 nan 8.290 nan 0.000 0.513 22 A N -2.242 120.574 122.820 -0.006 0.000 2.791 22 A HA -0.191 4.128 4.320 -0.002 0.000 0.292 22 A C 1.428 179.007 177.584 -0.009 0.000 1.487 22 A CA 1.741 53.772 52.037 -0.011 0.000 0.760 22 A CB -1.745 17.248 19.000 -0.013 0.000 1.031 22 A HN 1.436 nan 8.150 nan 0.000 0.503 23 L N -0.658 120.564 121.223 -0.002 0.000 2.610 23 L HA 0.413 4.752 4.340 -0.002 0.000 0.232 23 L C 1.474 178.341 176.870 -0.004 0.000 1.149 23 L CA 0.782 55.625 54.840 0.005 0.000 0.872 23 L CB -0.513 41.559 42.059 0.021 0.000 0.992 23 L HN 1.627 nan 8.230 nan 0.000 0.447 24 G N -0.292 108.494 108.800 -0.022 0.000 2.603 24 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.686 24 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.686 24 G C -2.955 171.901 174.900 -0.074 0.000 1.286 24 G CA -1.308 43.766 45.100 -0.043 0.000 0.871 24 G HN -0.090 nan 8.290 nan 0.000 0.568 25 P HA 0.422 nan 4.420 nan 0.000 0.267 25 P C 1.029 178.200 177.300 -0.214 0.000 1.205 25 P CA 0.705 63.676 63.100 -0.215 0.000 0.765 25 P CB 1.038 32.587 31.700 -0.253 0.000 0.828 26 A N 4.589 127.239 122.820 -0.283 0.000 1.940 26 A HA -0.061 4.258 4.320 -0.002 0.000 0.219 26 A C 0.500 177.945 177.584 -0.231 0.000 1.176 26 A CA 1.242 53.135 52.037 -0.240 0.000 0.631 26 A CB -0.663 18.174 19.000 -0.271 0.000 0.814 26 A HN 0.730 nan 8.150 nan 0.000 0.446 27 W N -1.698 119.404 121.300 -0.330 0.000 3.066 27 W HA 0.575 5.233 4.660 -0.003 0.000 0.330 27 W C -1.967 174.471 176.519 -0.136 0.000 1.253 27 W CA -0.512 56.690 57.345 -0.239 0.000 1.187 27 W CB 0.105 29.375 29.460 -0.317 0.000 1.434 27 W HN 0.255 nan 8.180 nan 0.000 0.572 28 D N -1.430 119.046 120.400 0.126 0.000 2.523 28 D HA 0.352 4.991 4.640 -0.002 0.000 0.236 28 D C 0.871 177.300 176.300 0.216 0.000 1.094 28 D CA 0.030 54.041 54.000 0.019 0.000 0.942 28 D CB 1.839 42.614 40.800 -0.042 0.000 1.447 28 D HN 0.514 nan 8.370 nan 0.000 0.479 29 E N 0.515 120.800 120.200 0.140 0.000 2.136 29 E HA -0.287 4.062 4.350 -0.002 0.000 0.202 29 E C 1.830 178.501 176.600 0.118 0.000 1.019 29 E CA 2.750 59.248 56.400 0.165 0.000 0.819 29 E CB -1.354 28.395 29.700 0.081 0.000 0.739 29 E HN 0.636 nan 8.360 nan 0.000 0.458 30 S N -0.321 115.424 115.700 0.074 0.000 2.528 30 S HA -0.179 4.290 4.470 -0.002 0.000 0.244 30 S C 1.860 176.493 174.600 0.053 0.000 0.982 30 S CA 1.474 59.702 58.200 0.046 0.000 0.953 30 S CB -0.140 63.078 63.200 0.030 0.000 0.754 30 S HN 0.676 nan 8.310 nan 0.000 0.529 31 Q N -0.082 119.774 119.800 0.094 0.000 2.356 31 Q HA 0.373 4.712 4.340 -0.002 0.000 0.205 31 Q C -0.256 175.782 176.000 0.063 0.000 0.901 31 Q CA 0.044 55.899 55.803 0.086 0.000 0.938 31 Q CB 0.273 29.089 28.738 0.130 0.000 1.081 31 Q HN 0.583 nan 8.270 nan 0.000 0.517 32 L N 1.511 122.772 121.223 0.063 0.000 2.307 32 L HA 0.411 4.750 4.340 -0.002 0.000 0.282 32 L C 0.108 176.960 176.870 -0.030 0.000 1.051 32 L CA -0.677 54.185 54.840 0.036 0.000 0.804 32 L CB 1.107 43.202 42.059 0.060 0.000 1.197 32 L HN -0.002 nan 8.230 nan 0.000 0.431 33 R N 1.098 121.555 120.500 -0.073 0.000 2.738 33 R HA 0.237 4.576 4.340 -0.002 0.000 0.268 33 R C -0.036 175.961 176.300 -0.504 0.000 1.062 33 R CA -0.298 55.632 56.100 -0.283 0.000 1.158 33 R CB 0.621 30.724 30.300 -0.328 0.000 1.046 33 R HN 0.725 nan 8.270 nan 0.000 0.493 34 S N 1.084 116.451 115.700 -0.555 0.000 2.489 34 S HA 0.526 4.995 4.470 -0.002 0.000 0.291 34 S C -1.068 173.178 174.600 -0.589 0.000 1.151 34 S CA -0.806 57.141 58.200 -0.423 0.000 1.082 34 S CB 0.794 63.875 63.200 -0.199 0.000 1.019 34 S HN 0.412 nan 8.310 nan 0.000 0.492 35 Y N 0.225 120.432 120.300 -0.155 0.000 2.553 35 Y HA 0.446 4.994 4.550 -0.002 0.000 0.347 35 Y C 1.384 177.081 175.900 -0.339 0.000 1.019 35 Y CA -1.269 56.664 58.100 -0.279 0.000 1.032 35 Y CB 1.923 40.003 38.460 -0.633 0.000 1.284 35 Y HN 0.777 nan 8.280 nan 0.000 0.466 36 S N 0.538 116.261 115.700 0.037 0.000 2.507 36 S HA -0.006 4.463 4.470 -0.002 0.000 0.235 36 S C 0.042 174.646 174.600 0.007 0.000 0.988 36 S CA 0.370 58.627 58.200 0.095 0.000 0.944 36 S CB -0.954 62.450 63.200 0.340 0.000 0.762 36 S HN 0.405 nan 8.310 nan 0.000 0.526 37 F N 0.886 120.833 119.950 -0.005 0.000 2.538 37 F HA 0.897 5.422 4.527 -0.002 0.000 0.325 37 F C -2.607 173.175 175.800 -0.031 0.000 1.066 37 F CA -3.236 54.701 58.000 -0.105 0.000 0.946 37 F CB 0.050 38.887 39.000 -0.271 0.000 1.199 37 F HN -0.205 nan 8.300 nan 0.000 0.473 38 P HA 0.456 nan 4.420 nan 0.000 0.276 38 P C -1.016 176.369 177.300 0.143 0.000 1.261 38 P CA -0.308 62.828 63.100 0.058 0.000 0.800 38 P CB 1.685 33.398 31.700 0.022 0.000 1.066 39 T N -2.091 112.498 114.554 0.058 0.000 2.853 39 T HA 0.631 4.980 4.350 -0.002 0.000 0.311 39 T C -0.371 174.304 174.700 -0.042 0.000 1.307 39 T CA -0.973 61.140 62.100 0.022 0.000 1.019 39 T CB 1.810 70.726 68.868 0.080 0.000 1.264 39 T HN 0.189 nan 8.240 nan 0.000 0.497 40 R N 1.109 121.531 120.500 -0.130 0.000 2.758 40 R HA 0.764 5.103 4.340 -0.002 0.000 0.265 40 R C -2.711 173.590 176.300 0.003 0.000 1.016 40 R CA -2.760 53.280 56.100 -0.101 0.000 1.040 40 R CB 0.496 30.667 30.300 -0.214 0.000 1.152 40 R HN 0.545 nan 8.270 nan 0.000 0.503 41 P HA 0.307 nan 4.420 nan 0.000 0.285 41 P C -0.346 177.052 177.300 0.163 0.000 1.259 41 P CA -0.298 62.866 63.100 0.106 0.000 0.794 41 P CB 0.669 32.422 31.700 0.089 0.000 0.940 42 I N 5.136 125.806 120.570 0.167 0.000 2.556 42 I HA 0.129 4.298 4.170 -0.002 0.000 0.284 42 I C -1.730 174.445 176.117 0.098 0.000 1.114 42 I CA -1.964 59.422 61.300 0.142 0.000 1.418 42 I CB -0.245 37.803 38.000 0.080 0.000 1.394 42 I HN 0.176 nan 8.210 nan 0.000 0.552 43 P HA 0.123 nan 4.420 nan 0.000 0.267 43 P C -0.890 176.442 177.300 0.053 0.000 1.205 43 P CA -0.098 63.042 63.100 0.067 0.000 0.765 43 P CB 0.352 32.088 31.700 0.059 0.000 0.828 44 R N 3.196 123.726 120.500 0.051 0.000 2.202 44 R HA 0.532 4.871 4.340 -0.002 0.000 0.334 44 R C -0.073 176.240 176.300 0.022 0.000 1.036 44 R CA -0.393 55.731 56.100 0.039 0.000 0.878 44 R CB 0.382 30.711 30.300 0.049 0.000 1.067 44 R HN 0.492 nan 8.270 nan 0.000 0.457 45 L N 0.353 121.581 121.223 0.007 0.000 2.322 45 L HA 0.452 4.791 4.340 -0.002 0.000 0.252 45 L C -0.073 176.776 176.870 -0.035 0.000 1.055 45 L CA -0.989 53.848 54.840 -0.006 0.000 0.849 45 L CB 2.265 44.327 42.059 0.005 0.000 1.446 45 L HN 0.482 nan 8.230 nan 0.000 0.416 46 S N -0.070 115.606 115.700 -0.040 0.000 2.554 46 S HA 0.080 4.549 4.470 -0.002 0.000 0.278 46 S C 0.670 175.231 174.600 -0.064 0.000 1.242 46 S CA -0.403 57.755 58.200 -0.069 0.000 1.051 46 S CB 1.421 64.584 63.200 -0.062 0.000 0.986 46 S HN 0.698 nan 8.310 nan 0.000 0.502 47 Q N 3.251 122.984 119.800 -0.112 0.000 2.197 47 Q HA -0.146 4.193 4.340 -0.002 0.000 0.207 47 Q C 1.598 177.595 176.000 -0.003 0.000 0.984 47 Q CA 2.674 58.429 55.803 -0.080 0.000 0.869 47 Q CB -0.782 27.800 28.738 -0.260 0.000 0.906 47 Q HN 0.842 nan 8.270 nan 0.000 0.426 48 S N -0.452 115.229 115.700 -0.032 0.000 2.478 48 S HA -0.011 4.458 4.470 -0.002 0.000 0.222 48 S C 0.673 175.264 174.600 -0.014 0.000 1.008 48 S CA 0.089 58.278 58.200 -0.018 0.000 0.928 48 S CB -0.106 63.076 63.200 -0.031 0.000 0.781 48 S HN 0.302 nan 8.310 nan 0.000 0.518 49 D N 3.623 124.013 120.400 -0.016 0.000 2.533 49 D HA 0.099 4.738 4.640 -0.002 0.000 0.236 49 D C -1.675 174.621 176.300 -0.007 0.000 1.137 49 D CA -1.332 52.661 54.000 -0.011 0.000 0.867 49 D CB 1.311 42.106 40.800 -0.009 0.000 1.170 49 D HN 0.092 nan 8.370 nan 0.000 0.474 50 P HA 0.002 nan 4.420 nan 0.000 0.223 50 P C 1.150 178.447 177.300 -0.006 0.000 1.151 50 P CA 0.735 63.829 63.100 -0.010 0.000 0.787 50 P CB 0.307 32.001 31.700 -0.010 0.000 0.788 51 R N -0.311 120.189 120.500 0.002 0.000 2.115 51 R HA 0.035 4.374 4.340 -0.002 0.000 0.230 51 R C 2.212 178.518 176.300 0.011 0.000 1.111 51 R CA 1.217 57.322 56.100 0.009 0.000 0.976 51 R CB -0.769 29.541 30.300 0.016 0.000 0.870 51 R HN 0.143 nan 8.270 nan 0.000 0.445 52 A N 0.934 123.760 122.820 0.010 0.000 1.898 52 A HA -0.191 4.128 4.320 -0.002 0.000 0.216 52 A C 1.944 179.529 177.584 0.001 0.000 1.181 52 A CA 1.408 53.456 52.037 0.019 0.000 0.620 52 A CB -0.276 18.740 19.000 0.026 0.000 0.819 52 A HN 0.164 nan 8.150 nan 0.000 0.442 53 E N -0.276 119.914 120.200 -0.016 0.000 2.153 53 E HA -0.165 4.184 4.350 -0.002 0.000 0.194 53 E C 1.926 178.493 176.600 -0.055 0.000 0.988 53 E CA 1.423 57.790 56.400 -0.055 0.000 0.811 53 E CB -0.130 29.536 29.700 -0.057 0.000 0.746 53 E HN 0.743 nan 8.360 nan 0.000 0.466 54 E N -0.540 119.645 120.200 -0.024 0.000 2.107 54 E HA -0.105 4.244 4.350 -0.002 0.000 0.191 54 E C 1.886 178.491 176.600 0.008 0.000 0.982 54 E CA 0.595 56.991 56.400 -0.008 0.000 0.809 54 E CB 0.028 29.731 29.700 0.005 0.000 0.756 54 E HN 0.259 nan 8.360 nan 0.000 0.459 55 L N 0.428 121.659 121.223 0.014 0.000 2.056 55 L HA -0.149 4.190 4.340 -0.002 0.000 0.207 55 L C 2.352 179.251 176.870 0.048 0.000 1.078 55 L CA 0.791 55.653 54.840 0.036 0.000 0.749 55 L CB -0.246 41.837 42.059 0.040 0.000 0.901 55 L HN 0.226 nan 8.230 nan 0.000 0.433 56 I N -0.277 120.270 120.570 -0.039 0.000 2.202 56 I HA -0.261 3.908 4.170 -0.002 0.000 0.242 56 I C 2.575 178.644 176.117 -0.080 0.000 1.091 56 I CA 1.155 62.326 61.300 -0.216 0.000 1.368 56 I CB -0.144 37.604 38.000 -0.420 0.000 1.058 56 I HN 0.218 nan 8.210 nan 0.000 0.410 57 E N 1.373 121.533 120.200 -0.067 0.000 2.150 57 E HA -0.210 4.139 4.350 -0.002 0.000 0.193 57 E C 1.585 178.224 176.600 0.065 0.000 0.985 57 E CA 1.413 57.800 56.400 -0.023 0.000 0.814 57 E CB -0.198 29.470 29.700 -0.054 0.000 0.752 57 E HN 0.360 nan 8.360 nan 0.000 0.466 58 N N 0.404 119.148 118.700 0.073 0.000 2.515 58 N HA -0.010 4.729 4.740 -0.002 0.000 0.191 58 N C -0.738 174.869 175.510 0.161 0.000 1.182 58 N CA 0.372 53.488 53.050 0.109 0.000 0.879 58 N CB 0.094 38.635 38.487 0.089 0.000 0.984 58 N HN 0.146 nan 8.380 nan 0.000 0.453 59 E N 0.260 120.586 120.200 0.209 0.000 2.228 59 E HA -0.244 4.105 4.350 -0.002 0.000 0.213 59 E C -1.022 175.614 176.600 0.059 0.000 1.282 59 E CA 0.642 57.193 56.400 0.252 0.000 0.707 59 E CB -0.961 28.879 29.700 0.232 0.000 1.150 59 E HN 0.496 nan 8.360 nan 0.000 0.362 60 E N 0.165 120.367 120.200 0.003 0.000 2.256 60 E HA 0.376 4.725 4.350 -0.002 0.000 0.267 60 E C -2.391 173.994 176.600 -0.358 0.000 0.892 60 E CA -2.348 53.855 56.400 -0.327 0.000 0.775 60 E CB 1.753 31.393 29.700 -0.100 0.000 1.207 60 E HN -0.034 nan 8.360 nan 0.000 0.420 61 P HA 0.084 nan 4.420 nan 0.000 0.272 61 P C -0.906 176.321 177.300 -0.122 0.000 1.240 61 P CA -0.172 62.651 63.100 -0.463 0.000 0.791 61 P CB 0.908 32.256 31.700 -0.587 0.000 0.978 62 V N 1.598 121.514 119.914 0.002 0.000 2.871 62 V HA 0.090 4.209 4.120 -0.002 0.000 0.283 62 V C -1.129 175.017 176.094 0.088 0.000 1.422 62 V CA -0.692 61.645 62.300 0.062 0.000 0.943 62 V CB 2.181 34.061 31.823 0.095 0.000 1.125 62 V HN 0.190 nan 8.190 nan 0.000 0.440 63 V N 7.749 127.696 119.914 0.056 0.000 2.432 63 V HA 0.433 4.552 4.120 -0.002 0.000 0.271 63 V C 0.151 176.259 176.094 0.024 0.000 1.046 63 V CA -0.221 62.109 62.300 0.050 0.000 0.945 63 V CB 1.298 33.147 31.823 0.042 0.000 0.992 63 V HN 0.667 nan 8.190 nan 0.000 0.471 64 L N 5.354 126.573 121.223 -0.007 0.000 2.255 64 L HA 0.301 4.640 4.340 -0.002 0.000 0.289 64 L C 1.529 178.311 176.870 -0.147 0.000 1.046 64 L CA -0.182 54.600 54.840 -0.098 0.000 0.816 64 L CB 1.559 43.498 42.059 -0.199 0.000 1.197 64 L HN 0.848 nan 8.230 nan 0.000 0.427 65 T N -2.996 111.486 114.554 -0.120 0.000 3.067 65 T HA -0.028 4.321 4.350 -0.002 0.000 0.261 65 T C 0.584 175.184 174.700 -0.166 0.000 1.110 65 T CA 0.546 62.580 62.100 -0.111 0.000 1.113 65 T CB -0.144 68.688 68.868 -0.060 0.000 0.917 65 T HN 0.644 nan 8.240 nan 0.000 0.499 66 D N 1.056 121.317 120.400 -0.232 0.000 2.908 66 D HA 0.098 4.737 4.640 -0.002 0.000 0.361 66 D C 1.244 177.303 176.300 -0.402 0.000 1.416 66 D CA 0.013 53.855 54.000 -0.262 0.000 0.796 66 D CB -0.236 40.447 40.800 -0.196 0.000 1.185 66 D HN 0.372 nan 8.370 nan 0.000 0.451 67 T N -2.917 111.300 114.554 -0.562 0.000 2.857 67 T HA -0.112 4.237 4.350 -0.002 0.000 0.266 67 T C 1.107 175.447 174.700 -0.600 0.000 1.048 67 T CA 0.631 62.215 62.100 -0.860 0.000 1.139 67 T CB -0.347 67.729 68.868 -1.320 0.000 0.874 67 T HN 0.161 nan 8.240 nan 0.000 0.455 68 N N -0.044 118.394 118.700 -0.437 0.000 2.828 68 N HA -0.157 4.582 4.740 -0.002 0.000 0.248 68 N C 0.793 176.100 175.510 -0.337 0.000 1.044 68 N CA 0.831 53.696 53.050 -0.309 0.000 0.851 68 N CB -1.608 36.713 38.487 -0.277 0.000 1.136 68 N HN 0.393 nan 8.380 nan 0.000 0.572 69 L N 1.316 122.242 121.223 -0.495 0.000 2.054 69 L HA -0.195 4.144 4.340 -0.002 0.000 0.220 69 L C 1.652 178.124 176.870 -0.663 0.000 1.081 69 L CA 2.610 57.107 54.840 -0.572 0.000 0.780 69 L CB -0.182 41.469 42.059 -0.679 0.000 0.893 69 L HN 0.330 nan 8.230 nan 0.000 0.438 70 V N -4.659 114.850 119.914 -0.676 0.000 2.909 70 V HA 0.146 4.265 4.120 -0.002 0.000 0.362 70 V C 1.399 177.177 176.094 -0.527 0.000 1.356 70 V CA -0.292 61.411 62.300 -0.996 0.000 1.195 70 V CB -1.250 29.861 31.823 -1.187 0.000 1.256 70 V HN 0.444 nan 8.190 nan 0.000 0.567 71 Y N 3.109 123.180 120.300 -0.382 0.000 2.062 71 Y HA -0.132 4.418 4.550 0.001 0.000 0.276 71 Y C -0.611 175.163 175.900 -0.210 0.000 1.189 71 Y CA 2.895 60.841 58.100 -0.257 0.000 1.130 71 Y CB -1.483 36.867 38.460 -0.183 0.000 0.959 71 Y HN 0.406 nan 8.280 nan 0.000 0.499 72 P HA -0.079 nan 4.420 nan 0.000 0.222 72 P C 0.975 177.994 177.300 -0.468 0.000 1.147 72 P CA 2.028 64.903 63.100 -0.375 0.000 0.790 72 P CB -0.264 31.435 31.700 -0.002 0.000 0.780 73 A N -1.043 121.364 122.820 -0.689 0.000 2.218 73 A HA 0.047 4.366 4.320 -0.002 0.000 0.209 73 A C 1.900 178.823 177.584 -1.102 0.000 1.168 73 A CA 0.341 51.416 52.037 -1.604 0.000 0.804 73 A CB -1.214 16.624 19.000 -1.937 0.000 0.834 73 A HN 0.115 nan 8.150 nan 0.000 0.482 74 L N 0.094 120.922 121.223 -0.659 0.000 2.191 74 L HA -0.207 4.132 4.340 -0.002 0.000 0.212 74 L C 2.498 179.196 176.870 -0.288 0.000 1.103 74 L CA 1.715 56.307 54.840 -0.412 0.000 0.769 74 L CB -0.432 41.435 42.059 -0.321 0.000 0.908 74 L HN 0.574 nan 8.230 nan 0.000 0.438 75 K N -1.027 119.183 120.400 -0.317 0.000 2.288 75 K HA -0.136 4.183 4.320 -0.002 0.000 0.201 75 K C -0.017 176.529 176.600 -0.090 0.000 1.048 75 K CA 0.121 56.283 56.287 -0.208 0.000 0.956 75 K CB -0.335 32.000 32.500 -0.274 0.000 0.746 75 K HN 0.020 nan 8.250 nan 0.000 0.461 76 W N 4.397 125.513 121.300 -0.305 0.000 2.443 76 W HA -0.007 4.655 4.660 0.004 0.000 0.335 76 W C 0.101 176.604 176.519 -0.026 0.000 1.382 76 W CA -0.552 56.700 57.345 -0.156 0.000 1.305 76 W CB -0.355 29.090 29.460 -0.023 0.000 1.283 76 W HN 0.367 nan 8.180 nan 0.000 0.567 77 D N 0.464 121.011 120.400 0.244 0.000 2.712 77 D HA 0.364 5.003 4.640 -0.002 0.000 0.252 77 D C 0.943 177.377 176.300 0.223 0.000 1.123 77 D CA -0.738 53.382 54.000 0.199 0.000 1.109 77 D CB 0.339 41.221 40.800 0.137 0.000 1.313 77 D HN 0.157 nan 8.370 nan 0.000 0.629 78 L N -0.571 120.771 121.223 0.198 0.000 1.994 78 L HA -0.103 4.236 4.340 -0.002 0.000 0.208 78 L C 2.552 179.543 176.870 0.202 0.000 1.071 78 L CA 1.928 56.915 54.840 0.246 0.000 0.745 78 L CB -0.618 41.548 42.059 0.179 0.000 0.892 78 L HN 0.667 nan 8.230 nan 0.000 0.431 79 E N 0.029 120.317 120.200 0.147 0.000 2.068 79 E HA -0.383 3.966 4.350 -0.002 0.000 0.207 79 E C 2.238 178.882 176.600 0.073 0.000 1.032 79 E CA 2.337 58.801 56.400 0.106 0.000 0.839 79 E CB -0.618 29.140 29.700 0.097 0.000 0.758 79 E HN 0.442 nan 8.360 nan 0.000 0.457 80 Y N 0.807 121.095 120.300 -0.020 0.000 2.165 80 Y HA -0.205 4.345 4.550 -0.000 0.000 0.286 80 Y C 2.031 177.805 175.900 -0.210 0.000 1.155 80 Y CA 2.061 60.114 58.100 -0.078 0.000 1.164 80 Y CB -0.152 38.287 38.460 -0.035 0.000 0.978 80 Y HN 0.090 nan 8.280 nan 0.000 0.513 81 L N -0.283 120.836 121.223 -0.174 0.000 2.027 81 L HA -0.212 4.127 4.340 -0.002 0.000 0.206 81 L C 2.603 179.006 176.870 -0.777 0.000 1.074 81 L CA 1.584 56.083 54.840 -0.569 0.000 0.745 81 L CB -0.789 40.955 42.059 -0.524 0.000 0.898 81 L HN 0.227 nan 8.230 nan 0.000 0.433 82 Q N 0.881 120.394 119.800 -0.479 0.000 2.082 82 Q HA -0.323 4.016 4.340 -0.002 0.000 0.211 82 Q C 1.977 177.846 176.000 -0.219 0.000 1.002 82 Q CA 2.333 58.008 55.803 -0.213 0.000 0.868 82 Q CB -0.219 28.575 28.738 0.093 0.000 0.931 82 Q HN 0.310 nan 8.270 nan 0.000 0.414 83 E N -0.864 119.198 120.200 -0.230 0.000 2.338 83 E HA -0.098 4.251 4.350 -0.002 0.000 0.197 83 E C 0.804 177.223 176.600 -0.301 0.000 1.007 83 E CA 1.249 57.515 56.400 -0.222 0.000 0.849 83 E CB 0.097 29.677 29.700 -0.201 0.000 0.774 83 E HN 0.448 nan 8.360 nan 0.000 0.506 84 N N -1.180 117.257 118.700 -0.437 0.000 2.266 84 N HA 0.079 4.818 4.740 -0.002 0.000 0.217 84 N C 1.231 176.530 175.510 -0.351 0.000 1.211 84 N CA 0.039 52.826 53.050 -0.438 0.000 0.881 84 N CB 0.281 38.352 38.487 -0.693 0.000 1.153 84 N HN 0.163 nan 8.380 nan 0.000 0.489 85 I N 1.103 121.428 120.570 -0.409 0.000 2.676 85 I HA 0.024 4.193 4.170 -0.002 0.000 0.259 85 I C 0.801 176.880 176.117 -0.064 0.000 1.194 85 I CA 0.828 61.964 61.300 -0.273 0.000 1.473 85 I CB -0.064 37.668 38.000 -0.447 0.000 1.096 85 I HN 0.165 nan 8.210 nan 0.000 0.443 86 G N -0.400 108.357 108.800 -0.070 0.000 2.756 86 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.678 86 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.678 86 G C -0.113 174.824 174.900 0.062 0.000 1.349 86 G CA -0.167 44.924 45.100 -0.015 0.000 0.847 86 G HN 0.566 nan 8.290 nan 0.000 0.548 87 N N 0.419 119.134 118.700 0.025 0.000 3.124 87 N HA 0.668 5.407 4.740 -0.002 0.000 0.284 87 N C 0.785 176.262 175.510 -0.055 0.000 1.209 87 N CA 1.191 54.263 53.050 0.037 0.000 1.149 87 N CB 0.770 39.278 38.487 0.036 0.000 1.434 87 N HN 1.796 nan 8.380 nan 0.000 0.529 88 G N -0.725 107.973 108.800 -0.171 0.000 2.932 88 G HA2 0.552 4.511 3.960 -0.002 0.000 0.283 88 G HA3 0.552 4.511 3.960 -0.002 0.000 0.283 88 G C -1.322 173.229 174.900 -0.581 0.000 1.336 88 G CA -0.369 44.512 45.100 -0.364 0.000 1.056 88 G HN 0.463 nan 8.290 nan 0.000 0.522 89 D N -0.465 119.592 120.400 -0.571 0.000 2.233 89 D HA 0.502 5.141 4.640 -0.002 0.000 0.240 89 D C -1.014 174.962 176.300 -0.541 0.000 1.074 89 D CA 0.237 53.973 54.000 -0.441 0.000 0.838 89 D CB 1.346 42.018 40.800 -0.214 0.000 1.124 89 D HN 0.133 nan 8.370 nan 0.000 0.475 90 F N 1.226 121.165 119.950 -0.019 0.000 2.427 90 F HA 0.288 4.812 4.527 -0.005 0.000 0.348 90 F C 0.412 176.155 175.800 -0.095 0.000 1.125 90 F CA -1.158 56.816 58.000 -0.043 0.000 0.989 90 F CB 1.422 40.398 39.000 -0.041 0.000 1.165 90 F HN 0.124 nan 8.300 nan 0.000 0.442 91 S N 2.695 118.449 115.700 0.091 0.000 2.515 91 S HA 0.322 4.791 4.470 -0.002 0.000 0.285 91 S C -0.208 174.349 174.600 -0.071 0.000 1.265 91 S CA -0.572 57.606 58.200 -0.036 0.000 1.079 91 S CB 0.676 63.878 63.200 0.004 0.000 0.877 91 S HN 0.358 nan 8.310 nan 0.000 0.493 92 V N 4.521 124.325 119.914 -0.183 0.000 2.443 92 V HA 0.343 4.462 4.120 -0.002 0.000 0.293 92 V C -0.983 175.043 176.094 -0.113 0.000 1.021 92 V CA -0.788 61.458 62.300 -0.090 0.000 0.848 92 V CB 0.667 32.471 31.823 -0.031 0.000 0.998 92 V HN 0.821 nan 8.190 nan 0.000 0.424 93 Y N 2.153 122.525 120.300 0.121 0.000 2.320 93 Y HA 0.647 5.196 4.550 -0.002 0.000 0.324 93 Y C 0.743 176.890 175.900 0.412 0.000 1.190 93 Y CA -0.173 58.073 58.100 0.242 0.000 1.215 93 Y CB 1.917 40.534 38.460 0.261 0.000 1.221 93 Y HN 0.573 nan 8.280 nan 0.000 0.486 94 S N 1.661 117.669 115.700 0.514 0.000 2.614 94 S HA 0.856 5.325 4.470 -0.002 0.000 0.275 94 S C -1.446 173.259 174.600 0.176 0.000 1.161 94 S CA -0.389 58.028 58.200 0.362 0.000 0.969 94 S CB 0.603 63.921 63.200 0.197 0.000 1.059 94 S HN 0.893 nan 8.310 nan 0.000 0.482 95 A N 2.625 125.437 122.820 -0.012 0.000 2.486 95 A HA 0.748 5.067 4.320 -0.002 0.000 0.300 95 A C -0.144 177.336 177.584 -0.173 0.000 1.048 95 A CA -0.540 51.359 52.037 -0.229 0.000 0.696 95 A CB 1.806 20.412 19.000 -0.655 0.000 1.278 95 A HN 1.091 nan 8.150 nan 0.000 0.405 96 S N 1.587 117.208 115.700 -0.131 0.000 3.812 96 S HA 0.538 5.007 4.470 -0.002 0.000 0.195 96 S C 0.005 174.529 174.600 -0.126 0.000 1.460 96 S CA 0.562 58.708 58.200 -0.091 0.000 1.052 96 S CB -0.869 62.295 63.200 -0.060 0.000 1.385 96 S HN 1.849 nan 8.310 nan 0.000 0.490 97 T N 0.950 115.405 114.554 -0.166 0.000 2.752 97 T HA 0.118 4.467 4.350 -0.002 0.000 0.309 97 T C 0.346 174.917 174.700 -0.215 0.000 1.863 97 T CA -0.462 61.493 62.100 -0.241 0.000 1.000 97 T CB -0.231 68.456 68.868 -0.302 0.000 1.902 97 T HN 0.586 nan 8.240 nan 0.000 0.519 98 H N 0.762 119.832 119.070 0.000 0.000 2.529 98 H HA 0.328 4.882 4.556 -0.002 0.000 0.277 98 H C 0.414 175.810 175.328 0.112 0.000 0.999 98 H CA 0.069 56.164 56.048 0.079 0.000 1.256 98 H CB 0.118 29.954 29.762 0.123 0.000 1.402 98 H HN 0.223 nan 8.280 nan 0.000 0.566 99 K N 1.023 121.412 120.400 -0.018 0.000 2.262 99 K HA 0.182 4.501 4.320 -0.002 0.000 0.282 99 K C -1.208 175.381 176.600 -0.019 0.000 1.066 99 K CA -0.573 55.759 56.287 0.075 0.000 0.901 99 K CB 0.716 33.248 32.500 0.052 0.000 1.089 99 K HN 0.005 nan 8.250 nan 0.000 0.476 100 F N 3.981 124.013 119.950 0.136 0.000 2.467 100 F HA 0.143 4.668 4.527 -0.002 0.000 0.349 100 F C 0.220 176.078 175.800 0.095 0.000 1.182 100 F CA -0.811 57.272 58.000 0.138 0.000 1.279 100 F CB 0.295 39.412 39.000 0.194 0.000 1.626 100 F HN 0.319 nan 8.300 nan 0.000 0.596 101 L N 4.346 125.688 121.223 0.198 0.000 2.600 101 L HA 0.026 4.365 4.340 -0.002 0.000 0.278 101 L C -0.303 176.699 176.870 0.220 0.000 1.139 101 L CA -0.152 54.796 54.840 0.181 0.000 0.933 101 L CB -0.686 41.468 42.059 0.158 0.000 1.266 101 L HN 0.402 nan 8.230 nan 0.000 0.471 102 Y N 6.349 126.651 120.300 0.004 0.000 2.544 102 Y HA 0.275 4.824 4.550 -0.002 0.000 0.330 102 Y C -0.533 175.365 175.900 -0.003 0.000 1.136 102 Y CA -0.356 57.684 58.100 -0.100 0.000 1.417 102 Y CB 0.062 38.341 38.460 -0.302 0.000 1.229 102 Y HN 0.597 nan 8.280 nan 0.000 0.532 103 Y N 2.928 122.852 120.300 -0.627 0.000 2.602 103 Y HA 0.577 5.126 4.550 -0.002 0.000 0.330 103 Y C -1.011 174.301 175.900 -0.979 0.000 1.114 103 Y CA -1.801 55.942 58.100 -0.594 0.000 1.182 103 Y CB 0.923 39.302 38.460 -0.134 0.000 1.305 103 Y HN 0.546 nan 8.280 nan 0.000 0.502 104 D N 0.699 120.838 120.400 -0.435 0.000 2.308 104 D HA 0.203 4.842 4.640 -0.002 0.000 0.242 104 D C 0.013 176.275 176.300 -0.065 0.000 1.059 104 D CA -0.349 53.449 54.000 -0.337 0.000 0.830 104 D CB 1.677 42.376 40.800 -0.167 0.000 1.161 104 D HN 0.837 nan 8.370 nan 0.000 0.494 105 E N 2.173 122.329 120.200 -0.072 0.000 2.072 105 E HA -0.140 4.209 4.350 -0.002 0.000 0.190 105 E C 1.244 177.875 176.600 0.051 0.000 0.982 105 E CA 0.724 57.156 56.400 0.054 0.000 0.803 105 E CB 0.301 30.010 29.700 0.015 0.000 0.755 105 E HN 0.309 nan 8.360 nan 0.000 0.453 106 K N 1.413 121.824 120.400 0.018 0.000 2.059 106 K HA -0.184 4.135 4.320 -0.002 0.000 0.212 106 K C 1.807 178.432 176.600 0.042 0.000 1.050 106 K CA 1.502 57.805 56.287 0.026 0.000 0.927 106 K CB -0.077 32.432 32.500 0.016 0.000 0.714 106 K HN -0.044 nan 8.250 nan 0.000 0.447 107 K N -0.138 120.285 120.400 0.038 0.000 2.486 107 K HA 0.092 4.411 4.320 -0.002 0.000 0.194 107 K C 1.822 178.462 176.600 0.067 0.000 1.033 107 K CA 0.432 56.753 56.287 0.057 0.000 1.004 107 K CB 0.028 32.542 32.500 0.023 0.000 0.798 107 K HN 0.145 nan 8.250 nan 0.000 0.495 108 M N 0.303 119.943 119.600 0.067 0.000 2.195 108 M HA -0.216 4.263 4.480 -0.002 0.000 0.260 108 M C 2.339 178.690 176.300 0.085 0.000 1.066 108 M CA 1.537 56.886 55.300 0.082 0.000 1.089 108 M CB -0.488 32.166 32.600 0.090 0.000 1.377 108 M HN 0.238 nan 8.290 nan 0.000 0.411 109 A N 0.883 123.744 122.820 0.068 0.000 1.940 109 A HA -0.189 4.130 4.320 -0.002 0.000 0.219 109 A C 1.770 179.381 177.584 0.045 0.000 1.176 109 A CA 1.847 53.913 52.037 0.048 0.000 0.631 109 A CB -0.753 18.268 19.000 0.035 0.000 0.814 109 A HN 0.495 nan 8.150 nan 0.000 0.446 110 N N -1.075 117.678 118.700 0.090 0.000 2.223 110 N HA -0.048 4.691 4.740 -0.002 0.000 0.185 110 N C -0.607 174.863 175.510 -0.067 0.000 1.016 110 N CA 0.908 54.001 53.050 0.073 0.000 0.863 110 N CB -0.227 38.418 38.487 0.264 0.000 0.983 110 N HN 0.433 nan 8.380 nan 0.000 0.429 111 F N 0.633 120.547 119.950 -0.059 0.000 2.577 111 F HA 0.336 4.862 4.527 -0.002 0.000 0.344 111 F C 1.074 176.875 175.800 0.002 0.000 1.145 111 F CA -0.798 57.171 58.000 -0.052 0.000 0.996 111 F CB 1.776 40.663 39.000 -0.189 0.000 1.248 111 F HN -0.293 nan 8.300 nan 0.000 0.447 112 Q N 0.829 120.699 119.800 0.116 0.000 2.062 112 Q HA 0.004 4.343 4.340 -0.002 0.000 0.196 112 Q C 0.693 176.767 176.000 0.123 0.000 0.967 112 Q CA 0.948 56.805 55.803 0.091 0.000 0.832 112 Q CB -0.105 28.653 28.738 0.033 0.000 0.899 112 Q HN 0.439 nan 8.270 nan 0.000 0.442 113 N N 0.646 119.438 118.700 0.153 0.000 2.715 113 N HA 0.018 4.757 4.740 -0.002 0.000 0.254 113 N C -1.206 174.455 175.510 0.251 0.000 1.306 113 N CA 0.165 53.310 53.050 0.159 0.000 0.956 113 N CB -0.653 37.922 38.487 0.146 0.000 1.296 113 N HN 0.033 nan 8.380 nan 0.000 0.512 114 F N -0.172 119.792 119.950 0.024 0.000 2.828 114 F HA 0.384 4.910 4.527 -0.002 0.000 0.355 114 F C -0.247 175.494 175.800 -0.099 0.000 1.200 114 F CA -0.965 57.020 58.000 -0.025 0.000 1.062 114 F CB 0.340 39.305 39.000 -0.059 0.000 1.351 114 F HN -0.176 nan 8.300 nan 0.000 0.504 115 K N 6.161 126.241 120.400 -0.534 0.000 2.172 115 K HA 0.694 5.013 4.320 -0.002 0.000 0.276 115 K C -2.870 173.138 176.600 -0.987 0.000 1.013 115 K CA -1.698 54.245 56.287 -0.573 0.000 0.913 115 K CB -0.179 32.132 32.500 -0.314 0.000 1.055 115 K HN 0.497 nan 8.250 nan 0.000 0.461 116 P HA 0.243 nan 4.420 nan 0.000 0.271 116 P C 0.218 177.240 177.300 -0.463 0.000 1.220 116 P CA -0.120 62.454 63.100 -0.877 0.000 0.768 116 P CB 1.126 32.264 31.700 -0.936 0.000 0.848 117 R N 0.938 121.237 120.500 -0.334 0.000 2.359 117 R HA 0.257 4.596 4.340 -0.002 0.000 0.231 117 R C 0.985 177.233 176.300 -0.087 0.000 0.913 117 R CA 0.470 56.464 56.100 -0.177 0.000 1.075 117 R CB -0.785 29.430 30.300 -0.141 0.000 1.087 117 R HN 0.702 nan 8.270 nan 0.000 0.515 118 S N 0.568 116.266 115.700 -0.004 0.000 2.775 118 S HA 0.390 4.859 4.470 -0.002 0.000 0.277 118 S C -1.618 173.137 174.600 0.259 0.000 1.156 118 S CA -0.894 57.374 58.200 0.113 0.000 1.081 118 S CB 0.634 63.931 63.200 0.160 0.000 1.054 118 S HN 0.324 nan 8.310 nan 0.000 0.482 119 N N 3.208 122.011 118.700 0.171 0.000 2.419 119 N HA 0.289 5.028 4.740 -0.002 0.000 0.277 119 N C -0.033 175.543 175.510 0.111 0.000 1.006 119 N CA -0.541 52.602 53.050 0.155 0.000 0.923 119 N CB 1.777 40.300 38.487 0.060 0.000 1.140 119 N HN 0.727 nan 8.380 nan 0.000 0.488 120 R N 1.147 121.666 120.500 0.031 0.000 2.707 120 R HA 0.151 4.490 4.340 -0.002 0.000 0.270 120 R C -0.471 175.736 176.300 -0.155 0.000 1.083 120 R CA 0.072 56.022 56.100 -0.250 0.000 1.182 120 R CB 0.636 30.660 30.300 -0.460 0.000 1.084 120 R HN 0.666 nan 8.270 nan 0.000 0.528 121 E N 1.286 121.364 120.200 -0.202 0.000 2.506 121 E HA 0.081 4.430 4.350 -0.002 0.000 0.308 121 E C -1.476 175.059 176.600 -0.108 0.000 0.931 121 E CA -0.595 55.741 56.400 -0.107 0.000 0.800 121 E CB 0.974 30.649 29.700 -0.042 0.000 1.292 121 E HN 0.541 nan 8.360 nan 0.000 0.401 122 E N 4.630 124.778 120.200 -0.087 0.000 2.366 122 E HA 0.399 4.748 4.350 -0.002 0.000 0.266 122 E C 0.305 176.885 176.600 -0.033 0.000 1.051 122 E CA 0.171 56.532 56.400 -0.064 0.000 0.884 122 E CB 1.223 30.884 29.700 -0.065 0.000 1.006 122 E HN 0.636 nan 8.360 nan 0.000 0.417 123 M N -1.006 118.589 119.600 -0.008 0.000 3.472 123 M HA 0.456 4.935 4.480 -0.002 0.000 0.293 123 M C -1.372 174.960 176.300 0.053 0.000 1.316 123 M CA -1.162 54.142 55.300 0.006 0.000 0.857 123 M CB 1.547 34.149 32.600 0.004 0.000 1.708 123 M HN -0.103 nan 8.290 nan 0.000 0.505 124 K N 0.338 120.756 120.400 0.031 0.000 2.098 124 K HA 0.400 4.719 4.320 -0.002 0.000 0.258 124 K C 0.146 176.880 176.600 0.223 0.000 0.973 124 K CA -0.479 55.891 56.287 0.138 0.000 0.898 124 K CB 1.518 34.068 32.500 0.083 0.000 1.057 124 K HN 0.725 nan 8.250 nan 0.000 0.447 125 F N 2.205 122.369 119.950 0.356 0.000 2.091 125 F HA -0.308 4.214 4.527 -0.009 0.000 0.299 125 F C 2.542 178.452 175.800 0.184 0.000 1.103 125 F CA 2.473 60.635 58.000 0.271 0.000 1.228 125 F CB -0.218 38.902 39.000 0.201 0.000 0.984 125 F HN 0.850 nan 8.300 nan 0.000 0.477 126 H N -1.621 117.661 119.070 0.352 0.000 2.387 126 H HA -0.114 4.446 4.556 0.008 0.000 0.299 126 H C 1.905 177.298 175.328 0.108 0.000 1.099 126 H CA 1.812 57.979 56.048 0.198 0.000 1.315 126 H CB -0.913 28.936 29.762 0.145 0.000 1.380 126 H HN 0.396 nan 8.280 nan 0.000 0.513 127 E N -0.226 119.653 120.200 -0.536 0.000 2.106 127 E HA -0.132 4.217 4.350 -0.002 0.000 0.192 127 E C 1.730 178.282 176.600 -0.080 0.000 0.984 127 E CA 0.969 57.191 56.400 -0.296 0.000 0.806 127 E CB -0.199 29.315 29.700 -0.310 0.000 0.750 127 E HN 0.520 nan 8.360 nan 0.000 0.458 128 F N 1.424 121.255 119.950 -0.198 0.000 2.102 128 F HA -0.197 4.329 4.527 -0.001 0.000 0.298 128 F C 2.049 177.738 175.800 -0.184 0.000 1.105 128 F CA 1.089 58.964 58.000 -0.207 0.000 1.239 128 F CB -0.413 38.382 39.000 -0.341 0.000 0.991 128 F HN -0.228 nan 8.300 nan 0.000 0.474 129 V N 0.630 120.291 119.914 -0.422 0.000 2.490 129 V HA -0.258 3.861 4.120 -0.002 0.000 0.250 129 V C 2.363 178.319 176.094 -0.230 0.000 1.061 129 V CA 2.058 64.121 62.300 -0.395 0.000 1.064 129 V CB -0.827 30.940 31.823 -0.093 0.000 0.670 129 V HN 0.377 nan 8.190 nan 0.000 0.461 130 E N 0.279 120.408 120.200 -0.119 0.000 2.012 130 E HA -0.245 4.104 4.350 -0.002 0.000 0.197 130 E C 2.339 178.882 176.600 -0.095 0.000 1.007 130 E CA 1.397 57.761 56.400 -0.059 0.000 0.816 130 E CB -0.148 29.548 29.700 -0.007 0.000 0.762 130 E HN 0.493 nan 8.360 nan 0.000 0.451 131 K N 0.407 120.738 120.400 -0.115 0.000 2.280 131 K HA -0.124 4.195 4.320 -0.002 0.000 0.202 131 K C 2.063 178.580 176.600 -0.139 0.000 1.047 131 K CA 0.311 56.544 56.287 -0.091 0.000 0.942 131 K CB -0.017 32.458 32.500 -0.041 0.000 0.739 131 K HN 0.137 nan 8.250 nan 0.000 0.457 132 L N 1.650 122.710 121.223 -0.272 0.000 2.007 132 L HA -0.208 4.131 4.340 -0.002 0.000 0.205 132 L C 2.795 179.570 176.870 -0.159 0.000 1.073 132 L CA 2.254 56.920 54.840 -0.290 0.000 0.744 132 L CB -1.448 40.294 42.059 -0.529 0.000 0.898 132 L HN 0.223 nan 8.230 nan 0.000 0.435 133 Q N -0.484 119.233 119.800 -0.139 0.000 2.096 133 Q HA -0.290 4.049 4.340 -0.002 0.000 0.204 133 Q C 1.937 177.908 176.000 -0.047 0.000 0.982 133 Q CA 2.088 57.847 55.803 -0.074 0.000 0.850 133 Q CB -1.245 27.461 28.738 -0.053 0.000 0.901 133 Q HN 0.621 nan 8.270 nan 0.000 0.422 134 D N 0.276 120.648 120.400 -0.047 0.000 2.108 134 D HA -0.142 4.497 4.640 -0.002 0.000 0.190 134 D C 1.817 178.105 176.300 -0.021 0.000 0.995 134 D CA 1.623 55.607 54.000 -0.026 0.000 0.834 134 D CB -0.423 40.363 40.800 -0.023 0.000 0.967 134 D HN 0.574 nan 8.370 nan 0.000 0.446 135 I N 0.386 120.941 120.570 -0.026 0.000 2.113 135 I HA -0.398 3.771 4.170 -0.002 0.000 0.242 135 I C 2.969 179.083 176.117 -0.006 0.000 1.057 135 I CA 2.304 63.597 61.300 -0.011 0.000 1.314 135 I CB -0.833 37.162 38.000 -0.008 0.000 1.022 135 I HN 0.224 nan 8.210 nan 0.000 0.408 136 Q N 0.257 120.048 119.800 -0.015 0.000 2.084 136 Q HA -0.312 4.027 4.340 -0.002 0.000 0.202 136 Q C 2.033 178.032 176.000 -0.002 0.000 0.978 136 Q CA 2.003 57.802 55.803 -0.006 0.000 0.844 136 Q CB -1.010 27.719 28.738 -0.014 0.000 0.898 136 Q HN 0.675 nan 8.270 nan 0.000 0.426 137 Q N 0.011 119.807 119.800 -0.006 0.000 2.167 137 Q HA -0.121 4.218 4.340 -0.002 0.000 0.202 137 Q C 1.733 177.735 176.000 0.003 0.000 0.970 137 Q CA 1.495 57.297 55.803 -0.001 0.000 0.855 137 Q CB 0.100 28.837 28.738 -0.003 0.000 0.911 137 Q HN 0.781 nan 8.270 nan 0.000 0.438 138 R N -1.417 119.085 120.500 0.003 0.000 2.609 138 R HA 0.294 4.633 4.340 -0.002 0.000 0.326 138 R C 0.661 176.967 176.300 0.010 0.000 1.090 138 R CA 0.403 56.507 56.100 0.006 0.000 1.072 138 R CB -0.260 30.043 30.300 0.005 0.000 1.330 138 R HN 0.130 nan 8.270 nan 0.000 0.572 139 G N 0.693 109.500 108.800 0.011 0.000 2.449 139 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.304 139 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.304 139 G C 0.430 175.343 174.900 0.021 0.000 0.962 139 G CA 0.417 45.527 45.100 0.016 0.000 0.943 139 G HN 0.684 nan 8.290 nan 0.000 0.514 140 G N -1.210 107.602 108.800 0.020 0.000 2.572 140 G HA2 0.495 4.454 3.960 -0.002 0.000 0.261 140 G HA3 0.495 4.454 3.960 -0.002 0.000 0.261 140 G C 0.791 175.713 174.900 0.035 0.000 1.197 140 G CA 0.014 45.129 45.100 0.024 0.000 0.870 140 G HN 0.249 nan 8.290 nan 0.000 0.548 141 E N -0.183 120.038 120.200 0.035 0.000 2.385 141 E HA -0.025 4.324 4.350 -0.002 0.000 0.194 141 E C 0.916 177.544 176.600 0.046 0.000 1.013 141 E CA 0.007 56.435 56.400 0.047 0.000 0.866 141 E CB 0.135 29.859 29.700 0.039 0.000 0.832 141 E HN 0.713 nan 8.360 nan 0.000 0.500 142 E N 1.705 121.928 120.200 0.037 0.000 2.415 142 E HA 0.071 4.420 4.350 -0.002 0.000 0.263 142 E C -0.384 176.268 176.600 0.086 0.000 0.995 142 E CA 0.164 56.591 56.400 0.044 0.000 0.915 142 E CB 0.541 30.266 29.700 0.041 0.000 0.951 142 E HN -0.045 nan 8.360 nan 0.000 0.449 143 R N 2.906 123.485 120.500 0.133 0.000 2.919 143 R HA 0.671 5.010 4.340 -0.002 0.000 0.260 143 R C -0.877 175.686 176.300 0.439 0.000 1.067 143 R CA -0.782 55.470 56.100 0.254 0.000 1.003 143 R CB 1.330 31.829 30.300 0.331 0.000 1.192 143 R HN 0.403 nan 8.270 nan 0.000 0.488 144 L N 0.611 122.086 121.223 0.420 0.000 2.434 144 L HA 0.512 4.851 4.340 -0.002 0.000 0.260 144 L C -1.580 175.375 176.870 0.142 0.000 0.983 144 L CA -0.895 54.196 54.840 0.418 0.000 0.820 144 L CB 1.826 44.095 42.059 0.351 0.000 1.361 144 L HN 0.452 nan 8.230 nan 0.000 0.410 145 Y N 2.010 122.305 120.300 -0.008 0.000 2.391 145 Y HA 0.537 5.086 4.550 -0.001 0.000 0.341 145 Y C -0.820 175.011 175.900 -0.116 0.000 0.965 145 Y CA -0.760 57.213 58.100 -0.212 0.000 1.067 145 Y CB 2.229 40.315 38.460 -0.622 0.000 1.199 145 Y HN 0.389 nan 8.280 nan 0.000 0.450 146 L N 5.556 126.790 121.223 0.018 0.000 2.262 146 L HA 0.498 4.837 4.340 -0.002 0.000 0.288 146 L C -1.121 175.737 176.870 -0.019 0.000 1.035 146 L CA -0.190 54.504 54.840 -0.244 0.000 0.820 146 L CB 0.442 41.992 42.059 -0.849 0.000 1.204 146 L HN 0.666 nan 8.230 nan 0.000 0.424 147 Q N 4.388 124.221 119.800 0.055 0.000 2.413 147 Q HA 0.385 4.724 4.340 -0.002 0.000 0.258 147 Q C -1.210 174.852 176.000 0.102 0.000 1.037 147 Q CA -0.424 55.395 55.803 0.028 0.000 0.764 147 Q CB 1.647 30.327 28.738 -0.095 0.000 1.217 147 Q HN 0.393 nan 8.270 nan 0.000 0.490 148 Q N 1.423 121.280 119.800 0.095 0.000 2.337 148 Q HA 0.232 4.571 4.340 -0.002 0.000 0.264 148 Q C -1.142 174.944 176.000 0.144 0.000 1.007 148 Q CA -0.430 55.462 55.803 0.149 0.000 0.727 148 Q CB 1.413 30.307 28.738 0.261 0.000 1.256 148 Q HN 0.518 nan 8.270 nan 0.000 0.467 149 T N 4.809 119.431 114.554 0.113 0.000 2.695 149 T HA 0.077 4.426 4.350 -0.002 0.000 0.264 149 T C 0.415 175.172 174.700 0.095 0.000 0.993 149 T CA 0.071 62.232 62.100 0.102 0.000 1.248 149 T CB -0.542 68.362 68.868 0.060 0.000 0.946 149 T HN 0.499 nan 8.240 nan 0.000 0.526 150 L N 4.857 126.149 121.223 0.116 0.000 2.698 150 L HA 0.038 4.377 4.340 -0.002 0.000 0.272 150 L C 1.370 178.214 176.870 -0.042 0.000 1.154 150 L CA -0.464 54.405 54.840 0.048 0.000 0.964 150 L CB -0.333 41.752 42.059 0.043 0.000 1.272 150 L HN 0.663 nan 8.230 nan 0.000 0.483 151 N N 1.419 120.090 118.700 -0.049 0.000 2.269 151 N HA 0.093 4.832 4.740 -0.002 0.000 0.236 151 N C 0.420 175.862 175.510 -0.115 0.000 1.101 151 N CA 0.164 53.173 53.050 -0.069 0.000 1.155 151 N CB 0.182 38.640 38.487 -0.048 0.000 1.526 151 N HN 0.394 nan 8.380 nan 0.000 0.582 152 D N -1.856 118.485 120.400 -0.098 0.000 2.218 152 D HA 0.009 4.648 4.640 -0.002 0.000 0.307 152 D C 1.104 177.348 176.300 -0.094 0.000 1.086 152 D CA 1.034 54.972 54.000 -0.102 0.000 0.886 152 D CB -0.011 40.740 40.800 -0.082 0.000 1.645 152 D HN 0.496 nan 8.370 nan 0.000 0.523 153 T N 0.552 115.050 114.554 -0.093 0.000 3.026 153 T HA -0.077 4.272 4.350 -0.002 0.000 0.271 153 T C 1.216 175.873 174.700 -0.072 0.000 1.149 153 T CA 0.389 62.431 62.100 -0.096 0.000 1.088 153 T CB -1.021 67.756 68.868 -0.152 0.000 0.857 153 T HN 0.018 nan 8.240 nan 0.000 0.551 154 V N -0.382 119.494 119.914 -0.062 0.000 2.775 154 V HA 0.731 4.850 4.120 -0.002 0.000 0.299 154 V C 1.056 177.110 176.094 -0.066 0.000 1.062 154 V CA -1.050 61.223 62.300 -0.044 0.000 1.063 154 V CB 0.220 32.005 31.823 -0.063 0.000 0.994 154 V HN 0.369 nan 8.190 nan 0.000 0.483 155 G N 2.556 111.309 108.800 -0.078 0.000 2.664 155 G HA2 0.395 4.354 3.960 -0.002 0.000 0.242 155 G HA3 0.395 4.354 3.960 -0.002 0.000 0.242 155 G C 0.971 175.830 174.900 -0.068 0.000 1.225 155 G CA 0.055 45.103 45.100 -0.088 0.000 0.849 155 G HN 1.493 nan 8.290 nan 0.000 0.581 156 R N -0.145 120.322 120.500 -0.054 0.000 2.091 156 R HA -0.089 4.250 4.340 -0.002 0.000 0.238 156 R C 2.620 178.923 176.300 0.005 0.000 1.136 156 R CA 2.259 58.344 56.100 -0.023 0.000 0.959 156 R CB -1.209 29.080 30.300 -0.019 0.000 0.856 156 R HN 0.482 nan 8.270 nan 0.000 0.437 157 K N 0.275 120.668 120.400 -0.012 0.000 2.057 157 K HA 0.045 4.364 4.320 -0.002 0.000 0.207 157 K C 2.325 179.004 176.600 0.132 0.000 1.049 157 K CA 1.282 57.599 56.287 0.051 0.000 0.931 157 K CB -0.447 32.052 32.500 -0.003 0.000 0.714 157 K HN 0.514 nan 8.250 nan 0.000 0.440 158 I N 0.730 121.333 120.570 0.055 0.000 2.286 158 I HA -0.153 4.016 4.170 -0.002 0.000 0.248 158 I C 2.283 178.550 176.117 0.250 0.000 1.115 158 I CA 1.295 62.684 61.300 0.148 0.000 1.392 158 I CB -1.355 36.620 38.000 -0.042 0.000 1.065 158 I HN 0.007 nan 8.210 nan 0.000 0.418 159 V N 0.508 120.489 119.914 0.112 0.000 2.407 159 V HA -0.254 3.865 4.120 -0.002 0.000 0.248 159 V C 2.657 178.847 176.094 0.160 0.000 1.055 159 V CA 1.298 63.656 62.300 0.096 0.000 1.049 159 V CB -0.536 31.293 31.823 0.009 0.000 0.662 159 V HN 0.294 nan 8.190 nan 0.000 0.455 160 M N -0.334 119.355 119.600 0.148 0.000 2.099 160 M HA -0.102 4.377 4.480 -0.002 0.000 0.262 160 M C 2.029 178.436 176.300 0.179 0.000 1.067 160 M CA 1.498 56.888 55.300 0.149 0.000 1.124 160 M CB -1.396 31.281 32.600 0.129 0.000 1.353 160 M HN 0.336 nan 8.290 nan 0.000 0.410 161 D N 0.379 120.928 120.400 0.248 0.000 2.127 161 D HA -0.192 4.447 4.640 -0.002 0.000 0.190 161 D C 1.960 178.218 176.300 -0.070 0.000 1.000 161 D CA 1.386 55.540 54.000 0.256 0.000 0.839 161 D CB -0.621 40.554 40.800 0.625 0.000 0.955 161 D HN 0.231 nan 8.370 nan 0.000 0.446 162 F N 0.787 120.580 119.950 -0.261 0.000 2.091 162 F HA -0.167 4.358 4.527 -0.004 0.000 0.299 162 F C 2.506 178.175 175.800 -0.218 0.000 1.103 162 F CA 0.980 58.582 58.000 -0.664 0.000 1.228 162 F CB -0.443 38.456 39.000 -0.169 0.000 0.984 162 F HN -0.054 nan 8.300 nan 0.000 0.477 163 L N -1.099 120.264 121.223 0.233 0.000 2.131 163 L HA -0.163 4.176 4.340 -0.002 0.000 0.210 163 L C 2.470 179.571 176.870 0.385 0.000 1.092 163 L CA 1.281 56.316 54.840 0.323 0.000 0.759 163 L CB -1.119 41.050 42.059 0.183 0.000 0.903 163 L HN 0.236 nan 8.230 nan 0.000 0.435 164 G N -1.117 107.820 108.800 0.229 0.000 2.920 164 G HA2 -0.047 3.912 3.960 -0.002 0.000 0.208 164 G HA3 -0.047 3.912 3.960 -0.002 0.000 0.208 164 G C 0.519 175.574 174.900 0.258 0.000 1.159 164 G CA -0.405 44.835 45.100 0.234 0.000 0.784 164 G HN -0.014 nan 8.290 nan 0.000 0.535 165 F N 0.664 120.582 119.950 -0.053 0.000 2.586 165 F HA 0.120 4.645 4.527 -0.003 0.000 0.344 165 F C 1.050 176.528 175.800 -0.536 0.000 1.188 165 F CA -1.321 56.408 58.000 -0.452 0.000 1.359 165 F CB 0.242 38.731 39.000 -0.851 0.000 1.129 165 F HN 0.008 nan 8.300 nan 0.000 0.609 166 N N 1.775 120.294 118.700 -0.302 0.000 3.103 166 N HA -0.044 4.695 4.740 -0.002 0.000 0.305 166 N C 0.764 176.189 175.510 -0.141 0.000 1.232 166 N CA -0.060 52.884 53.050 -0.176 0.000 1.190 166 N CB -0.479 37.911 38.487 -0.162 0.000 1.461 166 N HN 0.469 nan 8.380 nan 0.000 0.538 167 W N 0.850 122.237 121.300 0.145 0.000 2.325 167 W HA -0.189 4.469 4.660 -0.003 0.000 0.299 167 W C 2.164 178.725 176.519 0.071 0.000 1.215 167 W CA 0.653 58.074 57.345 0.126 0.000 1.244 167 W CB -0.446 29.100 29.460 0.143 0.000 1.140 167 W HN 0.419 nan 8.180 nan 0.000 0.523 168 N N -0.365 118.478 118.700 0.240 0.000 2.094 168 N HA -0.278 4.461 4.740 -0.002 0.000 0.191 168 N C 1.449 176.998 175.510 0.066 0.000 1.023 168 N CA 2.124 55.253 53.050 0.133 0.000 0.857 168 N CB -0.794 37.754 38.487 0.101 0.000 1.013 168 N HN 0.282 nan 8.380 nan 0.000 0.426 169 W N 0.550 121.784 121.300 -0.110 0.000 2.407 169 W HA 0.110 4.769 4.660 -0.002 0.000 0.305 169 W C 2.203 178.572 176.519 -0.250 0.000 1.196 169 W CA 1.018 58.242 57.345 -0.201 0.000 1.311 169 W CB -0.532 28.766 29.460 -0.271 0.000 1.135 169 W HN 0.134 nan 8.180 nan 0.000 0.514 170 I N 1.187 121.641 120.570 -0.194 0.000 2.202 170 I HA -0.363 3.806 4.170 -0.002 0.000 0.242 170 I C 1.854 177.768 176.117 -0.338 0.000 1.091 170 I CA 1.750 62.798 61.300 -0.420 0.000 1.368 170 I CB -0.486 37.416 38.000 -0.163 0.000 1.058 170 I HN -0.016 nan 8.210 nan 0.000 0.410 171 N N 0.946 119.614 118.700 -0.054 0.000 2.272 171 N HA -0.260 4.479 4.740 -0.002 0.000 0.185 171 N C 1.654 177.055 175.510 -0.181 0.000 1.014 171 N CA 1.156 54.198 53.050 -0.015 0.000 0.870 171 N CB -0.388 38.164 38.487 0.109 0.000 0.975 171 N HN 0.423 nan 8.380 nan 0.000 0.433 172 K N 0.430 120.655 120.400 -0.292 0.000 2.296 172 K HA 0.026 4.345 4.320 -0.002 0.000 0.200 172 K C 1.560 177.857 176.600 -0.505 0.000 1.048 172 K CA 0.496 56.581 56.287 -0.336 0.000 0.966 172 K CB 0.300 32.620 32.500 -0.300 0.000 0.754 172 K HN 0.019 nan 8.250 nan 0.000 0.466 173 Q N 0.450 119.807 119.800 -0.737 0.000 2.123 173 Q HA -0.174 4.165 4.340 -0.002 0.000 0.199 173 Q C 1.876 177.379 176.000 -0.828 0.000 0.966 173 Q CA 1.237 56.519 55.803 -0.868 0.000 0.845 173 Q CB -0.012 28.041 28.738 -1.140 0.000 0.907 173 Q HN 0.473 nan 8.270 nan 0.000 0.439 174 Q N -0.285 119.134 119.800 -0.635 0.000 2.170 174 Q HA -0.127 4.211 4.340 -0.002 0.000 0.203 174 Q C 1.779 177.596 176.000 -0.305 0.000 0.976 174 Q CA 1.537 57.076 55.803 -0.439 0.000 0.858 174 Q CB -0.155 28.490 28.738 -0.155 0.000 0.907 174 Q HN 0.392 nan 8.270 nan 0.000 0.433 175 G N 0.673 109.309 108.800 -0.274 0.000 2.394 175 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.214 175 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.214 175 G C 1.288 176.047 174.900 -0.235 0.000 1.176 175 G CA 0.602 45.588 45.100 -0.189 0.000 0.786 175 G HN 0.255 nan 8.290 nan 0.000 0.533 176 K N -0.118 120.089 120.400 -0.322 0.000 2.097 176 K HA 0.002 4.321 4.320 -0.002 0.000 0.206 176 K C 2.481 178.877 176.600 -0.341 0.000 1.049 176 K CA 0.724 56.829 56.287 -0.304 0.000 0.933 176 K CB 0.014 32.311 32.500 -0.338 0.000 0.717 176 K HN -0.015 nan 8.250 nan 0.000 0.442 177 R N -0.476 119.688 120.500 -0.560 0.000 2.299 177 R HA 0.068 4.407 4.340 -0.002 0.000 0.197 177 R C 1.137 177.260 176.300 -0.294 0.000 0.971 177 R CA 0.753 56.468 56.100 -0.642 0.000 1.030 177 R CB -0.422 28.865 30.300 -1.687 0.000 0.932 177 R HN 0.434 nan 8.270 nan 0.000 0.477 178 G N 0.663 109.342 108.800 -0.202 0.000 2.187 178 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.261 178 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.261 178 G C -0.200 174.801 174.900 0.168 0.000 1.000 178 G CA 0.296 45.392 45.100 -0.007 0.000 0.718 178 G HN 0.165 nan 8.290 nan 0.000 0.519 179 W N 0.274 121.570 121.300 -0.006 0.000 2.123 179 W HA 0.509 5.168 4.660 -0.002 0.000 0.351 179 W C 1.281 177.855 176.519 0.092 0.000 1.292 179 W CA -0.239 57.133 57.345 0.044 0.000 1.263 179 W CB -0.279 29.198 29.460 0.028 0.000 1.165 179 W HN 0.344 nan 8.180 nan 0.000 0.590 180 G N 0.955 109.967 108.800 0.353 0.000 2.514 180 G HA2 0.331 4.290 3.960 -0.002 0.000 0.245 180 G HA3 0.331 4.290 3.960 -0.002 0.000 0.245 180 G C -0.464 174.646 174.900 0.350 0.000 1.488 180 G CA -0.657 44.602 45.100 0.264 0.000 1.063 180 G HN 0.514 nan 8.290 nan 0.000 0.557 181 Q N -0.936 119.014 119.800 0.250 0.000 2.299 181 Q HA 0.410 4.749 4.340 -0.002 0.000 0.246 181 Q C 0.068 176.169 176.000 0.168 0.000 0.935 181 Q CA -0.813 55.135 55.803 0.240 0.000 0.887 181 Q CB 1.463 30.284 28.738 0.139 0.000 1.223 181 Q HN 0.380 nan 8.270 nan 0.000 0.439 182 L N 4.300 125.562 121.223 0.064 0.000 2.698 182 L HA -0.054 4.285 4.340 -0.002 0.000 0.272 182 L C 0.824 177.645 176.870 -0.081 0.000 1.154 182 L CA 0.936 55.580 54.840 -0.327 0.000 0.964 182 L CB 0.371 42.360 42.059 -0.116 0.000 1.272 182 L HN 1.175 nan 8.230 nan 0.000 0.483 183 T N -0.232 114.284 114.554 -0.064 0.000 3.009 183 T HA 0.062 4.411 4.350 -0.002 0.000 0.258 183 T C 0.677 175.406 174.700 0.049 0.000 1.063 183 T CA 0.525 62.630 62.100 0.009 0.000 1.139 183 T CB 0.132 69.000 68.868 0.000 0.000 0.890 183 T HN 0.663 nan 8.240 nan 0.000 0.471 184 S N -0.250 115.523 115.700 0.122 0.000 2.588 184 S HA 0.568 5.037 4.470 -0.002 0.000 0.269 184 S C -1.706 173.032 174.600 0.231 0.000 1.157 184 S CA -1.215 57.096 58.200 0.185 0.000 0.824 184 S CB 1.229 64.533 63.200 0.174 0.000 1.126 184 S HN 0.275 nan 8.310 nan 0.000 0.464 185 N N 0.303 119.115 118.700 0.186 0.000 2.762 185 N HA 0.485 5.224 4.740 -0.002 0.000 0.252 185 N C -1.346 174.242 175.510 0.130 0.000 1.269 185 N CA -0.290 52.811 53.050 0.085 0.000 0.799 185 N CB 0.652 39.264 38.487 0.209 0.000 1.173 185 N HN 0.472 nan 8.380 nan 0.000 0.516 186 L N 1.455 122.780 121.223 0.170 0.000 2.452 186 L HA 0.375 4.714 4.340 -0.002 0.000 0.267 186 L C -0.432 176.469 176.870 0.051 0.000 1.188 186 L CA -0.180 54.754 54.840 0.156 0.000 0.821 186 L CB 0.568 42.787 42.059 0.268 0.000 1.102 186 L HN 0.376 nan 8.230 nan 0.000 0.470 187 L N 3.120 124.398 121.223 0.091 0.000 2.362 187 L HA 0.690 5.029 4.340 -0.002 0.000 0.275 187 L C -1.526 175.379 176.870 0.057 0.000 0.998 187 L CA -0.251 54.648 54.840 0.097 0.000 0.820 187 L CB 1.549 43.730 42.059 0.203 0.000 1.270 187 L HN 0.312 nan 8.230 nan 0.000 0.415 188 L N 6.301 127.551 121.223 0.045 0.000 2.385 188 L HA 0.639 4.978 4.340 -0.002 0.000 0.273 188 L C -0.824 176.138 176.870 0.153 0.000 0.990 188 L CA -0.046 54.850 54.840 0.093 0.000 0.821 188 L CB 1.912 44.009 42.059 0.063 0.000 1.279 188 L HN 0.516 nan 8.230 nan 0.000 0.412 189 I N 1.978 122.652 120.570 0.174 0.000 2.499 189 I HA 0.785 4.954 4.170 -0.002 0.000 0.288 189 I C 0.213 176.368 176.117 0.062 0.000 1.048 189 I CA -0.313 61.067 61.300 0.133 0.000 1.062 189 I CB 2.061 40.142 38.000 0.136 0.000 1.238 189 I HN 0.673 nan 8.210 nan 0.000 0.426 190 G N 5.497 114.209 108.800 -0.145 0.000 2.949 190 G HA2 0.825 4.784 3.960 -0.002 0.000 0.285 190 G HA3 0.825 4.784 3.960 -0.002 0.000 0.285 190 G C -1.192 173.562 174.900 -0.242 0.000 1.395 190 G CA -0.814 43.936 45.100 -0.584 0.000 0.901 190 G HN 0.376 nan 8.290 nan 0.000 0.519 191 M N 0.774 120.227 119.600 -0.244 0.000 2.578 191 M HA 0.319 4.798 4.480 -0.002 0.000 0.321 191 M C 0.216 176.493 176.300 -0.038 0.000 1.182 191 M CA -0.736 54.519 55.300 -0.075 0.000 0.965 191 M CB 2.135 34.729 32.600 -0.011 0.000 1.694 191 M HN 0.805 nan 8.290 nan 0.000 0.461 192 E N 0.589 120.795 120.200 0.010 0.000 2.565 192 E HA 0.076 4.425 4.350 -0.002 0.000 0.268 192 E C 0.855 177.493 176.600 0.064 0.000 1.000 192 E CA 0.639 57.063 56.400 0.041 0.000 0.964 192 E CB 0.015 29.744 29.700 0.049 0.000 0.955 192 E HN 0.894 nan 8.360 nan 0.000 0.459 193 G N 2.794 111.640 108.800 0.077 0.000 2.212 193 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.266 193 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.266 193 G C -0.057 174.942 174.900 0.165 0.000 0.978 193 G CA 0.238 45.396 45.100 0.096 0.000 0.632 193 G HN 0.649 nan 8.290 nan 0.000 0.537 194 N N 0.363 119.161 118.700 0.163 0.000 2.411 194 N HA 0.359 5.098 4.740 -0.002 0.000 0.261 194 N C 0.163 175.848 175.510 0.291 0.000 1.248 194 N CA 0.427 53.634 53.050 0.263 0.000 0.885 194 N CB 1.319 39.820 38.487 0.024 0.000 1.062 194 N HN 0.245 nan 8.380 nan 0.000 0.471 195 V N 2.023 122.166 119.914 0.382 0.000 2.513 195 V HA 0.354 4.473 4.120 -0.002 0.000 0.299 195 V C 0.270 176.538 176.094 0.290 0.000 1.035 195 V CA -0.647 61.809 62.300 0.260 0.000 0.889 195 V CB 1.989 33.963 31.823 0.251 0.000 0.988 195 V HN 0.554 nan 8.190 nan 0.000 0.440 196 T N 7.269 121.901 114.554 0.130 0.000 2.770 196 T HA 0.390 4.739 4.350 -0.002 0.000 0.297 196 T C -2.540 172.142 174.700 -0.030 0.000 0.997 196 T CA -1.044 61.122 62.100 0.111 0.000 0.949 196 T CB 1.437 70.378 68.868 0.121 0.000 0.941 196 T HN 0.484 nan 8.240 nan 0.000 0.457 197 P HA 0.307 nan 4.420 nan 0.000 0.274 197 P C -0.412 176.943 177.300 0.092 0.000 1.237 197 P CA -0.605 62.486 63.100 -0.015 0.000 0.793 197 P CB 0.517 32.239 31.700 0.035 0.000 0.977 198 A N 2.683 125.506 122.820 0.005 0.000 2.567 198 A HA 0.259 4.578 4.320 -0.002 0.000 0.240 198 A C 0.637 178.402 177.584 0.301 0.000 1.053 198 A CA 0.595 52.719 52.037 0.145 0.000 0.755 198 A CB -0.863 18.202 19.000 0.108 0.000 0.978 198 A HN 0.873 nan 8.150 nan 0.000 0.507 199 H N 0.091 119.211 119.070 0.084 0.000 3.014 199 H HA 0.572 5.127 4.556 -0.002 0.000 0.337 199 H C -1.528 173.552 175.328 -0.414 0.000 1.320 199 H CA -0.563 55.425 56.048 -0.099 0.000 1.128 199 H CB 0.723 30.366 29.762 -0.199 0.000 1.862 199 H HN 0.772 nan 8.280 nan 0.000 0.536 200 Y N 0.071 119.986 120.300 -0.642 0.000 2.587 200 Y HA 0.697 5.246 4.550 -0.001 0.000 0.337 200 Y C -1.235 174.541 175.900 -0.207 0.000 1.065 200 Y CA -0.958 56.798 58.100 -0.573 0.000 1.126 200 Y CB 1.627 39.596 38.460 -0.819 0.000 1.279 200 Y HN 0.474 nan 8.280 nan 0.000 0.489 201 D N 0.491 120.905 120.400 0.023 0.000 2.419 201 D HA 0.200 4.839 4.640 -0.002 0.000 0.234 201 D C -0.118 176.019 176.300 -0.272 0.000 1.014 201 D CA -0.553 53.372 54.000 -0.124 0.000 0.919 201 D CB 1.989 42.818 40.800 0.049 0.000 1.366 201 D HN 0.819 nan 8.370 nan 0.000 0.490 202 E N -0.102 119.865 120.200 -0.387 0.000 2.474 202 E HA 0.008 4.357 4.350 -0.002 0.000 0.194 202 E C -0.003 176.367 176.600 -0.384 0.000 1.041 202 E CA 0.305 56.352 56.400 -0.588 0.000 0.874 202 E CB 0.681 30.173 29.700 -0.347 0.000 0.914 202 E HN 0.341 nan 8.360 nan 0.000 0.498 203 Q N 1.193 120.854 119.800 -0.232 0.000 2.266 203 Q HA 0.220 4.559 4.340 -0.002 0.000 0.261 203 Q C -0.203 175.739 176.000 -0.096 0.000 0.985 203 Q CA -0.718 55.013 55.803 -0.121 0.000 0.873 203 Q CB 1.579 30.303 28.738 -0.023 0.000 1.306 203 Q HN -0.002 nan 8.270 nan 0.000 0.447 204 Q N 1.918 121.547 119.800 -0.284 0.000 2.330 204 Q HA 0.073 4.412 4.340 -0.002 0.000 0.279 204 Q C -0.509 175.353 176.000 -0.230 0.000 1.024 204 Q CA 0.524 56.041 55.803 -0.478 0.000 0.900 204 Q CB 0.319 28.241 28.738 -1.360 0.000 1.221 204 Q HN 0.413 nan 8.270 nan 0.000 0.396 205 N N 1.962 120.495 118.700 -0.278 0.000 2.295 205 N HA 0.337 5.076 4.740 -0.002 0.000 0.293 205 N C -1.949 173.410 175.510 -0.251 0.000 1.040 205 N CA -0.485 52.402 53.050 -0.272 0.000 0.840 205 N CB 0.806 39.088 38.487 -0.341 0.000 1.468 205 N HN 0.212 nan 8.380 nan 0.000 0.478 206 F N 3.026 123.069 119.950 0.155 0.000 2.388 206 F HA 0.423 4.948 4.527 -0.002 0.000 0.358 206 F C -0.315 175.583 175.800 0.164 0.000 1.122 206 F CA -0.844 57.283 58.000 0.212 0.000 1.056 206 F CB 0.671 39.805 39.000 0.224 0.000 1.155 206 F HN 0.346 nan 8.300 nan 0.000 0.461 207 F N 4.106 124.144 119.950 0.147 0.000 2.308 207 F HA 0.697 5.224 4.527 -0.001 0.000 0.370 207 F C -0.262 175.551 175.800 0.021 0.000 1.100 207 F CA -0.876 57.122 58.000 -0.004 0.000 1.108 207 F CB 0.447 39.395 39.000 -0.087 0.000 1.293 207 F HN 0.482 nan 8.300 nan 0.000 0.478 208 A N 5.778 128.522 122.820 -0.126 0.000 2.280 208 A HA 0.461 4.780 4.320 -0.002 0.000 0.320 208 A C -0.388 177.021 177.584 -0.292 0.000 1.366 208 A CA -0.588 51.362 52.037 -0.146 0.000 0.938 208 A CB 0.337 19.287 19.000 -0.083 0.000 1.157 208 A HN 0.711 nan 8.150 nan 0.000 0.536 209 Q N 1.903 121.593 119.800 -0.183 0.000 2.293 209 Q HA 0.592 4.931 4.340 -0.002 0.000 0.251 209 Q C 0.022 175.882 176.000 -0.233 0.000 0.930 209 Q CA 0.342 56.034 55.803 -0.185 0.000 0.893 209 Q CB 0.802 29.510 28.738 -0.050 0.000 1.215 209 Q HN 0.694 nan 8.270 nan 0.000 0.425 210 I N 0.952 121.387 120.570 -0.224 0.000 3.878 210 I HA 0.263 4.432 4.170 -0.002 0.000 0.273 210 I C 0.093 176.102 176.117 -0.180 0.000 1.165 210 I CA -0.130 61.027 61.300 -0.239 0.000 1.360 210 I CB 0.551 38.395 38.000 -0.260 0.000 1.539 210 I HN 0.410 nan 8.210 nan 0.000 0.447 211 K N 1.008 121.335 120.400 -0.121 0.000 2.464 211 K HA 0.534 4.853 4.320 -0.002 0.000 0.253 211 K C -0.528 176.019 176.600 -0.088 0.000 0.933 211 K CA 0.147 56.383 56.287 -0.086 0.000 0.801 211 K CB 2.093 34.596 32.500 0.005 0.000 1.271 211 K HN 0.246 nan 8.250 nan 0.000 0.430 212 G N 1.816 110.551 108.800 -0.108 0.000 2.829 212 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.628 212 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.628 212 G C -1.658 173.109 174.900 -0.222 0.000 1.412 212 G CA -0.607 44.463 45.100 -0.050 0.000 0.864 212 G HN 0.469 nan 8.290 nan 0.000 0.544 213 Y N 0.350 120.668 120.300 0.030 0.000 2.429 213 Y HA 0.685 5.234 4.550 -0.002 0.000 0.342 213 Y C 0.831 176.714 175.900 -0.028 0.000 1.004 213 Y CA -0.542 57.547 58.100 -0.020 0.000 1.075 213 Y CB 2.291 40.700 38.460 -0.086 0.000 1.214 213 Y HN 0.506 nan 8.280 nan 0.000 0.455 214 K N 2.707 123.174 120.400 0.110 0.000 2.397 214 K HA 0.409 4.728 4.320 -0.002 0.000 0.253 214 K C -0.863 175.743 176.600 0.011 0.000 0.932 214 K CA -1.066 55.279 56.287 0.096 0.000 0.795 214 K CB 2.423 35.044 32.500 0.201 0.000 1.159 214 K HN 0.537 nan 8.250 nan 0.000 0.424 215 R N 2.726 123.227 120.500 0.002 0.000 2.221 215 R HA 0.276 4.615 4.340 -0.002 0.000 0.327 215 R C -1.191 175.146 176.300 0.062 0.000 1.033 215 R CA -0.311 55.785 56.100 -0.008 0.000 0.887 215 R CB 0.405 30.718 30.300 0.021 0.000 1.057 215 R HN 0.664 nan 8.270 nan 0.000 0.455 216 C N 6.860 126.169 119.300 0.014 0.000 2.281 216 C HA 0.497 4.956 4.460 -0.002 0.000 0.323 216 C C 0.112 175.146 174.990 0.073 0.000 1.270 216 C CA -0.803 58.213 59.018 -0.003 0.000 1.559 216 C CB 0.043 27.676 27.740 -0.179 0.000 2.239 216 C HN 0.719 nan 8.230 nan 0.000 0.488 217 I N 4.409 125.081 120.570 0.170 0.000 2.339 217 I HA 0.436 4.605 4.170 -0.002 0.000 0.290 217 I C -0.620 175.498 176.117 0.002 0.000 0.994 217 I CA -0.247 61.109 61.300 0.094 0.000 1.191 217 I CB 0.981 39.085 38.000 0.172 0.000 1.343 217 I HN 0.319 nan 8.210 nan 0.000 0.458 218 L N 6.955 128.121 121.223 -0.095 0.000 2.342 218 L HA 0.604 4.943 4.340 -0.002 0.000 0.271 218 L C -0.928 175.891 176.870 -0.085 0.000 1.008 218 L CA -0.253 54.640 54.840 0.089 0.000 0.818 218 L CB 1.529 43.729 42.059 0.235 0.000 1.296 218 L HN 0.276 nan 8.230 nan 0.000 0.427 219 F N 2.261 122.470 119.950 0.430 0.000 2.547 219 F HA 0.586 5.112 4.527 -0.002 0.000 0.316 219 F C -2.144 173.612 175.800 -0.074 0.000 1.121 219 F CA -2.028 56.096 58.000 0.207 0.000 0.911 219 F CB 1.660 40.669 39.000 0.015 0.000 1.179 219 F HN 0.301 nan 8.300 nan 0.000 0.443 220 P HA 0.143 nan 4.420 nan 0.000 0.272 220 P C -2.176 174.866 177.300 -0.431 0.000 1.240 220 P CA -1.210 61.167 63.100 -1.205 0.000 0.791 220 P CB 0.332 31.509 31.700 -0.872 0.000 0.978 221 P HA -0.140 nan 4.420 nan 0.000 0.222 221 P C 0.645 177.946 177.300 0.002 0.000 1.147 221 P CA 1.325 64.367 63.100 -0.097 0.000 0.790 221 P CB -0.388 31.235 31.700 -0.128 0.000 0.780 222 D N -0.812 119.538 120.400 -0.083 0.000 2.358 222 D HA -0.129 4.510 4.640 -0.002 0.000 0.241 222 D C 0.963 177.249 176.300 -0.022 0.000 1.094 222 D CA 0.587 54.562 54.000 -0.040 0.000 0.907 222 D CB -0.802 39.969 40.800 -0.050 0.000 0.893 222 D HN 0.229 nan 8.370 nan 0.000 0.528 223 Q N -0.987 118.801 119.800 -0.020 0.000 2.157 223 Q HA 0.146 4.485 4.340 -0.002 0.000 0.229 223 Q C 0.538 176.426 176.000 -0.186 0.000 0.827 223 Q CA -0.575 55.153 55.803 -0.125 0.000 1.055 223 Q CB 0.014 28.639 28.738 -0.188 0.000 1.157 223 Q HN 0.199 nan 8.270 nan 0.000 0.482 224 F N 2.470 122.348 119.950 -0.119 0.000 2.085 224 F HA -0.315 4.211 4.527 -0.002 0.000 0.299 224 F C 1.796 177.426 175.800 -0.283 0.000 1.096 224 F CA 2.040 59.997 58.000 -0.072 0.000 1.227 224 F CB 0.286 39.276 39.000 -0.017 0.000 0.983 224 F HN 0.145 nan 8.300 nan 0.000 0.482 225 E N -0.989 119.201 120.200 -0.018 0.000 2.204 225 E HA -0.226 4.123 4.350 -0.002 0.000 0.195 225 E C 2.087 178.360 176.600 -0.545 0.000 0.990 225 E CA 1.327 57.588 56.400 -0.232 0.000 0.821 225 E CB -0.423 29.221 29.700 -0.093 0.000 0.750 225 E HN 0.487 nan 8.360 nan 0.000 0.477 226 C N -0.105 118.944 119.300 -0.417 0.000 2.673 226 C HA 0.197 4.656 4.460 -0.002 0.000 0.264 226 C C 2.170 177.013 174.990 -0.245 0.000 1.304 226 C CA -0.227 58.633 59.018 -0.263 0.000 1.727 226 C CB -0.546 27.052 27.740 -0.236 0.000 1.932 226 C HN 0.322 nan 8.230 nan 0.000 0.563 227 L N -1.657 119.184 121.223 -0.637 0.000 2.515 227 L HA 0.208 4.547 4.340 -0.002 0.000 0.223 227 L C -0.036 176.520 176.870 -0.522 0.000 1.079 227 L CA 0.122 54.508 54.840 -0.758 0.000 0.857 227 L CB -0.042 41.009 42.059 -1.680 0.000 1.050 227 L HN 0.268 nan 8.230 nan 0.000 0.476 228 Y N -0.487 119.471 120.300 -0.570 0.000 2.987 228 Y HA -0.161 4.388 4.550 -0.002 0.000 0.177 228 Y C -2.076 173.595 175.900 -0.383 0.000 1.560 228 Y CA -1.141 56.697 58.100 -0.437 0.000 0.893 228 Y CB -1.916 36.299 38.460 -0.408 0.000 1.372 228 Y HN 0.173 nan 8.280 nan 0.000 0.397 229 P HA -0.034 nan 4.420 nan 0.000 0.268 229 P C 0.181 177.480 177.300 -0.002 0.000 1.204 229 P CA 0.143 63.295 63.100 0.086 0.000 0.768 229 P CB 0.539 32.384 31.700 0.241 0.000 0.842 230 Y N 2.834 123.106 120.300 -0.046 0.000 3.053 230 Y HA -0.114 4.435 4.550 -0.002 0.000 0.346 230 Y C -1.067 174.816 175.900 -0.029 0.000 1.279 230 Y CA -0.232 57.778 58.100 -0.151 0.000 1.513 230 Y CB -1.466 36.800 38.460 -0.323 0.000 1.295 230 Y HN 0.390 nan 8.280 nan 0.000 0.642 231 P HA -0.082 nan 4.420 nan 0.000 0.265 231 P C 0.660 178.076 177.300 0.194 0.000 1.187 231 P CA 0.206 63.438 63.100 0.220 0.000 0.766 231 P CB 0.598 32.489 31.700 0.318 0.000 0.820 232 V N 2.735 122.744 119.914 0.159 0.000 2.324 232 V HA -0.284 3.835 4.120 -0.002 0.000 0.250 232 V C 1.571 177.634 176.094 -0.053 0.000 1.060 232 V CA 2.105 64.421 62.300 0.027 0.000 1.042 232 V CB -1.418 30.372 31.823 -0.056 0.000 0.650 232 V HN 0.677 nan 8.190 nan 0.000 0.450 233 H N -2.552 116.639 119.070 0.202 0.000 2.555 233 H HA 0.063 4.618 4.556 -0.002 0.000 0.269 233 H C 1.199 176.671 175.328 0.239 0.000 0.988 233 H CA 0.229 56.420 56.048 0.237 0.000 1.178 233 H CB -0.217 29.718 29.762 0.288 0.000 1.373 233 H HN 0.439 nan 8.280 nan 0.000 0.588 234 H N 2.214 121.268 119.070 -0.028 0.000 2.732 234 H HA -0.007 4.547 4.556 -0.002 0.000 0.351 234 H C -1.476 173.597 175.328 -0.424 0.000 1.090 234 H CA -1.937 53.728 56.048 -0.639 0.000 1.431 234 H CB 1.495 30.759 29.762 -0.829 0.000 1.447 234 H HN 0.119 nan 8.280 nan 0.000 0.582 235 P HA -0.089 nan 4.420 nan 0.000 0.223 235 P C 0.774 177.904 177.300 -0.282 0.000 1.144 235 P CA 0.855 63.731 63.100 -0.374 0.000 0.783 235 P CB -0.016 31.467 31.700 -0.361 0.000 0.771 236 C N -0.134 119.004 119.300 -0.270 0.000 2.614 236 C HA 0.178 4.637 4.460 -0.002 0.000 0.299 236 C C 0.941 175.815 174.990 -0.193 0.000 1.293 236 C CA -0.870 57.911 59.018 -0.396 0.000 1.713 236 C CB -2.315 24.774 27.740 -1.085 0.000 1.890 236 C HN 0.229 nan 8.230 nan 0.000 0.602 237 D N 1.365 121.714 120.400 -0.085 0.000 2.877 237 D HA -0.132 4.506 4.640 -0.002 0.000 0.220 237 D C 1.065 177.328 176.300 -0.062 0.000 1.089 237 D CA 1.337 55.328 54.000 -0.015 0.000 0.811 237 D CB 0.299 41.077 40.800 -0.037 0.000 1.162 237 D HN 0.545 nan 8.370 nan 0.000 0.513 238 R N 0.475 120.945 120.500 -0.050 0.000 3.296 238 R HA -0.184 4.155 4.340 -0.002 0.000 0.488 238 R C -0.042 176.193 176.300 -0.110 0.000 0.695 238 R CA 0.728 56.626 56.100 -0.336 0.000 1.396 238 R CB -1.452 28.457 30.300 -0.652 0.000 2.084 238 R HN 0.624 nan 8.270 nan 0.000 0.427 239 Q N 0.711 120.597 119.800 0.144 0.000 2.214 239 Q HA 0.422 4.761 4.340 -0.002 0.000 0.251 239 Q C -0.063 176.190 176.000 0.420 0.000 0.936 239 Q CA -0.249 55.738 55.803 0.307 0.000 0.894 239 Q CB 1.918 30.806 28.738 0.251 0.000 1.252 239 Q HN 0.010 nan 8.270 nan 0.000 0.448 240 S N 0.769 116.698 115.700 0.382 0.000 2.562 240 S HA -0.031 4.437 4.470 -0.002 0.000 0.281 240 S C 0.674 175.186 174.600 -0.148 0.000 1.333 240 S CA 0.074 58.314 58.200 0.067 0.000 1.052 240 S CB 0.639 63.811 63.200 -0.046 0.000 0.884 240 S HN 0.622 nan 8.310 nan 0.000 0.506 241 Q N 2.045 121.530 119.800 -0.525 0.000 2.432 241 Q HA 0.119 4.458 4.340 -0.002 0.000 0.205 241 Q C -0.153 175.400 176.000 -0.745 0.000 0.945 241 Q CA 0.238 55.558 55.803 -0.804 0.000 0.924 241 Q CB 0.317 28.465 28.738 -0.983 0.000 1.016 241 Q HN 0.538 nan 8.270 nan 0.000 0.503 242 V N 2.398 121.843 119.914 -0.782 0.000 2.455 242 V HA 0.002 4.121 4.120 -0.002 0.000 0.273 242 V C -0.047 175.865 176.094 -0.303 0.000 1.045 242 V CA -0.515 61.301 62.300 -0.806 0.000 0.976 242 V CB 1.032 32.209 31.823 -1.077 0.000 0.993 242 V HN 0.107 nan 8.190 nan 0.000 0.475 243 D N 4.512 124.799 120.400 -0.188 0.000 2.359 243 D HA 0.087 4.725 4.640 -0.002 0.000 0.250 243 D C 0.776 177.142 176.300 0.111 0.000 1.264 243 D CA -0.178 53.829 54.000 0.011 0.000 0.911 243 D CB 0.418 41.234 40.800 0.027 0.000 1.056 243 D HN 0.334 nan 8.370 nan 0.000 0.499 244 F N 1.821 121.732 119.950 -0.064 0.000 2.236 244 F HA -0.152 4.374 4.527 -0.001 0.000 0.302 244 F C 1.948 177.929 175.800 0.300 0.000 1.073 244 F CA 0.862 58.915 58.000 0.088 0.000 1.336 244 F CB -0.212 38.834 39.000 0.077 0.000 1.040 244 F HN 0.420 nan 8.300 nan 0.000 0.507 245 D N -1.064 119.615 120.400 0.465 0.000 2.277 245 D HA -0.082 4.557 4.640 -0.002 0.000 0.208 245 D C 0.550 176.975 176.300 0.208 0.000 0.962 245 D CA 0.884 55.101 54.000 0.361 0.000 0.865 245 D CB -0.154 40.843 40.800 0.327 0.000 0.939 245 D HN 0.163 nan 8.370 nan 0.000 0.510 246 N N 0.281 119.060 118.700 0.131 0.000 2.732 246 N HA 0.141 4.880 4.740 -0.002 0.000 0.235 246 N C -2.908 172.556 175.510 -0.077 0.000 1.466 246 N CA -1.301 51.772 53.050 0.038 0.000 0.751 246 N CB 1.018 39.531 38.487 0.043 0.000 1.317 246 N HN -0.234 nan 8.380 nan 0.000 0.525 247 P HA 0.154 nan 4.420 nan 0.000 0.271 247 P C -0.633 176.345 177.300 -0.536 0.000 1.216 247 P CA 0.032 62.865 63.100 -0.445 0.000 0.771 247 P CB 0.740 32.105 31.700 -0.558 0.000 0.864 248 D N 2.409 122.641 120.400 -0.280 0.000 2.479 248 D HA 0.075 4.714 4.640 -0.002 0.000 0.218 248 D C 0.257 176.433 176.300 -0.208 0.000 1.131 248 D CA -0.416 53.455 54.000 -0.214 0.000 0.916 248 D CB 0.006 40.720 40.800 -0.142 0.000 1.022 248 D HN 0.207 nan 8.370 nan 0.000 0.515 249 Y N 1.443 121.742 120.300 -0.000 0.000 2.509 249 Y HA -0.028 4.521 4.550 -0.002 0.000 0.293 249 Y C 2.058 177.910 175.900 -0.079 0.000 1.133 249 Y CA 0.488 58.590 58.100 0.004 0.000 1.283 249 Y CB -0.010 38.478 38.460 0.047 0.000 1.001 249 Y HN 0.424 nan 8.280 nan 0.000 0.555 250 E N 0.152 120.340 120.200 -0.021 0.000 2.028 250 E HA -0.148 4.200 4.350 -0.002 0.000 0.190 250 E C 2.139 178.589 176.600 -0.251 0.000 0.984 250 E CA 0.948 57.290 56.400 -0.098 0.000 0.800 250 E CB -0.123 29.517 29.700 -0.101 0.000 0.758 250 E HN 0.444 nan 8.360 nan 0.000 0.448 251 R N -0.177 120.016 120.500 -0.513 0.000 2.148 251 R HA -0.012 4.327 4.340 -0.002 0.000 0.223 251 R C 0.263 175.879 176.300 -1.140 0.000 1.088 251 R CA 0.691 56.223 56.100 -0.947 0.000 0.985 251 R CB 0.164 29.541 30.300 -1.538 0.000 0.880 251 R HN 0.085 nan 8.270 nan 0.000 0.451 252 F N 0.358 120.061 119.950 -0.411 0.000 2.564 252 F HA 0.319 4.845 4.527 -0.001 0.000 0.329 252 F C -1.775 173.938 175.800 -0.145 0.000 1.458 252 F CA -2.838 54.705 58.000 -0.761 0.000 1.117 252 F CB 1.158 39.580 39.000 -0.962 0.000 1.383 252 F HN -0.177 nan 8.300 nan 0.000 0.571 253 P HA -0.180 nan 4.420 nan 0.000 0.215 253 P C 0.646 178.117 177.300 0.287 0.000 1.153 253 P CA 1.612 64.840 63.100 0.212 0.000 0.853 253 P CB 0.283 32.063 31.700 0.133 0.000 0.788 254 N N -1.559 117.373 118.700 0.387 0.000 2.571 254 N HA -0.050 4.689 4.740 -0.002 0.000 0.189 254 N C 1.327 176.990 175.510 0.255 0.000 1.154 254 N CA -0.123 53.084 53.050 0.262 0.000 0.907 254 N CB -0.634 37.954 38.487 0.168 0.000 0.977 254 N HN -0.016 nan 8.380 nan 0.000 0.449 255 F N 1.860 121.946 119.950 0.227 0.000 2.161 255 F HA -0.174 4.352 4.527 -0.002 0.000 0.300 255 F C 2.109 177.953 175.800 0.074 0.000 1.089 255 F CA 1.426 59.470 58.000 0.074 0.000 1.282 255 F CB -0.181 38.863 39.000 0.072 0.000 1.010 255 F HN 0.058 nan 8.300 nan 0.000 0.485 256 Q N -0.346 119.537 119.800 0.139 0.000 2.449 256 Q HA -0.226 4.113 4.340 -0.002 0.000 0.214 256 Q C 0.906 176.823 176.000 -0.139 0.000 0.986 256 Q CA 1.697 57.444 55.803 -0.092 0.000 0.893 256 Q CB -0.395 28.234 28.738 -0.181 0.000 0.940 256 Q HN 0.571 nan 8.270 nan 0.000 0.477 257 N N -1.434 117.186 118.700 -0.133 0.000 2.205 257 N HA 0.092 4.831 4.740 -0.002 0.000 0.201 257 N C -0.775 174.625 175.510 -0.183 0.000 1.128 257 N CA -0.276 52.699 53.050 -0.126 0.000 0.867 257 N CB 1.219 39.660 38.487 -0.076 0.000 0.996 257 N HN -0.068 nan 8.380 nan 0.000 0.503 258 V N 1.738 121.447 119.914 -0.342 0.000 2.572 258 V HA 0.176 4.295 4.120 -0.002 0.000 0.291 258 V C -0.441 175.544 176.094 -0.180 0.000 1.039 258 V CA 0.063 62.118 62.300 -0.409 0.000 1.055 258 V CB 0.874 32.147 31.823 -0.917 0.000 0.969 258 V HN -0.152 nan 8.190 nan 0.000 0.482 259 V N 6.823 126.722 119.914 -0.025 0.000 2.443 259 V HA 0.676 4.795 4.120 -0.002 0.000 0.293 259 V C 0.563 176.723 176.094 0.110 0.000 1.021 259 V CA -0.062 62.268 62.300 0.049 0.000 0.848 259 V CB 1.311 33.118 31.823 -0.026 0.000 0.998 259 V HN 0.986 nan 8.190 nan 0.000 0.424 260 G N 2.756 111.565 108.800 0.015 0.000 2.488 260 G HA2 0.628 4.587 3.960 -0.002 0.000 0.318 260 G HA3 0.628 4.587 3.960 -0.002 0.000 0.318 260 G C -1.523 173.261 174.900 -0.193 0.000 1.188 260 G CA -0.482 44.409 45.100 -0.348 0.000 0.944 260 G HN 0.523 nan 8.290 nan 0.000 0.495 261 Y N -0.500 119.711 120.300 -0.148 0.000 2.352 261 Y HA 0.478 5.027 4.550 -0.002 0.000 0.339 261 Y C 0.419 176.300 175.900 -0.032 0.000 0.992 261 Y CA -0.645 57.451 58.100 -0.007 0.000 1.100 261 Y CB 2.206 40.719 38.460 0.088 0.000 1.192 261 Y HN 0.626 nan 8.280 nan 0.000 0.458 262 E N 1.601 121.886 120.200 0.142 0.000 2.277 262 E HA 0.743 5.092 4.350 -0.002 0.000 0.266 262 E C -1.396 175.258 176.600 0.089 0.000 0.901 262 E CA -0.556 55.903 56.400 0.098 0.000 0.782 262 E CB 2.365 32.122 29.700 0.096 0.000 1.228 262 E HN 0.618 nan 8.360 nan 0.000 0.424 263 T N 1.136 115.723 114.554 0.055 0.000 2.749 263 T HA 0.362 4.711 4.350 -0.002 0.000 0.310 263 T C -1.916 172.771 174.700 -0.021 0.000 1.496 263 T CA -0.500 61.624 62.100 0.040 0.000 1.006 263 T CB 1.512 70.406 68.868 0.043 0.000 1.457 263 T HN 0.232 nan 8.240 nan 0.000 0.497 264 V N 3.207 123.101 119.914 -0.034 0.000 2.407 264 V HA 0.608 4.727 4.120 -0.002 0.000 0.291 264 V C 0.041 176.151 176.094 0.026 0.000 1.018 264 V CA -0.657 61.553 62.300 -0.151 0.000 0.842 264 V CB 1.351 32.786 31.823 -0.647 0.000 0.996 264 V HN 0.762 nan 8.190 nan 0.000 0.426 265 V N 2.746 122.691 119.914 0.051 0.000 2.532 265 V HA 1.070 5.189 4.120 -0.002 0.000 0.295 265 V C 0.372 176.513 176.094 0.079 0.000 1.041 265 V CA -0.019 62.341 62.300 0.100 0.000 0.926 265 V CB 1.215 33.107 31.823 0.116 0.000 0.992 265 V HN 0.862 nan 8.190 nan 0.000 0.457 266 G N 2.730 111.525 108.800 -0.008 0.000 3.015 266 G HA2 0.731 4.690 3.960 -0.002 0.000 0.281 266 G HA3 0.731 4.690 3.960 -0.002 0.000 0.281 266 G C -3.272 171.455 174.900 -0.288 0.000 1.386 266 G CA -2.087 42.748 45.100 -0.442 0.000 0.959 266 G HN 0.619 nan 8.290 nan 0.000 0.522 267 P HA 0.184 nan 4.420 nan 0.000 0.258 267 P C 0.934 178.134 177.300 -0.166 0.000 1.172 267 P CA 2.043 65.001 63.100 -0.238 0.000 0.762 267 P CB 0.743 32.319 31.700 -0.207 0.000 0.764 268 G N 2.505 111.197 108.800 -0.179 0.000 2.232 268 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.226 268 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.226 268 G C -0.196 174.606 174.900 -0.163 0.000 0.996 268 G CA -0.414 44.586 45.100 -0.167 0.000 0.626 268 G HN 0.501 nan 8.290 nan 0.000 0.509 269 D N 0.755 121.086 120.400 -0.115 0.000 2.256 269 D HA 0.513 5.152 4.640 -0.002 0.000 0.250 269 D C 0.125 176.389 176.300 -0.060 0.000 1.093 269 D CA -0.013 53.943 54.000 -0.074 0.000 0.882 269 D CB 2.254 43.053 40.800 -0.001 0.000 1.185 269 D HN 0.162 nan 8.370 nan 0.000 0.437 270 V N 2.844 122.717 119.914 -0.068 0.000 2.384 270 V HA 0.186 4.305 4.120 -0.002 0.000 0.287 270 V C -0.169 176.005 176.094 0.133 0.000 1.020 270 V CA -0.914 61.393 62.300 0.011 0.000 0.850 270 V CB 1.602 33.331 31.823 -0.156 0.000 0.987 270 V HN 0.319 nan 8.190 nan 0.000 0.436 271 L N 6.177 127.539 121.223 0.231 0.000 2.264 271 L HA 0.477 4.816 4.340 -0.002 0.000 0.289 271 L C -0.691 176.333 176.870 0.256 0.000 1.044 271 L CA -0.266 54.672 54.840 0.163 0.000 0.807 271 L CB 0.771 42.826 42.059 -0.007 0.000 1.192 271 L HN 0.651 nan 8.230 nan 0.000 0.425 272 Y N 6.559 126.919 120.300 0.100 0.000 2.531 272 Y HA 0.409 4.957 4.550 -0.002 0.000 0.347 272 Y C -0.332 175.414 175.900 -0.257 0.000 1.024 272 Y CA -0.819 57.232 58.100 -0.081 0.000 1.306 272 Y CB 0.156 38.602 38.460 -0.023 0.000 1.149 272 Y HN 0.524 nan 8.280 nan 0.000 0.527 273 I N 10.436 130.635 120.570 -0.617 0.000 2.307 273 I HA 0.259 4.428 4.170 -0.002 0.000 0.287 273 I C -2.244 173.281 176.117 -0.986 0.000 1.054 273 I CA -2.122 58.738 61.300 -0.733 0.000 1.218 273 I CB 0.733 38.407 38.000 -0.543 0.000 1.398 273 I HN 0.474 nan 8.210 nan 0.000 0.475 274 P HA 0.051 nan 4.420 nan 0.000 0.272 274 P C 0.079 177.197 177.300 -0.303 0.000 1.223 274 P CA -0.443 62.045 63.100 -1.020 0.000 0.784 274 P CB 0.604 31.693 31.700 -1.017 0.000 0.923 275 M N 2.921 122.417 119.600 -0.172 0.000 2.274 275 M HA -0.166 4.313 4.480 -0.002 0.000 0.377 275 M C 0.056 176.473 176.300 0.195 0.000 1.428 275 M CA 1.253 56.508 55.300 -0.075 0.000 0.907 275 M CB -0.755 31.788 32.600 -0.095 0.000 1.974 275 M HN 0.493 nan 8.290 nan 0.000 0.479 276 Y N -0.044 120.334 120.300 0.129 0.000 4.894 276 Y HA -0.282 4.268 4.550 -0.001 0.000 0.270 276 Y C -0.444 175.452 175.900 -0.006 0.000 0.930 276 Y CA 0.982 59.109 58.100 0.046 0.000 1.814 276 Y CB -1.896 36.536 38.460 -0.048 0.000 1.235 276 Y HN 0.700 nan 8.280 nan 0.000 0.480 277 W N 1.242 122.575 121.300 0.055 0.000 2.216 277 W HA 0.330 4.989 4.660 -0.002 0.000 0.326 277 W C 0.322 176.952 176.519 0.186 0.000 1.319 277 W CA -0.381 57.037 57.345 0.121 0.000 1.213 277 W CB 0.080 29.562 29.460 0.036 0.000 1.171 277 W HN -0.017 nan 8.180 nan 0.000 0.557 278 W N 4.397 125.911 121.300 0.356 0.000 2.170 278 W HA 0.204 4.863 4.660 -0.002 0.000 0.336 278 W C 0.588 177.304 176.519 0.329 0.000 1.283 278 W CA 0.170 57.680 57.345 0.275 0.000 1.224 278 W CB 0.150 29.805 29.460 0.325 0.000 1.132 278 W HN 0.229 nan 8.180 nan 0.000 0.571 279 H N 0.348 119.554 119.070 0.225 0.000 2.894 279 H HA 0.407 4.962 4.556 -0.002 0.000 0.367 279 H C -1.775 173.632 175.328 0.131 0.000 1.144 279 H CA -1.037 55.084 56.048 0.120 0.000 1.180 279 H CB 1.589 31.315 29.762 -0.061 0.000 1.758 279 H HN 0.699 nan 8.280 nan 0.000 0.541 280 H N 2.413 121.584 119.070 0.168 0.000 2.689 280 H HA 0.661 5.216 4.556 -0.001 0.000 0.346 280 H C -1.531 173.879 175.328 0.137 0.000 1.037 280 H CA -0.599 55.516 56.048 0.112 0.000 1.234 280 H CB 1.184 31.000 29.762 0.089 0.000 1.572 280 H HN 0.593 nan 8.280 nan 0.000 0.524 281 I N 5.091 125.550 120.570 -0.185 0.000 2.533 281 I HA 0.257 4.426 4.170 -0.002 0.000 0.290 281 I C -1.204 174.900 176.117 -0.022 0.000 1.056 281 I CA -0.599 60.698 61.300 -0.005 0.000 1.057 281 I CB 2.006 40.063 38.000 0.095 0.000 1.240 281 I HN 0.723 nan 8.210 nan 0.000 0.423 282 E N 4.276 124.534 120.200 0.096 0.000 2.292 282 E HA 0.522 4.871 4.350 -0.002 0.000 0.272 282 E C -1.491 175.195 176.600 0.144 0.000 0.881 282 E CA -0.853 55.634 56.400 0.144 0.000 0.754 282 E CB 1.993 31.826 29.700 0.222 0.000 1.201 282 E HN 0.306 nan 8.360 nan 0.000 0.425 283 S N 3.061 118.845 115.700 0.139 0.000 2.523 283 S HA 0.230 4.699 4.470 -0.002 0.000 0.275 283 S C 0.527 175.183 174.600 0.094 0.000 1.281 283 S CA -0.723 57.543 58.200 0.109 0.000 1.050 283 S CB 0.283 63.526 63.200 0.070 0.000 0.937 283 S HN 0.375 nan 8.310 nan 0.000 0.492 284 L N 3.797 125.071 121.223 0.085 0.000 2.540 284 L HA 0.051 4.390 4.340 -0.002 0.000 0.276 284 L C 0.257 177.173 176.870 0.076 0.000 1.212 284 L CA -0.138 54.746 54.840 0.073 0.000 0.893 284 L CB -0.241 41.859 42.059 0.069 0.000 1.138 284 L HN 0.511 nan 8.230 nan 0.000 0.491 285 L N 4.904 126.165 121.223 0.063 0.000 2.514 285 L HA -0.054 4.285 4.340 -0.002 0.000 0.280 285 L C 1.188 178.093 176.870 0.059 0.000 1.223 285 L CA 0.276 55.147 54.840 0.051 0.000 0.864 285 L CB -0.087 41.990 42.059 0.029 0.000 1.118 285 L HN 0.721 nan 8.230 nan 0.000 0.494 286 N N 1.775 120.506 118.700 0.052 0.000 2.690 286 N HA -0.198 4.541 4.740 -0.002 0.000 0.249 286 N C 0.936 176.487 175.510 0.068 0.000 1.125 286 N CA 1.228 54.310 53.050 0.053 0.000 0.794 286 N CB -1.068 37.447 38.487 0.047 0.000 1.152 286 N HN 0.945 nan 8.380 nan 0.000 0.571 287 G N -0.717 108.132 108.800 0.083 0.000 3.189 287 G HA2 0.475 4.434 3.960 -0.002 0.000 0.225 287 G HA3 0.475 4.434 3.960 -0.002 0.000 0.225 287 G C 0.920 175.884 174.900 0.107 0.000 1.159 287 G CA 0.939 46.107 45.100 0.112 0.000 0.763 287 G HN 0.780 nan 8.290 nan 0.000 0.549 288 G N 0.151 108.997 108.800 0.076 0.000 2.760 288 G HA2 -0.075 3.884 3.960 -0.002 0.000 0.246 288 G HA3 -0.075 3.884 3.960 -0.002 0.000 0.246 288 G C 0.269 175.199 174.900 0.050 0.000 1.359 288 G CA -0.362 44.774 45.100 0.061 0.000 0.861 288 G HN 1.166 nan 8.290 nan 0.000 0.541 289 I N -1.213 119.380 120.570 0.038 0.000 3.060 289 I HA 0.664 4.833 4.170 -0.002 0.000 0.285 289 I C 0.852 176.992 176.117 0.038 0.000 1.190 289 I CA 0.372 61.688 61.300 0.028 0.000 1.363 289 I CB 1.085 39.106 38.000 0.035 0.000 1.396 289 I HN 1.228 nan 8.210 nan 0.000 0.607 290 T N 3.134 117.704 114.554 0.027 0.000 2.907 290 T HA 0.769 5.118 4.350 -0.002 0.000 0.292 290 T C -0.593 174.139 174.700 0.054 0.000 1.043 290 T CA -0.763 61.357 62.100 0.034 0.000 1.003 290 T CB 1.639 70.531 68.868 0.039 0.000 1.084 290 T HN 0.589 nan 8.240 nan 0.000 0.483 291 I N 1.539 122.130 120.570 0.034 0.000 2.569 291 I HA 0.549 4.718 4.170 -0.002 0.000 0.290 291 I C -0.557 175.527 176.117 -0.054 0.000 1.088 291 I CA -0.744 60.584 61.300 0.047 0.000 1.047 291 I CB 2.740 40.813 38.000 0.122 0.000 1.237 291 I HN 0.776 nan 8.210 nan 0.000 0.421 292 T N 4.236 118.732 114.554 -0.096 0.000 2.903 292 T HA 0.627 4.976 4.350 -0.002 0.000 0.299 292 T C -0.897 173.647 174.700 -0.260 0.000 1.093 292 T CA -0.662 61.257 62.100 -0.302 0.000 1.002 292 T CB 2.693 71.240 68.868 -0.534 0.000 1.127 292 T HN 0.188 nan 8.240 nan 0.000 0.488 293 V N 2.967 122.662 119.914 -0.365 0.000 2.531 293 V HA 0.526 4.645 4.120 -0.002 0.000 0.301 293 V C -0.891 174.905 176.094 -0.496 0.000 1.034 293 V CA -1.029 61.059 62.300 -0.353 0.000 0.865 293 V CB 1.654 33.268 31.823 -0.349 0.000 0.995 293 V HN 1.031 nan 8.190 nan 0.000 0.424 294 N N 3.605 121.977 118.700 -0.547 0.000 2.335 294 N HA 0.782 5.521 4.740 -0.002 0.000 0.304 294 N C -1.446 173.649 175.510 -0.692 0.000 1.135 294 N CA -0.700 51.986 53.050 -0.606 0.000 0.817 294 N CB 1.634 39.657 38.487 -0.774 0.000 1.294 294 N HN 0.324 nan 8.380 nan 0.000 0.497 295 F N 0.070 119.819 119.950 -0.336 0.000 2.449 295 F HA 0.460 4.986 4.527 -0.001 0.000 0.342 295 F C -0.525 175.190 175.800 -0.142 0.000 1.127 295 F CA -0.673 57.293 58.000 -0.057 0.000 0.975 295 F CB 1.179 40.336 39.000 0.263 0.000 1.146 295 F HN 0.275 nan 8.300 nan 0.000 0.444 296 W N 3.454 124.813 121.300 0.097 0.000 2.632 296 W HA 0.459 5.117 4.660 -0.003 0.000 0.328 296 W C -1.366 175.046 176.519 -0.179 0.000 1.044 296 W CA -1.128 56.222 57.345 0.010 0.000 1.225 296 W CB 1.873 31.302 29.460 -0.052 0.000 1.396 296 W HN 0.403 nan 8.180 nan 0.000 0.499 297 Y N 1.509 121.917 120.300 0.180 0.000 2.425 297 Y HA 0.247 4.796 4.550 -0.002 0.000 0.344 297 Y C 0.589 176.440 175.900 -0.081 0.000 0.969 297 Y CA -1.102 57.052 58.100 0.090 0.000 1.052 297 Y CB 1.740 40.288 38.460 0.148 0.000 1.215 297 Y HN 0.113 nan 8.280 nan 0.000 0.451 298 K N 1.911 122.377 120.400 0.110 0.000 2.451 298 K HA 0.173 4.492 4.320 -0.002 0.000 0.280 298 K C 0.666 177.243 176.600 -0.038 0.000 1.020 298 K CA -0.003 56.298 56.287 0.023 0.000 1.008 298 K CB 0.431 32.967 32.500 0.061 0.000 0.917 298 K HN 0.927 nan 8.250 nan 0.000 0.478 299 G N 1.484 110.204 108.800 -0.132 0.000 2.699 299 G HA2 0.247 4.206 3.960 -0.002 0.000 0.246 299 G HA3 0.247 4.206 3.960 -0.002 0.000 0.246 299 G C -0.151 174.783 174.900 0.057 0.000 1.219 299 G CA -0.442 44.551 45.100 -0.177 0.000 0.866 299 G HN 0.744 nan 8.290 nan 0.000 0.572 300 A N 1.387 124.321 122.820 0.190 0.000 2.520 300 A HA 0.463 4.782 4.320 -0.002 0.000 0.235 300 A C -1.029 176.639 177.584 0.140 0.000 1.065 300 A CA -0.488 51.682 52.037 0.222 0.000 0.764 300 A CB -0.270 18.884 19.000 0.256 0.000 1.002 300 A HN 0.655 nan 8.150 nan 0.000 0.502 301 P HA 0.273 nan 4.420 nan 0.000 0.276 301 P C -0.403 176.949 177.300 0.086 0.000 1.252 301 P CA -0.297 62.858 63.100 0.093 0.000 0.802 301 P CB 0.270 32.017 31.700 0.078 0.000 1.035 302 T N 2.521 117.118 114.554 0.071 0.000 2.834 302 T HA 0.313 4.662 4.350 -0.002 0.000 0.298 302 T C -1.460 173.263 174.700 0.038 0.000 0.966 302 T CA -0.354 61.780 62.100 0.056 0.000 1.141 302 T CB -0.802 68.089 68.868 0.039 0.000 0.905 302 T HN 0.426 nan 8.240 nan 0.000 0.535 308 Y N 2.620 122.911 120.300 -0.014 0.000 2.468 308 Y HA 0.590 5.139 4.550 -0.002 0.000 0.342 308 Y C -1.568 174.324 175.900 -0.013 0.000 1.021 308 Y CA -1.737 56.350 58.100 -0.021 0.000 1.079 308 Y CB 1.017 39.463 38.460 -0.023 0.000 1.226 308 Y HN 0.439 nan 8.280 nan 0.000 0.460 309 P HA 0.165 nan 4.420 nan 0.000 0.272 309 P C -1.118 176.195 177.300 0.022 0.000 1.223 309 P CA -0.390 62.783 63.100 0.122 0.000 0.784 309 P CB 1.134 32.871 31.700 0.061 0.000 0.923 310 L N 1.431 122.662 121.223 0.013 0.000 2.395 310 L HA 0.449 4.788 4.340 -0.002 0.000 0.269 310 L C 0.854 177.642 176.870 -0.137 0.000 1.133 310 L CA 0.250 55.010 54.840 -0.132 0.000 0.812 310 L CB 0.221 42.215 42.059 -0.108 0.000 1.125 310 L HN 0.632 nan 8.230 nan 0.000 0.452 311 K N 2.663 122.928 120.400 -0.224 0.000 2.144 311 K HA 0.642 4.961 4.320 -0.002 0.000 0.270 311 K C 1.111 177.538 176.600 -0.288 0.000 1.005 311 K CA 0.121 56.278 56.287 -0.217 0.000 0.932 311 K CB 0.323 32.697 32.500 -0.210 0.000 1.021 311 K HN 0.890 nan 8.250 nan 0.000 0.462 312 A N 0.947 123.665 122.820 -0.169 0.000 1.971 312 A HA -0.279 4.040 4.320 -0.002 0.000 0.222 312 A C 2.023 179.449 177.584 -0.264 0.000 1.182 312 A CA 2.496 54.428 52.037 -0.174 0.000 0.649 312 A CB -1.026 17.914 19.000 -0.100 0.000 0.818 312 A HN 1.100 nan 8.150 nan 0.000 0.458 313 H N -1.405 117.510 119.070 -0.257 0.000 2.470 313 H HA 0.011 4.566 4.556 -0.001 0.000 0.289 313 H C 1.768 176.753 175.328 -0.572 0.000 1.033 313 H CA 1.242 56.993 56.048 -0.495 0.000 1.331 313 H CB -0.413 29.109 29.762 -0.400 0.000 1.414 313 H HN 0.659 nan 8.280 nan 0.000 0.545 314 Q N 1.286 120.585 119.800 -0.835 0.000 2.083 314 Q HA -0.050 4.289 4.340 -0.002 0.000 0.198 314 Q C 2.288 178.070 176.000 -0.362 0.000 0.969 314 Q CA 1.016 56.495 55.803 -0.540 0.000 0.838 314 Q CB 0.117 28.554 28.738 -0.501 0.000 0.900 314 Q HN 0.464 nan 8.270 nan 0.000 0.436 315 K N 0.242 120.437 120.400 -0.341 0.000 2.113 315 K HA -0.158 4.161 4.320 -0.002 0.000 0.208 315 K C 2.046 178.441 176.600 -0.342 0.000 1.047 315 K CA 1.458 57.571 56.287 -0.289 0.000 0.928 315 K CB -0.150 32.192 32.500 -0.264 0.000 0.716 315 K HN 0.046 nan 8.250 nan 0.000 0.446 316 V N 1.107 120.778 119.914 -0.405 0.000 2.427 316 V HA -0.224 3.895 4.120 -0.002 0.000 0.248 316 V C 2.328 178.272 176.094 -0.250 0.000 1.051 316 V CA 1.865 63.924 62.300 -0.402 0.000 1.048 316 V CB -0.625 30.958 31.823 -0.400 0.000 0.666 316 V HN 0.350 nan 8.190 nan 0.000 0.456 317 A N 0.176 122.824 122.820 -0.287 0.000 1.902 317 A HA -0.187 4.132 4.320 -0.002 0.000 0.217 317 A C 2.191 179.733 177.584 -0.069 0.000 1.181 317 A CA 1.940 53.911 52.037 -0.110 0.000 0.623 317 A CB -0.534 18.404 19.000 -0.103 0.000 0.818 317 A HN 0.498 nan 8.150 nan 0.000 0.443 318 I N -0.767 119.730 120.570 -0.122 0.000 2.226 318 I HA -0.320 3.849 4.170 -0.002 0.000 0.245 318 I C 2.749 178.817 176.117 -0.081 0.000 1.100 318 I CA 1.652 62.895 61.300 -0.094 0.000 1.374 318 I CB -0.315 37.616 38.000 -0.115 0.000 1.057 318 I HN 0.363 nan 8.210 nan 0.000 0.413 319 M N -0.280 119.243 119.600 -0.129 0.000 2.132 319 M HA -0.178 4.301 4.480 -0.002 0.000 0.263 319 M C 2.468 178.766 176.300 -0.004 0.000 1.065 319 M CA 1.679 56.918 55.300 -0.102 0.000 1.122 319 M CB -0.468 31.994 32.600 -0.230 0.000 1.365 319 M HN 0.124 nan 8.290 nan 0.000 0.411 320 R N 0.225 120.741 120.500 0.026 0.000 2.091 320 R HA -0.128 4.210 4.340 -0.002 0.000 0.238 320 R C 1.951 178.279 176.300 0.046 0.000 1.136 320 R CA 1.347 57.492 56.100 0.076 0.000 0.959 320 R CB -0.572 29.802 30.300 0.123 0.000 0.856 320 R HN 0.439 nan 8.270 nan 0.000 0.437 321 N N 0.625 119.343 118.700 0.029 0.000 2.142 321 N HA -0.091 4.648 4.740 -0.002 0.000 0.186 321 N C 1.847 177.379 175.510 0.036 0.000 1.023 321 N CA 0.979 54.047 53.050 0.029 0.000 0.852 321 N CB -0.138 38.360 38.487 0.018 0.000 0.998 321 N HN 0.110 nan 8.380 nan 0.000 0.424 322 I N 1.788 122.373 120.570 0.025 0.000 2.163 322 I HA -0.221 3.948 4.170 -0.002 0.000 0.243 322 I C 2.035 178.195 176.117 0.072 0.000 1.085 322 I CA 1.256 62.577 61.300 0.034 0.000 1.347 322 I CB -1.115 36.893 38.000 0.013 0.000 1.044 322 I HN 0.225 nan 8.210 nan 0.000 0.408 323 E N 0.775 121.026 120.200 0.086 0.000 2.085 323 E HA -0.236 4.113 4.350 -0.002 0.000 0.194 323 E C 2.210 178.938 176.600 0.213 0.000 0.994 323 E CA 1.404 57.892 56.400 0.146 0.000 0.801 323 E CB 0.015 29.793 29.700 0.131 0.000 0.743 323 E HN 0.447 nan 8.360 nan 0.000 0.453 324 K N -0.009 120.456 120.400 0.109 0.000 2.025 324 K HA -0.098 4.221 4.320 -0.002 0.000 0.207 324 K C 2.141 178.845 176.600 0.173 0.000 1.049 324 K CA 1.261 57.625 56.287 0.128 0.000 0.933 324 K CB -0.063 32.464 32.500 0.045 0.000 0.714 324 K HN 0.081 nan 8.250 nan 0.000 0.438 325 M N 0.349 120.015 119.600 0.109 0.000 2.115 325 M HA -0.234 4.245 4.480 -0.002 0.000 0.258 325 M C 2.002 178.355 176.300 0.088 0.000 1.071 325 M CA 1.434 56.784 55.300 0.084 0.000 1.100 325 M CB -0.446 32.188 32.600 0.057 0.000 1.292 325 M HN 0.063 nan 8.290 nan 0.000 0.415 326 L N 0.475 121.754 121.223 0.093 0.000 2.064 326 L HA -0.191 4.148 4.340 -0.002 0.000 0.216 326 L C 2.584 179.487 176.870 0.054 0.000 1.077 326 L CA 2.239 57.123 54.840 0.074 0.000 0.766 326 L CB -1.772 40.338 42.059 0.084 0.000 0.890 326 L HN 0.435 nan 8.230 nan 0.000 0.435 327 G N -2.055 106.798 108.800 0.087 0.000 2.443 327 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.219 327 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.219 327 G C 1.579 176.460 174.900 -0.032 0.000 1.131 327 G CA 0.321 45.373 45.100 -0.081 0.000 0.775 327 G HN 0.325 nan 8.290 nan 0.000 0.547 328 E N 0.687 120.915 120.200 0.046 0.000 2.042 328 E HA 0.079 4.428 4.350 -0.002 0.000 0.189 328 E C 3.001 179.612 176.600 0.020 0.000 0.974 328 E CA 0.847 57.271 56.400 0.039 0.000 0.806 328 E CB -0.491 29.244 29.700 0.059 0.000 0.769 328 E HN 0.250 nan 8.360 nan 0.000 0.451 329 A N 1.218 124.053 122.820 0.025 0.000 1.948 329 A HA -0.150 4.169 4.320 -0.002 0.000 0.220 329 A C 2.239 179.826 177.584 0.006 0.000 1.177 329 A CA 1.266 53.313 52.037 0.018 0.000 0.636 329 A CB -0.637 18.377 19.000 0.023 0.000 0.815 329 A HN 0.214 nan 8.150 nan 0.000 0.449 330 L N -1.466 119.756 121.223 -0.002 0.000 2.558 330 L HA 0.198 4.537 4.340 -0.002 0.000 0.225 330 L C 1.799 178.654 176.870 -0.026 0.000 1.128 330 L CA 0.427 55.259 54.840 -0.013 0.000 0.868 330 L CB -0.357 41.691 42.059 -0.019 0.000 1.006 330 L HN 0.566 nan 8.230 nan 0.000 0.454 331 G N 1.049 109.833 108.800 -0.026 0.000 2.186 331 G HA2 -0.342 3.616 3.960 -0.002 0.000 0.266 331 G HA3 -0.342 3.616 3.960 -0.002 0.000 0.266 331 G C 0.139 175.005 174.900 -0.056 0.000 0.982 331 G CA 0.586 45.667 45.100 -0.032 0.000 0.670 331 G HN 0.442 nan 8.290 nan 0.000 0.533 332 N N -0.805 117.845 118.700 -0.083 0.000 2.616 332 N HA 0.340 5.079 4.740 -0.002 0.000 0.281 332 N C -1.438 173.965 175.510 -0.179 0.000 1.145 332 N CA -1.165 51.814 53.050 -0.118 0.000 0.919 332 N CB 1.807 40.240 38.487 -0.089 0.000 1.509 332 N HN -0.093 nan 8.380 nan 0.000 0.537 333 P HA -0.162 nan 4.420 nan 0.000 0.219 333 P C 0.668 177.838 177.300 -0.217 0.000 1.146 333 P CA 1.214 64.081 63.100 -0.388 0.000 0.808 333 P CB 0.529 31.966 31.700 -0.439 0.000 0.779 334 Q N -0.124 119.543 119.800 -0.223 0.000 2.364 334 Q HA -0.114 4.225 4.340 -0.002 0.000 0.207 334 Q C 1.756 177.703 176.000 -0.088 0.000 0.970 334 Q CA 0.947 56.635 55.803 -0.193 0.000 0.888 334 Q CB -0.218 28.399 28.738 -0.202 0.000 0.951 334 Q HN 0.507 nan 8.270 nan 0.000 0.469 335 E N -0.075 120.081 120.200 -0.073 0.000 2.447 335 E HA -0.031 4.318 4.350 -0.002 0.000 0.195 335 E C 1.899 178.498 176.600 -0.001 0.000 1.028 335 E CA -0.076 56.305 56.400 -0.032 0.000 0.876 335 E CB 0.441 30.120 29.700 -0.035 0.000 0.885 335 E HN 0.059 nan 8.360 nan 0.000 0.500 336 V N 0.857 120.774 119.914 0.005 0.000 2.231 336 V HA -0.310 3.809 4.120 -0.002 0.000 0.250 336 V C 2.332 178.471 176.094 0.076 0.000 1.058 336 V CA 2.256 64.590 62.300 0.056 0.000 1.022 336 V CB -1.092 30.797 31.823 0.110 0.000 0.640 336 V HN 0.438 nan 8.190 nan 0.000 0.445 337 G N 0.602 109.454 108.800 0.087 0.000 2.480 337 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.216 337 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.216 337 G C -0.152 174.788 174.900 0.066 0.000 1.200 337 G CA 1.318 46.473 45.100 0.091 0.000 0.782 337 G HN 0.555 nan 8.290 nan 0.000 0.554 338 P HA -0.047 nan 4.420 nan 0.000 0.218 338 P C 2.004 179.328 177.300 0.040 0.000 1.148 338 P CA 0.506 63.629 63.100 0.038 0.000 0.822 338 P CB -0.084 31.631 31.700 0.024 0.000 0.784 339 L N -1.258 119.988 121.223 0.039 0.000 2.056 339 L HA -0.127 4.212 4.340 -0.002 0.000 0.207 339 L C 2.218 179.119 176.870 0.051 0.000 1.078 339 L CA 1.439 56.303 54.840 0.040 0.000 0.749 339 L CB -0.735 41.345 42.059 0.035 0.000 0.901 339 L HN -0.137 nan 8.230 nan 0.000 0.433 340 L N -0.123 121.135 121.223 0.059 0.000 2.042 340 L HA -0.243 4.095 4.340 -0.002 0.000 0.210 340 L C 2.403 179.314 176.870 0.068 0.000 1.076 340 L CA 1.334 56.212 54.840 0.063 0.000 0.749 340 L CB -0.856 41.246 42.059 0.072 0.000 0.893 340 L HN 0.401 nan 8.230 nan 0.000 0.432 341 N N -0.652 118.087 118.700 0.065 0.000 2.084 341 N HA -0.152 4.587 4.740 -0.002 0.000 0.190 341 N C 1.816 177.363 175.510 0.062 0.000 1.030 341 N CA 1.947 55.035 53.050 0.063 0.000 0.849 341 N CB -0.463 38.057 38.487 0.055 0.000 1.012 341 N HN 0.292 nan 8.380 nan 0.000 0.423 342 T N 1.996 116.582 114.554 0.053 0.000 2.699 342 T HA -0.161 4.188 4.350 -0.002 0.000 0.268 342 T C 1.943 176.682 174.700 0.065 0.000 1.036 342 T CA 1.124 63.254 62.100 0.049 0.000 1.147 342 T CB -0.164 68.728 68.868 0.040 0.000 0.862 342 T HN 0.242 nan 8.240 nan 0.000 0.446 343 M N 0.587 120.236 119.600 0.081 0.000 2.175 343 M HA -0.005 4.474 4.480 -0.002 0.000 0.264 343 M C 2.083 178.499 176.300 0.194 0.000 1.063 343 M CA 1.552 56.924 55.300 0.121 0.000 1.119 343 M CB -0.121 32.541 32.600 0.102 0.000 1.377 343 M HN 0.453 nan 8.290 nan 0.000 0.415 344 I N -2.707 117.962 120.570 0.165 0.000 3.081 344 I HA 0.095 4.264 4.170 -0.002 0.000 0.274 344 I C 0.128 176.323 176.117 0.130 0.000 1.178 344 I CA -0.098 61.333 61.300 0.218 0.000 1.460 344 I CB -0.191 37.913 38.000 0.173 0.000 1.137 344 I HN -0.138 nan 8.210 nan 0.000 0.443 345 K N 3.192 123.642 120.400 0.083 0.000 2.430 345 K HA 0.115 4.434 4.320 -0.002 0.000 0.280 345 K C 0.967 177.584 176.600 0.028 0.000 1.063 345 K CA 0.943 57.261 56.287 0.052 0.000 1.071 345 K CB 0.047 32.571 32.500 0.041 0.000 0.899 345 K HN 0.640 nan 8.250 nan 0.000 0.473 346 G N 3.081 111.891 108.800 0.017 0.000 2.155 346 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.257 346 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.257 346 G C 0.838 175.711 174.900 -0.044 0.000 0.983 346 G CA 0.416 45.511 45.100 -0.008 0.000 0.676 346 G HN 0.679 nan 8.290 nan 0.000 0.528 347 R N -2.343 118.124 120.500 -0.054 0.000 2.302 347 R HA 0.275 4.614 4.340 -0.002 0.000 0.187 347 R C 1.362 177.467 176.300 -0.325 0.000 0.904 347 R CA 0.874 56.853 56.100 -0.202 0.000 1.105 347 R CB 0.254 30.439 30.300 -0.191 0.000 1.239 347 R HN 0.410 nan 8.270 nan 0.000 0.620 348 Y N 0.702 121.007 120.300 0.009 0.000 2.448 348 Y HA 0.174 4.723 4.550 -0.002 0.000 0.257 348 Y C 0.521 176.426 175.900 0.010 0.000 1.089 348 Y CA -0.860 57.245 58.100 0.008 0.000 1.245 348 Y CB 0.487 38.952 38.460 0.008 0.000 1.282 348 Y HN 0.098 nan 8.280 nan 0.000 0.529 349 N N 0.000 118.784 118.700 0.140 0.000 1.763 349 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 349 N CA 0.000 53.106 53.050 0.094 0.000 0.885 349 N CB 0.000 38.538 38.487 0.085 0.000 1.341 349 N HN 0.000 nan 8.380 nan 0.000 0.667