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 3hwr_1_A DATA FIRST_RESID 2 DATA SEQUENCE KVAIXGAGAV GCYYGGXLAR AGHEVILIAR PQHVQAIEAT GLRLETQSFD DATA SEQUENCE EQVKVSASSD PSAVQGADLV LFCVKSTDTQ SAALAXKPAL AKSALVLSLQ DATA SEQUENCE NGVENADTLR SLLEQEVAAA VVYVATEXAG PGHVRHHGRG ELVIEPTSHG DATA SEQUENCE ANLAAIFAAA GVPVETSDNV RGALWAKLIL NCAYNALSAI TQLPYGRLVR DATA SEQUENCE GEGVEAVXRD VXEECFAVAR AEGVKLPDDV ALAIRRIAET XPRQSSSTAQ DATA SEQUENCE DLARGKRSEI DHLNGLIVRR GDALGIPVPA NRVLHALVRL IEDKQQHG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.605 176.600 0.008 0.000 0.988 2 K CA 0.000 56.305 56.287 0.030 0.000 0.838 2 K CB 0.000 32.515 32.500 0.025 0.000 1.064 3 V N 0.980 120.893 119.914 -0.001 0.000 2.588 3 V HA 0.909 5.029 4.120 -0.000 0.000 0.304 3 V C 0.132 176.227 176.094 0.001 0.000 1.042 3 V CA -0.745 61.542 62.300 -0.021 0.000 0.877 3 V CB 1.585 33.365 31.823 -0.072 0.000 0.996 3 V HN 1.508 nan 8.190 nan 0.000 0.425 4 A N 4.880 127.707 122.820 0.012 0.000 2.330 4 A HA 0.945 5.265 4.320 -0.000 0.000 0.327 4 A C -0.948 176.656 177.584 0.034 0.000 1.155 4 A CA -0.360 51.692 52.037 0.025 0.000 0.803 4 A CB 0.988 20.009 19.000 0.034 0.000 1.208 4 A HN 0.618 nan 8.150 nan 0.000 0.477 8 A N 0.796 123.583 122.820 -0.055 0.000 2.899 8 A HA 0.663 4.983 4.320 -0.000 0.000 0.287 8 A C 1.217 178.742 177.584 -0.099 0.000 1.715 8 A CA 0.852 52.860 52.037 -0.049 0.000 1.393 8 A CB -0.264 18.717 19.000 -0.031 0.000 1.070 8 A HN 1.074 nan 8.150 nan 0.000 0.587 9 G N 0.259 109.009 108.800 -0.084 0.000 3.019 9 G HA2 0.484 4.444 3.960 -0.000 0.000 0.152 9 G HA3 0.484 4.444 3.960 -0.000 0.000 0.152 9 G C 1.264 176.119 174.900 -0.074 0.000 1.320 9 G CA 0.290 45.323 45.100 -0.112 0.000 1.013 9 G HN 0.830 nan 8.290 nan 0.000 0.593 10 A N -1.124 121.674 122.820 -0.037 0.000 1.865 10 A HA 0.011 4.331 4.320 -0.000 0.000 0.217 10 A C 2.522 180.147 177.584 0.069 0.000 1.191 10 A CA 2.506 54.542 52.037 -0.002 0.000 0.623 10 A CB -0.957 18.044 19.000 0.002 0.000 0.826 10 A HN 0.480 nan 8.150 nan 0.000 0.444 11 V N -0.209 119.770 119.914 0.108 0.000 2.283 11 V HA -0.109 4.011 4.120 -0.000 0.000 0.243 11 V C 2.878 179.152 176.094 0.300 0.000 1.039 11 V CA 1.869 64.321 62.300 0.254 0.000 1.016 11 V CB -1.617 30.334 31.823 0.215 0.000 0.650 11 V HN 0.614 nan 8.190 nan 0.000 0.449 12 G N -0.973 107.917 108.800 0.151 0.000 2.469 12 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.219 12 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.219 12 G C 1.708 176.669 174.900 0.102 0.000 1.150 12 G CA 1.545 46.712 45.100 0.113 0.000 0.763 12 G HN 0.539 nan 8.290 nan 0.000 0.561 13 C N -1.039 118.299 119.300 0.063 0.000 2.457 13 C HA 0.095 4.555 4.460 -0.000 0.000 0.278 13 C C 2.330 177.356 174.990 0.060 0.000 1.309 13 C CA 0.459 59.501 59.018 0.040 0.000 1.735 13 C CB -1.022 26.717 27.740 -0.001 0.000 1.992 13 C HN 0.544 nan 8.230 nan 0.000 0.493 14 Y N 0.770 121.047 120.300 -0.039 0.000 2.070 14 Y HA -0.213 4.337 4.550 0.000 0.000 0.279 14 Y C 2.372 178.188 175.900 -0.140 0.000 1.134 14 Y CA 1.655 59.667 58.100 -0.147 0.000 1.113 14 Y CB -1.069 37.218 38.460 -0.288 0.000 0.981 14 Y HN 0.377 nan 8.280 nan 0.000 0.487 15 Y N 0.060 120.280 120.300 -0.133 0.000 2.128 15 Y HA -0.129 4.421 4.550 -0.000 0.000 0.284 15 Y C 2.815 178.658 175.900 -0.095 0.000 1.154 15 Y CA 1.607 59.626 58.100 -0.134 0.000 1.149 15 Y CB -1.183 37.327 38.460 0.083 0.000 0.976 15 Y HN 0.244 nan 8.280 nan 0.000 0.505 16 G N -0.341 108.522 108.800 0.105 0.000 2.422 16 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.218 16 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.218 16 G C 1.314 176.203 174.900 -0.017 0.000 1.146 16 G CA 0.680 45.803 45.100 0.038 0.000 0.769 16 G HN 0.547 nan 8.290 nan 0.000 0.547 20 A N 0.700 123.534 122.820 0.024 0.000 1.930 20 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 20 A C 2.105 179.690 177.584 0.002 0.000 1.175 20 A CA 2.082 54.134 52.037 0.025 0.000 0.627 20 A CB -0.478 18.529 19.000 0.012 0.000 0.815 20 A HN 0.401 nan 8.150 nan 0.000 0.443 21 R N -0.233 120.259 120.500 -0.014 0.000 2.092 21 R HA -0.022 4.318 4.340 -0.000 0.000 0.231 21 R C 1.872 178.140 176.300 -0.053 0.000 1.119 21 R CA 1.281 57.354 56.100 -0.045 0.000 0.970 21 R CB -0.319 29.944 30.300 -0.062 0.000 0.864 21 R HN 0.388 nan 8.270 nan 0.000 0.440 22 A N -0.495 122.314 122.820 -0.018 0.000 2.238 22 A HA 0.221 4.541 4.320 -0.000 0.000 0.208 22 A C 1.252 178.779 177.584 -0.094 0.000 1.177 22 A CA 0.728 52.750 52.037 -0.024 0.000 0.804 22 A CB -0.085 18.942 19.000 0.045 0.000 0.823 22 A HN 0.614 nan 8.150 nan 0.000 0.482 23 G N -1.648 107.096 108.800 -0.094 0.000 2.163 23 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.213 23 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.213 23 G C -0.044 174.721 174.900 -0.224 0.000 0.991 23 G CA 0.151 45.153 45.100 -0.163 0.000 0.653 23 G HN 0.703 nan 8.290 nan 0.000 0.518 24 H N 0.283 119.318 119.070 -0.058 0.000 2.505 24 H HA 0.540 5.096 4.556 -0.000 0.000 0.355 24 H C 0.394 175.697 175.328 -0.043 0.000 1.179 24 H CA 0.009 56.023 56.048 -0.057 0.000 1.343 24 H CB 1.060 30.773 29.762 -0.082 0.000 1.501 24 H HN 0.250 nan 8.280 nan 0.000 0.569 25 E N 2.182 122.437 120.200 0.092 0.000 1.941 25 E HA 0.228 4.578 4.350 -0.000 0.000 0.275 25 E C -1.233 175.392 176.600 0.041 0.000 1.113 25 E CA -0.372 56.055 56.400 0.045 0.000 0.878 25 E CB 0.152 29.870 29.700 0.029 0.000 1.070 25 E HN 0.244 nan 8.360 nan 0.000 0.399 26 V N 6.481 126.415 119.914 0.032 0.000 2.459 26 V HA 0.424 4.544 4.120 -0.000 0.000 0.295 26 V C -0.020 176.085 176.094 0.018 0.000 1.029 26 V CA -0.805 61.507 62.300 0.020 0.000 0.874 26 V CB 1.677 33.509 31.823 0.016 0.000 0.985 26 V HN 0.663 nan 8.190 nan 0.000 0.438 27 I N 5.380 125.960 120.570 0.018 0.000 2.436 27 I HA 0.513 4.683 4.170 -0.000 0.000 0.289 27 I C -1.053 175.076 176.117 0.019 0.000 1.010 27 I CA -0.704 60.607 61.300 0.019 0.000 1.098 27 I CB 1.461 39.472 38.000 0.019 0.000 1.266 27 I HN 0.514 nan 8.210 nan 0.000 0.434 28 L N 8.259 129.494 121.223 0.020 0.000 2.257 28 L HA 0.396 4.736 4.340 -0.000 0.000 0.290 28 L C -0.688 176.193 176.870 0.019 0.000 1.044 28 L CA -0.672 54.178 54.840 0.017 0.000 0.810 28 L CB 1.194 43.263 42.059 0.016 0.000 1.193 28 L HN 0.498 nan 8.230 nan 0.000 0.425 29 I N 3.850 124.427 120.570 0.013 0.000 2.269 29 I HA 0.357 4.527 4.170 -0.000 0.000 0.293 29 I C 0.608 176.731 176.117 0.009 0.000 1.106 29 I CA 0.556 61.864 61.300 0.013 0.000 1.248 29 I CB 0.657 38.664 38.000 0.011 0.000 1.444 29 I HN 0.623 nan 8.210 nan 0.000 0.497 30 A N 6.081 128.919 122.820 0.032 0.000 2.344 30 A HA 0.868 5.188 4.320 -0.000 0.000 0.307 30 A C 0.115 177.748 177.584 0.082 0.000 1.151 30 A CA -0.866 51.206 52.037 0.060 0.000 0.842 30 A CB 1.143 20.195 19.000 0.086 0.000 1.350 30 A HN 0.391 nan 8.150 nan 0.000 0.459 31 R N -0.051 120.530 120.500 0.135 0.000 2.679 31 R HA 0.252 4.592 4.340 -0.000 0.000 0.269 31 R C -1.895 174.437 176.300 0.053 0.000 1.076 31 R CA -2.096 54.053 56.100 0.083 0.000 1.160 31 R CB -0.527 29.819 30.300 0.076 0.000 1.054 31 R HN 0.389 nan 8.270 nan 0.000 0.507 32 P HA -0.220 nan 4.420 nan 0.000 0.216 32 P C 1.319 178.594 177.300 -0.043 0.000 1.150 32 P CA 1.129 64.226 63.100 -0.006 0.000 0.843 32 P CB 0.131 31.824 31.700 -0.012 0.000 0.787 33 Q N -0.747 118.980 119.800 -0.121 0.000 2.118 33 Q HA -0.307 4.033 4.340 -0.000 0.000 0.211 33 Q C 2.180 178.040 176.000 -0.233 0.000 0.998 33 Q CA 2.132 57.796 55.803 -0.232 0.000 0.872 33 Q CB -1.387 27.110 28.738 -0.403 0.000 0.925 33 Q HN 0.505 nan 8.270 nan 0.000 0.414 34 H N -1.408 117.671 119.070 0.016 0.000 2.399 34 H HA 0.148 4.704 4.556 -0.000 0.000 0.300 34 H C 2.369 177.708 175.328 0.020 0.000 1.048 34 H CA 1.376 57.437 56.048 0.021 0.000 1.370 34 H CB -0.502 29.274 29.762 0.022 0.000 1.428 34 H HN 0.344 nan 8.280 nan 0.000 0.534 35 V N 2.244 122.235 119.914 0.129 0.000 2.324 35 V HA -0.329 3.791 4.120 -0.000 0.000 0.250 35 V C 2.665 178.790 176.094 0.050 0.000 1.060 35 V CA 2.460 64.805 62.300 0.075 0.000 1.042 35 V CB -0.710 31.143 31.823 0.050 0.000 0.650 35 V HN 0.550 nan 8.190 nan 0.000 0.450 36 Q N 0.746 120.566 119.800 0.034 0.000 2.172 36 Q HA -0.059 4.281 4.340 -0.000 0.000 0.200 36 Q C 2.074 178.090 176.000 0.028 0.000 0.964 36 Q CA 1.754 57.570 55.803 0.021 0.000 0.855 36 Q CB -0.465 28.276 28.738 0.005 0.000 0.918 36 Q HN 0.515 nan 8.270 nan 0.000 0.444 37 A N 1.140 123.986 122.820 0.044 0.000 1.929 37 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 37 A C 2.071 179.687 177.584 0.054 0.000 1.176 37 A CA 0.945 53.014 52.037 0.053 0.000 0.628 37 A CB -0.252 18.799 19.000 0.084 0.000 0.816 37 A HN 0.380 nan 8.150 nan 0.000 0.444 38 I N 0.115 120.723 120.570 0.063 0.000 2.277 38 I HA -0.105 4.065 4.170 -0.000 0.000 0.243 38 I C 2.898 179.036 176.117 0.035 0.000 1.094 38 I CA 1.592 62.923 61.300 0.052 0.000 1.393 38 I CB -1.793 36.241 38.000 0.056 0.000 1.078 38 I HN 0.532 nan 8.210 nan 0.000 0.417 39 E N 1.206 121.426 120.200 0.032 0.000 2.267 39 E HA -0.083 4.267 4.350 -0.000 0.000 0.197 39 E C 2.239 178.849 176.600 0.017 0.000 0.998 39 E CA 1.499 57.912 56.400 0.023 0.000 0.830 39 E CB -0.523 29.189 29.700 0.021 0.000 0.751 39 E HN 0.609 nan 8.360 nan 0.000 0.491 40 A N 0.300 123.132 122.820 0.019 0.000 1.884 40 A HA 0.135 4.455 4.320 -0.000 0.000 0.212 40 A C 2.545 180.136 177.584 0.011 0.000 1.265 40 A CA 2.097 54.142 52.037 0.013 0.000 0.626 40 A CB -0.013 18.995 19.000 0.013 0.000 0.943 40 A HN 0.664 nan 8.150 nan 0.000 0.466 41 T N -3.611 110.951 114.554 0.014 0.000 3.040 41 T HA 0.493 4.843 4.350 -0.000 0.000 0.266 41 T C 0.895 175.602 174.700 0.012 0.000 1.005 41 T CA 0.869 62.974 62.100 0.009 0.000 0.906 41 T CB 0.039 68.908 68.868 0.001 0.000 1.082 41 T HN 1.939 nan 8.240 nan 0.000 0.531 42 G N 1.620 110.432 108.800 0.021 0.000 2.795 42 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.664 42 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.664 42 G C -0.764 174.157 174.900 0.036 0.000 1.381 42 G CA -0.589 44.526 45.100 0.025 0.000 0.853 42 G HN 0.732 nan 8.290 nan 0.000 0.545 43 L N 0.435 121.683 121.223 0.041 0.000 2.360 43 L HA 0.629 4.969 4.340 -0.000 0.000 0.276 43 L C 1.064 177.976 176.870 0.070 0.000 1.121 43 L CA -0.128 54.747 54.840 0.058 0.000 0.845 43 L CB 0.725 42.815 42.059 0.051 0.000 1.143 43 L HN 0.703 nan 8.230 nan 0.000 0.452 44 R N 4.825 125.381 120.500 0.093 0.000 2.216 44 R HA 0.423 4.763 4.340 -0.000 0.000 0.332 44 R C -1.317 175.102 176.300 0.199 0.000 1.056 44 R CA -0.624 55.540 56.100 0.105 0.000 0.901 44 R CB 0.509 30.804 30.300 -0.008 0.000 1.039 44 R HN 0.667 nan 8.270 nan 0.000 0.456 45 L N 4.549 125.881 121.223 0.181 0.000 2.313 45 L HA 0.327 4.667 4.340 -0.000 0.000 0.273 45 L C -0.832 176.127 176.870 0.148 0.000 1.028 45 L CA 0.008 54.962 54.840 0.191 0.000 0.871 45 L CB 1.308 43.506 42.059 0.232 0.000 1.242 45 L HN 0.638 nan 8.230 nan 0.000 0.434 46 E N 3.124 123.369 120.200 0.074 0.000 2.113 46 E HA 0.453 4.803 4.350 -0.000 0.000 0.273 46 E C -0.716 175.764 176.600 -0.199 0.000 0.924 46 E CA -0.329 56.047 56.400 -0.039 0.000 0.764 46 E CB 0.901 30.672 29.700 0.119 0.000 1.104 46 E HN 0.677 nan 8.360 nan 0.000 0.406 47 T N 0.617 114.909 114.554 -0.436 0.000 2.927 47 T HA 0.126 4.476 4.350 -0.000 0.000 0.286 47 T C 1.035 175.598 174.700 -0.227 0.000 1.040 47 T CA -0.752 61.154 62.100 -0.324 0.000 1.010 47 T CB 1.521 70.021 68.868 -0.613 0.000 1.177 47 T HN 0.467 nan 8.240 nan 0.000 0.546 48 Q N 0.704 120.450 119.800 -0.090 0.000 2.515 48 Q HA 0.013 4.353 4.340 -0.000 0.000 0.212 48 Q C 1.376 177.350 176.000 -0.044 0.000 0.970 48 Q CA 1.237 56.999 55.803 -0.070 0.000 0.941 48 Q CB -0.441 28.268 28.738 -0.049 0.000 0.998 48 Q HN 0.753 nan 8.270 nan 0.000 0.518 49 S N -0.602 115.052 115.700 -0.076 0.000 2.514 49 S HA 0.296 4.766 4.470 -0.000 0.000 0.223 49 S C 0.514 175.188 174.600 0.123 0.000 1.046 49 S CA -0.235 57.986 58.200 0.034 0.000 0.914 49 S CB -0.191 63.078 63.200 0.114 0.000 0.807 49 S HN 0.452 nan 8.310 nan 0.000 0.497 50 F N -0.337 119.635 119.950 0.038 0.000 2.745 50 F HA 0.835 5.362 4.527 -0.000 0.000 0.316 50 F C -2.049 173.771 175.800 0.034 0.000 1.155 50 F CA -1.209 56.808 58.000 0.029 0.000 0.937 50 F CB 0.868 39.881 39.000 0.021 0.000 1.361 50 F HN -0.103 nan 8.300 nan 0.000 0.472 51 D N 0.514 121.115 120.400 0.335 0.000 2.855 51 D HA 0.414 5.054 4.640 -0.000 0.000 0.241 51 D C -1.598 174.856 176.300 0.255 0.000 1.277 51 D CA 0.046 54.176 54.000 0.217 0.000 0.918 51 D CB 2.042 42.899 40.800 0.094 0.000 1.462 51 D HN 0.770 nan 8.370 nan 0.000 0.559 52 E N 1.703 122.062 120.200 0.264 0.000 2.390 52 E HA 0.265 4.615 4.350 -0.000 0.000 0.277 52 E C -0.838 175.824 176.600 0.104 0.000 0.939 52 E CA -0.946 55.548 56.400 0.158 0.000 0.769 52 E CB 1.956 31.735 29.700 0.132 0.000 1.251 52 E HN 0.221 nan 8.360 nan 0.000 0.450 53 Q N 1.299 121.128 119.800 0.049 0.000 2.303 53 Q HA 0.383 4.723 4.340 -0.000 0.000 0.257 53 Q C -0.713 175.302 176.000 0.025 0.000 0.941 53 Q CA -0.439 55.383 55.803 0.032 0.000 0.931 53 Q CB 1.765 30.509 28.738 0.011 0.000 1.215 53 Q HN 0.242 nan 8.270 nan 0.000 0.437 54 V N 1.754 121.687 119.914 0.032 0.000 2.409 54 V HA 0.433 4.553 4.120 -0.000 0.000 0.291 54 V C 0.385 176.488 176.094 0.015 0.000 1.020 54 V CA -0.997 61.314 62.300 0.019 0.000 0.848 54 V CB 1.113 32.954 31.823 0.029 0.000 0.990 54 V HN 0.736 nan 8.190 nan 0.000 0.430 55 K N 4.025 124.427 120.400 0.005 0.000 2.336 55 K HA 0.586 4.906 4.320 -0.000 0.000 0.290 55 K C -0.369 176.235 176.600 0.007 0.000 1.067 55 K CA 0.106 56.396 56.287 0.005 0.000 0.962 55 K CB 0.651 33.150 32.500 -0.001 0.000 1.008 55 K HN 1.206 nan 8.250 nan 0.000 0.467 56 V N -1.070 118.852 119.914 0.013 0.000 2.962 56 V HA 0.760 4.880 4.120 -0.000 0.000 0.313 56 V C -0.035 176.069 176.094 0.017 0.000 1.099 56 V CA -0.965 61.343 62.300 0.015 0.000 0.971 56 V CB 2.021 33.855 31.823 0.018 0.000 1.028 56 V HN 0.616 nan 8.190 nan 0.000 0.430 57 S N 1.746 117.455 115.700 0.016 0.000 2.580 57 S HA 0.842 5.312 4.470 -0.000 0.000 0.274 57 S C 0.147 174.760 174.600 0.021 0.000 1.329 57 S CA 0.168 58.379 58.200 0.017 0.000 1.036 57 S CB 1.236 64.445 63.200 0.016 0.000 0.919 57 S HN 1.720 nan 8.310 nan 0.000 0.515 58 A N 1.381 124.215 122.820 0.024 0.000 2.572 58 A HA 0.857 5.177 4.320 -0.000 0.000 0.295 58 A C -0.487 177.114 177.584 0.028 0.000 1.072 58 A CA -0.657 51.398 52.037 0.029 0.000 0.691 58 A CB 1.959 20.982 19.000 0.039 0.000 1.291 58 A HN 0.724 nan 8.150 nan 0.000 0.404 59 S N -0.451 115.266 115.700 0.029 0.000 2.588 59 S HA 0.631 5.101 4.470 -0.000 0.000 0.269 59 S C -0.006 174.611 174.600 0.028 0.000 1.157 59 S CA 0.307 58.523 58.200 0.026 0.000 0.824 59 S CB 1.505 64.718 63.200 0.022 0.000 1.126 59 S HN 0.949 nan 8.310 nan 0.000 0.464 60 S N 0.998 116.713 115.700 0.025 0.000 2.559 60 S HA 0.241 4.711 4.470 -0.000 0.000 0.226 60 S C -0.409 174.204 174.600 0.021 0.000 1.000 60 S CA -0.236 57.978 58.200 0.024 0.000 0.948 60 S CB 0.094 63.308 63.200 0.022 0.000 0.870 60 S HN 0.690 nan 8.310 nan 0.000 0.497 61 D N 3.037 123.449 120.400 0.020 0.000 2.339 61 D HA 0.195 4.835 4.640 -0.000 0.000 0.241 61 D C -1.575 174.739 176.300 0.023 0.000 1.183 61 D CA -2.120 51.892 54.000 0.020 0.000 0.859 61 D CB 1.415 42.226 40.800 0.019 0.000 1.067 61 D HN 0.045 nan 8.370 nan 0.000 0.484 62 P HA -0.053 nan 4.420 nan 0.000 0.234 62 P C 0.732 178.054 177.300 0.036 0.000 1.167 62 P CA 0.336 63.456 63.100 0.034 0.000 0.763 62 P CB 0.320 32.044 31.700 0.040 0.000 0.835 63 S N 0.231 115.948 115.700 0.029 0.000 2.555 63 S HA 0.063 4.533 4.470 -0.000 0.000 0.230 63 S C 1.956 176.571 174.600 0.025 0.000 0.978 63 S CA 0.718 58.934 58.200 0.026 0.000 0.934 63 S CB -0.580 62.632 63.200 0.022 0.000 0.766 63 S HN 0.223 nan 8.310 nan 0.000 0.533 64 A N 1.360 124.195 122.820 0.025 0.000 2.172 64 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 64 A C 2.171 179.771 177.584 0.026 0.000 1.154 64 A CA 1.027 53.078 52.037 0.024 0.000 0.701 64 A CB -0.769 18.245 19.000 0.023 0.000 0.789 64 A HN 0.542 nan 8.150 nan 0.000 0.465 65 V N -2.045 117.888 119.914 0.032 0.000 3.078 65 V HA -0.120 4.000 4.120 -0.000 0.000 0.265 65 V C 1.027 177.138 176.094 0.028 0.000 1.122 65 V CA 0.940 63.261 62.300 0.035 0.000 1.141 65 V CB -1.331 30.520 31.823 0.047 0.000 0.735 65 V HN 0.619 nan 8.190 nan 0.000 0.498 66 Q N 1.419 121.233 119.800 0.024 0.000 2.368 66 Q HA 0.116 4.456 4.340 -0.000 0.000 0.331 66 Q C 1.340 177.351 176.000 0.019 0.000 1.086 66 Q CA 1.410 57.225 55.803 0.020 0.000 1.031 66 Q CB 0.106 28.855 28.738 0.018 0.000 1.125 66 Q HN 1.079 nan 8.270 nan 0.000 0.389 67 G N 2.357 111.168 108.800 0.019 0.000 2.166 67 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 67 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 67 G C 0.085 174.997 174.900 0.021 0.000 0.986 67 G CA 0.291 45.402 45.100 0.019 0.000 0.683 67 G HN 0.945 nan 8.290 nan 0.000 0.527 68 A N -0.261 122.572 122.820 0.021 0.000 2.331 68 A HA 0.632 4.952 4.320 -0.000 0.000 0.283 68 A C 1.043 178.640 177.584 0.022 0.000 1.142 68 A CA 0.377 52.426 52.037 0.020 0.000 0.812 68 A CB 0.544 19.556 19.000 0.019 0.000 1.074 68 A HN 0.134 nan 8.150 nan 0.000 0.497 69 D N 0.404 120.818 120.400 0.024 0.000 2.271 69 D HA 0.080 4.720 4.640 -0.000 0.000 0.206 69 D C -0.137 176.165 176.300 0.004 0.000 0.967 69 D CA 0.966 54.990 54.000 0.040 0.000 0.867 69 D CB 0.226 41.067 40.800 0.069 0.000 0.960 69 D HN 0.324 nan 8.370 nan 0.000 0.509 70 L N 0.816 122.026 121.223 -0.020 0.000 2.409 70 L HA 0.373 4.713 4.340 -0.000 0.000 0.272 70 L C -1.420 175.441 176.870 -0.015 0.000 0.980 70 L CA -0.790 54.019 54.840 -0.051 0.000 0.826 70 L CB 2.361 44.370 42.059 -0.083 0.000 1.268 70 L HN -0.357 nan 8.230 nan 0.000 0.407 71 V N 6.239 126.154 119.914 0.002 0.000 2.378 71 V HA 0.443 4.563 4.120 -0.000 0.000 0.288 71 V C -0.195 175.942 176.094 0.071 0.000 1.016 71 V CA -0.548 61.779 62.300 0.045 0.000 0.840 71 V CB 1.616 33.478 31.823 0.065 0.000 0.994 71 V HN 0.586 nan 8.190 nan 0.000 0.431 72 L N 5.374 126.646 121.223 0.081 0.000 2.260 72 L HA 0.481 4.821 4.340 -0.000 0.000 0.289 72 L C -0.616 176.330 176.870 0.127 0.000 1.057 72 L CA -0.150 54.743 54.840 0.090 0.000 0.811 72 L CB 0.658 42.764 42.059 0.077 0.000 1.184 72 L HN 0.530 nan 8.230 nan 0.000 0.429 73 F N 3.856 123.788 119.950 -0.030 0.000 2.334 73 F HA 0.305 4.832 4.527 -0.000 0.000 0.367 73 F C 0.266 176.045 175.800 -0.035 0.000 1.115 73 F CA -0.397 57.586 58.000 -0.029 0.000 1.116 73 F CB 0.656 39.634 39.000 -0.036 0.000 1.230 73 F HN 0.468 nan 8.300 nan 0.000 0.484 74 C N 6.329 125.488 119.300 -0.235 0.000 2.859 74 C HA 0.334 4.794 4.460 -0.000 0.000 0.256 74 C C 0.379 175.241 174.990 -0.214 0.000 1.660 74 C CA -0.660 58.270 59.018 -0.146 0.000 1.755 74 C CB -1.655 26.055 27.740 -0.051 0.000 3.127 74 C HN 0.594 nan 8.230 nan 0.000 0.494 75 V N -0.963 118.715 119.914 -0.394 0.000 3.083 75 V HA 0.459 4.579 4.120 -0.000 0.000 0.306 75 V C 0.134 176.128 176.094 -0.167 0.000 1.077 75 V CA -0.633 61.490 62.300 -0.294 0.000 1.073 75 V CB 0.668 32.251 31.823 -0.400 0.000 1.081 75 V HN 0.363 nan 8.190 nan 0.000 0.474 76 K N 1.526 121.860 120.400 -0.109 0.000 2.319 76 K HA 0.218 4.538 4.320 -0.000 0.000 0.265 76 K C 1.492 178.031 176.600 -0.101 0.000 1.000 76 K CA 0.439 56.680 56.287 -0.077 0.000 0.943 76 K CB 0.682 33.159 32.500 -0.039 0.000 0.950 76 K HN 0.811 nan 8.250 nan 0.000 0.485 77 S N 0.675 116.282 115.700 -0.155 0.000 2.402 77 S HA -0.173 4.297 4.470 -0.000 0.000 0.233 77 S C 1.869 176.263 174.600 -0.344 0.000 1.030 77 S CA 2.009 60.000 58.200 -0.349 0.000 1.003 77 S CB -0.414 62.384 63.200 -0.671 0.000 0.813 77 S HN 0.865 nan 8.310 nan 0.000 0.477 78 T N 0.205 114.692 114.554 -0.113 0.000 2.881 78 T HA -0.084 4.266 4.350 -0.000 0.000 0.270 78 T C 0.822 175.546 174.700 0.039 0.000 1.068 78 T CA 1.279 63.421 62.100 0.070 0.000 1.131 78 T CB -0.230 68.711 68.868 0.121 0.000 0.871 78 T HN 0.262 nan 8.240 nan 0.000 0.479 79 D N 0.560 120.958 120.400 -0.004 0.000 2.369 79 D HA 0.145 4.784 4.640 -0.000 0.000 0.211 79 D C 1.697 178.028 176.300 0.052 0.000 1.077 79 D CA 0.181 54.187 54.000 0.010 0.000 0.842 79 D CB 0.013 40.797 40.800 -0.026 0.000 0.947 79 D HN 0.355 nan 8.370 nan 0.000 0.509 80 T N 1.014 115.614 114.554 0.077 0.000 2.665 80 T HA -0.258 4.092 4.350 -0.000 0.000 0.268 80 T C 1.895 176.730 174.700 0.225 0.000 1.035 80 T CA 1.510 63.762 62.100 0.253 0.000 1.151 80 T CB -0.043 68.919 68.868 0.157 0.000 0.862 80 T HN 0.222 nan 8.240 nan 0.000 0.438 81 Q N 0.809 120.674 119.800 0.109 0.000 2.016 81 Q HA -0.142 4.198 4.340 -0.000 0.000 0.200 81 Q C 2.539 178.591 176.000 0.086 0.000 0.978 81 Q CA 2.016 57.865 55.803 0.077 0.000 0.833 81 Q CB -0.186 28.584 28.738 0.054 0.000 0.895 81 Q HN 0.664 nan 8.270 nan 0.000 0.427 82 S N 0.265 116.014 115.700 0.081 0.000 2.359 82 S HA -0.166 4.304 4.470 -0.000 0.000 0.224 82 S C 2.144 176.798 174.600 0.090 0.000 1.035 82 S CA 1.128 59.369 58.200 0.069 0.000 1.018 82 S CB -0.801 62.430 63.200 0.051 0.000 0.876 82 S HN 0.503 nan 8.310 nan 0.000 0.448 83 A N 2.237 125.131 122.820 0.123 0.000 1.902 83 A HA 0.299 4.619 4.320 -0.000 0.000 0.217 83 A C 2.542 180.295 177.584 0.280 0.000 1.181 83 A CA 1.817 53.948 52.037 0.156 0.000 0.623 83 A CB -1.475 17.551 19.000 0.044 0.000 0.818 83 A HN 0.877 nan 8.150 nan 0.000 0.443 84 A N -0.344 122.666 122.820 0.318 0.000 1.933 84 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 84 A C 2.124 179.747 177.584 0.066 0.000 1.175 84 A CA 1.496 53.611 52.037 0.129 0.000 0.628 84 A CB -0.536 18.428 19.000 -0.060 0.000 0.814 84 A HN 0.470 nan 8.150 nan 0.000 0.444 85 L N -0.730 120.531 121.223 0.064 0.000 2.240 85 L HA 0.062 4.402 4.340 -0.000 0.000 0.211 85 L C 1.940 178.838 176.870 0.047 0.000 1.106 85 L CA 0.189 55.053 54.840 0.041 0.000 0.793 85 L CB -0.691 41.389 42.059 0.034 0.000 0.927 85 L HN 0.420 nan 8.230 nan 0.000 0.446 89 P HA 0.043 nan 4.420 nan 0.000 0.219 89 P C 1.022 178.330 177.300 0.014 0.000 1.150 89 P CA 1.515 64.623 63.100 0.013 0.000 0.814 89 P CB 0.063 31.771 31.700 0.014 0.000 0.787 90 A N -0.451 122.380 122.820 0.018 0.000 2.067 90 A HA 0.011 4.331 4.320 -0.000 0.000 0.217 90 A C 1.175 178.771 177.584 0.019 0.000 1.156 90 A CA 0.099 52.147 52.037 0.019 0.000 0.683 90 A CB -1.104 17.910 19.000 0.024 0.000 0.808 90 A HN 0.195 nan 8.150 nan 0.000 0.455 91 L N 1.126 122.360 121.223 0.018 0.000 2.462 91 L HA 0.434 4.774 4.340 -0.000 0.000 0.272 91 L C 0.774 177.652 176.870 0.012 0.000 1.166 91 L CA -0.217 54.633 54.840 0.016 0.000 0.880 91 L CB -0.054 42.011 42.059 0.010 0.000 1.142 91 L HN 0.334 nan 8.230 nan 0.000 0.473 92 A N 5.383 128.211 122.820 0.015 0.000 2.555 92 A HA 0.127 4.447 4.320 -0.000 0.000 0.233 92 A C 1.146 178.737 177.584 0.013 0.000 1.060 92 A CA -0.057 51.989 52.037 0.015 0.000 0.759 92 A CB 0.151 19.163 19.000 0.020 0.000 0.995 92 A HN 0.804 nan 8.150 nan 0.000 0.506 93 K N 1.111 121.519 120.400 0.013 0.000 2.167 93 K HA -0.064 4.255 4.320 -0.000 0.000 0.203 93 K C 1.891 178.501 176.600 0.018 0.000 1.052 93 K CA 1.652 57.946 56.287 0.011 0.000 0.956 93 K CB -0.392 32.114 32.500 0.010 0.000 0.735 93 K HN 0.850 nan 8.250 nan 0.000 0.451 94 S N 0.119 115.836 115.700 0.028 0.000 2.575 94 S HA 0.271 4.741 4.470 -0.000 0.000 0.215 94 S C 0.874 175.514 174.600 0.066 0.000 0.966 94 S CA -0.326 57.902 58.200 0.047 0.000 0.911 94 S CB -0.081 63.147 63.200 0.047 0.000 0.780 94 S HN 0.184 nan 8.310 nan 0.000 0.514 95 A N 1.743 124.585 122.820 0.038 0.000 2.498 95 A HA 0.516 4.836 4.320 -0.000 0.000 0.239 95 A C -0.178 177.405 177.584 -0.002 0.000 1.068 95 A CA -0.345 51.705 52.037 0.022 0.000 0.766 95 A CB -0.048 18.958 19.000 0.009 0.000 1.003 95 A HN 0.604 nan 8.150 nan 0.000 0.497 96 L N 3.567 124.760 121.223 -0.051 0.000 2.272 96 L HA 0.557 4.897 4.340 -0.000 0.000 0.289 96 L C -0.577 176.244 176.870 -0.080 0.000 1.032 96 L CA -0.061 54.715 54.840 -0.107 0.000 0.810 96 L CB 1.533 43.413 42.059 -0.298 0.000 1.205 96 L HN 0.364 nan 8.230 nan 0.000 0.422 97 V N 7.003 126.875 119.914 -0.070 0.000 2.333 97 V HA 0.351 4.471 4.120 -0.000 0.000 0.274 97 V C 0.144 176.202 176.094 -0.059 0.000 1.028 97 V CA -0.455 61.807 62.300 -0.062 0.000 0.851 97 V CB 1.085 32.837 31.823 -0.117 0.000 1.000 97 V HN 0.595 nan 8.190 nan 0.000 0.456 98 L N 4.112 125.322 121.223 -0.021 0.000 2.275 98 L HA 0.450 4.790 4.340 -0.000 0.000 0.288 98 L C 0.586 177.464 176.870 0.012 0.000 1.046 98 L CA -0.038 54.786 54.840 -0.027 0.000 0.805 98 L CB 1.730 43.767 42.059 -0.035 0.000 1.193 98 L HN 0.623 nan 8.230 nan 0.000 0.426 99 S N 4.367 120.059 115.700 -0.012 0.000 2.399 99 S HA 0.411 4.881 4.470 -0.000 0.000 0.301 99 S C -0.368 174.216 174.600 -0.026 0.000 1.093 99 S CA -0.638 57.584 58.200 0.037 0.000 1.077 99 S CB 0.015 63.217 63.200 0.003 0.000 0.980 99 S HN 0.396 nan 8.310 nan 0.000 0.494 100 L N 6.007 127.215 121.223 -0.026 0.000 2.494 100 L HA 0.504 4.844 4.340 -0.000 0.000 0.251 100 L C 0.218 177.050 176.870 -0.063 0.000 1.119 100 L CA 0.458 55.232 54.840 -0.110 0.000 1.026 100 L CB 0.310 42.262 42.059 -0.179 0.000 1.370 100 L HN 0.713 nan 8.230 nan 0.000 0.426 101 Q N 0.333 120.095 119.800 -0.063 0.000 2.565 101 Q HA 0.521 4.860 4.340 -0.000 0.000 0.294 101 Q C -0.988 174.964 176.000 -0.081 0.000 1.005 101 Q CA -1.119 54.651 55.803 -0.055 0.000 0.771 101 Q CB 2.149 30.872 28.738 -0.025 0.000 1.486 101 Q HN 0.212 nan 8.270 nan 0.000 0.422 102 N N -0.363 118.291 118.700 -0.076 0.000 2.466 102 N HA 0.802 5.541 4.740 -0.000 0.000 0.294 102 N C -0.379 175.075 175.510 -0.094 0.000 1.129 102 N CA 0.492 53.492 53.050 -0.084 0.000 0.931 102 N CB 1.789 40.240 38.487 -0.061 0.000 1.193 102 N HN 0.810 nan 8.380 nan 0.000 0.500 103 G N -1.323 107.407 108.800 -0.117 0.000 2.381 103 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.672 103 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.672 103 G C -0.088 174.699 174.900 -0.188 0.000 1.324 103 G CA -0.214 44.801 45.100 -0.142 0.000 0.975 103 G HN 0.791 nan 8.290 nan 0.000 0.593 104 V N -3.770 116.001 119.914 -0.238 0.000 3.477 104 V HA 0.562 4.682 4.120 -0.000 0.000 0.297 104 V C 0.975 177.011 176.094 -0.096 0.000 1.433 104 V CA 1.441 63.595 62.300 -0.242 0.000 1.052 104 V CB 0.453 31.925 31.823 -0.585 0.000 0.895 104 V HN 0.687 nan 8.190 nan 0.000 0.438 105 E N 0.325 120.483 120.200 -0.069 0.000 2.562 105 E HA 0.200 4.550 4.350 -0.000 0.000 0.214 105 E C 1.194 177.775 176.600 -0.031 0.000 0.979 105 E CA -0.083 56.305 56.400 -0.020 0.000 1.002 105 E CB 0.235 29.947 29.700 0.019 0.000 1.048 105 E HN 0.484 nan 8.360 nan 0.000 0.488 106 N N 1.698 120.365 118.700 -0.054 0.000 2.058 106 N HA -0.154 4.586 4.740 -0.000 0.000 0.191 106 N C 1.916 177.392 175.510 -0.056 0.000 1.037 106 N CA 1.533 54.553 53.050 -0.050 0.000 0.848 106 N CB -0.239 38.227 38.487 -0.035 0.000 1.021 106 N HN 0.139 nan 8.380 nan 0.000 0.422 107 A N 1.696 124.485 122.820 -0.052 0.000 1.908 107 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 107 A C 1.807 179.359 177.584 -0.053 0.000 1.181 107 A CA 1.733 53.734 52.037 -0.061 0.000 0.627 107 A CB -0.458 18.517 19.000 -0.041 0.000 0.818 107 A HN 0.180 nan 8.150 nan 0.000 0.445 108 D N -0.635 119.748 120.400 -0.028 0.000 2.117 108 D HA -0.089 4.550 4.640 -0.000 0.000 0.197 108 D C 2.015 178.298 176.300 -0.027 0.000 0.987 108 D CA 1.804 55.794 54.000 -0.017 0.000 0.829 108 D CB -0.694 40.110 40.800 0.006 0.000 0.961 108 D HN 0.409 nan 8.370 nan 0.000 0.460 109 T N 1.426 115.961 114.554 -0.031 0.000 2.708 109 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 109 T C 2.279 176.940 174.700 -0.066 0.000 1.037 109 T CA 0.573 62.654 62.100 -0.033 0.000 1.146 109 T CB -0.343 68.512 68.868 -0.021 0.000 0.865 109 T HN 0.110 nan 8.240 nan 0.000 0.435 110 L N 0.399 121.554 121.223 -0.114 0.000 2.042 110 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 110 L C 2.865 179.661 176.870 -0.124 0.000 1.076 110 L CA 1.464 56.195 54.840 -0.182 0.000 0.749 110 L CB -0.472 41.418 42.059 -0.282 0.000 0.893 110 L HN 0.174 nan 8.230 nan 0.000 0.432 111 R N -0.389 120.059 120.500 -0.087 0.000 2.148 111 R HA -0.104 4.236 4.340 -0.000 0.000 0.227 111 R C 2.548 178.822 176.300 -0.043 0.000 1.103 111 R CA 1.379 57.443 56.100 -0.059 0.000 0.983 111 R CB -0.299 29.976 30.300 -0.041 0.000 0.874 111 R HN 0.477 nan 8.270 nan 0.000 0.451 112 S N 0.425 116.103 115.700 -0.038 0.000 2.428 112 S HA -0.025 4.445 4.470 -0.000 0.000 0.230 112 S C 1.841 176.426 174.600 -0.026 0.000 1.014 112 S CA 0.723 58.909 58.200 -0.024 0.000 0.957 112 S CB -0.064 63.127 63.200 -0.015 0.000 0.784 112 S HN 0.227 nan 8.310 nan 0.000 0.499 113 L N -0.111 121.088 121.223 -0.040 0.000 2.470 113 L HA 0.466 4.806 4.340 -0.000 0.000 0.219 113 L C 0.222 177.066 176.870 -0.043 0.000 1.071 113 L CA 0.119 54.937 54.840 -0.037 0.000 0.850 113 L CB -0.026 42.007 42.059 -0.043 0.000 1.040 113 L HN 0.211 nan 8.230 nan 0.000 0.475 114 L N -1.117 120.071 121.223 -0.059 0.000 2.341 114 L HA 0.359 4.699 4.340 -0.000 0.000 0.267 114 L C 0.630 177.474 176.870 -0.044 0.000 1.009 114 L CA -0.411 54.395 54.840 -0.056 0.000 0.819 114 L CB 2.031 44.038 42.059 -0.087 0.000 1.323 114 L HN -0.248 nan 8.230 nan 0.000 0.425 115 E N 0.201 120.382 120.200 -0.032 0.000 2.318 115 E HA 0.005 4.355 4.350 -0.000 0.000 0.193 115 E C 0.089 176.676 176.600 -0.021 0.000 0.998 115 E CA 0.438 56.825 56.400 -0.022 0.000 0.859 115 E CB 0.343 30.035 29.700 -0.013 0.000 0.812 115 E HN 0.500 nan 8.360 nan 0.000 0.492 116 Q N 1.051 120.834 119.800 -0.028 0.000 2.432 116 Q HA 0.052 4.392 4.340 -0.000 0.000 0.264 116 Q C -0.376 175.606 176.000 -0.031 0.000 1.035 116 Q CA 0.318 56.106 55.803 -0.024 0.000 0.908 116 Q CB 0.474 29.194 28.738 -0.031 0.000 1.280 116 Q HN 0.129 nan 8.270 nan 0.000 0.455 117 E N 0.850 121.040 120.200 -0.016 0.000 2.417 117 E HA 0.115 4.465 4.350 -0.000 0.000 0.261 117 E C -1.155 175.420 176.600 -0.042 0.000 1.000 117 E CA -0.151 56.239 56.400 -0.017 0.000 0.919 117 E CB 0.469 30.175 29.700 0.010 0.000 0.955 117 E HN 0.287 nan 8.360 nan 0.000 0.455 118 V N 3.239 123.123 119.914 -0.050 0.000 2.555 118 V HA 0.665 4.785 4.120 -0.000 0.000 0.302 118 V C -0.276 175.785 176.094 -0.054 0.000 1.038 118 V CA -0.566 61.691 62.300 -0.071 0.000 0.887 118 V CB 1.528 33.296 31.823 -0.092 0.000 0.991 118 V HN 0.792 nan 8.190 nan 0.000 0.434 119 A N 3.375 126.161 122.820 -0.058 0.000 2.374 119 A HA 0.915 5.235 4.320 -0.000 0.000 0.305 119 A C -0.133 177.419 177.584 -0.054 0.000 1.053 119 A CA -0.347 51.662 52.037 -0.047 0.000 0.726 119 A CB 1.492 20.465 19.000 -0.045 0.000 1.229 119 A HN 1.300 nan 8.150 nan 0.000 0.431 120 A N 1.246 124.038 122.820 -0.046 0.000 2.354 120 A HA 0.768 5.088 4.320 -0.000 0.000 0.269 120 A C 0.396 177.938 177.584 -0.070 0.000 1.109 120 A CA 0.343 52.349 52.037 -0.052 0.000 0.800 120 A CB 0.421 19.401 19.000 -0.034 0.000 1.045 120 A HN 2.331 nan 8.150 nan 0.000 0.489 121 A N 1.318 124.080 122.820 -0.098 0.000 2.454 121 A HA 0.681 5.001 4.320 -0.000 0.000 0.302 121 A C -0.932 176.553 177.584 -0.165 0.000 1.079 121 A CA -0.486 51.466 52.037 -0.143 0.000 0.731 121 A CB 1.490 20.368 19.000 -0.203 0.000 1.299 121 A HN 1.190 nan 8.150 nan 0.000 0.413 122 V N 1.698 121.490 119.914 -0.203 0.000 2.384 122 V HA 0.422 4.542 4.120 -0.000 0.000 0.287 122 V C -0.297 175.519 176.094 -0.463 0.000 1.020 122 V CA -0.599 61.505 62.300 -0.326 0.000 0.850 122 V CB 1.249 32.878 31.823 -0.324 0.000 0.987 122 V HN 0.604 nan 8.190 nan 0.000 0.436 123 V N 5.680 125.332 119.914 -0.437 0.000 2.364 123 V HA 0.361 4.481 4.120 -0.000 0.000 0.272 123 V C -0.861 175.028 176.094 -0.340 0.000 1.036 123 V CA -0.481 61.646 62.300 -0.288 0.000 0.880 123 V CB 0.705 32.455 31.823 -0.123 0.000 0.991 123 V HN 0.750 nan 8.190 nan 0.000 0.460 124 Y N 4.259 124.621 120.300 0.102 0.000 2.587 124 Y HA 0.715 5.265 4.550 -0.000 0.000 0.328 124 Y C 0.058 176.031 175.900 0.120 0.000 0.980 124 Y CA -0.534 57.619 58.100 0.089 0.000 1.272 124 Y CB 1.623 40.123 38.460 0.067 0.000 1.094 124 Y HN 0.441 nan 8.280 nan 0.000 0.503 125 V N 1.436 121.467 119.914 0.196 0.000 3.264 125 V HA 0.898 5.018 4.120 -0.000 0.000 0.294 125 V C -1.691 174.412 176.094 0.015 0.000 1.429 125 V CA -0.892 61.465 62.300 0.095 0.000 1.053 125 V CB 2.403 34.288 31.823 0.102 0.000 1.128 125 V HN 0.580 nan 8.190 nan 0.000 0.452 126 A N 2.215 124.982 122.820 -0.089 0.000 2.340 126 A HA 0.914 5.234 4.320 -0.000 0.000 0.297 126 A C -0.499 177.024 177.584 -0.102 0.000 1.195 126 A CA -0.236 51.754 52.037 -0.079 0.000 0.769 126 A CB 1.365 20.311 19.000 -0.091 0.000 1.163 126 A HN 0.973 nan 8.150 nan 0.000 0.472 127 T N 0.887 115.427 114.554 -0.023 0.000 2.923 127 T HA 0.822 5.172 4.350 -0.000 0.000 0.311 127 T C -0.131 174.585 174.700 0.027 0.000 1.183 127 T CA 0.192 62.276 62.100 -0.026 0.000 1.020 127 T CB 1.693 70.527 68.868 -0.056 0.000 1.165 127 T HN 1.247 nan 8.240 nan 0.000 0.482 131 G N -0.753 108.101 108.800 0.089 0.000 2.340 131 G HA2 0.501 4.461 3.960 -0.000 0.000 0.299 131 G HA3 0.501 4.461 3.960 -0.000 0.000 0.299 131 G C -3.518 171.512 174.900 0.217 0.000 1.291 131 G CA -0.343 44.847 45.100 0.149 0.000 0.841 131 G HN 0.033 nan 8.290 nan 0.000 0.500 132 P HA 0.377 nan 4.420 nan 0.000 0.266 132 P C 0.843 178.303 177.300 0.267 0.000 1.215 132 P CA 1.646 64.878 63.100 0.220 0.000 0.763 132 P CB 0.860 32.584 31.700 0.040 0.000 0.806 133 G N 1.789 110.818 108.800 0.382 0.000 2.153 133 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.252 133 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.252 133 G C -0.005 175.009 174.900 0.189 0.000 0.994 133 G CA 0.001 45.223 45.100 0.204 0.000 0.698 133 G HN 0.819 nan 8.290 nan 0.000 0.521 134 H N -1.050 118.056 119.070 0.061 0.000 2.800 134 H HA 0.542 5.098 4.556 -0.000 0.000 0.322 134 H C -0.987 174.345 175.328 0.007 0.000 0.979 134 H CA -0.701 55.366 56.048 0.031 0.000 1.277 134 H CB 1.763 31.547 29.762 0.037 0.000 1.484 134 H HN 0.213 nan 8.280 nan 0.000 0.512 135 V N 6.757 126.691 119.914 0.034 0.000 2.394 135 V HA 0.354 4.474 4.120 -0.000 0.000 0.282 135 V C -0.384 175.605 176.094 -0.176 0.000 1.031 135 V CA -0.572 61.674 62.300 -0.090 0.000 0.881 135 V CB 1.280 33.110 31.823 0.012 0.000 0.982 135 V HN 0.786 nan 8.190 nan 0.000 0.451 136 R N 5.792 126.112 120.500 -0.300 0.000 2.275 136 R HA 0.340 4.680 4.340 -0.000 0.000 0.326 136 R C -0.501 175.561 176.300 -0.398 0.000 0.973 136 R CA -0.595 55.279 56.100 -0.376 0.000 0.854 136 R CB 0.434 30.436 30.300 -0.496 0.000 1.156 136 R HN 0.952 nan 8.270 nan 0.000 0.487 137 H N 5.024 123.835 119.070 -0.433 0.000 2.782 137 H HA 0.077 4.633 4.556 -0.000 0.000 0.285 137 H C -0.101 174.948 175.328 -0.464 0.000 1.093 137 H CA 0.040 55.804 56.048 -0.474 0.000 1.410 137 H CB 0.688 30.114 29.762 -0.559 0.000 1.439 137 H HN 0.762 nan 8.280 nan 0.000 0.469 138 H N 3.050 121.763 119.070 -0.596 0.000 2.497 138 H HA 0.170 4.726 4.556 -0.000 0.000 0.282 138 H C 0.903 175.874 175.328 -0.595 0.000 1.003 138 H CA 0.928 56.699 56.048 -0.462 0.000 1.307 138 H CB 1.086 30.680 29.762 -0.281 0.000 1.437 138 H HN 0.779 nan 8.280 nan 0.000 0.544 139 G N -0.770 107.547 108.800 -0.806 0.000 2.519 139 G HA2 0.397 4.357 3.960 -0.000 0.000 0.292 139 G HA3 0.397 4.357 3.960 -0.000 0.000 0.292 139 G C -0.624 174.105 174.900 -0.286 0.000 1.507 139 G CA -0.480 44.306 45.100 -0.524 0.000 0.806 139 G HN 0.113 nan 8.290 nan 0.000 0.523 140 R N -0.613 119.892 120.500 0.008 0.000 3.982 140 R HA -0.094 4.246 4.340 -0.000 0.000 0.360 140 R C 1.150 177.603 176.300 0.256 0.000 0.241 140 R CA 2.094 58.276 56.100 0.137 0.000 1.177 140 R CB -1.447 28.913 30.300 0.100 0.000 1.024 140 R HN 2.719 nan 8.270 nan 0.000 0.550 141 G N 1.576 110.511 108.800 0.225 0.000 2.455 141 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.169 141 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.169 141 G C -0.550 174.599 174.900 0.416 0.000 1.074 141 G CA 0.203 45.469 45.100 0.278 0.000 0.796 141 G HN 0.654 nan 8.290 nan 0.000 0.489 142 E N 0.118 120.541 120.200 0.372 0.000 2.281 142 E HA 0.832 5.182 4.350 -0.000 0.000 0.262 142 E C -0.552 176.192 176.600 0.240 0.000 0.933 142 E CA -1.070 55.507 56.400 0.296 0.000 0.809 142 E CB 2.146 31.973 29.700 0.210 0.000 1.242 142 E HN 0.344 nan 8.360 nan 0.000 0.418 143 L N 0.338 121.607 121.223 0.076 0.000 2.370 143 L HA 0.567 4.907 4.340 -0.000 0.000 0.266 143 L C -0.778 176.079 176.870 -0.021 0.000 1.002 143 L CA -1.388 53.408 54.840 -0.073 0.000 0.818 143 L CB 2.292 44.146 42.059 -0.342 0.000 1.325 143 L HN 0.298 nan 8.230 nan 0.000 0.418 144 V N 3.522 123.424 119.914 -0.020 0.000 2.407 144 V HA 0.516 4.635 4.120 -0.000 0.000 0.291 144 V C -0.130 175.933 176.094 -0.051 0.000 1.018 144 V CA -0.267 62.042 62.300 0.015 0.000 0.842 144 V CB 1.823 33.715 31.823 0.114 0.000 0.996 144 V HN 0.494 nan 8.190 nan 0.000 0.426 145 I N 2.783 123.321 120.570 -0.053 0.000 2.693 145 I HA 0.484 4.654 4.170 -0.000 0.000 0.303 145 I C 0.380 176.483 176.117 -0.024 0.000 1.025 145 I CA -0.855 60.406 61.300 -0.064 0.000 1.086 145 I CB 2.261 40.204 38.000 -0.094 0.000 1.268 145 I HN 0.549 nan 8.210 nan 0.000 0.440 146 E N 3.752 123.939 120.200 -0.022 0.000 2.409 146 E HA 0.171 4.521 4.350 -0.000 0.000 0.257 146 E C -2.303 174.299 176.600 0.003 0.000 1.150 146 E CA -1.460 54.938 56.400 -0.004 0.000 0.942 146 E CB 0.070 29.768 29.700 -0.005 0.000 0.979 146 E HN 0.261 nan 8.360 nan 0.000 0.447 147 P HA -0.040 nan 4.420 nan 0.000 0.266 147 P C -0.732 176.584 177.300 0.026 0.000 1.195 147 P CA 0.333 63.446 63.100 0.022 0.000 0.768 147 P CB 0.571 32.284 31.700 0.023 0.000 0.838 148 T N -2.606 111.974 114.554 0.044 0.000 2.887 148 T HA 0.353 4.703 4.350 -0.000 0.000 0.292 148 T C 1.149 175.905 174.700 0.094 0.000 1.087 148 T CA -0.287 61.850 62.100 0.063 0.000 1.009 148 T CB 1.144 70.049 68.868 0.062 0.000 1.203 148 T HN 0.245 nan 8.240 nan 0.000 0.518 149 S N -0.449 115.327 115.700 0.127 0.000 2.423 149 S HA -0.158 4.312 4.470 -0.000 0.000 0.231 149 S C 1.455 176.121 174.600 0.110 0.000 1.014 149 S CA 0.641 58.906 58.200 0.108 0.000 0.965 149 S CB -1.050 62.213 63.200 0.104 0.000 0.785 149 S HN 0.807 nan 8.310 nan 0.000 0.495 150 H N 1.859 120.941 119.070 0.019 0.000 2.524 150 H HA 0.162 4.718 4.556 -0.000 0.000 0.282 150 H C 1.973 177.318 175.328 0.028 0.000 1.016 150 H CA 0.252 56.314 56.048 0.024 0.000 1.270 150 H CB -0.525 29.255 29.762 0.030 0.000 1.394 150 H HN 0.620 nan 8.280 nan 0.000 0.568 151 G N 0.842 109.721 108.800 0.131 0.000 2.582 151 G HA2 -0.425 3.534 3.960 -0.000 0.000 0.288 151 G HA3 -0.425 3.534 3.960 -0.000 0.000 0.288 151 G C 1.307 176.258 174.900 0.086 0.000 1.247 151 G CA 0.927 46.076 45.100 0.082 0.000 0.972 151 G HN 0.482 nan 8.290 nan 0.000 0.557 152 A N -0.426 122.434 122.820 0.066 0.000 2.121 152 A HA 0.174 4.494 4.320 -0.000 0.000 0.218 152 A C 2.629 180.262 177.584 0.081 0.000 1.154 152 A CA 2.335 54.412 52.037 0.067 0.000 0.679 152 A CB -1.450 17.581 19.000 0.051 0.000 0.795 152 A HN 2.180 nan 8.150 nan 0.000 0.458 153 N N 0.245 118.995 118.700 0.083 0.000 2.166 153 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 153 N C 1.859 177.438 175.510 0.116 0.000 1.019 153 N CA 1.692 54.794 53.050 0.087 0.000 0.856 153 N CB -0.576 37.955 38.487 0.073 0.000 0.993 153 N HN 0.433 nan 8.380 nan 0.000 0.426 154 L N 0.209 121.523 121.223 0.152 0.000 2.017 154 L HA 0.092 4.432 4.340 -0.000 0.000 0.208 154 L C 2.858 179.884 176.870 0.260 0.000 1.073 154 L CA 2.214 57.167 54.840 0.188 0.000 0.745 154 L CB -0.703 41.465 42.059 0.183 0.000 0.894 154 L HN 0.450 nan 8.230 nan 0.000 0.432 155 A N -0.838 122.100 122.820 0.196 0.000 1.969 155 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 155 A C 2.388 180.082 177.584 0.183 0.000 1.169 155 A CA 1.415 53.568 52.037 0.194 0.000 0.635 155 A CB -1.012 18.054 19.000 0.110 0.000 0.810 155 A HN 0.546 nan 8.150 nan 0.000 0.445 156 A N -0.251 122.649 122.820 0.132 0.000 2.015 156 A HA 0.007 4.327 4.320 -0.000 0.000 0.219 156 A C 2.036 179.680 177.584 0.099 0.000 1.163 156 A CA 1.353 53.452 52.037 0.103 0.000 0.646 156 A CB -0.494 18.552 19.000 0.076 0.000 0.806 156 A HN 0.493 nan 8.150 nan 0.000 0.448 157 I N -2.156 118.466 120.570 0.087 0.000 2.286 157 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 157 I C 2.132 178.233 176.117 -0.026 0.000 1.104 157 I CA 1.022 62.329 61.300 0.012 0.000 1.397 157 I CB -0.277 37.668 38.000 -0.092 0.000 1.072 157 I HN 0.287 nan 8.210 nan 0.000 0.417 158 F N 0.934 120.895 119.950 0.019 0.000 2.146 158 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 158 F C 2.598 178.429 175.800 0.053 0.000 1.096 158 F CA 1.426 59.442 58.000 0.026 0.000 1.275 158 F CB -0.727 38.291 39.000 0.030 0.000 1.008 158 F HN -0.010 nan 8.300 nan 0.000 0.480 159 A N 0.014 122.979 122.820 0.242 0.000 1.902 159 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 159 A C 2.404 180.060 177.584 0.119 0.000 1.181 159 A CA 1.755 53.889 52.037 0.162 0.000 0.623 159 A CB -1.347 17.728 19.000 0.125 0.000 0.818 159 A HN 0.310 nan 8.150 nan 0.000 0.443 160 A N -0.394 122.486 122.820 0.100 0.000 1.978 160 A HA 0.164 4.484 4.320 -0.000 0.000 0.220 160 A C 2.191 179.815 177.584 0.067 0.000 1.170 160 A CA 1.897 53.977 52.037 0.072 0.000 0.636 160 A CB -0.703 18.337 19.000 0.067 0.000 0.810 160 A HN 1.158 nan 8.150 nan 0.000 0.448 161 A N -1.854 121.014 122.820 0.081 0.000 2.278 161 A HA 0.442 4.762 4.320 -0.000 0.000 0.212 161 A C 1.580 179.204 177.584 0.067 0.000 1.213 161 A CA 1.021 53.094 52.037 0.061 0.000 0.840 161 A CB -0.937 18.088 19.000 0.041 0.000 0.866 161 A HN 1.895 nan 8.150 nan 0.000 0.489 162 G N -1.539 107.318 108.800 0.094 0.000 2.137 162 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.237 162 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.237 162 G C -0.053 174.932 174.900 0.141 0.000 1.002 162 G CA 0.128 45.292 45.100 0.106 0.000 0.702 162 G HN 0.884 nan 8.290 nan 0.000 0.515 163 V N 1.545 121.573 119.914 0.190 0.000 2.304 163 V HA 0.406 4.526 4.120 -0.000 0.000 0.278 163 V C -1.964 174.264 176.094 0.222 0.000 1.018 163 V CA -1.744 60.711 62.300 0.258 0.000 0.814 163 V CB 1.820 33.888 31.823 0.408 0.000 1.021 163 V HN 0.125 nan 8.190 nan 0.000 0.440 164 P HA 0.256 nan 4.420 nan 0.000 0.267 164 P C -0.732 176.627 177.300 0.098 0.000 1.205 164 P CA 0.168 63.347 63.100 0.131 0.000 0.765 164 P CB 0.950 32.721 31.700 0.117 0.000 0.828 165 V N 2.628 122.585 119.914 0.072 0.000 2.841 165 V HA 0.412 4.532 4.120 -0.000 0.000 0.310 165 V C -0.063 176.052 176.094 0.035 0.000 1.090 165 V CA -0.546 61.764 62.300 0.017 0.000 0.930 165 V CB 2.583 34.380 31.823 -0.043 0.000 1.014 165 V HN 0.331 nan 8.190 nan 0.000 0.425 166 E N 0.510 120.725 120.200 0.026 0.000 2.312 166 E HA 0.680 5.030 4.350 -0.000 0.000 0.267 166 E C -0.751 175.862 176.600 0.021 0.000 0.894 166 E CA -0.703 55.717 56.400 0.033 0.000 0.773 166 E CB 2.618 32.344 29.700 0.043 0.000 1.241 166 E HN 0.807 nan 8.360 nan 0.000 0.432 167 T N 1.209 115.778 114.554 0.025 0.000 2.859 167 T HA 0.609 4.959 4.350 -0.000 0.000 0.281 167 T C -0.568 174.148 174.700 0.025 0.000 1.005 167 T CA -0.392 61.721 62.100 0.021 0.000 1.025 167 T CB 1.427 70.309 68.868 0.025 0.000 0.977 167 T HN 0.336 nan 8.240 nan 0.000 0.458 168 S N 0.885 116.600 115.700 0.024 0.000 2.549 168 S HA 0.342 4.812 4.470 -0.000 0.000 0.280 168 S C -0.122 174.493 174.600 0.026 0.000 1.109 168 S CA -0.717 57.501 58.200 0.029 0.000 0.905 168 S CB 1.466 64.690 63.200 0.041 0.000 1.081 168 S HN 0.652 nan 8.310 nan 0.000 0.477 169 D N 2.064 122.479 120.400 0.025 0.000 2.339 169 D HA 0.105 4.745 4.640 -0.000 0.000 0.217 169 D C -0.030 176.285 176.300 0.026 0.000 1.050 169 D CA 0.360 54.373 54.000 0.022 0.000 0.856 169 D CB 0.140 40.950 40.800 0.017 0.000 0.922 169 D HN 0.448 nan 8.370 nan 0.000 0.518 170 N N 0.387 119.108 118.700 0.034 0.000 2.642 170 N HA 0.031 4.771 4.740 -0.000 0.000 0.308 170 N C 0.885 176.432 175.510 0.062 0.000 1.914 170 N CA -0.120 52.956 53.050 0.043 0.000 0.893 170 N CB 0.413 38.923 38.487 0.037 0.000 1.322 170 N HN -0.274 nan 8.380 nan 0.000 0.490 171 V N 0.375 120.322 119.914 0.056 0.000 2.490 171 V HA -0.163 3.957 4.120 -0.000 0.000 0.250 171 V C 2.546 178.694 176.094 0.091 0.000 1.061 171 V CA 1.527 63.862 62.300 0.058 0.000 1.064 171 V CB -0.461 31.378 31.823 0.026 0.000 0.670 171 V HN 0.512 nan 8.190 nan 0.000 0.461 172 R N 0.323 120.888 120.500 0.108 0.000 2.097 172 R HA -0.201 4.139 4.340 -0.000 0.000 0.236 172 R C 2.364 178.824 176.300 0.267 0.000 1.135 172 R CA 2.183 58.397 56.100 0.190 0.000 0.934 172 R CB -0.931 29.458 30.300 0.147 0.000 0.846 172 R HN 0.527 nan 8.270 nan 0.000 0.431 173 G N -0.340 108.558 108.800 0.163 0.000 2.442 173 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.219 173 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.219 173 G C 1.497 176.519 174.900 0.202 0.000 1.141 173 G CA 0.900 46.096 45.100 0.160 0.000 0.763 173 G HN 0.537 nan 8.290 nan 0.000 0.554 174 A N 0.508 123.428 122.820 0.166 0.000 1.873 174 A HA 0.148 4.468 4.320 -0.000 0.000 0.215 174 A C 2.426 180.098 177.584 0.147 0.000 1.186 174 A CA 1.145 53.282 52.037 0.168 0.000 0.616 174 A CB -0.389 18.704 19.000 0.157 0.000 0.823 174 A HN 0.343 nan 8.150 nan 0.000 0.442 175 L N -2.670 118.623 121.223 0.117 0.000 2.083 175 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 175 L C 2.564 179.464 176.870 0.051 0.000 1.083 175 L CA 1.198 56.062 54.840 0.040 0.000 0.752 175 L CB -0.438 41.618 42.059 -0.005 0.000 0.899 175 L HN 0.603 nan 8.230 nan 0.000 0.433 176 W N -0.393 120.931 121.300 0.040 0.000 2.436 176 W HA -0.087 4.573 4.660 -0.000 0.000 0.284 176 W C 2.655 179.217 176.519 0.072 0.000 1.225 176 W CA 1.163 58.539 57.345 0.052 0.000 1.271 176 W CB -0.297 29.198 29.460 0.058 0.000 1.114 176 W HN 0.081 nan 8.180 nan 0.000 0.559 177 A N 0.082 123.080 122.820 0.297 0.000 1.902 177 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 177 A C 1.930 179.618 177.584 0.172 0.000 1.181 177 A CA 1.974 54.152 52.037 0.236 0.000 0.623 177 A CB -0.691 18.433 19.000 0.205 0.000 0.818 177 A HN 0.293 nan 8.150 nan 0.000 0.443 178 K N -0.817 119.661 120.400 0.129 0.000 2.025 178 K HA -0.085 4.235 4.320 -0.000 0.000 0.207 178 K C 1.923 178.546 176.600 0.037 0.000 1.049 178 K CA 1.282 57.618 56.287 0.081 0.000 0.933 178 K CB -0.295 32.226 32.500 0.035 0.000 0.714 178 K HN 0.336 nan 8.250 nan 0.000 0.438 179 L N 1.565 122.783 121.223 -0.008 0.000 2.013 179 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 179 L C 1.863 178.722 176.870 -0.018 0.000 1.073 179 L CA 1.732 56.532 54.840 -0.067 0.000 0.753 179 L CB -0.280 41.641 42.059 -0.230 0.000 0.890 179 L HN 0.246 nan 8.230 nan 0.000 0.432 180 I N -1.264 119.334 120.570 0.046 0.000 2.252 180 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 180 I C 2.403 178.522 176.117 0.003 0.000 1.102 180 I CA 1.154 62.466 61.300 0.020 0.000 1.385 180 I CB -0.442 37.600 38.000 0.070 0.000 1.064 180 I HN 0.360 nan 8.210 nan 0.000 0.414 181 L N 1.513 122.774 121.223 0.062 0.000 1.990 181 L HA -0.258 4.082 4.340 -0.000 0.000 0.213 181 L C 2.178 179.107 176.870 0.100 0.000 1.072 181 L CA 2.055 56.954 54.840 0.098 0.000 0.755 181 L CB -0.852 41.272 42.059 0.108 0.000 0.889 181 L HN 0.223 nan 8.230 nan 0.000 0.432 182 N N -0.836 117.898 118.700 0.056 0.000 2.223 182 N HA -0.178 4.562 4.740 -0.000 0.000 0.185 182 N C 1.883 177.408 175.510 0.025 0.000 1.016 182 N CA 1.708 54.787 53.050 0.050 0.000 0.863 182 N CB -0.999 37.504 38.487 0.026 0.000 0.983 182 N HN 0.459 nan 8.380 nan 0.000 0.429 183 C N 0.656 119.947 119.300 -0.015 0.000 2.435 183 C HA 0.089 4.548 4.460 -0.000 0.000 0.279 183 C C 2.794 177.733 174.990 -0.084 0.000 1.321 183 C CA 0.517 59.508 59.018 -0.045 0.000 1.752 183 C CB -1.167 26.533 27.740 -0.066 0.000 1.959 183 C HN 0.485 nan 8.230 nan 0.000 0.500 184 A N -1.155 121.587 122.820 -0.130 0.000 1.898 184 A HA -0.046 4.274 4.320 -0.000 0.000 0.214 184 A C 1.700 179.048 177.584 -0.393 0.000 1.183 184 A CA 1.419 53.279 52.037 -0.295 0.000 0.622 184 A CB -0.508 18.250 19.000 -0.402 0.000 0.824 184 A HN 0.631 nan 8.150 nan 0.000 0.444 185 Y N -0.884 119.336 120.300 -0.134 0.000 2.558 185 Y HA 0.100 4.650 4.550 -0.000 0.000 0.273 185 Y C 2.217 178.116 175.900 -0.001 0.000 1.100 185 Y CA 0.513 58.523 58.100 -0.149 0.000 1.276 185 Y CB -0.128 38.040 38.460 -0.486 0.000 1.196 185 Y HN 0.249 nan 8.280 nan 0.000 0.527 186 N N 0.644 119.443 118.700 0.165 0.000 2.080 186 N HA -0.144 4.596 4.740 -0.000 0.000 0.189 186 N C 2.026 177.606 175.510 0.118 0.000 1.036 186 N CA 1.684 54.831 53.050 0.161 0.000 0.846 186 N CB -0.606 37.946 38.487 0.108 0.000 1.015 186 N HN 0.318 nan 8.380 nan 0.000 0.423 187 A N 0.783 123.647 122.820 0.072 0.000 1.902 187 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 187 A C 2.266 179.879 177.584 0.049 0.000 1.181 187 A CA 1.042 53.107 52.037 0.047 0.000 0.623 187 A CB -0.878 18.139 19.000 0.029 0.000 0.818 187 A HN 0.227 nan 8.150 nan 0.000 0.443 188 L N -0.790 120.465 121.223 0.053 0.000 2.012 188 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 188 L C 2.949 179.870 176.870 0.086 0.000 1.073 188 L CA 1.651 56.523 54.840 0.054 0.000 0.748 188 L CB -0.464 41.616 42.059 0.036 0.000 0.891 188 L HN 0.497 nan 8.230 nan 0.000 0.431 189 S N -0.633 115.155 115.700 0.147 0.000 2.382 189 S HA -0.184 4.286 4.470 -0.000 0.000 0.228 189 S C 2.039 176.681 174.600 0.070 0.000 1.027 189 S CA 1.303 59.588 58.200 0.143 0.000 0.991 189 S CB -0.066 63.280 63.200 0.244 0.000 0.823 189 S HN 0.450 nan 8.310 nan 0.000 0.469 190 A N 1.051 123.910 122.820 0.064 0.000 1.897 190 A HA 0.130 4.449 4.320 -0.000 0.000 0.215 190 A C 2.064 179.658 177.584 0.016 0.000 1.181 190 A CA 1.181 53.236 52.037 0.031 0.000 0.620 190 A CB -0.684 18.334 19.000 0.030 0.000 0.821 190 A HN 0.591 nan 8.150 nan 0.000 0.443 191 I N 0.409 120.989 120.570 0.018 0.000 2.286 191 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 191 I C 2.575 178.696 176.117 0.006 0.000 1.115 191 I CA 1.884 63.188 61.300 0.006 0.000 1.392 191 I CB -0.264 37.738 38.000 0.003 0.000 1.065 191 I HN 0.530 nan 8.210 nan 0.000 0.418 192 T N -3.385 111.178 114.554 0.014 0.000 3.044 192 T HA 0.056 4.406 4.350 -0.000 0.000 0.250 192 T C 0.836 175.540 174.700 0.006 0.000 1.081 192 T CA -0.205 61.901 62.100 0.011 0.000 1.040 192 T CB 0.247 69.127 68.868 0.020 0.000 0.962 192 T HN 0.259 nan 8.240 nan 0.000 0.506 193 Q N 0.586 120.389 119.800 0.005 0.000 2.478 193 Q HA -0.100 4.240 4.340 -0.000 0.000 0.286 193 Q C -0.741 175.250 176.000 -0.014 0.000 1.299 193 Q CA 0.482 56.280 55.803 -0.008 0.000 0.826 193 Q CB -2.329 26.401 28.738 -0.014 0.000 1.199 193 Q HN 0.655 nan 8.270 nan 0.000 0.451 194 L N 0.501 121.723 121.223 -0.002 0.000 2.354 194 L HA 0.605 4.945 4.340 -0.000 0.000 0.269 194 L C -1.943 174.913 176.870 -0.024 0.000 1.005 194 L CA -2.088 52.748 54.840 -0.006 0.000 0.819 194 L CB 2.012 44.083 42.059 0.020 0.000 1.311 194 L HN -0.130 nan 8.230 nan 0.000 0.423 195 P HA 0.064 nan 4.420 nan 0.000 0.274 195 P C -0.058 177.237 177.300 -0.009 0.000 1.246 195 P CA -0.229 62.773 63.100 -0.164 0.000 0.795 195 P CB 0.541 32.139 31.700 -0.169 0.000 1.006 196 Y N 0.413 120.709 120.300 -0.006 0.000 2.207 196 Y HA -0.110 4.440 4.550 -0.000 0.000 0.287 196 Y C 2.775 178.713 175.900 0.062 0.000 1.156 196 Y CA 1.836 59.956 58.100 0.034 0.000 1.182 196 Y CB -2.125 36.255 38.460 -0.134 0.000 0.979 196 Y HN 0.459 nan 8.280 nan 0.000 0.521 197 G N -0.568 108.325 108.800 0.156 0.000 2.448 197 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.218 197 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.218 197 G C 1.933 176.879 174.900 0.077 0.000 1.135 197 G CA 0.309 45.469 45.100 0.099 0.000 0.784 197 G HN 0.170 nan 8.290 nan 0.000 0.543 198 R N -0.657 119.883 120.500 0.066 0.000 2.080 198 R HA 0.171 4.511 4.340 -0.000 0.000 0.222 198 R C 2.405 178.743 176.300 0.064 0.000 1.107 198 R CA 0.102 56.231 56.100 0.048 0.000 0.980 198 R CB -0.928 29.388 30.300 0.026 0.000 0.879 198 R HN 0.296 nan 8.270 nan 0.000 0.439 199 L N 1.153 122.435 121.223 0.099 0.000 1.990 199 L HA -0.166 4.173 4.340 -0.000 0.000 0.213 199 L C 2.431 179.353 176.870 0.086 0.000 1.072 199 L CA 1.705 56.609 54.840 0.106 0.000 0.755 199 L CB -1.009 41.161 42.059 0.185 0.000 0.889 199 L HN 0.057 nan 8.230 nan 0.000 0.432 200 V N -2.902 117.080 119.914 0.113 0.000 3.026 200 V HA -0.144 3.976 4.120 -0.000 0.000 0.265 200 V C 2.255 178.379 176.094 0.049 0.000 1.121 200 V CA 1.143 63.489 62.300 0.078 0.000 1.142 200 V CB -0.898 30.991 31.823 0.110 0.000 0.730 200 V HN 0.398 nan 8.190 nan 0.000 0.503 201 R N 1.498 122.026 120.500 0.047 0.000 2.276 201 R HA 0.260 4.600 4.340 -0.000 0.000 0.196 201 R C 1.348 177.662 176.300 0.023 0.000 0.961 201 R CA 0.621 56.740 56.100 0.031 0.000 1.024 201 R CB -0.250 30.068 30.300 0.029 0.000 0.940 201 R HN 0.610 nan 8.270 nan 0.000 0.480 202 G N 1.434 110.248 108.800 0.024 0.000 2.544 202 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.242 202 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.242 202 G C -0.472 174.433 174.900 0.010 0.000 1.247 202 G CA -0.417 44.693 45.100 0.016 0.000 0.840 202 G HN 0.167 nan 8.290 nan 0.000 0.578 203 E N 0.348 120.551 120.200 0.007 0.000 2.417 203 E HA 0.339 4.689 4.350 -0.000 0.000 0.261 203 E C 1.424 178.024 176.600 0.000 0.000 1.000 203 E CA 0.837 57.239 56.400 0.003 0.000 0.919 203 E CB -0.104 29.597 29.700 0.003 0.000 0.955 203 E HN 1.013 nan 8.360 nan 0.000 0.455 204 G N 2.825 111.624 108.800 -0.002 0.000 2.179 204 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.260 204 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.260 204 G C 0.855 175.747 174.900 -0.013 0.000 0.977 204 G CA 0.284 45.381 45.100 -0.006 0.000 0.641 204 G HN 0.495 nan 8.290 nan 0.000 0.533 205 V N 0.523 120.431 119.914 -0.011 0.000 2.427 205 V HA -0.119 4.001 4.120 -0.000 0.000 0.248 205 V C 2.553 178.625 176.094 -0.037 0.000 1.051 205 V CA 2.743 65.030 62.300 -0.021 0.000 1.048 205 V CB -0.416 31.403 31.823 -0.008 0.000 0.666 205 V HN 0.618 nan 8.190 nan 0.000 0.456 206 E N 0.442 120.627 120.200 -0.025 0.000 2.110 206 E HA -0.195 4.154 4.350 -0.000 0.000 0.193 206 E C 2.294 178.873 176.600 -0.035 0.000 0.988 206 E CA 1.336 57.717 56.400 -0.031 0.000 0.804 206 E CB -0.295 29.399 29.700 -0.011 0.000 0.745 206 E HN 0.614 nan 8.360 nan 0.000 0.458 207 A N 1.149 123.953 122.820 -0.026 0.000 1.968 207 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 207 A C 1.570 179.132 177.584 -0.035 0.000 1.169 207 A CA 0.376 52.399 52.037 -0.024 0.000 0.638 207 A CB -0.193 18.798 19.000 -0.015 0.000 0.812 207 A HN 0.024 nan 8.150 nan 0.000 0.446 211 D N 1.702 122.070 120.400 -0.053 0.000 2.104 211 D HA -0.037 4.603 4.640 -0.000 0.000 0.194 211 D C 1.159 177.413 176.300 -0.076 0.000 0.994 211 D CA 1.259 55.230 54.000 -0.049 0.000 0.830 211 D CB -0.279 40.499 40.800 -0.037 0.000 0.959 211 D HN 0.051 nan 8.370 nan 0.000 0.452 215 E N 0.262 120.427 120.200 -0.058 0.000 2.085 215 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 215 E C 1.729 178.318 176.600 -0.018 0.000 0.994 215 E CA 1.679 58.063 56.400 -0.027 0.000 0.801 215 E CB -0.170 29.509 29.700 -0.035 0.000 0.743 215 E HN 0.346 nan 8.360 nan 0.000 0.453 216 C N 0.366 119.608 119.300 -0.097 0.000 2.429 216 C HA -0.115 4.345 4.460 -0.000 0.000 0.277 216 C C 2.358 177.385 174.990 0.061 0.000 1.262 216 C CA 0.295 59.288 59.018 -0.042 0.000 1.733 216 C CB -1.002 26.636 27.740 -0.169 0.000 2.010 216 C HN 0.336 nan 8.230 nan 0.000 0.483 217 F N 1.928 121.906 119.950 0.046 0.000 2.186 217 F HA -0.019 4.508 4.527 -0.000 0.000 0.299 217 F C 2.511 178.297 175.800 -0.022 0.000 1.090 217 F CA 0.949 58.954 58.000 0.009 0.000 1.307 217 F CB -1.467 37.534 39.000 0.002 0.000 1.019 217 F HN 0.176 nan 8.300 nan 0.000 0.489 218 A N 0.043 122.959 122.820 0.161 0.000 1.877 218 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 218 A C 2.436 180.041 177.584 0.034 0.000 1.186 218 A CA 1.923 54.005 52.037 0.075 0.000 0.620 218 A CB -1.206 17.826 19.000 0.054 0.000 0.822 218 A HN 0.165 nan 8.150 nan 0.000 0.443 219 V N -0.127 119.817 119.914 0.049 0.000 2.343 219 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 219 V C 3.056 179.090 176.094 -0.099 0.000 1.051 219 V CA 1.901 64.223 62.300 0.036 0.000 1.036 219 V CB -1.218 30.686 31.823 0.135 0.000 0.654 219 V HN 0.614 nan 8.190 nan 0.000 0.451 220 A N -0.245 122.483 122.820 -0.153 0.000 1.933 220 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 220 A C 2.391 179.779 177.584 -0.326 0.000 1.175 220 A CA 1.813 53.565 52.037 -0.476 0.000 0.628 220 A CB -0.479 18.369 19.000 -0.254 0.000 0.814 220 A HN 0.499 nan 8.150 nan 0.000 0.444 221 R N -0.756 119.658 120.500 -0.143 0.000 2.066 221 R HA -0.056 4.284 4.340 -0.000 0.000 0.232 221 R C 2.462 178.693 176.300 -0.114 0.000 1.131 221 R CA 1.187 57.219 56.100 -0.114 0.000 0.955 221 R CB -0.435 29.831 30.300 -0.056 0.000 0.851 221 R HN 0.501 nan 8.270 nan 0.000 0.432 222 A N 1.109 123.874 122.820 -0.091 0.000 2.019 222 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 222 A C 1.513 179.043 177.584 -0.089 0.000 1.164 222 A CA 1.185 53.182 52.037 -0.068 0.000 0.644 222 A CB -0.077 18.902 19.000 -0.035 0.000 0.805 222 A HN 0.174 nan 8.150 nan 0.000 0.449 223 E N -0.920 119.186 120.200 -0.157 0.000 2.489 223 E HA 0.163 4.513 4.350 -0.000 0.000 0.193 223 E C 1.097 177.582 176.600 -0.192 0.000 1.057 223 E CA 0.555 56.851 56.400 -0.174 0.000 0.866 223 E CB -0.296 29.239 29.700 -0.276 0.000 0.916 223 E HN 0.733 nan 8.360 nan 0.000 0.500 224 G N 1.462 110.156 108.800 -0.176 0.000 2.198 224 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 224 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 224 G C 0.380 175.172 174.900 -0.179 0.000 1.025 224 G CA 0.446 45.461 45.100 -0.142 0.000 0.769 224 G HN 0.168 nan 8.290 nan 0.000 0.507 225 V N 0.021 119.760 119.914 -0.291 0.000 2.546 225 V HA 0.512 4.632 4.120 -0.000 0.000 0.284 225 V C 0.632 176.615 176.094 -0.184 0.000 1.050 225 V CA -0.329 61.784 62.300 -0.311 0.000 0.981 225 V CB 1.718 33.148 31.823 -0.655 0.000 0.990 225 V HN 0.397 nan 8.190 nan 0.000 0.474 226 K N 5.649 125.984 120.400 -0.107 0.000 2.292 226 K HA 0.511 4.830 4.320 -0.000 0.000 0.270 226 K C -0.928 175.654 176.600 -0.030 0.000 1.062 226 K CA -0.053 56.195 56.287 -0.065 0.000 0.916 226 K CB 0.238 32.713 32.500 -0.042 0.000 1.166 226 K HN 0.605 nan 8.250 nan 0.000 0.458 227 L N 5.627 126.831 121.223 -0.032 0.000 2.399 227 L HA 0.532 4.872 4.340 -0.000 0.000 0.265 227 L C -1.765 175.106 176.870 0.002 0.000 1.089 227 L CA -2.464 52.385 54.840 0.014 0.000 0.802 227 L CB 0.912 42.985 42.059 0.023 0.000 1.180 227 L HN 0.581 nan 8.230 nan 0.000 0.454 228 P HA 0.006 nan 4.420 nan 0.000 0.268 228 P C -0.215 177.073 177.300 -0.020 0.000 1.208 228 P CA -0.195 62.913 63.100 0.014 0.000 0.777 228 P CB 0.536 32.258 31.700 0.038 0.000 0.875 229 D N 0.369 120.753 120.400 -0.026 0.000 2.117 229 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 229 D C 0.185 176.453 176.300 -0.053 0.000 0.987 229 D CA 1.531 55.504 54.000 -0.046 0.000 0.829 229 D CB -0.111 40.669 40.800 -0.034 0.000 0.961 229 D HN 0.425 nan 8.370 nan 0.000 0.460 230 D N 0.407 120.792 120.400 -0.026 0.000 2.738 230 D HA 0.021 4.661 4.640 -0.000 0.000 0.246 230 D C 1.606 177.913 176.300 0.012 0.000 1.270 230 D CA -0.144 53.848 54.000 -0.014 0.000 0.833 230 D CB 0.926 41.725 40.800 -0.002 0.000 1.040 230 D HN -0.078 nan 8.370 nan 0.000 0.487 231 V N 0.935 120.855 119.914 0.010 0.000 2.392 231 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 231 V C 2.140 178.329 176.094 0.158 0.000 1.059 231 V CA 2.429 64.782 62.300 0.087 0.000 1.051 231 V CB -0.043 31.853 31.823 0.121 0.000 0.658 231 V HN 0.296 nan 8.190 nan 0.000 0.455 232 A N -0.271 122.638 122.820 0.149 0.000 1.873 232 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 232 A C 2.129 179.794 177.584 0.135 0.000 1.186 232 A CA 2.048 54.227 52.037 0.235 0.000 0.616 232 A CB -0.745 18.382 19.000 0.211 0.000 0.823 232 A HN 0.593 nan 8.150 nan 0.000 0.442 233 L N -0.199 121.073 121.223 0.082 0.000 2.046 233 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 233 L C 2.612 179.522 176.870 0.067 0.000 1.077 233 L CA 2.208 57.085 54.840 0.061 0.000 0.747 233 L CB -0.737 41.343 42.059 0.036 0.000 0.896 233 L HN 0.331 nan 8.230 nan 0.000 0.432 234 A N -0.306 122.555 122.820 0.069 0.000 1.933 234 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 234 A C 2.272 179.910 177.584 0.089 0.000 1.175 234 A CA 2.046 54.121 52.037 0.065 0.000 0.628 234 A CB -0.859 18.176 19.000 0.058 0.000 0.814 234 A HN 0.524 nan 8.150 nan 0.000 0.444 235 I N -0.900 119.744 120.570 0.123 0.000 2.252 235 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 235 I C 2.733 178.976 176.117 0.211 0.000 1.102 235 I CA 1.270 62.672 61.300 0.169 0.000 1.385 235 I CB -0.303 37.787 38.000 0.151 0.000 1.064 235 I HN 0.287 nan 8.210 nan 0.000 0.414 236 R N 0.235 120.817 120.500 0.138 0.000 2.115 236 R HA -0.069 4.271 4.340 -0.000 0.000 0.230 236 R C 2.282 178.664 176.300 0.136 0.000 1.111 236 R CA 0.762 56.940 56.100 0.131 0.000 0.976 236 R CB -0.232 30.113 30.300 0.075 0.000 0.870 236 R HN 0.283 nan 8.270 nan 0.000 0.445 237 R N 0.614 121.170 120.500 0.093 0.000 2.189 237 R HA -0.011 4.329 4.340 -0.000 0.000 0.223 237 R C 2.047 178.369 176.300 0.037 0.000 1.092 237 R CA 0.607 56.743 56.100 0.059 0.000 0.989 237 R CB -0.252 30.071 30.300 0.039 0.000 0.876 237 R HN 0.209 nan 8.270 nan 0.000 0.457 238 I N 0.941 121.522 120.570 0.018 0.000 2.264 238 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 238 I C 2.308 178.355 176.117 -0.116 0.000 1.111 238 I CA 1.226 62.460 61.300 -0.111 0.000 1.382 238 I CB -1.228 36.587 38.000 -0.308 0.000 1.060 238 I HN 0.043 nan 8.210 nan 0.000 0.418 239 A N 1.014 123.821 122.820 -0.023 0.000 2.019 239 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 239 A C 2.137 179.763 177.584 0.070 0.000 1.164 239 A CA 1.760 53.845 52.037 0.079 0.000 0.644 239 A CB -0.550 18.574 19.000 0.206 0.000 0.805 239 A HN 0.696 nan 8.150 nan 0.000 0.449 240 E N -0.232 119.996 120.200 0.047 0.000 2.340 240 E HA 0.023 4.373 4.350 -0.000 0.000 0.194 240 E C 1.000 177.610 176.600 0.016 0.000 0.996 240 E CA 0.648 57.068 56.400 0.033 0.000 0.869 240 E CB -0.458 29.261 29.700 0.031 0.000 0.835 240 E HN 0.539 nan 8.360 nan 0.000 0.493 244 R N 0.130 120.573 120.500 -0.096 0.000 2.427 244 R HA 0.268 4.608 4.340 -0.000 0.000 0.262 244 R C 0.415 176.584 176.300 -0.218 0.000 0.943 244 R CA -0.162 55.861 56.100 -0.129 0.000 1.081 244 R CB 0.644 30.887 30.300 -0.096 0.000 1.166 244 R HN 0.200 nan 8.270 nan 0.000 0.534 245 Q N 0.898 120.505 119.800 -0.322 0.000 2.267 245 Q HA 0.212 4.552 4.340 -0.000 0.000 0.255 245 Q C -0.791 174.697 176.000 -0.854 0.000 0.923 245 Q CA 0.200 55.707 55.803 -0.493 0.000 0.925 245 Q CB 1.419 29.888 28.738 -0.449 0.000 1.195 245 Q HN -0.092 nan 8.270 nan 0.000 0.417 246 S N 1.442 116.800 115.700 -0.570 0.000 2.638 246 S HA 0.599 5.069 4.470 -0.000 0.000 0.298 246 S C -0.805 173.594 174.600 -0.335 0.000 1.111 246 S CA -0.610 57.312 58.200 -0.464 0.000 1.027 246 S CB 1.211 64.279 63.200 -0.220 0.000 1.064 246 S HN 0.800 nan 8.310 nan 0.000 0.525 247 S N 0.995 116.637 115.700 -0.097 0.000 2.632 247 S HA 0.199 4.669 4.470 -0.000 0.000 0.267 247 S C 1.464 176.078 174.600 0.024 0.000 1.276 247 S CA -0.068 58.183 58.200 0.084 0.000 0.998 247 S CB 0.915 64.252 63.200 0.229 0.000 0.953 247 S HN 0.770 nan 8.310 nan 0.000 0.547 248 S N 1.395 117.120 115.700 0.041 0.000 2.383 248 S HA -0.166 4.304 4.470 -0.000 0.000 0.229 248 S C 1.713 176.326 174.600 0.021 0.000 1.030 248 S CA 1.627 59.838 58.200 0.018 0.000 1.002 248 S CB -1.769 61.446 63.200 0.024 0.000 0.829 248 S HN 0.832 nan 8.310 nan 0.000 0.467 249 T N 2.810 117.389 114.554 0.040 0.000 2.746 249 T HA 0.046 4.396 4.350 -0.000 0.000 0.267 249 T C 2.220 176.933 174.700 0.022 0.000 1.039 249 T CA 1.373 63.494 62.100 0.035 0.000 1.142 249 T CB -0.847 68.050 68.868 0.050 0.000 0.866 249 T HN 0.645 nan 8.240 nan 0.000 0.444 250 A N 1.512 124.346 122.820 0.023 0.000 1.902 250 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 250 A C 2.302 179.879 177.584 -0.012 0.000 1.181 250 A CA 1.582 53.621 52.037 0.004 0.000 0.623 250 A CB -0.636 18.360 19.000 -0.007 0.000 0.818 250 A HN 0.572 nan 8.150 nan 0.000 0.443 251 Q N -0.476 119.315 119.800 -0.016 0.000 2.123 251 Q HA -0.134 4.206 4.340 -0.000 0.000 0.199 251 Q C 1.439 177.431 176.000 -0.012 0.000 0.966 251 Q CA 1.281 57.072 55.803 -0.021 0.000 0.845 251 Q CB -0.160 28.561 28.738 -0.028 0.000 0.907 251 Q HN 0.584 nan 8.270 nan 0.000 0.439 252 D N 0.822 121.219 120.400 -0.005 0.000 2.097 252 D HA -0.137 4.503 4.640 -0.000 0.000 0.195 252 D C 1.904 178.198 176.300 -0.009 0.000 0.989 252 D CA 1.015 55.013 54.000 -0.003 0.000 0.827 252 D CB -0.150 40.652 40.800 0.004 0.000 0.966 252 D HN 0.204 nan 8.370 nan 0.000 0.456 253 L N 0.543 121.760 121.223 -0.010 0.000 2.093 253 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 253 L C 2.492 179.351 176.870 -0.018 0.000 1.085 253 L CA 0.957 55.788 54.840 -0.016 0.000 0.755 253 L CB -0.564 41.486 42.059 -0.015 0.000 0.904 253 L HN -0.017 nan 8.230 nan 0.000 0.435 254 A N 0.360 123.170 122.820 -0.017 0.000 1.972 254 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 254 A C 2.257 179.830 177.584 -0.017 0.000 1.169 254 A CA 1.345 53.371 52.037 -0.018 0.000 0.635 254 A CB -0.357 18.630 19.000 -0.021 0.000 0.810 254 A HN 0.375 nan 8.150 nan 0.000 0.446 255 R N -1.575 118.916 120.500 -0.015 0.000 2.334 255 R HA 0.251 4.591 4.340 -0.000 0.000 0.216 255 R C 1.056 177.346 176.300 -0.016 0.000 0.905 255 R CA 0.457 56.549 56.100 -0.014 0.000 1.064 255 R CB 0.078 30.373 30.300 -0.009 0.000 1.046 255 R HN 0.629 nan 8.270 nan 0.000 0.508 256 G N 1.489 110.277 108.800 -0.021 0.000 2.176 256 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.252 256 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.252 256 G C -0.175 174.709 174.900 -0.026 0.000 1.024 256 G CA 0.335 45.418 45.100 -0.027 0.000 0.755 256 G HN 0.168 nan 8.290 nan 0.000 0.507 257 K N -0.931 119.458 120.400 -0.018 0.000 2.123 257 K HA 0.755 5.075 4.320 -0.000 0.000 0.248 257 K C 0.527 177.120 176.600 -0.012 0.000 0.969 257 K CA -0.434 55.846 56.287 -0.012 0.000 0.882 257 K CB 1.758 34.256 32.500 -0.003 0.000 1.080 257 K HN 0.685 nan 8.250 nan 0.000 0.441 258 R N 1.130 121.626 120.500 -0.006 0.000 2.347 258 R HA 0.215 4.555 4.340 -0.000 0.000 0.304 258 R C 0.629 176.938 176.300 0.014 0.000 1.072 258 R CA 0.360 56.461 56.100 0.000 0.000 0.980 258 R CB -0.431 29.874 30.300 0.009 0.000 0.986 258 R HN 0.967 nan 8.270 nan 0.000 0.448 259 S N 2.073 117.783 115.700 0.017 0.000 2.661 259 S HA 0.231 4.701 4.470 -0.000 0.000 0.265 259 S C 0.589 175.224 174.600 0.058 0.000 1.225 259 S CA -0.479 57.739 58.200 0.030 0.000 0.986 259 S CB 0.951 64.166 63.200 0.025 0.000 1.008 259 S HN 0.826 nan 8.310 nan 0.000 0.565 260 E N -0.285 119.958 120.200 0.072 0.000 2.394 260 E HA 0.166 4.516 4.350 -0.000 0.000 0.191 260 E C 0.842 177.515 176.600 0.122 0.000 1.044 260 E CA -0.210 56.265 56.400 0.124 0.000 0.939 260 E CB -0.135 29.621 29.700 0.094 0.000 1.089 260 E HN 0.586 nan 8.360 nan 0.000 0.456 261 I N 1.611 122.234 120.570 0.087 0.000 2.423 261 I HA -0.255 3.915 4.170 -0.000 0.000 0.254 261 I C 1.296 177.478 176.117 0.109 0.000 1.151 261 I CA 1.460 62.820 61.300 0.100 0.000 1.421 261 I CB 0.079 38.136 38.000 0.095 0.000 1.079 261 I HN 0.023 nan 8.210 nan 0.000 0.431 262 D N -0.621 119.795 120.400 0.027 0.000 2.310 262 D HA -0.132 4.508 4.640 -0.000 0.000 0.212 262 D C 1.507 177.529 176.300 -0.463 0.000 0.965 262 D CA 1.105 54.992 54.000 -0.188 0.000 0.879 262 D CB -0.231 40.416 40.800 -0.254 0.000 0.921 262 D HN 0.522 nan 8.370 nan 0.000 0.510 263 H N -0.963 118.091 119.070 -0.027 0.000 2.594 263 H HA 0.267 4.823 4.556 -0.000 0.000 0.279 263 H C 1.449 176.720 175.328 -0.095 0.000 1.042 263 H CA -0.001 56.005 56.048 -0.069 0.000 1.177 263 H CB 1.280 31.010 29.762 -0.054 0.000 1.524 263 H HN 0.128 nan 8.280 nan 0.000 0.537 264 L N -0.375 120.840 121.223 -0.013 0.000 2.956 264 L HA 0.137 4.477 4.340 -0.000 0.000 0.188 264 L C 1.599 178.428 176.870 -0.068 0.000 1.348 264 L CA -0.064 54.755 54.840 -0.035 0.000 2.334 264 L CB -0.308 41.756 42.059 0.008 0.000 2.247 264 L HN -0.065 nan 8.230 nan 0.000 1.007 265 N N 0.723 119.405 118.700 -0.031 0.000 2.223 265 N HA -0.128 4.612 4.740 -0.000 0.000 0.185 265 N C 1.637 177.064 175.510 -0.138 0.000 1.016 265 N CA 1.264 54.288 53.050 -0.042 0.000 0.863 265 N CB -0.391 38.111 38.487 0.025 0.000 0.983 265 N HN 0.515 nan 8.380 nan 0.000 0.429 266 G N 1.262 109.909 108.800 -0.255 0.000 2.450 266 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.220 266 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.220 266 G C 1.298 175.989 174.900 -0.348 0.000 1.130 266 G CA 0.275 45.014 45.100 -0.602 0.000 0.760 266 G HN 0.212 nan 8.290 nan 0.000 0.557 267 L N 0.689 121.776 121.223 -0.228 0.000 2.056 267 L HA -0.003 4.337 4.340 -0.000 0.000 0.207 267 L C 2.615 179.424 176.870 -0.101 0.000 1.078 267 L CA 1.469 56.214 54.840 -0.159 0.000 0.749 267 L CB -0.644 41.316 42.059 -0.166 0.000 0.901 267 L HN 0.097 nan 8.230 nan 0.000 0.433 268 I N -0.250 120.266 120.570 -0.091 0.000 2.226 268 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 268 I C 2.746 178.846 176.117 -0.029 0.000 1.100 268 I CA 0.925 62.215 61.300 -0.017 0.000 1.374 268 I CB -1.251 36.741 38.000 -0.013 0.000 1.057 268 I HN 0.095 nan 8.210 nan 0.000 0.413 269 V N 1.129 120.990 119.914 -0.088 0.000 2.261 269 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 269 V C 2.778 178.833 176.094 -0.065 0.000 1.047 269 V CA 2.110 64.360 62.300 -0.083 0.000 1.015 269 V CB -0.846 30.891 31.823 -0.144 0.000 0.642 269 V HN 0.391 nan 8.190 nan 0.000 0.446 270 R N -0.061 120.382 120.500 -0.095 0.000 2.083 270 R HA -0.221 4.119 4.340 -0.000 0.000 0.237 270 R C 2.446 178.737 176.300 -0.016 0.000 1.137 270 R CA 1.920 57.982 56.100 -0.063 0.000 0.951 270 R CB -0.222 30.024 30.300 -0.091 0.000 0.851 270 R HN 0.275 nan 8.270 nan 0.000 0.434 271 R N -0.151 120.352 120.500 0.006 0.000 2.062 271 R HA 0.057 4.397 4.340 -0.000 0.000 0.229 271 R C 2.185 178.512 176.300 0.045 0.000 1.128 271 R CA 1.758 57.888 56.100 0.051 0.000 0.960 271 R CB -1.038 29.334 30.300 0.120 0.000 0.855 271 R HN 0.445 nan 8.270 nan 0.000 0.432 272 G N 0.377 109.199 108.800 0.036 0.000 2.446 272 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.217 272 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.217 272 G C 1.012 175.921 174.900 0.015 0.000 1.168 272 G CA 1.083 46.199 45.100 0.027 0.000 0.771 272 G HN 0.291 nan 8.290 nan 0.000 0.551 273 D N 1.077 121.480 120.400 0.005 0.000 2.104 273 D HA -0.092 4.548 4.640 -0.000 0.000 0.194 273 D C 2.808 179.112 176.300 0.007 0.000 0.994 273 D CA 1.387 55.389 54.000 0.003 0.000 0.830 273 D CB -0.519 40.279 40.800 -0.004 0.000 0.959 273 D HN 0.310 nan 8.370 nan 0.000 0.452 274 A N 0.037 122.863 122.820 0.010 0.000 2.070 274 A HA -0.061 4.259 4.320 -0.000 0.000 0.220 274 A C 2.095 179.687 177.584 0.014 0.000 1.159 274 A CA 0.792 52.837 52.037 0.012 0.000 0.656 274 A CB -0.364 18.646 19.000 0.017 0.000 0.800 274 A HN 0.257 nan 8.150 nan 0.000 0.453 275 L N -1.660 119.573 121.223 0.016 0.000 2.693 275 L HA 0.286 4.626 4.340 -0.000 0.000 0.235 275 L C 1.431 178.307 176.870 0.010 0.000 1.127 275 L CA 0.362 55.211 54.840 0.014 0.000 0.914 275 L CB 0.093 42.163 42.059 0.018 0.000 1.193 275 L HN 0.490 nan 8.230 nan 0.000 0.502 276 G N 1.507 110.312 108.800 0.009 0.000 2.198 276 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 276 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 276 G C 0.041 174.946 174.900 0.007 0.000 1.025 276 G CA 0.074 45.178 45.100 0.007 0.000 0.769 276 G HN 0.329 nan 8.290 nan 0.000 0.507 277 I N 1.141 121.717 120.570 0.010 0.000 2.339 277 I HA 0.323 4.493 4.170 -0.000 0.000 0.290 277 I C -2.024 174.099 176.117 0.010 0.000 0.994 277 I CA -2.603 58.704 61.300 0.011 0.000 1.191 277 I CB 1.914 39.924 38.000 0.017 0.000 1.343 277 I HN -0.155 nan 8.210 nan 0.000 0.458 278 P HA 0.021 nan 4.420 nan 0.000 0.268 278 P C -0.056 177.246 177.300 0.003 0.000 1.204 278 P CA -0.049 63.053 63.100 0.005 0.000 0.768 278 P CB 0.569 32.272 31.700 0.004 0.000 0.842 279 V N 0.873 120.787 119.914 0.001 0.000 2.711 279 V HA 0.248 4.368 4.120 -0.000 0.000 0.335 279 V C -1.923 174.169 176.094 -0.004 0.000 1.235 279 V CA -1.171 61.127 62.300 -0.004 0.000 1.250 279 V CB 0.735 32.556 31.823 -0.005 0.000 1.469 279 V HN 0.349 nan 8.190 nan 0.000 0.646 280 P HA -0.105 nan 4.420 nan 0.000 0.216 280 P C 1.788 179.086 177.300 -0.003 0.000 1.153 280 P CA 2.481 65.581 63.100 -0.001 0.000 0.848 280 P CB 0.354 32.054 31.700 -0.002 0.000 0.787 281 A N 0.603 123.416 122.820 -0.012 0.000 1.858 281 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 281 A C 2.309 179.886 177.584 -0.012 0.000 1.190 281 A CA 1.714 53.741 52.037 -0.018 0.000 0.617 281 A CB -1.553 17.427 19.000 -0.033 0.000 0.827 281 A HN 0.114 nan 8.150 nan 0.000 0.443 282 N N -0.570 118.120 118.700 -0.015 0.000 2.104 282 N HA -0.188 4.552 4.740 -0.000 0.000 0.190 282 N C 1.951 177.478 175.510 0.029 0.000 1.024 282 N CA 1.464 54.511 53.050 -0.006 0.000 0.853 282 N CB -0.368 38.105 38.487 -0.023 0.000 1.008 282 N HN 0.563 nan 8.380 nan 0.000 0.424 283 R N 1.082 121.598 120.500 0.027 0.000 2.081 283 R HA -0.060 4.280 4.340 -0.000 0.000 0.235 283 R C 2.054 178.394 176.300 0.067 0.000 1.131 283 R CA 0.933 57.068 56.100 0.058 0.000 0.960 283 R CB -0.077 30.244 30.300 0.036 0.000 0.856 283 R HN -0.016 nan 8.270 nan 0.000 0.436 284 V N 1.478 121.411 119.914 0.031 0.000 2.295 284 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 284 V C 2.418 178.521 176.094 0.014 0.000 1.049 284 V CA 1.667 63.977 62.300 0.016 0.000 1.024 284 V CB -0.423 31.402 31.823 0.003 0.000 0.648 284 V HN 0.335 nan 8.190 nan 0.000 0.447 285 L N -0.472 120.764 121.223 0.021 0.000 2.042 285 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 285 L C 2.653 179.542 176.870 0.032 0.000 1.076 285 L CA 2.138 56.989 54.840 0.019 0.000 0.749 285 L CB -0.910 41.157 42.059 0.014 0.000 0.893 285 L HN 0.510 nan 8.230 nan 0.000 0.432 286 H N 0.264 119.320 119.070 -0.023 0.000 2.353 286 H HA -0.149 4.407 4.556 -0.000 0.000 0.300 286 H C 2.106 177.422 175.328 -0.020 0.000 1.090 286 H CA 1.518 57.551 56.048 -0.025 0.000 1.327 286 H CB 0.374 30.116 29.762 -0.032 0.000 1.383 286 H HN 0.331 nan 8.280 nan 0.000 0.508 287 A N 1.231 123.960 122.820 -0.151 0.000 1.930 287 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 287 A C 2.791 180.287 177.584 -0.146 0.000 1.175 287 A CA 1.033 52.966 52.037 -0.174 0.000 0.627 287 A CB -0.736 18.238 19.000 -0.043 0.000 0.815 287 A HN 0.415 nan 8.150 nan 0.000 0.443 288 L N -0.659 120.509 121.223 -0.091 0.000 2.027 288 L HA -0.137 4.203 4.340 -0.000 0.000 0.206 288 L C 2.556 179.380 176.870 -0.076 0.000 1.074 288 L CA 1.031 55.832 54.840 -0.064 0.000 0.745 288 L CB -0.507 41.531 42.059 -0.035 0.000 0.898 288 L HN 0.240 nan 8.230 nan 0.000 0.433 289 V N -0.337 119.526 119.914 -0.085 0.000 2.332 289 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 289 V C 2.713 178.743 176.094 -0.107 0.000 1.055 289 V CA 1.586 63.841 62.300 -0.076 0.000 1.038 289 V CB -0.698 31.093 31.823 -0.053 0.000 0.651 289 V HN 0.413 nan 8.190 nan 0.000 0.450 290 R N -0.407 119.982 120.500 -0.186 0.000 2.096 290 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 290 R C 2.235 178.473 176.300 -0.103 0.000 1.127 290 R CA 1.296 57.291 56.100 -0.174 0.000 0.968 290 R CB -0.839 29.287 30.300 -0.291 0.000 0.861 290 R HN 0.451 nan 8.270 nan 0.000 0.440 291 L N 0.217 121.386 121.223 -0.091 0.000 2.046 291 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 291 L C 2.420 179.263 176.870 -0.046 0.000 1.077 291 L CA 1.171 55.979 54.840 -0.053 0.000 0.747 291 L CB -0.352 41.681 42.059 -0.043 0.000 0.896 291 L HN 0.106 nan 8.230 nan 0.000 0.432 292 I N -0.466 120.074 120.570 -0.050 0.000 2.179 292 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 292 I C 2.431 178.514 176.117 -0.057 0.000 1.088 292 I CA 1.335 62.608 61.300 -0.045 0.000 1.357 292 I CB -0.318 37.660 38.000 -0.038 0.000 1.051 292 I HN 0.288 nan 8.210 nan 0.000 0.409 293 E N 0.839 121.000 120.200 -0.064 0.000 2.058 293 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 293 E C 1.760 178.288 176.600 -0.119 0.000 0.997 293 E CA 1.596 57.949 56.400 -0.078 0.000 0.801 293 E CB -0.098 29.562 29.700 -0.066 0.000 0.746 293 E HN 0.452 nan 8.360 nan 0.000 0.450 294 D N 0.307 120.644 120.400 -0.105 0.000 2.178 294 D HA -0.156 4.484 4.640 -0.000 0.000 0.201 294 D C 1.743 177.948 176.300 -0.158 0.000 0.980 294 D CA 0.947 54.866 54.000 -0.135 0.000 0.842 294 D CB -0.113 40.698 40.800 0.019 0.000 0.948 294 D HN 0.089 nan 8.370 nan 0.000 0.472 295 K N 0.568 120.920 120.400 -0.080 0.000 2.001 295 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 295 K C 2.017 178.567 176.600 -0.083 0.000 1.048 295 K CA 0.921 57.178 56.287 -0.050 0.000 0.932 295 K CB 0.060 32.542 32.500 -0.029 0.000 0.715 295 K HN 0.063 nan 8.250 nan 0.000 0.437 296 Q N 0.070 119.813 119.800 -0.095 0.000 2.297 296 Q HA -0.218 4.122 4.340 -0.000 0.000 0.208 296 Q C 2.042 177.967 176.000 -0.125 0.000 0.981 296 Q CA 1.455 57.205 55.803 -0.088 0.000 0.876 296 Q CB 0.080 28.775 28.738 -0.072 0.000 0.921 296 Q HN 0.429 nan 8.270 nan 0.000 0.446 297 Q N 0.230 119.886 119.800 -0.240 0.000 2.084 297 Q HA -0.085 4.255 4.340 -0.000 0.000 0.194 297 Q C -0.220 175.626 176.000 -0.257 0.000 0.969 297 Q CA 0.795 56.404 55.803 -0.323 0.000 0.829 297 Q CB 0.520 28.922 28.738 -0.560 0.000 0.904 297 Q HN 0.550 nan 8.270 nan 0.000 0.464 298 H N -1.008 118.059 119.070 -0.006 0.000 2.541 298 H HA 0.651 5.207 4.556 -0.000 0.000 0.246 298 H C -0.403 174.921 175.328 -0.006 0.000 1.341 298 H CA -0.454 55.591 56.048 -0.005 0.000 1.469 298 H CB 0.781 30.541 29.762 -0.004 0.000 1.472 298 H HN 0.272 nan 8.280 nan 0.000 0.503 299 G N 0.000 108.846 108.800 0.077 0.000 5.446 299 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 299 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 299 G CA 0.000 45.130 45.100 0.049 0.000 0.502 299 G HN 0.000 nan 8.290 nan 0.000 0.925