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 1tah_1_C DATA FIRST_RESID 2 DATA SEQUENCE DTYAATRYPV ILVHGLAGTD KFANVVDYWY GIQSDLQSHG AKVYVANLSG DATA SEQUENCE FQSDDGPNGR GEQLLAYVKQ VLAATGATKV NLIGHSQGGL TSRYVAAVAP DATA SEQUENCE QLVASVTTIG TPHRGSEFAD FVQDVLKTDP TGLSSTVIAA FVNVFGTLVS DATA SEQUENCE SSHNTDQDAL AALRTLTTAQ TATYNRNFPS AGLGAPGScQ TGAATETVGG DATA SEQUENCE SQHLLYSWGG TAIQPTSTVL GVTGATDTST GTLDVANVTD PSTLALLATG DATA SEQUENCE AVMINRASGQ NDGLVSRcSS LFGQVISTSY HWNHLDEINQ LLGVRGANAE DATA SEQUENCE DPVAVIRTHV NRLKLQGV 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.338 176.300 0.063 0.000 2.045 2 D CA 0.000 54.008 54.000 0.014 0.000 0.868 2 D CB 0.000 40.823 40.800 0.038 0.000 0.688 3 T N -3.708 110.906 114.554 0.100 0.000 3.084 3 T HA 0.108 4.458 4.350 -0.000 0.000 0.270 3 T C 1.315 176.085 174.700 0.117 0.000 1.008 3 T CA -0.049 62.102 62.100 0.085 0.000 0.900 3 T CB -0.596 68.298 68.868 0.044 0.000 1.084 3 T HN 0.366 nan 8.240 nan 0.000 0.538 4 Y N 3.073 123.421 120.300 0.080 0.000 2.132 4 Y HA -0.105 4.445 4.550 -0.000 0.000 0.280 4 Y C 2.062 177.983 175.900 0.034 0.000 1.193 4 Y CA 1.644 59.786 58.100 0.070 0.000 1.157 4 Y CB -0.447 38.093 38.460 0.133 0.000 0.966 4 Y HN 0.393 nan 8.280 nan 0.000 0.511 5 A N -0.724 122.110 122.820 0.023 0.000 2.610 5 A HA 0.675 4.995 4.320 -0.000 0.000 0.286 5 A C 0.552 178.122 177.584 -0.025 0.000 1.306 5 A CA 0.142 52.141 52.037 -0.063 0.000 0.942 5 A CB -0.920 18.137 19.000 0.095 0.000 1.112 5 A HN 0.403 nan 8.150 nan 0.000 0.527 6 A N 1.525 124.327 122.820 -0.030 0.000 2.774 6 A HA 0.525 4.845 4.320 -0.000 0.000 0.326 6 A C 0.909 178.463 177.584 -0.050 0.000 1.478 6 A CA 0.144 52.170 52.037 -0.019 0.000 1.099 6 A CB -1.034 17.964 19.000 -0.004 0.000 1.148 6 A HN 0.605 nan 8.150 nan 0.000 0.519 7 T N -0.989 113.537 114.554 -0.046 0.000 2.748 7 T HA 0.186 4.536 4.350 -0.000 0.000 0.304 7 T C 1.202 175.848 174.700 -0.089 0.000 1.041 7 T CA -0.041 62.024 62.100 -0.057 0.000 1.033 7 T CB 0.860 69.721 68.868 -0.012 0.000 0.995 7 T HN 0.626 nan 8.240 nan 0.000 0.536 8 R N -0.496 119.892 120.500 -0.187 0.000 2.100 8 R HA 0.058 4.398 4.340 -0.000 0.000 0.220 8 R C -0.306 175.780 176.300 -0.356 0.000 1.091 8 R CA 0.586 56.463 56.100 -0.371 0.000 0.986 8 R CB 0.018 29.922 30.300 -0.660 0.000 0.888 8 R HN 0.692 nan 8.270 nan 0.000 0.444 9 Y N 0.564 120.875 120.300 0.019 0.000 2.409 9 Y HA 0.440 4.990 4.550 -0.000 0.000 0.339 9 Y C -2.131 173.788 175.900 0.031 0.000 1.033 9 Y CA -3.694 54.419 58.100 0.020 0.000 1.094 9 Y CB 0.984 39.457 38.460 0.022 0.000 1.210 9 Y HN 0.011 nan 8.280 nan 0.000 0.456 10 P HA -0.010 nan 4.420 nan 0.000 0.266 10 P C -0.813 176.580 177.300 0.155 0.000 1.193 10 P CA 0.075 63.282 63.100 0.180 0.000 0.770 10 P CB 0.536 32.330 31.700 0.156 0.000 0.836 11 V N 4.701 124.705 119.914 0.149 0.000 2.472 11 V HA 0.367 4.486 4.120 -0.000 0.000 0.290 11 V C 0.412 176.572 176.094 0.111 0.000 1.037 11 V CA -0.266 62.090 62.300 0.095 0.000 0.908 11 V CB 1.062 32.912 31.823 0.046 0.000 0.985 11 V HN 0.370 nan 8.190 nan 0.000 0.454 12 I N 5.354 125.966 120.570 0.069 0.000 2.436 12 I HA 0.407 4.577 4.170 -0.000 0.000 0.289 12 I C -0.708 175.377 176.117 -0.054 0.000 1.010 12 I CA -0.485 60.870 61.300 0.092 0.000 1.098 12 I CB 1.881 39.971 38.000 0.150 0.000 1.266 12 I HN 0.340 nan 8.210 nan 0.000 0.434 13 L N 7.013 128.121 121.223 -0.191 0.000 2.255 13 L HA 0.406 4.746 4.340 -0.000 0.000 0.289 13 L C -0.466 176.316 176.870 -0.147 0.000 1.046 13 L CA -0.719 53.799 54.840 -0.536 0.000 0.816 13 L CB 1.206 42.561 42.059 -1.174 0.000 1.197 13 L HN 0.303 nan 8.230 nan 0.000 0.427 14 V N 3.573 123.550 119.914 0.105 0.000 2.294 14 V HA 0.145 4.264 4.120 -0.000 0.000 0.272 14 V C 0.291 176.672 176.094 0.478 0.000 1.027 14 V CA -0.855 61.596 62.300 0.252 0.000 0.823 14 V CB 0.341 32.251 31.823 0.144 0.000 1.030 14 V HN 0.671 nan 8.190 nan 0.000 0.457 15 H N 2.981 122.167 119.070 0.193 0.000 2.771 15 H HA 0.342 4.898 4.556 -0.000 0.000 0.364 15 H C 0.887 176.086 175.328 -0.216 0.000 1.133 15 H CA 0.018 55.896 56.048 -0.283 0.000 1.423 15 H CB 1.385 30.573 29.762 -0.956 0.000 1.425 15 H HN 0.495 nan 8.280 nan 0.000 0.606 16 G N 2.186 110.829 108.800 -0.263 0.000 2.808 16 G HA2 0.098 4.058 3.960 -0.000 0.000 0.210 16 G HA3 0.098 4.058 3.960 -0.000 0.000 0.210 16 G C 0.514 175.310 174.900 -0.173 0.000 1.177 16 G CA -0.408 44.599 45.100 -0.155 0.000 0.853 16 G HN 0.508 nan 8.290 nan 0.000 0.625 17 L N 2.248 123.533 121.223 0.105 0.000 2.433 17 L HA 0.559 4.899 4.340 -0.000 0.000 0.284 17 L C 0.194 177.099 176.870 0.060 0.000 1.120 17 L CA -0.441 54.561 54.840 0.270 0.000 0.879 17 L CB 0.685 43.003 42.059 0.432 0.000 1.232 17 L HN 0.246 nan 8.230 nan 0.000 0.454 18 A N 2.706 125.555 122.820 0.048 0.000 2.435 18 A HA 0.869 5.189 4.320 -0.000 0.000 0.304 18 A C -0.003 177.722 177.584 0.234 0.000 1.064 18 A CA -0.182 51.857 52.037 0.002 0.000 0.727 18 A CB 1.554 20.374 19.000 -0.300 0.000 1.284 18 A HN 0.611 nan 8.150 nan 0.000 0.415 19 G N -0.785 108.138 108.800 0.205 0.000 2.795 19 G HA2 0.474 4.433 3.960 -0.000 0.000 0.267 19 G HA3 0.474 4.433 3.960 -0.000 0.000 0.267 19 G C 0.867 175.815 174.900 0.081 0.000 1.362 19 G CA 0.485 45.724 45.100 0.233 0.000 1.048 19 G HN 1.138 nan 8.290 nan 0.000 0.547 20 T N -2.290 112.310 114.554 0.077 0.000 3.043 20 T HA 0.013 4.362 4.350 -0.000 0.000 0.263 20 T C 0.708 175.313 174.700 -0.158 0.000 1.094 20 T CA 0.837 62.938 62.100 0.000 0.000 1.127 20 T CB -0.001 68.944 68.868 0.128 0.000 0.905 20 T HN 0.367 nan 8.240 nan 0.000 0.490 21 D N 1.698 121.983 120.400 -0.191 0.000 2.344 21 D HA 0.167 4.807 4.640 -0.000 0.000 0.253 21 D C 0.772 176.885 176.300 -0.312 0.000 1.255 21 D CA -0.173 53.563 54.000 -0.440 0.000 0.894 21 D CB 0.838 41.510 40.800 -0.213 0.000 1.067 21 D HN 0.196 nan 8.370 nan 0.000 0.492 22 K N 2.664 122.754 120.400 -0.517 0.000 2.574 22 K HA -0.030 4.290 4.320 -0.000 0.000 0.193 22 K C 0.138 176.172 176.600 -0.945 0.000 1.035 22 K CA 0.565 56.429 56.287 -0.705 0.000 0.982 22 K CB 0.084 32.084 32.500 -0.834 0.000 0.795 22 K HN 0.484 nan 8.250 nan 0.000 0.491 23 F N -0.283 119.617 119.950 -0.083 0.000 2.791 23 F HA 0.317 4.844 4.527 -0.000 0.000 0.316 23 F C 0.576 176.355 175.800 -0.036 0.000 1.134 23 F CA -0.967 57.004 58.000 -0.049 0.000 1.222 23 F CB 0.147 39.122 39.000 -0.042 0.000 1.034 23 F HN -0.186 nan 8.300 nan 0.000 0.516 24 A N 0.514 123.359 122.820 0.041 0.000 2.366 24 A HA 0.252 4.572 4.320 -0.000 0.000 0.249 24 A C 0.438 178.039 177.584 0.028 0.000 1.084 24 A CA -0.349 51.714 52.037 0.044 0.000 0.794 24 A CB 0.155 19.167 19.000 0.020 0.000 1.034 24 A HN 0.223 nan 8.150 nan 0.000 0.491 25 N N 1.751 120.473 118.700 0.035 0.000 2.508 25 N HA 0.140 4.879 4.740 -0.000 0.000 0.253 25 N C 0.722 176.249 175.510 0.029 0.000 1.145 25 N CA -0.049 53.020 53.050 0.031 0.000 0.973 25 N CB 0.321 38.834 38.487 0.043 0.000 1.305 25 N HN 0.260 nan 8.380 nan 0.000 0.506 26 V N 2.946 122.843 119.914 -0.028 0.000 2.913 26 V HA -0.106 4.014 4.120 -0.000 0.000 0.260 26 V C 1.945 178.046 176.094 0.011 0.000 1.098 26 V CA 0.865 63.110 62.300 -0.091 0.000 1.121 26 V CB -0.124 31.498 31.823 -0.335 0.000 0.714 26 V HN 0.487 nan 8.190 nan 0.000 0.487 27 V N -0.098 119.835 119.914 0.031 0.000 3.306 27 V HA -0.054 4.066 4.120 -0.000 0.000 0.264 27 V C 1.595 177.754 176.094 0.109 0.000 1.149 27 V CA 1.414 63.753 62.300 0.064 0.000 1.143 27 V CB -0.096 31.736 31.823 0.016 0.000 0.767 27 V HN 0.552 nan 8.190 nan 0.000 0.476 28 D N -1.623 118.850 120.400 0.122 0.000 2.350 28 D HA -0.024 4.615 4.640 -0.000 0.000 0.213 28 D C 1.498 177.933 176.300 0.225 0.000 1.031 28 D CA 0.263 54.353 54.000 0.151 0.000 0.861 28 D CB 0.003 40.903 40.800 0.166 0.000 0.926 28 D HN 0.570 nan 8.370 nan 0.000 0.520 29 Y N 0.046 120.379 120.300 0.057 0.000 2.114 29 Y HA -0.210 4.340 4.550 -0.000 0.000 0.282 29 Y C 0.241 176.027 175.900 -0.191 0.000 1.165 29 Y CA 1.345 59.397 58.100 -0.080 0.000 1.148 29 Y CB -0.012 38.399 38.460 -0.082 0.000 0.972 29 Y HN -0.085 nan 8.280 nan 0.000 0.504 30 W N 0.333 121.736 121.300 0.171 0.000 1.978 30 W HA 0.190 4.850 4.660 -0.000 0.000 0.373 30 W C -0.840 175.694 176.519 0.026 0.000 0.813 30 W CA -0.986 56.389 57.345 0.050 0.000 1.571 30 W CB -0.973 28.537 29.460 0.082 0.000 1.746 30 W HN -0.068 nan 8.180 nan 0.000 0.302 31 Y N 2.237 122.532 120.300 -0.009 0.000 2.770 31 Y HA 0.219 4.768 4.550 -0.000 0.000 0.342 31 Y C 1.519 177.423 175.900 0.006 0.000 1.221 31 Y CA 1.654 59.739 58.100 -0.026 0.000 1.560 31 Y CB 0.218 38.610 38.460 -0.112 0.000 1.213 31 Y HN 0.699 nan 8.280 nan 0.000 0.525 32 G N 4.624 113.254 108.800 -0.282 0.000 2.184 32 G HA2 -0.353 3.606 3.960 -0.000 0.000 0.264 32 G HA3 -0.353 3.606 3.960 -0.000 0.000 0.264 32 G C 0.895 175.778 174.900 -0.028 0.000 0.975 32 G CA 0.658 45.643 45.100 -0.191 0.000 0.642 32 G HN 0.706 nan 8.290 nan 0.000 0.536 33 I N -0.057 120.544 120.570 0.051 0.000 2.400 33 I HA -0.016 4.154 4.170 -0.000 0.000 0.248 33 I C 2.629 178.772 176.117 0.043 0.000 1.109 33 I CA 1.605 62.960 61.300 0.092 0.000 1.425 33 I CB -0.230 37.898 38.000 0.212 0.000 1.094 33 I HN 0.364 nan 8.210 nan 0.000 0.425 34 Q N 1.026 120.835 119.800 0.015 0.000 2.096 34 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 34 Q C 2.268 178.251 176.000 -0.029 0.000 0.982 34 Q CA 2.482 58.265 55.803 -0.033 0.000 0.850 34 Q CB 0.020 28.726 28.738 -0.053 0.000 0.901 34 Q HN 0.592 nan 8.270 nan 0.000 0.422 35 S N 0.280 115.963 115.700 -0.029 0.000 2.356 35 S HA -0.211 4.259 4.470 -0.000 0.000 0.223 35 S C 1.550 176.156 174.600 0.009 0.000 1.032 35 S CA 1.445 59.628 58.200 -0.029 0.000 1.005 35 S CB -0.646 62.526 63.200 -0.046 0.000 0.867 35 S HN 0.567 nan 8.310 nan 0.000 0.449 36 D N 1.433 121.858 120.400 0.041 0.000 2.123 36 D HA -0.070 4.570 4.640 -0.000 0.000 0.196 36 D C 1.883 178.310 176.300 0.212 0.000 0.992 36 D CA 1.158 55.231 54.000 0.122 0.000 0.833 36 D CB -0.307 40.559 40.800 0.110 0.000 0.954 36 D HN 0.400 nan 8.370 nan 0.000 0.455 37 L N -0.158 121.141 121.223 0.126 0.000 2.056 37 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 37 L C 2.677 179.611 176.870 0.106 0.000 1.078 37 L CA 1.004 55.920 54.840 0.127 0.000 0.749 37 L CB -0.425 41.665 42.059 0.052 0.000 0.901 37 L HN 0.175 nan 8.230 nan 0.000 0.433 38 Q N -0.606 119.216 119.800 0.037 0.000 2.084 38 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 38 Q C 2.355 178.351 176.000 -0.006 0.000 0.978 38 Q CA 1.764 57.565 55.803 -0.004 0.000 0.844 38 Q CB -0.084 28.628 28.738 -0.044 0.000 0.898 38 Q HN 0.427 nan 8.270 nan 0.000 0.426 39 S N 0.078 115.766 115.700 -0.021 0.000 2.419 39 S HA -0.144 4.326 4.470 -0.000 0.000 0.235 39 S C 1.025 175.465 174.600 -0.268 0.000 1.019 39 S CA 1.167 59.283 58.200 -0.140 0.000 0.982 39 S CB -0.183 62.913 63.200 -0.173 0.000 0.789 39 S HN 0.461 nan 8.310 nan 0.000 0.490 40 H N -0.281 118.815 119.070 0.043 0.000 2.529 40 H HA 0.369 4.925 4.556 -0.000 0.000 0.277 40 H C 1.489 176.862 175.328 0.076 0.000 1.004 40 H CA 0.372 56.475 56.048 0.091 0.000 1.167 40 H CB 0.191 30.061 29.762 0.179 0.000 1.445 40 H HN 0.427 nan 8.280 nan 0.000 0.554 41 G N -0.230 108.623 108.800 0.089 0.000 2.176 41 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.232 41 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.232 41 G C 0.452 175.376 174.900 0.040 0.000 0.986 41 G CA -0.067 45.063 45.100 0.050 0.000 0.643 41 G HN 0.624 nan 8.290 nan 0.000 0.522 42 A N 0.033 122.884 122.820 0.050 0.000 2.371 42 A HA 0.667 4.987 4.320 -0.000 0.000 0.257 42 A C 0.475 178.060 177.584 0.003 0.000 1.089 42 A CA 0.507 52.561 52.037 0.028 0.000 0.794 42 A CB 0.554 19.574 19.000 0.034 0.000 1.029 42 A HN 0.509 nan 8.150 nan 0.000 0.488 43 K N 2.454 122.864 120.400 0.017 0.000 2.299 43 K HA 0.506 4.826 4.320 -0.000 0.000 0.268 43 K C -1.420 175.175 176.600 -0.009 0.000 1.075 43 K CA -0.233 56.053 56.287 -0.002 0.000 0.936 43 K CB 0.593 33.149 32.500 0.093 0.000 1.228 43 K HN 0.443 nan 8.250 nan 0.000 0.454 44 V N 5.326 125.131 119.914 -0.181 0.000 2.459 44 V HA 0.395 4.515 4.120 -0.000 0.000 0.295 44 V C -1.093 174.787 176.094 -0.358 0.000 1.029 44 V CA -0.757 61.454 62.300 -0.147 0.000 0.874 44 V CB 1.061 32.813 31.823 -0.119 0.000 0.985 44 V HN 0.582 nan 8.190 nan 0.000 0.438 45 Y N 2.933 123.239 120.300 0.010 0.000 2.391 45 Y HA 0.650 5.200 4.550 -0.000 0.000 0.341 45 Y C -0.015 175.944 175.900 0.099 0.000 0.965 45 Y CA -1.004 57.154 58.100 0.097 0.000 1.067 45 Y CB 2.303 40.832 38.460 0.116 0.000 1.199 45 Y HN 0.522 nan 8.280 nan 0.000 0.450 46 V N 0.547 120.558 119.914 0.162 0.000 2.459 46 V HA 0.973 5.092 4.120 -0.000 0.000 0.295 46 V C -0.162 175.805 176.094 -0.212 0.000 1.029 46 V CA -0.898 61.386 62.300 -0.026 0.000 0.874 46 V CB 1.019 32.804 31.823 -0.063 0.000 0.985 46 V HN 0.893 nan 8.190 nan 0.000 0.438 47 A N 4.066 126.691 122.820 -0.326 0.000 2.327 47 A HA 0.681 5.000 4.320 -0.000 0.000 0.283 47 A C 0.020 177.297 177.584 -0.512 0.000 1.127 47 A CA -0.436 51.192 52.037 -0.683 0.000 0.810 47 A CB 0.530 19.311 19.000 -0.366 0.000 1.066 47 A HN 1.039 nan 8.150 nan 0.000 0.492 48 N N 1.648 120.045 118.700 -0.506 0.000 2.407 48 N HA 0.510 5.249 4.740 -0.000 0.000 0.277 48 N C -0.771 174.661 175.510 -0.130 0.000 0.995 48 N CA -0.455 52.369 53.050 -0.377 0.000 0.903 48 N CB 0.993 39.307 38.487 -0.289 0.000 1.218 48 N HN 0.488 nan 8.380 nan 0.000 0.487 49 L N 1.372 122.695 121.223 0.168 0.000 3.289 49 L HA 0.323 4.662 4.340 -0.000 0.000 0.291 49 L C 0.127 177.166 176.870 0.281 0.000 1.279 49 L CA -0.277 54.687 54.840 0.207 0.000 1.025 49 L CB 0.390 42.532 42.059 0.138 0.000 1.413 49 L HN 0.302 nan 8.230 nan 0.000 0.593 50 S N 0.621 116.438 115.700 0.196 0.000 2.562 50 S HA 0.378 4.847 4.470 -0.000 0.000 0.281 50 S C 1.271 175.854 174.600 -0.028 0.000 1.333 50 S CA 0.731 58.976 58.200 0.076 0.000 1.052 50 S CB 1.107 64.305 63.200 -0.004 0.000 0.884 50 S HN 0.659 nan 8.310 nan 0.000 0.506 51 G N 1.218 109.934 108.800 -0.141 0.000 2.176 51 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.253 51 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.253 51 G C -0.234 174.204 174.900 -0.769 0.000 0.979 51 G CA -0.305 44.558 45.100 -0.396 0.000 0.641 51 G HN 0.522 nan 8.290 nan 0.000 0.530 52 F N -0.281 119.635 119.950 -0.057 0.000 2.532 52 F HA 0.673 5.200 4.527 -0.000 0.000 0.321 52 F C 0.995 176.751 175.800 -0.073 0.000 1.089 52 F CA -0.449 57.511 58.000 -0.066 0.000 0.926 52 F CB 2.009 40.960 39.000 -0.082 0.000 1.168 52 F HN 0.018 nan 8.300 nan 0.000 0.459 53 Q N 0.865 120.699 119.800 0.058 0.000 2.389 53 Q HA 0.139 4.478 4.340 -0.000 0.000 0.201 53 Q C 0.243 176.224 176.000 -0.031 0.000 0.956 53 Q CA 0.386 56.186 55.803 -0.006 0.000 0.871 53 Q CB 0.525 29.245 28.738 -0.029 0.000 0.990 53 Q HN 0.764 nan 8.270 nan 0.000 0.554 54 S N -0.013 115.670 115.700 -0.027 0.000 2.713 54 S HA 0.245 4.715 4.470 -0.000 0.000 0.283 54 S C 0.014 174.546 174.600 -0.114 0.000 1.161 54 S CA -0.700 57.456 58.200 -0.072 0.000 0.999 54 S CB 1.121 64.299 63.200 -0.035 0.000 1.039 54 S HN 0.195 nan 8.310 nan 0.000 0.548 55 D N 0.740 121.028 120.400 -0.188 0.000 2.259 55 D HA -0.039 4.601 4.640 -0.000 0.000 0.216 55 D C 0.874 176.964 176.300 -0.351 0.000 0.961 55 D CA 1.003 54.831 54.000 -0.287 0.000 0.878 55 D CB -0.296 40.297 40.800 -0.345 0.000 1.009 55 D HN 0.801 nan 8.370 nan 0.000 0.490 56 D N 1.019 121.386 120.400 -0.056 0.000 2.328 56 D HA 0.058 4.698 4.640 -0.000 0.000 0.221 56 D C 1.082 177.470 176.300 0.148 0.000 1.072 56 D CA -0.228 53.862 54.000 0.150 0.000 0.850 56 D CB -0.433 40.702 40.800 0.557 0.000 0.922 56 D HN -0.057 nan 8.370 nan 0.000 0.516 57 G N 1.801 110.622 108.800 0.035 0.000 2.699 57 G HA2 0.180 4.140 3.960 -0.000 0.000 0.246 57 G HA3 0.180 4.140 3.960 -0.000 0.000 0.246 57 G C -0.907 174.029 174.900 0.060 0.000 1.219 57 G CA -0.685 44.452 45.100 0.062 0.000 0.866 57 G HN 0.019 nan 8.290 nan 0.000 0.572 58 P HA -0.091 nan 4.420 nan 0.000 0.219 58 P C 0.484 177.809 177.300 0.041 0.000 1.150 58 P CA 1.026 64.169 63.100 0.071 0.000 0.814 58 P CB 0.364 32.108 31.700 0.072 0.000 0.787 59 N N 0.051 118.785 118.700 0.057 0.000 2.886 59 N HA 0.390 5.129 4.740 -0.000 0.000 0.285 59 N C -0.351 175.249 175.510 0.149 0.000 1.706 59 N CA -0.374 52.729 53.050 0.089 0.000 0.904 59 N CB 0.303 38.877 38.487 0.145 0.000 1.224 59 N HN -0.028 nan 8.380 nan 0.000 0.488 60 G N -0.035 108.755 108.800 -0.018 0.000 3.013 60 G HA2 0.279 4.238 3.960 -0.000 0.000 0.278 60 G HA3 0.279 4.238 3.960 -0.000 0.000 0.278 60 G C 0.556 175.289 174.900 -0.278 0.000 1.353 60 G CA -0.583 44.499 45.100 -0.031 0.000 1.043 60 G HN 0.324 nan 8.290 nan 0.000 0.523 61 R N -0.691 119.688 120.500 -0.202 0.000 2.091 61 R HA -0.084 4.255 4.340 -0.000 0.000 0.238 61 R C 2.698 178.779 176.300 -0.365 0.000 1.136 61 R CA 1.743 57.681 56.100 -0.270 0.000 0.959 61 R CB -0.473 29.736 30.300 -0.151 0.000 0.856 61 R HN 0.570 nan 8.270 nan 0.000 0.437 62 G N 1.023 109.493 108.800 -0.550 0.000 2.440 62 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 62 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 62 G C 1.221 175.877 174.900 -0.407 0.000 1.154 62 G CA 0.578 45.241 45.100 -0.728 0.000 0.767 62 G HN 0.213 nan 8.290 nan 0.000 0.552 63 E N 0.238 120.176 120.200 -0.437 0.000 2.150 63 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 63 E C 2.806 179.296 176.600 -0.184 0.000 0.985 63 E CA 0.658 56.962 56.400 -0.161 0.000 0.814 63 E CB -0.160 29.457 29.700 -0.139 0.000 0.752 63 E HN 0.381 nan 8.360 nan 0.000 0.466 64 Q N 0.395 119.989 119.800 -0.344 0.000 2.020 64 Q HA -0.134 4.205 4.340 -0.000 0.000 0.202 64 Q C 2.379 178.289 176.000 -0.149 0.000 0.982 64 Q CA 0.743 56.330 55.803 -0.361 0.000 0.838 64 Q CB -0.727 27.629 28.738 -0.637 0.000 0.899 64 Q HN 0.231 nan 8.270 nan 0.000 0.423 65 L N 0.556 121.709 121.223 -0.118 0.000 2.046 65 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 65 L C 2.164 179.069 176.870 0.058 0.000 1.077 65 L CA 1.360 56.204 54.840 0.007 0.000 0.747 65 L CB -0.750 41.309 42.059 0.001 0.000 0.896 65 L HN 0.192 nan 8.230 nan 0.000 0.432 66 L N -0.916 120.331 121.223 0.040 0.000 2.012 66 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 66 L C 2.526 179.411 176.870 0.025 0.000 1.073 66 L CA 1.605 56.479 54.840 0.056 0.000 0.748 66 L CB -0.536 41.577 42.059 0.091 0.000 0.891 66 L HN 0.440 nan 8.230 nan 0.000 0.431 67 A N -1.087 121.740 122.820 0.011 0.000 1.877 67 A HA -0.314 4.006 4.320 -0.000 0.000 0.216 67 A C 2.100 179.700 177.584 0.027 0.000 1.186 67 A CA 1.646 53.686 52.037 0.006 0.000 0.620 67 A CB -1.058 17.938 19.000 -0.007 0.000 0.822 67 A HN 0.547 nan 8.150 nan 0.000 0.443 68 Y N 0.687 120.945 120.300 -0.070 0.000 2.165 68 Y HA -0.206 4.344 4.550 -0.000 0.000 0.286 68 Y C 2.406 178.256 175.900 -0.084 0.000 1.155 68 Y CA 1.762 59.821 58.100 -0.070 0.000 1.164 68 Y CB -0.436 37.988 38.460 -0.060 0.000 0.978 68 Y HN 0.070 nan 8.280 nan 0.000 0.513 69 V N 0.443 120.314 119.914 -0.072 0.000 2.343 69 V HA -0.330 3.790 4.120 -0.000 0.000 0.247 69 V C 2.274 178.250 176.094 -0.196 0.000 1.051 69 V CA 2.333 64.540 62.300 -0.155 0.000 1.036 69 V CB -0.518 31.277 31.823 -0.047 0.000 0.654 69 V HN 0.351 nan 8.190 nan 0.000 0.451 70 K N -0.512 119.811 120.400 -0.128 0.000 2.097 70 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 70 K C 2.266 178.769 176.600 -0.161 0.000 1.049 70 K CA 1.426 57.643 56.287 -0.116 0.000 0.933 70 K CB -0.186 32.276 32.500 -0.063 0.000 0.717 70 K HN 0.568 nan 8.250 nan 0.000 0.442 71 Q N 0.340 120.019 119.800 -0.202 0.000 2.046 71 Q HA -0.130 4.210 4.340 -0.000 0.000 0.200 71 Q C 2.248 178.041 176.000 -0.344 0.000 0.975 71 Q CA 1.342 57.010 55.803 -0.225 0.000 0.836 71 Q CB -0.173 28.442 28.738 -0.204 0.000 0.896 71 Q HN 0.095 nan 8.270 nan 0.000 0.428 72 V N 1.599 121.170 119.914 -0.571 0.000 2.287 72 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 72 V C 2.307 178.119 176.094 -0.471 0.000 1.053 72 V CA 1.671 63.514 62.300 -0.761 0.000 1.027 72 V CB -0.613 30.630 31.823 -0.968 0.000 0.646 72 V HN 0.340 nan 8.190 nan 0.000 0.447 73 L N -0.072 120.960 121.223 -0.318 0.000 2.042 73 L HA -0.210 4.129 4.340 -0.000 0.000 0.210 73 L C 2.734 179.520 176.870 -0.139 0.000 1.076 73 L CA 1.729 56.457 54.840 -0.186 0.000 0.749 73 L CB -0.848 41.130 42.059 -0.135 0.000 0.893 73 L HN 0.389 nan 8.230 nan 0.000 0.432 74 A N -0.045 122.692 122.820 -0.138 0.000 1.902 74 A HA -0.161 4.158 4.320 -0.000 0.000 0.217 74 A C 2.514 180.048 177.584 -0.083 0.000 1.181 74 A CA 1.715 53.697 52.037 -0.091 0.000 0.623 74 A CB -0.692 18.259 19.000 -0.081 0.000 0.818 74 A HN 0.412 nan 8.150 nan 0.000 0.443 75 A N -0.572 122.175 122.820 -0.120 0.000 1.972 75 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 75 A C 2.240 179.796 177.584 -0.047 0.000 1.169 75 A CA 2.325 54.314 52.037 -0.081 0.000 0.635 75 A CB -0.909 18.024 19.000 -0.112 0.000 0.810 75 A HN 0.780 nan 8.150 nan 0.000 0.446 76 T N -5.222 109.285 114.554 -0.078 0.000 3.023 76 T HA 0.413 4.763 4.350 -0.000 0.000 0.253 76 T C 1.360 176.057 174.700 -0.005 0.000 1.038 76 T CA 1.032 63.120 62.100 -0.020 0.000 0.962 76 T CB 0.152 69.004 68.868 -0.027 0.000 1.018 76 T HN 1.626 nan 8.240 nan 0.000 0.521 77 G N 1.557 110.346 108.800 -0.020 0.000 2.203 77 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.263 77 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.263 77 G C 0.264 175.173 174.900 0.015 0.000 1.012 77 G CA 0.076 45.174 45.100 -0.004 0.000 0.749 77 G HN 1.176 nan 8.290 nan 0.000 0.512 78 A N -0.982 121.846 122.820 0.013 0.000 2.279 78 A HA 0.860 5.180 4.320 -0.000 0.000 0.303 78 A C 1.417 179.021 177.584 0.034 0.000 1.108 78 A CA 0.900 52.978 52.037 0.067 0.000 0.830 78 A CB 0.789 19.843 19.000 0.091 0.000 1.106 78 A HN 1.221 nan 8.150 nan 0.000 0.493 79 T N -1.817 112.777 114.554 0.066 0.000 3.015 79 T HA 0.300 4.650 4.350 -0.000 0.000 0.250 79 T C 0.525 175.140 174.700 -0.142 0.000 1.057 79 T CA 0.435 62.524 62.100 -0.019 0.000 1.066 79 T CB -0.096 68.787 68.868 0.026 0.000 0.959 79 T HN 0.591 nan 8.240 nan 0.000 0.488 80 K N 0.988 121.212 120.400 -0.293 0.000 2.482 80 K HA 0.700 5.020 4.320 -0.000 0.000 0.257 80 K C -1.278 175.132 176.600 -0.316 0.000 0.969 80 K CA -1.052 54.950 56.287 -0.475 0.000 0.842 80 K CB 3.195 35.100 32.500 -0.992 0.000 1.359 80 K HN 0.114 nan 8.250 nan 0.000 0.441 81 V N -1.766 118.031 119.914 -0.195 0.000 3.126 81 V HA 0.586 4.706 4.120 -0.000 0.000 0.314 81 V C -1.015 175.074 176.094 -0.007 0.000 1.138 81 V CA -0.984 61.287 62.300 -0.048 0.000 1.034 81 V CB 2.047 33.840 31.823 -0.049 0.000 1.075 81 V HN 0.662 nan 8.190 nan 0.000 0.442 82 N N 2.133 120.874 118.700 0.068 0.000 2.446 82 N HA 0.562 5.302 4.740 -0.000 0.000 0.265 82 N C -1.104 174.451 175.510 0.074 0.000 0.975 82 N CA -0.199 52.907 53.050 0.095 0.000 0.928 82 N CB 1.859 40.427 38.487 0.134 0.000 1.160 82 N HN 0.669 nan 8.380 nan 0.000 0.495 83 L N 3.244 124.509 121.223 0.069 0.000 2.289 83 L HA 0.568 4.907 4.340 -0.000 0.000 0.285 83 L C 0.156 177.070 176.870 0.073 0.000 1.049 83 L CA -0.423 54.453 54.840 0.059 0.000 0.804 83 L CB 1.112 43.200 42.059 0.049 0.000 1.195 83 L HN 0.292 nan 8.230 nan 0.000 0.428 84 I N 2.376 122.961 120.570 0.026 0.000 2.447 84 I HA 0.521 4.691 4.170 -0.000 0.000 0.287 84 I C 0.149 176.308 176.117 0.071 0.000 1.023 84 I CA -0.345 60.964 61.300 0.016 0.000 1.083 84 I CB 2.017 39.971 38.000 -0.076 0.000 1.245 84 I HN 0.648 nan 8.210 nan 0.000 0.434 85 G N 4.257 113.149 108.800 0.153 0.000 2.524 85 G HA2 0.440 4.400 3.960 -0.000 0.000 0.310 85 G HA3 0.440 4.400 3.960 -0.000 0.000 0.310 85 G C -1.758 173.332 174.900 0.317 0.000 1.279 85 G CA -0.322 44.932 45.100 0.257 0.000 0.974 85 G HN 0.662 nan 8.290 nan 0.000 0.484 86 H N 1.337 120.558 119.070 0.253 0.000 2.538 86 H HA 0.574 5.130 4.556 -0.000 0.000 0.353 86 H C 0.607 175.937 175.328 0.003 0.000 1.109 86 H CA 0.381 56.450 56.048 0.035 0.000 1.192 86 H CB 1.919 31.568 29.762 -0.189 0.000 1.555 86 H HN 0.743 nan 8.280 nan 0.000 0.518 87 S N 2.399 117.800 115.700 -0.498 0.000 4.064 87 S HA -0.358 4.111 4.470 -0.000 0.000 0.625 87 S C 1.665 176.146 174.600 -0.199 0.000 2.010 87 S CA 1.641 59.655 58.200 -0.309 0.000 4.186 87 S CB -1.250 61.813 63.200 -0.228 0.000 0.211 87 S HN 0.916 nan 8.310 nan 0.000 0.605 88 Q N 0.969 120.681 119.800 -0.148 0.000 2.291 88 Q HA -0.056 4.284 4.340 -0.000 0.000 0.206 88 Q C 2.074 177.974 176.000 -0.167 0.000 0.976 88 Q CA 1.725 57.420 55.803 -0.179 0.000 0.875 88 Q CB -0.990 27.654 28.738 -0.155 0.000 0.927 88 Q HN 0.768 nan 8.270 nan 0.000 0.450 89 G N -0.206 108.534 108.800 -0.099 0.000 2.450 89 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.220 89 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.220 89 G C 1.188 176.067 174.900 -0.034 0.000 1.130 89 G CA 0.749 45.836 45.100 -0.021 0.000 0.760 89 G HN 0.521 nan 8.290 nan 0.000 0.557 90 G N 0.738 109.476 108.800 -0.103 0.000 2.394 90 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.215 90 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.215 90 G C 1.788 176.583 174.900 -0.175 0.000 1.165 90 G CA 0.617 45.624 45.100 -0.154 0.000 0.784 90 G HN 0.423 nan 8.290 nan 0.000 0.535 91 L N 0.541 121.627 121.223 -0.228 0.000 2.017 91 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 91 L C 3.169 179.971 176.870 -0.113 0.000 1.073 91 L CA 1.740 56.460 54.840 -0.201 0.000 0.745 91 L CB -0.687 41.120 42.059 -0.421 0.000 0.894 91 L HN 0.378 nan 8.230 nan 0.000 0.432 92 T N -2.063 112.411 114.554 -0.133 0.000 2.951 92 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 92 T C 2.022 176.742 174.700 0.033 0.000 1.073 92 T CA 1.528 63.591 62.100 -0.062 0.000 1.134 92 T CB -0.064 68.731 68.868 -0.121 0.000 0.884 92 T HN 0.254 nan 8.240 nan 0.000 0.479 93 S N 0.824 116.533 115.700 0.015 0.000 2.399 93 S HA -0.006 4.464 4.470 -0.000 0.000 0.231 93 S C 2.154 176.786 174.600 0.053 0.000 1.022 93 S CA 0.886 59.109 58.200 0.038 0.000 0.983 93 S CB -0.287 62.927 63.200 0.024 0.000 0.803 93 S HN 0.551 nan 8.310 nan 0.000 0.480 94 R N -0.327 120.205 120.500 0.053 0.000 2.073 94 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 94 R C 2.198 178.553 176.300 0.092 0.000 1.134 94 R CA 1.611 57.766 56.100 0.092 0.000 0.952 94 R CB -0.525 29.857 30.300 0.136 0.000 0.850 94 R HN 0.480 nan 8.270 nan 0.000 0.433 95 Y N 1.326 121.595 120.300 -0.052 0.000 2.053 95 Y HA -0.325 4.225 4.550 -0.000 0.000 0.277 95 Y C 2.163 178.053 175.900 -0.016 0.000 1.159 95 Y CA 1.832 59.825 58.100 -0.180 0.000 1.125 95 Y CB -0.524 37.803 38.460 -0.223 0.000 0.969 95 Y HN -0.217 nan 8.280 nan 0.000 0.492 96 V N 0.428 120.464 119.914 0.203 0.000 2.332 96 V HA -0.365 3.755 4.120 -0.000 0.000 0.248 96 V C 2.630 178.733 176.094 0.015 0.000 1.055 96 V CA 1.930 64.302 62.300 0.121 0.000 1.038 96 V CB -1.592 30.299 31.823 0.114 0.000 0.651 96 V HN 0.615 nan 8.190 nan 0.000 0.450 97 A N -0.394 122.430 122.820 0.007 0.000 1.969 97 A HA -0.007 4.312 4.320 -0.000 0.000 0.218 97 A C 2.390 180.027 177.584 0.088 0.000 1.169 97 A CA 1.800 53.827 52.037 -0.017 0.000 0.635 97 A CB -0.574 18.371 19.000 -0.092 0.000 0.810 97 A HN 0.553 nan 8.150 nan 0.000 0.445 98 A N -0.656 122.196 122.820 0.054 0.000 1.855 98 A HA 0.001 4.321 4.320 -0.000 0.000 0.215 98 A C 2.167 179.748 177.584 -0.005 0.000 1.191 98 A CA 1.769 53.847 52.037 0.067 0.000 0.613 98 A CB -0.929 18.171 19.000 0.168 0.000 0.829 98 A HN 0.382 nan 8.150 nan 0.000 0.442 99 V N -1.285 118.562 119.914 -0.111 0.000 2.667 99 V HA 0.153 4.273 4.120 -0.000 0.000 0.252 99 V C 1.394 177.463 176.094 -0.041 0.000 1.065 99 V CA 1.534 63.753 62.300 -0.135 0.000 1.083 99 V CB -0.150 31.451 31.823 -0.370 0.000 0.692 99 V HN 0.664 nan 8.190 nan 0.000 0.468 100 A N -0.924 121.893 122.820 -0.005 0.000 3.453 100 A HA 0.553 4.872 4.320 -0.000 0.000 0.262 100 A C -1.713 175.902 177.584 0.051 0.000 1.026 100 A CA -0.622 51.426 52.037 0.017 0.000 0.938 100 A CB 0.341 19.350 19.000 0.015 0.000 1.246 100 A HN 0.292 nan 8.150 nan 0.000 0.546 101 P HA -0.263 nan 4.420 nan 0.000 0.216 101 P C 1.645 179.066 177.300 0.200 0.000 1.150 101 P CA 1.569 64.796 63.100 0.212 0.000 0.843 101 P CB 0.210 31.967 31.700 0.095 0.000 0.787 102 Q N -0.272 119.570 119.800 0.070 0.000 2.515 102 Q HA -0.064 4.276 4.340 -0.000 0.000 0.212 102 Q C 1.365 177.357 176.000 -0.012 0.000 0.970 102 Q CA 1.233 57.051 55.803 0.024 0.000 0.941 102 Q CB -1.029 27.708 28.738 -0.001 0.000 0.998 102 Q HN 0.348 nan 8.270 nan 0.000 0.518 103 L N -0.056 121.161 121.223 -0.011 0.000 2.664 103 L HA 0.316 4.656 4.340 -0.000 0.000 0.233 103 L C 0.084 176.894 176.870 -0.099 0.000 1.113 103 L CA -0.212 54.589 54.840 -0.065 0.000 0.896 103 L CB 0.957 42.986 42.059 -0.048 0.000 1.163 103 L HN -0.115 nan 8.230 nan 0.000 0.497 104 V N -0.087 119.788 119.914 -0.065 0.000 2.495 104 V HA 0.488 4.607 4.120 -0.000 0.000 0.298 104 V C 0.737 176.775 176.094 -0.093 0.000 1.031 104 V CA -0.023 62.192 62.300 -0.141 0.000 0.871 104 V CB 1.700 33.351 31.823 -0.286 0.000 0.988 104 V HN 0.134 nan 8.190 nan 0.000 0.432 105 A N 3.661 126.423 122.820 -0.097 0.000 1.993 105 A HA 0.509 4.829 4.320 -0.000 0.000 0.207 105 A C 0.866 178.515 177.584 0.109 0.000 1.224 105 A CA 0.842 52.885 52.037 0.010 0.000 0.749 105 A CB 0.227 19.201 19.000 -0.043 0.000 0.884 105 A HN 1.031 nan 8.150 nan 0.000 0.467 106 S N -2.086 113.662 115.700 0.079 0.000 2.596 106 S HA 0.654 5.123 4.470 -0.000 0.000 0.270 106 S C -1.382 173.296 174.600 0.131 0.000 1.155 106 S CA -0.566 57.732 58.200 0.164 0.000 0.827 106 S CB 1.654 65.043 63.200 0.314 0.000 1.130 106 S HN 0.483 nan 8.310 nan 0.000 0.467 107 V N 1.534 121.587 119.914 0.232 0.000 2.524 107 V HA 0.608 4.728 4.120 -0.000 0.000 0.297 107 V C -0.687 175.644 176.094 0.395 0.000 1.035 107 V CA -0.328 62.121 62.300 0.249 0.000 0.867 107 V CB 1.603 33.586 31.823 0.267 0.000 1.004 107 V HN 1.050 nan 8.190 nan 0.000 0.426 108 T N 2.936 117.664 114.554 0.289 0.000 2.807 108 T HA 0.485 4.835 4.350 -0.000 0.000 0.279 108 T C -0.047 174.680 174.700 0.045 0.000 0.993 108 T CA -0.343 61.893 62.100 0.226 0.000 0.970 108 T CB 1.658 70.589 68.868 0.105 0.000 0.950 108 T HN 0.585 nan 8.240 nan 0.000 0.441 109 T N 3.533 118.096 114.554 0.015 0.000 2.794 109 T HA 0.593 4.943 4.350 -0.000 0.000 0.280 109 T C -0.226 174.304 174.700 -0.282 0.000 0.987 109 T CA -0.449 61.611 62.100 -0.067 0.000 0.993 109 T CB 0.238 69.164 68.868 0.097 0.000 0.939 109 T HN 0.422 nan 8.240 nan 0.000 0.449 110 I N 2.704 123.117 120.570 -0.262 0.000 2.448 110 I HA 0.398 4.568 4.170 -0.000 0.000 0.281 110 I C 0.981 177.042 176.117 -0.093 0.000 1.027 110 I CA -0.636 60.450 61.300 -0.358 0.000 1.111 110 I CB 1.400 39.240 38.000 -0.267 0.000 1.236 110 I HN 0.889 nan 8.210 nan 0.000 0.452 111 G N 3.690 112.482 108.800 -0.013 0.000 2.338 111 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.296 111 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.296 111 G C 0.117 175.000 174.900 -0.028 0.000 1.040 111 G CA 0.094 45.232 45.100 0.064 0.000 1.004 111 G HN 0.535 nan 8.290 nan 0.000 0.509 112 T N 2.206 116.688 114.554 -0.121 0.000 2.771 112 T HA 0.498 4.848 4.350 -0.000 0.000 0.291 112 T C -1.584 172.947 174.700 -0.281 0.000 0.954 112 T CA -0.807 61.117 62.100 -0.294 0.000 1.045 112 T CB 2.059 70.582 68.868 -0.576 0.000 0.917 112 T HN 0.194 nan 8.240 nan 0.000 0.484 113 P HA 0.190 nan 4.420 nan 0.000 0.231 113 P C 0.114 177.353 177.300 -0.101 0.000 1.811 113 P CA -0.211 62.819 63.100 -0.117 0.000 1.051 113 P CB -0.235 31.400 31.700 -0.109 0.000 1.951 114 H N 1.297 120.371 119.070 0.007 0.000 2.489 114 H HA 0.003 4.559 4.556 -0.000 0.000 0.293 114 H C 1.151 176.518 175.328 0.064 0.000 1.066 114 H CA 1.065 57.135 56.048 0.037 0.000 1.305 114 H CB 0.301 30.107 29.762 0.074 0.000 1.386 114 H HN 0.124 nan 8.280 nan 0.000 0.551 115 R N 0.358 120.953 120.500 0.158 0.000 2.662 115 R HA 0.269 4.608 4.340 -0.000 0.000 0.396 115 R C 0.449 176.785 176.300 0.061 0.000 1.096 115 R CA 0.450 56.617 56.100 0.113 0.000 1.081 115 R CB 0.365 30.731 30.300 0.111 0.000 1.382 115 R HN 0.412 nan 8.270 nan 0.000 0.580 116 G N 0.959 109.778 108.800 0.032 0.000 2.750 116 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.228 116 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.228 116 G C -0.752 174.140 174.900 -0.014 0.000 1.367 116 G CA -0.073 45.024 45.100 -0.005 0.000 0.871 116 G HN 0.286 nan 8.290 nan 0.000 0.560 117 S N -1.053 114.631 115.700 -0.028 0.000 2.594 117 S HA 0.612 5.081 4.470 -0.000 0.000 0.296 117 S C 0.828 175.424 174.600 -0.006 0.000 1.124 117 S CA 0.421 58.608 58.200 -0.022 0.000 1.011 117 S CB 1.826 64.995 63.200 -0.051 0.000 1.016 117 S HN 0.661 nan 8.310 nan 0.000 0.485 118 E N 2.585 122.797 120.200 0.020 0.000 2.153 118 E HA -0.011 4.339 4.350 -0.000 0.000 0.194 118 E C 1.096 177.735 176.600 0.064 0.000 0.988 118 E CA 1.167 57.588 56.400 0.035 0.000 0.811 118 E CB -0.156 29.566 29.700 0.036 0.000 0.746 118 E HN 0.748 nan 8.360 nan 0.000 0.466 119 F N 0.825 120.740 119.950 -0.058 0.000 2.186 119 F HA -0.035 4.491 4.527 -0.000 0.000 0.299 119 F C 2.060 177.862 175.800 0.003 0.000 1.090 119 F CA 1.169 59.147 58.000 -0.036 0.000 1.307 119 F CB -0.471 38.435 39.000 -0.155 0.000 1.019 119 F HN 0.017 nan 8.300 nan 0.000 0.489 120 A N 0.093 122.800 122.820 -0.189 0.000 1.902 120 A HA -0.183 4.136 4.320 -0.000 0.000 0.217 120 A C 2.015 179.469 177.584 -0.218 0.000 1.181 120 A CA 1.949 53.837 52.037 -0.250 0.000 0.623 120 A CB -1.001 17.913 19.000 -0.143 0.000 0.818 120 A HN 0.408 nan 8.150 nan 0.000 0.443 121 D N -0.793 119.535 120.400 -0.120 0.000 2.092 121 D HA -0.172 4.468 4.640 -0.000 0.000 0.193 121 D C 1.636 177.882 176.300 -0.090 0.000 0.994 121 D CA 1.587 55.539 54.000 -0.080 0.000 0.828 121 D CB -0.624 40.163 40.800 -0.022 0.000 0.963 121 D HN 0.485 nan 8.370 nan 0.000 0.450 122 F N 1.833 121.640 119.950 -0.239 0.000 2.065 122 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 122 F C 2.202 177.824 175.800 -0.297 0.000 1.112 122 F CA 1.234 59.089 58.000 -0.243 0.000 1.212 122 F CB -0.569 38.278 39.000 -0.254 0.000 0.975 122 F HN -0.191 nan 8.300 nan 0.000 0.476 123 V N 1.950 121.471 119.914 -0.656 0.000 2.332 123 V HA -0.383 3.737 4.120 -0.000 0.000 0.248 123 V C 2.630 178.458 176.094 -0.443 0.000 1.055 123 V CA 2.379 64.273 62.300 -0.677 0.000 1.038 123 V CB -1.216 30.270 31.823 -0.561 0.000 0.651 123 V HN 0.677 nan 8.190 nan 0.000 0.450 124 Q N -0.259 119.356 119.800 -0.310 0.000 2.170 124 Q HA -0.261 4.079 4.340 -0.000 0.000 0.203 124 Q C 1.622 177.498 176.000 -0.207 0.000 0.976 124 Q CA 2.146 57.822 55.803 -0.212 0.000 0.858 124 Q CB -0.433 28.215 28.738 -0.150 0.000 0.907 124 Q HN 0.564 nan 8.270 nan 0.000 0.433 125 D N 0.905 121.162 120.400 -0.239 0.000 2.097 125 D HA -0.095 4.544 4.640 -0.000 0.000 0.197 125 D C 2.189 178.342 176.300 -0.245 0.000 0.984 125 D CA 1.236 55.115 54.000 -0.201 0.000 0.826 125 D CB -0.220 40.482 40.800 -0.163 0.000 0.973 125 D HN 0.142 nan 8.370 nan 0.000 0.460 126 V N 1.397 121.073 119.914 -0.397 0.000 2.332 126 V HA -0.223 3.896 4.120 -0.000 0.000 0.248 126 V C 2.558 178.519 176.094 -0.222 0.000 1.055 126 V CA 1.201 63.291 62.300 -0.351 0.000 1.038 126 V CB -0.508 31.003 31.823 -0.521 0.000 0.651 126 V HN 0.234 nan 8.190 nan 0.000 0.450 127 L N -0.479 120.613 121.223 -0.218 0.000 2.353 127 L HA -0.134 4.206 4.340 -0.000 0.000 0.220 127 L C 2.611 179.413 176.870 -0.113 0.000 1.133 127 L CA 0.944 55.694 54.840 -0.149 0.000 0.798 127 L CB -0.710 41.261 42.059 -0.147 0.000 0.922 127 L HN 0.314 nan 8.230 nan 0.000 0.445 128 K N -0.067 120.264 120.400 -0.114 0.000 2.032 128 K HA -0.128 4.191 4.320 -0.000 0.000 0.209 128 K C 2.052 178.609 176.600 -0.070 0.000 1.048 128 K CA 1.885 58.122 56.287 -0.083 0.000 0.927 128 K CB -0.775 31.680 32.500 -0.077 0.000 0.712 128 K HN 0.315 nan 8.250 nan 0.000 0.441 129 T N 0.524 115.031 114.554 -0.078 0.000 2.781 129 T HA -0.089 4.261 4.350 -0.000 0.000 0.252 129 T C 0.515 175.180 174.700 -0.058 0.000 1.039 129 T CA 0.901 62.965 62.100 -0.061 0.000 1.147 129 T CB -0.127 68.705 68.868 -0.060 0.000 0.865 129 T HN 0.181 nan 8.240 nan 0.000 0.423 130 D N 1.531 121.888 120.400 -0.072 0.000 2.441 130 D HA 0.323 4.963 4.640 -0.000 0.000 0.231 130 D C -2.214 174.044 176.300 -0.069 0.000 1.073 130 D CA -2.612 51.351 54.000 -0.061 0.000 0.850 130 D CB 1.769 42.535 40.800 -0.056 0.000 1.062 130 D HN -0.089 nan 8.370 nan 0.000 0.524 131 P HA -0.075 nan 4.420 nan 0.000 0.223 131 P C 0.830 178.098 177.300 -0.052 0.000 1.144 131 P CA 1.174 64.240 63.100 -0.056 0.000 0.783 131 P CB 0.305 31.978 31.700 -0.045 0.000 0.771 132 T N -6.616 107.912 114.554 -0.043 0.000 3.022 132 T HA 0.312 4.662 4.350 -0.000 0.000 0.250 132 T C 1.713 176.396 174.700 -0.029 0.000 1.060 132 T CA 0.465 62.546 62.100 -0.032 0.000 1.013 132 T CB -0.515 68.341 68.868 -0.020 0.000 0.982 132 T HN 0.162 nan 8.240 nan 0.000 0.508 133 G N 1.603 110.376 108.800 -0.044 0.000 2.189 133 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.267 133 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.267 133 G C 0.736 175.636 174.900 -0.000 0.000 0.975 133 G CA 0.493 45.569 45.100 -0.040 0.000 0.644 133 G HN 0.551 nan 8.290 nan 0.000 0.537 134 L N 1.311 122.535 121.223 0.001 0.000 2.450 134 L HA -0.030 4.310 4.340 -0.000 0.000 0.224 134 L C 2.837 179.720 176.870 0.022 0.000 1.149 134 L CA 1.868 56.718 54.840 0.016 0.000 0.816 134 L CB -0.168 41.895 42.059 0.007 0.000 0.932 134 L HN 0.572 nan 8.230 nan 0.000 0.449 135 S N -3.139 112.570 115.700 0.014 0.000 2.441 135 S HA -0.011 4.459 4.470 -0.000 0.000 0.224 135 S C 1.188 175.816 174.600 0.046 0.000 1.043 135 S CA -0.031 58.182 58.200 0.022 0.000 0.948 135 S CB -0.037 63.166 63.200 0.005 0.000 0.810 135 S HN 0.237 nan 8.310 nan 0.000 0.504 136 S N 2.843 118.579 115.700 0.059 0.000 2.455 136 S HA 0.257 4.727 4.470 -0.000 0.000 0.278 136 S C 1.465 176.155 174.600 0.149 0.000 1.216 136 S CA 0.075 58.350 58.200 0.125 0.000 1.055 136 S CB 0.435 63.726 63.200 0.152 0.000 0.939 136 S HN 0.571 nan 8.310 nan 0.000 0.494 137 T N 3.265 117.899 114.554 0.133 0.000 2.759 137 T HA -0.128 4.222 4.350 -0.000 0.000 0.269 137 T C 1.751 176.545 174.700 0.156 0.000 1.042 137 T CA 1.674 63.845 62.100 0.118 0.000 1.140 137 T CB -0.648 68.272 68.868 0.086 0.000 0.864 137 T HN 0.437 nan 8.240 nan 0.000 0.455 138 V N 1.691 121.728 119.914 0.205 0.000 2.287 138 V HA -0.118 4.002 4.120 -0.000 0.000 0.248 138 V C 2.720 179.044 176.094 0.384 0.000 1.053 138 V CA 1.761 64.211 62.300 0.250 0.000 1.027 138 V CB -0.698 31.291 31.823 0.278 0.000 0.646 138 V HN 0.510 nan 8.190 nan 0.000 0.447 139 I N 0.439 121.279 120.570 0.451 0.000 2.179 139 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 139 I C 2.695 179.018 176.117 0.344 0.000 1.088 139 I CA 1.529 63.115 61.300 0.477 0.000 1.357 139 I CB -0.649 37.504 38.000 0.256 0.000 1.051 139 I HN 0.297 nan 8.210 nan 0.000 0.409 140 A N 0.782 123.731 122.820 0.215 0.000 1.978 140 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 140 A C 2.523 180.182 177.584 0.125 0.000 1.170 140 A CA 1.967 54.088 52.037 0.141 0.000 0.636 140 A CB -0.764 18.295 19.000 0.099 0.000 0.810 140 A HN 0.467 nan 8.150 nan 0.000 0.448 141 A N -1.151 121.756 122.820 0.145 0.000 1.873 141 A HA -0.023 4.297 4.320 -0.000 0.000 0.215 141 A C 2.034 179.669 177.584 0.085 0.000 1.186 141 A CA 1.598 53.692 52.037 0.095 0.000 0.616 141 A CB -0.711 18.342 19.000 0.089 0.000 0.823 141 A HN 0.702 nan 8.150 nan 0.000 0.442 142 F N 0.864 120.863 119.950 0.083 0.000 2.134 142 F HA -0.134 4.393 4.527 -0.000 0.000 0.299 142 F C 2.189 178.080 175.800 0.151 0.000 1.097 142 F CA 1.754 59.810 58.000 0.093 0.000 1.264 142 F CB -0.366 38.736 39.000 0.170 0.000 1.001 142 F HN 0.020 nan 8.300 nan 0.000 0.479 143 V N 0.914 120.797 119.914 -0.052 0.000 2.343 143 V HA -0.324 3.796 4.120 -0.000 0.000 0.247 143 V C 2.301 178.355 176.094 -0.066 0.000 1.051 143 V CA 2.192 64.452 62.300 -0.066 0.000 1.036 143 V CB -0.836 31.021 31.823 0.057 0.000 0.654 143 V HN 0.412 nan 8.190 nan 0.000 0.451 144 N N -0.079 118.592 118.700 -0.049 0.000 2.188 144 N HA -0.105 4.635 4.740 -0.000 0.000 0.184 144 N C 1.838 177.295 175.510 -0.088 0.000 1.018 144 N CA 1.246 54.271 53.050 -0.042 0.000 0.858 144 N CB -0.044 38.430 38.487 -0.021 0.000 0.989 144 N HN 0.335 nan 8.380 nan 0.000 0.426 145 V N 1.237 121.063 119.914 -0.147 0.000 2.295 145 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 145 V C 2.034 177.998 176.094 -0.216 0.000 1.049 145 V CA 1.350 63.546 62.300 -0.175 0.000 1.024 145 V CB -0.594 31.124 31.823 -0.175 0.000 0.648 145 V HN 0.164 nan 8.190 nan 0.000 0.447 146 F N 1.721 121.403 119.950 -0.447 0.000 2.069 146 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 146 F C 2.202 177.907 175.800 -0.159 0.000 1.113 146 F CA 1.980 59.774 58.000 -0.343 0.000 1.214 146 F CB -0.971 37.762 39.000 -0.446 0.000 0.978 146 F HN 0.166 nan 8.300 nan 0.000 0.474 147 G N -1.179 107.588 108.800 -0.056 0.000 2.442 147 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.219 147 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.219 147 G C 1.618 176.444 174.900 -0.124 0.000 1.141 147 G CA 1.456 46.524 45.100 -0.053 0.000 0.763 147 G HN 0.420 nan 8.290 nan 0.000 0.554 148 T N 0.831 115.304 114.554 -0.135 0.000 2.812 148 T HA -0.070 4.280 4.350 -0.000 0.000 0.264 148 T C 2.146 176.748 174.700 -0.163 0.000 1.042 148 T CA 0.999 63.024 62.100 -0.126 0.000 1.140 148 T CB -0.160 68.638 68.868 -0.118 0.000 0.870 148 T HN 0.158 nan 8.240 nan 0.000 0.445 149 L N 0.949 122.034 121.223 -0.230 0.000 2.456 149 L HA 0.130 4.470 4.340 -0.000 0.000 0.224 149 L C 1.327 178.069 176.870 -0.213 0.000 1.148 149 L CA 0.956 55.651 54.840 -0.241 0.000 0.825 149 L CB -0.244 41.640 42.059 -0.291 0.000 0.937 149 L HN 0.021 nan 8.230 nan 0.000 0.450 150 V N -1.749 118.010 119.914 -0.258 0.000 6.942 150 V HA 0.430 4.550 4.120 -0.000 0.000 0.217 150 V C 0.290 176.342 176.094 -0.069 0.000 1.638 150 V CA 0.089 62.278 62.300 -0.185 0.000 0.756 150 V CB 1.233 32.826 31.823 -0.382 0.000 1.773 150 V HN 0.251 nan 8.190 nan 0.000 0.336 151 S N 0.201 115.887 115.700 -0.023 0.000 2.927 151 S HA 0.059 4.528 4.470 -0.000 0.000 0.136 151 S C -0.550 174.085 174.600 0.059 0.000 0.831 151 S CA -0.517 57.696 58.200 0.023 0.000 0.882 151 S CB 0.424 63.648 63.200 0.040 0.000 1.612 151 S HN 0.496 nan 8.310 nan 0.000 0.579 152 S N 3.047 118.776 115.700 0.047 0.000 3.065 152 S HA 0.532 5.001 4.470 -0.000 0.000 0.311 152 S C 0.162 174.793 174.600 0.052 0.000 1.204 152 S CA -0.485 57.753 58.200 0.062 0.000 1.040 152 S CB -0.278 62.953 63.200 0.051 0.000 1.436 152 S HN 0.718 nan 8.310 nan 0.000 0.532 153 S N 1.374 117.118 115.700 0.074 0.000 2.560 153 S HA 0.543 5.013 4.470 -0.000 0.000 0.283 153 S C -0.192 174.489 174.600 0.135 0.000 1.141 153 S CA -0.811 57.431 58.200 0.070 0.000 0.902 153 S CB 1.033 64.274 63.200 0.068 0.000 1.104 153 S HN 0.663 nan 8.310 nan 0.000 0.454 154 H N 1.593 120.687 119.070 0.041 0.000 4.843 154 H HA -0.176 4.380 4.556 -0.000 0.000 0.075 154 H C -0.498 174.859 175.328 0.049 0.000 0.584 154 H CA 2.416 58.493 56.048 0.050 0.000 1.038 154 H CB -1.372 28.434 29.762 0.075 0.000 0.452 154 H HN 0.746 nan 8.280 nan 0.000 0.765 155 N N 1.840 120.649 118.700 0.182 0.000 2.473 155 N HA 0.346 5.086 4.740 -0.000 0.000 0.291 155 N C 0.341 175.905 175.510 0.089 0.000 1.083 155 N CA 0.620 53.772 53.050 0.170 0.000 0.951 155 N CB 1.792 40.413 38.487 0.223 0.000 1.164 155 N HN 0.585 nan 8.380 nan 0.000 0.480 156 T N -3.007 111.586 114.554 0.065 0.000 2.870 156 T HA 0.232 4.581 4.350 -0.000 0.000 0.277 156 T C 0.902 175.631 174.700 0.048 0.000 1.000 156 T CA -0.665 61.457 62.100 0.037 0.000 0.982 156 T CB 1.270 70.140 68.868 0.003 0.000 1.249 156 T HN 0.364 nan 8.240 nan 0.000 0.589 157 D N -0.347 120.068 120.400 0.026 0.000 2.182 157 D HA -0.164 4.475 4.640 -0.000 0.000 0.201 157 D C 1.596 177.880 176.300 -0.027 0.000 0.986 157 D CA 1.176 55.184 54.000 0.013 0.000 0.847 157 D CB 0.029 40.837 40.800 0.013 0.000 0.942 157 D HN 0.386 nan 8.370 nan 0.000 0.467 158 Q N 0.463 120.246 119.800 -0.029 0.000 2.437 158 Q HA -0.080 4.260 4.340 -0.000 0.000 0.210 158 Q C 1.335 177.281 176.000 -0.090 0.000 0.972 158 Q CA 0.774 56.545 55.803 -0.053 0.000 0.903 158 Q CB -0.263 28.452 28.738 -0.038 0.000 0.967 158 Q HN 0.494 nan 8.270 nan 0.000 0.486 159 D N 0.422 120.766 120.400 -0.094 0.000 2.123 159 D HA -0.046 4.594 4.640 -0.000 0.000 0.200 159 D C 1.739 177.693 176.300 -0.577 0.000 0.976 159 D CA 1.308 55.217 54.000 -0.153 0.000 0.831 159 D CB -0.037 40.820 40.800 0.095 0.000 0.974 159 D HN 0.257 nan 8.370 nan 0.000 0.469 160 A N 0.350 122.715 122.820 -0.758 0.000 1.933 160 A HA -0.107 4.212 4.320 -0.000 0.000 0.218 160 A C 2.122 179.542 177.584 -0.273 0.000 1.175 160 A CA 0.934 52.404 52.037 -0.946 0.000 0.628 160 A CB -0.677 18.081 19.000 -0.404 0.000 0.814 160 A HN 0.186 nan 8.150 nan 0.000 0.444 161 L N -1.038 120.086 121.223 -0.164 0.000 2.072 161 L HA -0.120 4.219 4.340 -0.000 0.000 0.205 161 L C 3.080 179.877 176.870 -0.122 0.000 1.079 161 L CA 0.969 55.754 54.840 -0.092 0.000 0.752 161 L CB -0.608 41.405 42.059 -0.076 0.000 0.906 161 L HN 0.418 nan 8.230 nan 0.000 0.436 162 A N 0.235 122.972 122.820 -0.139 0.000 1.978 162 A HA -0.167 4.152 4.320 -0.000 0.000 0.220 162 A C 2.509 180.024 177.584 -0.114 0.000 1.170 162 A CA 1.615 53.584 52.037 -0.113 0.000 0.636 162 A CB -0.588 18.354 19.000 -0.097 0.000 0.810 162 A HN 0.411 nan 8.150 nan 0.000 0.448 163 A N -0.400 122.325 122.820 -0.159 0.000 1.972 163 A HA -0.010 4.310 4.320 -0.000 0.000 0.219 163 A C 2.002 179.552 177.584 -0.056 0.000 1.169 163 A CA 1.485 53.467 52.037 -0.092 0.000 0.635 163 A CB -0.441 18.488 19.000 -0.117 0.000 0.810 163 A HN 0.494 nan 8.150 nan 0.000 0.446 164 L N -1.796 119.377 121.223 -0.084 0.000 2.529 164 L HA 0.089 4.429 4.340 -0.000 0.000 0.223 164 L C 2.490 179.290 176.870 -0.117 0.000 1.113 164 L CA 0.376 55.147 54.840 -0.116 0.000 0.861 164 L CB -0.309 41.645 42.059 -0.176 0.000 1.012 164 L HN 0.404 nan 8.230 nan 0.000 0.461 165 R N 0.456 120.894 120.500 -0.104 0.000 2.070 165 R HA -0.152 4.187 4.340 -0.000 0.000 0.233 165 R C 2.141 178.391 176.300 -0.083 0.000 1.137 165 R CA 2.154 58.198 56.100 -0.093 0.000 0.945 165 R CB -0.249 30.002 30.300 -0.081 0.000 0.845 165 R HN 0.238 nan 8.270 nan 0.000 0.430 166 T N 1.298 115.800 114.554 -0.087 0.000 2.803 166 T HA -0.107 4.243 4.350 -0.000 0.000 0.269 166 T C 1.479 176.116 174.700 -0.105 0.000 1.052 166 T CA 1.036 63.077 62.100 -0.098 0.000 1.136 166 T CB -0.040 68.755 68.868 -0.122 0.000 0.864 166 T HN 0.233 nan 8.240 nan 0.000 0.467 167 L N 2.073 123.235 121.223 -0.102 0.000 2.629 167 L HA 0.167 4.507 4.340 -0.000 0.000 0.230 167 L C 1.131 177.955 176.870 -0.078 0.000 1.151 167 L CA -0.251 54.529 54.840 -0.101 0.000 0.924 167 L CB -0.922 41.072 42.059 -0.108 0.000 1.137 167 L HN 0.325 nan 8.230 nan 0.000 0.457 168 T N -4.536 109.978 114.554 -0.068 0.000 2.898 168 T HA 0.066 4.415 4.350 -0.000 0.000 0.301 168 T C 1.384 176.071 174.700 -0.022 0.000 1.049 168 T CA -0.343 61.725 62.100 -0.052 0.000 1.095 168 T CB 1.409 70.243 68.868 -0.056 0.000 0.976 168 T HN 0.010 nan 8.240 nan 0.000 0.539 169 T N 1.911 116.459 114.554 -0.009 0.000 2.685 169 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 169 T C 2.346 177.061 174.700 0.025 0.000 1.034 169 T CA 1.719 63.827 62.100 0.013 0.000 1.149 169 T CB -0.859 68.016 68.868 0.013 0.000 0.860 169 T HN 0.823 nan 8.240 nan 0.000 0.449 170 A N 1.328 124.156 122.820 0.014 0.000 1.858 170 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 170 A C 2.399 180.007 177.584 0.040 0.000 1.190 170 A CA 1.385 53.435 52.037 0.023 0.000 0.617 170 A CB -0.675 18.330 19.000 0.008 0.000 0.827 170 A HN 0.324 nan 8.150 nan 0.000 0.443 171 Q N -0.399 119.418 119.800 0.028 0.000 2.061 171 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 171 Q C 2.402 178.454 176.000 0.087 0.000 0.984 171 Q CA 2.459 58.288 55.803 0.043 0.000 0.846 171 Q CB -0.979 27.759 28.738 0.000 0.000 0.902 171 Q HN 0.866 nan 8.270 nan 0.000 0.421 172 T N -1.200 113.396 114.554 0.071 0.000 2.904 172 T HA 0.073 4.422 4.350 -0.000 0.000 0.267 172 T C 1.954 176.761 174.700 0.178 0.000 1.059 172 T CA 1.059 63.235 62.100 0.128 0.000 1.137 172 T CB -0.269 68.646 68.868 0.078 0.000 0.879 172 T HN 0.264 nan 8.240 nan 0.000 0.467 173 A N 2.208 125.101 122.820 0.121 0.000 1.883 173 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 173 A C 2.621 180.277 177.584 0.119 0.000 1.186 173 A CA 2.308 54.408 52.037 0.106 0.000 0.624 173 A CB -1.562 17.480 19.000 0.071 0.000 0.822 173 A HN 0.541 nan 8.150 nan 0.000 0.444 174 T N -1.749 112.880 114.554 0.125 0.000 2.777 174 T HA -0.145 4.204 4.350 -0.000 0.000 0.266 174 T C 1.818 176.636 174.700 0.196 0.000 1.040 174 T CA 1.523 63.700 62.100 0.129 0.000 1.141 174 T CB -0.472 68.466 68.868 0.117 0.000 0.868 174 T HN 0.507 nan 8.240 nan 0.000 0.444 175 Y N 3.080 123.462 120.300 0.138 0.000 2.114 175 Y HA -0.229 4.321 4.550 -0.000 0.000 0.282 175 Y C 2.198 178.264 175.900 0.277 0.000 1.165 175 Y CA 1.395 59.635 58.100 0.232 0.000 1.148 175 Y CB -0.563 37.992 38.460 0.159 0.000 0.972 175 Y HN 0.127 nan 8.280 nan 0.000 0.504 176 N N 0.127 118.970 118.700 0.238 0.000 2.188 176 N HA -0.159 4.581 4.740 -0.000 0.000 0.184 176 N C 1.984 177.526 175.510 0.054 0.000 1.018 176 N CA 1.336 54.473 53.050 0.145 0.000 0.858 176 N CB -0.479 38.115 38.487 0.178 0.000 0.989 176 N HN 0.321 nan 8.380 nan 0.000 0.426 177 R N 1.136 121.666 120.500 0.050 0.000 2.073 177 R HA 0.063 4.403 4.340 -0.000 0.000 0.234 177 R C 1.448 177.703 176.300 -0.075 0.000 1.134 177 R CA 1.267 57.368 56.100 0.001 0.000 0.952 177 R CB -0.055 30.257 30.300 0.020 0.000 0.850 177 R HN 0.217 nan 8.270 nan 0.000 0.433 178 N N -0.959 117.677 118.700 -0.107 0.000 2.409 178 N HA -0.071 4.669 4.740 -0.000 0.000 0.179 178 N C -0.494 174.604 175.510 -0.687 0.000 1.032 178 N CA 0.840 53.692 53.050 -0.330 0.000 0.898 178 N CB 0.368 38.683 38.487 -0.287 0.000 0.971 178 N HN 0.110 nan 8.380 nan 0.000 0.441 179 F N 0.802 120.587 119.950 -0.274 0.000 2.622 179 F HA 0.381 4.907 4.527 -0.000 0.000 0.338 179 F C -2.342 173.365 175.800 -0.156 0.000 1.334 179 F CA -2.051 55.766 58.000 -0.304 0.000 1.179 179 F CB 1.418 40.028 39.000 -0.651 0.000 1.471 179 F HN -0.264 nan 8.300 nan 0.000 0.576 180 P HA 0.157 nan 4.420 nan 0.000 0.271 180 P C -0.324 177.026 177.300 0.082 0.000 1.216 180 P CA 0.030 63.147 63.100 0.030 0.000 0.771 180 P CB 1.376 33.067 31.700 -0.016 0.000 0.864 181 S N 1.723 117.492 115.700 0.116 0.000 2.536 181 S HA 0.575 5.045 4.470 -0.000 0.000 0.287 181 S C 1.010 175.649 174.600 0.065 0.000 1.101 181 S CA -0.279 58.009 58.200 0.146 0.000 0.950 181 S CB 1.102 64.498 63.200 0.326 0.000 1.056 181 S HN 0.338 nan 8.310 nan 0.000 0.481 182 A N 3.472 126.299 122.820 0.013 0.000 2.070 182 A HA 0.127 4.447 4.320 -0.000 0.000 0.220 182 A C 1.952 179.463 177.584 -0.121 0.000 1.159 182 A CA 1.807 53.816 52.037 -0.046 0.000 0.656 182 A CB -1.196 17.770 19.000 -0.057 0.000 0.800 182 A HN 1.135 nan 8.150 nan 0.000 0.453 183 G N -0.677 107.987 108.800 -0.226 0.000 2.471 183 G HA2 0.140 4.100 3.960 -0.000 0.000 0.219 183 G HA3 0.140 4.100 3.960 -0.000 0.000 0.219 183 G C 0.633 175.362 174.900 -0.285 0.000 1.125 183 G CA 0.182 44.958 45.100 -0.539 0.000 0.775 183 G HN 0.434 nan 8.290 nan 0.000 0.548 184 L N 0.704 121.899 121.223 -0.047 0.000 2.350 184 L HA 0.535 4.875 4.340 -0.000 0.000 0.275 184 L C 1.329 178.198 176.870 -0.002 0.000 1.099 184 L CA -0.710 54.144 54.840 0.022 0.000 0.808 184 L CB 1.479 43.590 42.059 0.087 0.000 1.149 184 L HN 0.126 nan 8.230 nan 0.000 0.442 185 G N 1.141 109.947 108.800 0.009 0.000 2.494 185 G HA2 0.529 4.489 3.960 -0.000 0.000 0.270 185 G HA3 0.529 4.489 3.960 -0.000 0.000 0.270 185 G C -0.398 174.514 174.900 0.021 0.000 1.423 185 G CA -0.253 44.852 45.100 0.008 0.000 1.055 185 G HN 0.762 nan 8.290 nan 0.000 0.536 186 A N -0.099 122.733 122.820 0.019 0.000 2.388 186 A HA 0.595 4.915 4.320 -0.000 0.000 0.257 186 A C -2.182 175.421 177.584 0.033 0.000 1.095 186 A CA -0.943 51.108 52.037 0.022 0.000 0.791 186 A CB 0.013 19.023 19.000 0.017 0.000 1.029 186 A HN 0.381 nan 8.150 nan 0.000 0.489 187 P HA 0.186 nan 4.420 nan 0.000 0.261 187 P C 1.075 178.396 177.300 0.035 0.000 1.183 187 P CA 2.085 65.210 63.100 0.042 0.000 0.761 187 P CB 0.505 32.229 31.700 0.040 0.000 0.785 188 G N 2.791 111.614 108.800 0.039 0.000 2.184 188 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.264 188 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.264 188 G C 1.217 176.134 174.900 0.030 0.000 0.975 188 G CA 0.660 45.780 45.100 0.033 0.000 0.642 188 G HN 0.591 nan 8.290 nan 0.000 0.536 189 S N -1.326 114.392 115.700 0.030 0.000 2.470 189 S HA 0.150 4.620 4.470 -0.000 0.000 0.225 189 S C 1.697 176.314 174.600 0.028 0.000 1.006 189 S CA 1.315 59.530 58.200 0.025 0.000 0.934 189 S CB -0.081 63.131 63.200 0.021 0.000 0.778 189 S HN 2.091 nan 8.310 nan 0.000 0.517 190 c N 1.754 120.376 118.600 0.036 0.000 4.300 190 c HA -0.147 4.423 4.570 -0.000 0.000 0.304 190 c C -0.117 173.996 174.090 0.038 0.000 1.367 190 c CA 0.424 56.778 56.329 0.042 0.000 2.032 190 c CB -2.783 39.749 42.510 0.038 0.000 1.285 190 c HN 0.791 nan 8.230 nan 0.000 0.737 191 Q N 0.404 120.225 119.800 0.036 0.000 2.421 191 Q HA 0.621 4.961 4.340 -0.000 0.000 0.280 191 Q C 0.305 176.321 176.000 0.026 0.000 1.085 191 Q CA -0.115 55.705 55.803 0.028 0.000 0.807 191 Q CB 2.076 30.824 28.738 0.017 0.000 1.405 191 Q HN 0.585 nan 8.270 nan 0.000 0.419 192 T N -1.310 113.255 114.554 0.017 0.000 2.770 192 T HA 0.564 4.914 4.350 -0.000 0.000 0.281 192 T C 0.626 175.306 174.700 -0.034 0.000 0.981 192 T CA -0.288 61.809 62.100 -0.005 0.000 0.955 192 T CB 0.737 69.595 68.868 -0.017 0.000 1.060 192 T HN 0.676 nan 8.240 nan 0.000 0.531 193 G N -0.471 108.281 108.800 -0.079 0.000 2.829 193 G HA2 0.583 4.543 3.960 -0.000 0.000 0.173 193 G HA3 0.583 4.543 3.960 -0.000 0.000 0.173 193 G C -0.176 174.654 174.900 -0.117 0.000 1.476 193 G CA -0.487 44.556 45.100 -0.095 0.000 1.072 193 G HN 1.040 nan 8.290 nan 0.000 0.577 194 A N -1.412 121.322 122.820 -0.143 0.000 2.279 194 A HA 0.639 4.958 4.320 -0.000 0.000 0.303 194 A C 1.325 178.788 177.584 -0.201 0.000 1.108 194 A CA 0.443 52.399 52.037 -0.136 0.000 0.830 194 A CB 1.191 20.127 19.000 -0.107 0.000 1.106 194 A HN 1.441 nan 8.150 nan 0.000 0.493 195 A N 0.616 123.335 122.820 -0.169 0.000 2.119 195 A HA 0.362 4.681 4.320 -0.000 0.000 0.216 195 A C 1.114 178.565 177.584 -0.222 0.000 1.152 195 A CA 1.710 53.616 52.037 -0.220 0.000 0.708 195 A CB -0.538 18.363 19.000 -0.166 0.000 0.805 195 A HN 1.255 nan 8.150 nan 0.000 0.460 196 T N -3.368 111.096 114.554 -0.149 0.000 2.812 196 T HA 0.683 5.033 4.350 -0.000 0.000 0.294 196 T C -1.021 173.635 174.700 -0.073 0.000 1.159 196 T CA -0.749 61.295 62.100 -0.093 0.000 1.008 196 T CB 2.143 70.973 68.868 -0.063 0.000 1.289 196 T HN 0.168 nan 8.240 nan 0.000 0.514 197 E N -0.109 120.065 120.200 -0.044 0.000 2.506 197 E HA 0.376 4.726 4.350 -0.000 0.000 0.308 197 E C -1.707 174.816 176.600 -0.128 0.000 0.931 197 E CA -0.535 55.830 56.400 -0.058 0.000 0.800 197 E CB 1.641 31.335 29.700 -0.010 0.000 1.292 197 E HN 0.709 nan 8.360 nan 0.000 0.401 198 T N 3.068 117.548 114.554 -0.123 0.000 2.753 198 T HA 0.404 4.753 4.350 -0.000 0.000 0.297 198 T C -0.603 174.004 174.700 -0.156 0.000 0.981 198 T CA -0.428 61.578 62.100 -0.157 0.000 0.956 198 T CB 0.745 69.556 68.868 -0.095 0.000 0.936 198 T HN 0.173 nan 8.240 nan 0.000 0.463 199 V N 2.174 121.942 119.914 -0.243 0.000 2.444 199 V HA 0.683 4.803 4.120 -0.000 0.000 0.294 199 V C 1.018 177.018 176.094 -0.156 0.000 1.022 199 V CA -0.826 61.369 62.300 -0.175 0.000 0.850 199 V CB 1.215 32.941 31.823 -0.163 0.000 0.992 199 V HN 1.097 nan 8.190 nan 0.000 0.426 200 G N 3.406 112.153 108.800 -0.088 0.000 2.356 200 G HA2 0.066 4.026 3.960 -0.000 0.000 0.296 200 G HA3 0.066 4.026 3.960 -0.000 0.000 0.296 200 G C 1.204 176.065 174.900 -0.064 0.000 1.022 200 G CA 0.707 45.771 45.100 -0.061 0.000 0.961 200 G HN 2.402 nan 8.290 nan 0.000 0.510 201 G N -2.119 106.639 108.800 -0.070 0.000 2.196 201 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.268 201 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.268 201 G C 0.430 175.287 174.900 -0.070 0.000 0.975 201 G CA 0.965 46.030 45.100 -0.058 0.000 0.648 201 G HN 1.874 nan 8.290 nan 0.000 0.538 202 S N 0.083 115.711 115.700 -0.121 0.000 2.449 202 S HA 0.583 5.053 4.470 -0.000 0.000 0.310 202 S C -0.130 174.313 174.600 -0.262 0.000 1.096 202 S CA -0.542 57.573 58.200 -0.141 0.000 1.095 202 S CB 2.064 65.197 63.200 -0.112 0.000 1.007 202 S HN 0.535 nan 8.310 nan 0.000 0.474 203 Q N 2.070 121.789 119.800 -0.136 0.000 2.259 203 Q HA 0.306 4.646 4.340 -0.000 0.000 0.249 203 Q C -1.142 174.850 176.000 -0.013 0.000 0.914 203 Q CA -0.318 55.417 55.803 -0.114 0.000 0.904 203 Q CB 0.601 29.323 28.738 -0.026 0.000 1.213 203 Q HN 0.759 nan 8.270 nan 0.000 0.428 204 H N 2.770 121.844 119.070 0.006 0.000 2.529 204 H HA 0.367 4.923 4.556 -0.000 0.000 0.348 204 H C -0.840 174.489 175.328 0.001 0.000 1.079 204 H CA -0.936 55.127 56.048 0.025 0.000 1.198 204 H CB 1.410 31.196 29.762 0.039 0.000 1.521 204 H HN 0.456 nan 8.280 nan 0.000 0.514 205 L N 5.158 126.475 121.223 0.157 0.000 2.281 205 L HA 0.281 4.621 4.340 -0.000 0.000 0.285 205 L C -0.591 176.273 176.870 -0.011 0.000 1.074 205 L CA -0.346 54.503 54.840 0.016 0.000 0.817 205 L CB 0.562 42.714 42.059 0.155 0.000 1.168 205 L HN 0.389 nan 8.230 nan 0.000 0.434 206 L N 4.705 125.789 121.223 -0.232 0.000 2.305 206 L HA 0.531 4.871 4.340 -0.000 0.000 0.284 206 L C -0.948 175.758 176.870 -0.274 0.000 1.013 206 L CA -0.552 54.192 54.840 -0.160 0.000 0.819 206 L CB 1.078 42.866 42.059 -0.451 0.000 1.227 206 L HN 0.423 nan 8.230 nan 0.000 0.417 207 Y N 0.635 121.076 120.300 0.234 0.000 2.609 207 Y HA 0.709 5.258 4.550 -0.000 0.000 0.342 207 Y C 0.148 176.232 175.900 0.305 0.000 1.058 207 Y CA -0.724 57.528 58.100 0.253 0.000 1.055 207 Y CB 2.563 41.211 38.460 0.314 0.000 1.292 207 Y HN 0.610 nan 8.280 nan 0.000 0.476 208 S N -0.197 115.787 115.700 0.472 0.000 2.615 208 S HA 0.807 5.277 4.470 -0.000 0.000 0.269 208 S C -1.929 172.946 174.600 0.459 0.000 1.161 208 S CA -0.895 57.502 58.200 0.329 0.000 0.817 208 S CB 2.038 65.472 63.200 0.390 0.000 1.131 208 S HN 0.999 nan 8.310 nan 0.000 0.467 209 W N -0.556 120.907 121.300 0.272 0.000 3.057 209 W HA 0.841 5.500 4.660 -0.000 0.000 0.328 209 W C -0.634 176.080 176.519 0.326 0.000 1.232 209 W CA -0.338 57.190 57.345 0.305 0.000 1.187 209 W CB 0.474 30.175 29.460 0.402 0.000 1.417 209 W HN 1.278 nan 8.180 nan 0.000 0.569 210 G N -0.420 108.780 108.800 0.666 0.000 2.645 210 G HA2 0.660 4.620 3.960 -0.000 0.000 0.292 210 G HA3 0.660 4.620 3.960 -0.000 0.000 0.292 210 G C -1.405 173.839 174.900 0.572 0.000 1.415 210 G CA -0.306 45.109 45.100 0.526 0.000 0.785 210 G HN 1.250 nan 8.290 nan 0.000 0.483 211 G N -1.050 108.033 108.800 0.473 0.000 2.513 211 G HA2 0.560 4.520 3.960 -0.000 0.000 0.317 211 G HA3 0.560 4.520 3.960 -0.000 0.000 0.317 211 G C 0.086 175.112 174.900 0.210 0.000 1.277 211 G CA 0.085 45.409 45.100 0.373 0.000 0.955 211 G HN 1.145 nan 8.290 nan 0.000 0.484 212 T N -0.641 113.961 114.554 0.079 0.000 3.316 212 T HA 0.469 4.819 4.350 -0.000 0.000 0.253 212 T C 1.589 176.302 174.700 0.023 0.000 0.995 212 T CA 0.442 62.566 62.100 0.041 0.000 1.031 212 T CB 1.032 69.893 68.868 -0.011 0.000 1.125 212 T HN 0.655 nan 8.240 nan 0.000 0.539 213 A N 1.676 124.550 122.820 0.089 0.000 1.940 213 A HA 0.147 4.466 4.320 -0.000 0.000 0.219 213 A C 1.081 178.718 177.584 0.088 0.000 1.176 213 A CA 0.676 52.781 52.037 0.114 0.000 0.631 213 A CB -0.405 18.703 19.000 0.180 0.000 0.814 213 A HN 0.634 nan 8.150 nan 0.000 0.446 214 I N 1.038 121.649 120.570 0.068 0.000 2.312 214 I HA 0.288 4.458 4.170 -0.000 0.000 0.291 214 I C -0.394 175.742 176.117 0.031 0.000 1.031 214 I CA -0.159 61.168 61.300 0.044 0.000 1.293 214 I CB 0.568 38.584 38.000 0.027 0.000 1.403 214 I HN 0.257 nan 8.210 nan 0.000 0.484 215 Q N 7.855 127.672 119.800 0.028 0.000 2.337 215 Q HA 0.471 4.811 4.340 -0.000 0.000 0.266 215 Q C -2.392 173.616 176.000 0.014 0.000 1.023 215 Q CA -1.857 53.958 55.803 0.021 0.000 0.829 215 Q CB 2.607 31.362 28.738 0.027 0.000 1.306 215 Q HN 0.358 nan 8.270 nan 0.000 0.449 216 P HA 0.019 nan 4.420 nan 0.000 0.271 216 P C -0.215 177.089 177.300 0.007 0.000 1.216 216 P CA 0.213 63.317 63.100 0.006 0.000 0.776 216 P CB 1.108 32.810 31.700 0.004 0.000 0.881 217 T N -0.059 114.498 114.554 0.005 0.000 2.482 217 T HA 0.358 4.708 4.350 -0.000 0.000 0.211 217 T C 0.600 175.302 174.700 0.004 0.000 0.922 217 T CA -0.346 61.758 62.100 0.006 0.000 1.141 217 T CB -0.498 68.374 68.868 0.007 0.000 2.503 217 T HN 0.352 nan 8.240 nan 0.000 0.487 218 S N 1.014 116.716 115.700 0.004 0.000 2.669 218 S HA 0.596 5.065 4.470 -0.000 0.000 0.270 218 S C -0.471 174.131 174.600 0.002 0.000 1.225 218 S CA -0.777 57.425 58.200 0.003 0.000 0.991 218 S CB 0.775 63.977 63.200 0.003 0.000 0.987 218 S HN 0.771 nan 8.310 nan 0.000 0.552 219 T N 1.659 116.214 114.554 0.002 0.000 2.812 219 T HA 0.630 4.979 4.350 -0.000 0.000 0.282 219 T C -0.500 174.202 174.700 0.003 0.000 0.990 219 T CA -0.681 61.420 62.100 0.002 0.000 0.960 219 T CB 1.000 69.869 68.868 0.002 0.000 0.948 219 T HN 0.664 nan 8.240 nan 0.000 0.438 220 V N 1.431 121.346 119.914 0.002 0.000 2.841 220 V HA 0.575 4.695 4.120 -0.000 0.000 0.310 220 V C 0.432 176.528 176.094 0.003 0.000 1.090 220 V CA -1.548 60.754 62.300 0.003 0.000 0.930 220 V CB 1.359 33.184 31.823 0.003 0.000 1.014 220 V HN 0.902 nan 8.190 nan 0.000 0.425 221 L N 2.752 123.977 121.223 0.004 0.000 3.905 221 L HA -0.305 4.035 4.340 -0.000 0.000 0.437 221 L C 1.629 178.502 176.870 0.005 0.000 1.152 221 L CA 1.062 55.905 54.840 0.005 0.000 0.935 221 L CB -1.746 40.316 42.059 0.005 0.000 1.841 221 L HN 1.721 nan 8.230 nan 0.000 0.998 222 G N -2.186 106.617 108.800 0.005 0.000 2.336 222 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.233 222 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.233 222 G C 0.243 175.145 174.900 0.003 0.000 1.053 222 G CA 0.041 45.144 45.100 0.005 0.000 0.625 222 G HN 0.223 nan 8.290 nan 0.000 0.511 223 V N 2.795 122.710 119.914 0.002 0.000 2.530 223 V HA 0.529 4.649 4.120 -0.000 0.000 0.282 223 V C 0.702 176.795 176.094 -0.002 0.000 1.048 223 V CA 0.550 62.849 62.300 -0.001 0.000 0.997 223 V CB 1.411 33.234 31.823 -0.001 0.000 0.987 223 V HN 0.391 nan 8.190 nan 0.000 0.477 224 T N 4.353 118.904 114.554 -0.005 0.000 2.837 224 T HA 0.560 4.910 4.350 -0.000 0.000 0.285 224 T C 0.556 175.251 174.700 -0.008 0.000 0.984 224 T CA -0.109 61.988 62.100 -0.005 0.000 1.049 224 T CB 1.553 70.418 68.868 -0.005 0.000 0.947 224 T HN 0.897 nan 8.240 nan 0.000 0.472 225 G N 0.873 109.670 108.800 -0.004 0.000 2.543 225 G HA2 0.719 4.679 3.960 -0.000 0.000 0.290 225 G HA3 0.719 4.679 3.960 -0.000 0.000 0.290 225 G C -0.874 174.023 174.900 -0.004 0.000 1.310 225 G CA -0.579 44.518 45.100 -0.005 0.000 1.025 225 G HN 1.022 nan 8.290 nan 0.000 0.502 226 A N -1.209 121.610 122.820 -0.003 0.000 2.606 226 A HA 0.874 5.194 4.320 -0.000 0.000 0.293 226 A C -0.414 177.174 177.584 0.007 0.000 1.082 226 A CA -0.197 51.840 52.037 0.000 0.000 0.685 226 A CB 1.530 20.526 19.000 -0.007 0.000 1.284 226 A HN 1.526 nan 8.150 nan 0.000 0.408 227 T N -0.773 113.790 114.554 0.015 0.000 2.912 227 T HA 0.600 4.950 4.350 -0.000 0.000 0.299 227 T C -1.410 173.311 174.700 0.035 0.000 1.052 227 T CA -0.626 61.488 62.100 0.023 0.000 0.996 227 T CB 1.819 70.702 68.868 0.026 0.000 1.070 227 T HN 0.566 nan 8.240 nan 0.000 0.465 228 D N 1.737 122.160 120.400 0.039 0.000 2.277 228 D HA 0.273 4.913 4.640 -0.000 0.000 0.249 228 D C 1.015 177.360 176.300 0.075 0.000 1.134 228 D CA -0.196 53.839 54.000 0.058 0.000 0.863 228 D CB 1.634 42.464 40.800 0.049 0.000 1.143 228 D HN 0.773 nan 8.370 nan 0.000 0.458 229 T N -0.587 114.037 114.554 0.116 0.000 3.134 229 T HA 0.046 4.396 4.350 -0.000 0.000 0.260 229 T C 1.371 176.167 174.700 0.161 0.000 1.027 229 T CA 0.203 62.390 62.100 0.146 0.000 0.913 229 T CB -0.102 68.899 68.868 0.222 0.000 1.046 229 T HN 0.223 nan 8.240 nan 0.000 0.553 230 S N 1.184 116.976 115.700 0.155 0.000 2.470 230 S HA 0.100 4.569 4.470 -0.000 0.000 0.222 230 S C 1.158 175.803 174.600 0.074 0.000 1.024 230 S CA 0.137 58.431 58.200 0.157 0.000 0.931 230 S CB -0.646 62.684 63.200 0.217 0.000 0.791 230 S HN 0.702 nan 8.310 nan 0.000 0.513 231 T N -0.159 114.428 114.554 0.055 0.000 2.902 231 T HA 0.707 5.057 4.350 -0.000 0.000 0.280 231 T C 0.535 175.241 174.700 0.010 0.000 0.992 231 T CA -0.340 61.777 62.100 0.030 0.000 1.015 231 T CB 1.204 70.088 68.868 0.028 0.000 1.044 231 T HN 0.328 nan 8.240 nan 0.000 0.520 232 G N -0.087 108.716 108.800 0.004 0.000 2.522 232 G HA2 0.445 4.405 3.960 -0.000 0.000 0.304 232 G HA3 0.445 4.405 3.960 -0.000 0.000 0.304 232 G C 0.934 175.834 174.900 0.001 0.000 1.210 232 G CA -0.525 44.573 45.100 -0.003 0.000 0.960 232 G HN 0.739 nan 8.290 nan 0.000 0.497 233 T N -0.113 114.440 114.554 -0.001 0.000 2.624 233 T HA -0.120 4.229 4.350 -0.000 0.000 0.268 233 T C 1.038 175.739 174.700 0.002 0.000 1.041 233 T CA 0.984 63.084 62.100 0.001 0.000 1.159 233 T CB -0.292 68.575 68.868 -0.001 0.000 0.863 233 T HN 0.112 nan 8.240 nan 0.000 0.434 234 L N 1.418 122.641 121.223 0.000 0.000 2.322 234 L HA 0.506 4.845 4.340 -0.000 0.000 0.281 234 L C -0.678 176.192 176.870 0.001 0.000 1.014 234 L CA -0.675 54.165 54.840 0.000 0.000 0.815 234 L CB 1.620 43.678 42.059 -0.001 0.000 1.247 234 L HN 0.145 nan 8.230 nan 0.000 0.421 235 D N 1.754 122.154 120.400 0.001 0.000 2.855 235 D HA 0.163 4.803 4.640 -0.000 0.000 0.241 235 D C 0.839 177.138 176.300 -0.001 0.000 1.277 235 D CA -0.449 53.553 54.000 0.002 0.000 0.918 235 D CB 2.599 43.402 40.800 0.006 0.000 1.462 235 D HN 0.268 nan 8.370 nan 0.000 0.559 236 V N 3.114 123.027 119.914 -0.003 0.000 2.357 236 V HA -0.324 3.796 4.120 -0.000 0.000 0.257 236 V C 2.502 178.590 176.094 -0.011 0.000 1.082 236 V CA 2.302 64.597 62.300 -0.007 0.000 1.078 236 V CB -1.335 30.483 31.823 -0.008 0.000 0.663 236 V HN 0.641 nan 8.190 nan 0.000 0.455 237 A N 0.800 123.614 122.820 -0.009 0.000 2.024 237 A HA -0.259 4.061 4.320 -0.000 0.000 0.220 237 A C 2.011 179.586 177.584 -0.015 0.000 1.164 237 A CA 2.272 54.300 52.037 -0.015 0.000 0.643 237 A CB -0.972 18.024 19.000 -0.005 0.000 0.806 237 A HN 0.713 nan 8.150 nan 0.000 0.451 238 N N -0.500 118.195 118.700 -0.008 0.000 2.331 238 N HA -0.050 4.690 4.740 -0.000 0.000 0.180 238 N C 1.382 176.885 175.510 -0.013 0.000 1.019 238 N CA 1.420 54.465 53.050 -0.008 0.000 0.881 238 N CB -0.036 38.450 38.487 -0.002 0.000 0.972 238 N HN 0.387 nan 8.380 nan 0.000 0.435 239 V N -0.477 119.429 119.914 -0.015 0.000 2.436 239 V HA -0.073 4.047 4.120 -0.000 0.000 0.240 239 V C 2.412 178.491 176.094 -0.025 0.000 1.040 239 V CA 1.699 63.989 62.300 -0.017 0.000 1.052 239 V CB -1.240 30.575 31.823 -0.014 0.000 0.707 239 V HN 0.384 nan 8.190 nan 0.000 0.469 240 T N -1.738 112.800 114.554 -0.028 0.000 2.881 240 T HA -0.136 4.213 4.350 -0.000 0.000 0.270 240 T C 0.690 175.357 174.700 -0.054 0.000 1.068 240 T CA 1.495 63.572 62.100 -0.038 0.000 1.131 240 T CB -0.219 68.627 68.868 -0.037 0.000 0.871 240 T HN 0.441 nan 8.240 nan 0.000 0.479 241 D N 1.884 122.253 120.400 -0.053 0.000 2.469 241 D HA 0.292 4.932 4.640 -0.000 0.000 0.251 241 D C -1.778 174.490 176.300 -0.052 0.000 1.173 241 D CA -2.630 51.330 54.000 -0.068 0.000 0.882 241 D CB 2.259 43.013 40.800 -0.077 0.000 1.129 241 D HN -0.026 nan 8.370 nan 0.000 0.549 242 P HA -0.140 nan 4.420 nan 0.000 0.220 242 P C 1.068 178.343 177.300 -0.041 0.000 1.148 242 P CA 0.702 63.776 63.100 -0.043 0.000 0.803 242 P CB 0.291 31.963 31.700 -0.046 0.000 0.782 243 S N -1.307 114.360 115.700 -0.054 0.000 2.481 243 S HA -0.079 4.391 4.470 -0.000 0.000 0.231 243 S C 1.873 176.461 174.600 -0.019 0.000 0.996 243 S CA 1.330 59.506 58.200 -0.040 0.000 0.942 243 S CB -1.742 61.423 63.200 -0.058 0.000 0.768 243 S HN 0.107 nan 8.310 nan 0.000 0.520 244 T N 3.450 117.992 114.554 -0.021 0.000 2.622 244 T HA 0.006 4.356 4.350 -0.000 0.000 0.266 244 T C 1.682 176.384 174.700 0.003 0.000 1.047 244 T CA 1.707 63.805 62.100 -0.002 0.000 1.159 244 T CB -0.557 68.309 68.868 -0.004 0.000 0.863 244 T HN 0.331 nan 8.240 nan 0.000 0.422 245 L N 0.492 121.713 121.223 -0.003 0.000 2.156 245 L HA 0.044 4.383 4.340 -0.000 0.000 0.208 245 L C 3.049 179.914 176.870 -0.008 0.000 1.095 245 L CA 0.783 55.621 54.840 -0.003 0.000 0.770 245 L CB -0.701 41.357 42.059 -0.002 0.000 0.914 245 L HN 0.261 nan 8.230 nan 0.000 0.439 246 A N 0.499 123.314 122.820 -0.008 0.000 1.883 246 A HA -0.181 4.138 4.320 -0.000 0.000 0.217 246 A C 2.177 179.742 177.584 -0.032 0.000 1.186 246 A CA 1.499 53.531 52.037 -0.008 0.000 0.624 246 A CB -0.671 18.329 19.000 0.001 0.000 0.822 246 A HN 0.377 nan 8.150 nan 0.000 0.444 247 L N -0.892 120.318 121.223 -0.021 0.000 2.395 247 L HA -0.057 4.283 4.340 -0.000 0.000 0.218 247 L C 2.377 179.217 176.870 -0.050 0.000 1.130 247 L CA 0.365 55.181 54.840 -0.040 0.000 0.826 247 L CB -0.319 41.750 42.059 0.016 0.000 0.941 247 L HN 0.453 nan 8.230 nan 0.000 0.451 248 L N 0.212 121.419 121.223 -0.026 0.000 2.093 248 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 248 L C 2.591 179.431 176.870 -0.050 0.000 1.085 248 L CA 1.918 56.743 54.840 -0.024 0.000 0.755 248 L CB -0.641 41.416 42.059 -0.005 0.000 0.904 248 L HN 0.112 nan 8.230 nan 0.000 0.435 249 A N -0.769 122.017 122.820 -0.056 0.000 1.858 249 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 249 A C 2.355 179.862 177.584 -0.128 0.000 1.190 249 A CA 2.538 54.536 52.037 -0.065 0.000 0.617 249 A CB -1.432 17.547 19.000 -0.035 0.000 0.827 249 A HN 0.608 nan 8.150 nan 0.000 0.443 250 T N -2.242 112.171 114.554 -0.235 0.000 2.708 250 T HA -0.033 4.317 4.350 -0.000 0.000 0.266 250 T C 1.970 176.499 174.700 -0.284 0.000 1.037 250 T CA 1.686 63.490 62.100 -0.494 0.000 1.146 250 T CB -1.239 67.030 68.868 -0.999 0.000 0.865 250 T HN 0.499 nan 8.240 nan 0.000 0.435 251 G N 1.403 110.086 108.800 -0.194 0.000 2.475 251 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.220 251 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.220 251 G C 1.873 176.730 174.900 -0.073 0.000 1.125 251 G CA 0.969 46.008 45.100 -0.102 0.000 0.755 251 G HN 0.792 nan 8.290 nan 0.000 0.565 252 A N -0.082 122.691 122.820 -0.078 0.000 1.929 252 A HA 0.189 4.509 4.320 -0.000 0.000 0.216 252 A C 2.587 180.119 177.584 -0.088 0.000 1.176 252 A CA 1.533 53.532 52.037 -0.064 0.000 0.628 252 A CB -0.429 18.538 19.000 -0.055 0.000 0.816 252 A HN 0.234 nan 8.150 nan 0.000 0.444 253 V N 0.090 119.923 119.914 -0.135 0.000 2.261 253 V HA -0.355 3.765 4.120 -0.000 0.000 0.246 253 V C 2.645 178.660 176.094 -0.131 0.000 1.047 253 V CA 2.387 64.554 62.300 -0.221 0.000 1.015 253 V CB -0.740 30.842 31.823 -0.403 0.000 0.642 253 V HN 0.588 nan 8.190 nan 0.000 0.446 254 M N -0.903 118.661 119.600 -0.060 0.000 2.106 254 M HA -0.242 4.237 4.480 -0.000 0.000 0.259 254 M C 2.175 178.463 176.300 -0.020 0.000 1.068 254 M CA 2.117 57.409 55.300 -0.014 0.000 1.100 254 M CB -0.560 32.041 32.600 0.001 0.000 1.351 254 M HN 0.273 nan 8.290 nan 0.000 0.404 255 I N 0.150 120.703 120.570 -0.028 0.000 2.361 255 I HA -0.295 3.875 4.170 -0.000 0.000 0.251 255 I C 1.662 177.768 176.117 -0.018 0.000 1.133 255 I CA 1.011 62.300 61.300 -0.018 0.000 1.413 255 I CB -0.435 37.554 38.000 -0.018 0.000 1.073 255 I HN 0.366 nan 8.210 nan 0.000 0.424 256 N N 0.979 119.659 118.700 -0.033 0.000 2.461 256 N HA 0.018 4.758 4.740 -0.000 0.000 0.188 256 N C 0.750 176.249 175.510 -0.017 0.000 1.134 256 N CA 0.449 53.483 53.050 -0.027 0.000 0.878 256 N CB 0.199 38.662 38.487 -0.040 0.000 0.972 256 N HN 0.379 nan 8.380 nan 0.000 0.456 257 R N 0.318 120.809 120.500 -0.015 0.000 2.633 257 R HA 0.307 4.647 4.340 -0.000 0.000 0.348 257 R C 0.406 176.710 176.300 0.007 0.000 1.100 257 R CA -0.053 56.048 56.100 0.003 0.000 1.068 257 R CB 0.524 30.829 30.300 0.010 0.000 1.351 257 R HN -0.017 nan 8.270 nan 0.000 0.575 258 A N 0.727 123.550 122.820 0.004 0.000 2.826 258 A HA -0.282 4.038 4.320 -0.000 0.000 0.274 258 A C 1.686 179.277 177.584 0.012 0.000 1.443 258 A CA 1.205 53.247 52.037 0.008 0.000 0.833 258 A CB -2.202 16.805 19.000 0.011 0.000 1.023 258 A HN 0.603 nan 8.150 nan 0.000 0.600 259 S N -1.650 114.056 115.700 0.010 0.000 2.335 259 S HA 0.322 4.792 4.470 -0.000 0.000 0.216 259 S C 2.450 177.060 174.600 0.016 0.000 1.032 259 S CA 1.723 59.932 58.200 0.015 0.000 1.000 259 S CB -0.614 62.594 63.200 0.013 0.000 0.928 259 S HN 2.560 nan 8.310 nan 0.000 0.434 260 G N 0.079 108.886 108.800 0.012 0.000 2.163 260 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.213 260 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.213 260 G C -0.118 174.790 174.900 0.014 0.000 0.991 260 G CA 0.002 45.109 45.100 0.012 0.000 0.653 260 G HN 0.797 nan 8.290 nan 0.000 0.518 261 Q N -0.496 119.314 119.800 0.017 0.000 3.375 261 Q HA 0.197 4.537 4.340 -0.000 0.000 0.152 261 Q C -1.232 174.787 176.000 0.032 0.000 0.990 261 Q CA 0.012 55.828 55.803 0.021 0.000 1.223 261 Q CB 0.239 28.988 28.738 0.018 0.000 1.816 261 Q HN 0.757 nan 8.270 nan 0.000 0.592 262 N N 0.520 119.244 118.700 0.039 0.000 3.116 262 N HA 0.206 4.945 4.740 -0.000 0.000 0.244 262 N C -0.817 174.739 175.510 0.077 0.000 1.485 262 N CA -0.476 52.605 53.050 0.052 0.000 0.884 262 N CB 0.783 39.284 38.487 0.023 0.000 1.415 262 N HN 0.493 nan 8.380 nan 0.000 0.524 263 D N -2.005 118.458 120.400 0.105 0.000 2.328 263 D HA 0.237 4.877 4.640 -0.000 0.000 0.221 263 D C 1.189 177.543 176.300 0.089 0.000 1.072 263 D CA 0.655 54.747 54.000 0.153 0.000 0.850 263 D CB -0.231 40.728 40.800 0.265 0.000 0.922 263 D HN 1.017 nan 8.370 nan 0.000 0.516 264 G N -0.465 108.341 108.800 0.010 0.000 2.195 264 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.224 264 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.224 264 G C 0.487 175.283 174.900 -0.172 0.000 0.990 264 G CA 0.324 45.382 45.100 -0.070 0.000 0.639 264 G HN 0.380 nan 8.290 nan 0.000 0.514 265 L N -0.796 120.324 121.223 -0.171 0.000 2.753 265 L HA 0.580 4.919 4.340 -0.000 0.000 0.238 265 L C 0.430 177.183 176.870 -0.195 0.000 1.028 265 L CA 0.645 55.320 54.840 -0.275 0.000 0.966 265 L CB 1.286 42.995 42.059 -0.582 0.000 1.681 265 L HN 0.102 nan 8.230 nan 0.000 0.511 266 V N 0.508 120.336 119.914 -0.144 0.000 2.555 266 V HA 0.564 4.684 4.120 -0.000 0.000 0.302 266 V C -0.012 176.092 176.094 0.017 0.000 1.038 266 V CA -0.466 61.801 62.300 -0.054 0.000 0.887 266 V CB 1.593 33.406 31.823 -0.016 0.000 0.991 266 V HN 0.320 nan 8.190 nan 0.000 0.434 267 S N 4.785 120.502 115.700 0.030 0.000 2.672 267 S HA 0.407 4.877 4.470 -0.000 0.000 0.276 267 S C 1.077 175.720 174.600 0.072 0.000 1.207 267 S CA -0.492 57.736 58.200 0.046 0.000 1.002 267 S CB 1.466 64.688 63.200 0.038 0.000 0.998 267 S HN 0.707 nan 8.310 nan 0.000 0.542 268 R N -0.079 120.464 120.500 0.072 0.000 2.096 268 R HA -0.133 4.206 4.340 -0.000 0.000 0.240 268 R C 2.090 178.445 176.300 0.092 0.000 1.139 268 R CA 2.213 58.364 56.100 0.084 0.000 0.952 268 R CB -1.269 29.066 30.300 0.059 0.000 0.854 268 R HN 0.849 nan 8.270 nan 0.000 0.436 269 c N -0.395 118.250 118.600 0.075 0.000 2.429 269 c HA -0.040 4.530 4.570 -0.000 0.000 0.277 269 c C 3.044 177.197 174.090 0.104 0.000 1.262 269 c CA 1.222 57.599 56.329 0.080 0.000 1.733 269 c CB -0.906 41.641 42.510 0.061 0.000 2.010 269 c HN 0.609 nan 8.230 nan 0.000 0.483 270 S N 1.084 116.846 115.700 0.102 0.000 2.423 270 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 270 S C 2.086 176.800 174.600 0.190 0.000 1.014 270 S CA 1.745 60.020 58.200 0.125 0.000 0.965 270 S CB -0.343 62.905 63.200 0.080 0.000 0.785 270 S HN 0.793 nan 8.310 nan 0.000 0.495 271 S N 1.076 116.883 115.700 0.177 0.000 2.428 271 S HA 0.111 4.581 4.470 -0.000 0.000 0.230 271 S C 0.670 175.472 174.600 0.337 0.000 1.014 271 S CA 0.056 58.392 58.200 0.226 0.000 0.957 271 S CB -0.830 62.482 63.200 0.186 0.000 0.784 271 S HN 0.504 nan 8.310 nan 0.000 0.499 272 L N 1.989 123.367 121.223 0.258 0.000 2.462 272 L HA 0.437 4.777 4.340 -0.000 0.000 0.272 272 L C -0.404 176.600 176.870 0.223 0.000 1.166 272 L CA -0.171 54.802 54.840 0.220 0.000 0.880 272 L CB -0.102 42.040 42.059 0.138 0.000 1.142 272 L HN 0.364 nan 8.230 nan 0.000 0.473 273 F N 2.713 122.672 119.950 0.015 0.000 2.622 273 F HA 0.597 5.124 4.527 -0.000 0.000 0.318 273 F C 0.518 176.319 175.800 0.002 0.000 1.135 273 F CA 0.336 58.276 58.000 -0.101 0.000 1.015 273 F CB 1.226 40.087 39.000 -0.233 0.000 1.275 273 F HN 0.681 nan 8.300 nan 0.000 0.457 274 G N 4.605 113.020 108.800 -0.641 0.000 2.574 274 G HA2 -0.337 3.622 3.960 -0.000 0.000 0.286 274 G HA3 -0.337 3.622 3.960 -0.000 0.000 0.286 274 G C -0.400 174.389 174.900 -0.184 0.000 1.212 274 G CA 0.361 45.151 45.100 -0.517 0.000 0.979 274 G HN 0.983 nan 8.290 nan 0.000 0.557 275 Q N 0.061 119.785 119.800 -0.126 0.000 2.361 275 Q HA 0.509 4.849 4.340 -0.000 0.000 0.250 275 Q C -0.078 176.046 176.000 0.208 0.000 1.023 275 Q CA -0.601 55.215 55.803 0.021 0.000 0.915 275 Q CB 0.848 29.573 28.738 -0.022 0.000 1.238 275 Q HN 0.536 nan 8.270 nan 0.000 0.451 276 V N 6.889 126.911 119.914 0.180 0.000 2.405 276 V HA -0.016 4.104 4.120 -0.000 0.000 0.264 276 V C 1.337 177.586 176.094 0.257 0.000 1.048 276 V CA -0.164 62.283 62.300 0.244 0.000 0.966 276 V CB 0.547 32.474 31.823 0.173 0.000 1.015 276 V HN 0.892 nan 8.190 nan 0.000 0.477 277 I N 2.999 123.788 120.570 0.365 0.000 2.233 277 I HA -0.003 4.167 4.170 -0.000 0.000 0.243 277 I C 1.067 177.271 176.117 0.145 0.000 1.093 277 I CA 1.392 62.864 61.300 0.287 0.000 1.380 277 I CB -0.169 38.039 38.000 0.347 0.000 1.067 277 I HN 0.723 nan 8.210 nan 0.000 0.413 278 S N -1.000 114.802 115.700 0.170 0.000 2.608 278 S HA 0.272 4.742 4.470 -0.000 0.000 0.285 278 S C 0.129 174.737 174.600 0.013 0.000 1.108 278 S CA -0.107 58.046 58.200 -0.078 0.000 0.858 278 S CB 1.091 63.983 63.200 -0.513 0.000 1.077 278 S HN 0.274 nan 8.310 nan 0.000 0.450 279 T N 0.149 114.666 114.554 -0.062 0.000 3.182 279 T HA 0.266 4.615 4.350 -0.000 0.000 0.277 279 T C 0.813 175.426 174.700 -0.145 0.000 1.013 279 T CA 0.116 62.228 62.100 0.021 0.000 0.900 279 T CB 0.073 68.985 68.868 0.074 0.000 1.098 279 T HN 0.349 nan 8.240 nan 0.000 0.543 280 S N 0.565 116.030 115.700 -0.393 0.000 2.593 280 S HA 0.211 4.680 4.470 -0.000 0.000 0.217 280 S C -0.123 174.120 174.600 -0.594 0.000 0.966 280 S CA -0.506 57.429 58.200 -0.441 0.000 0.914 280 S CB -0.509 62.446 63.200 -0.408 0.000 0.776 280 S HN 0.576 nan 8.310 nan 0.000 0.523 281 Y N 2.285 122.302 120.300 -0.473 0.000 2.526 281 Y HA 0.093 4.643 4.550 -0.000 0.000 0.330 281 Y C 0.834 176.349 175.900 -0.641 0.000 1.156 281 Y CA -0.643 56.983 58.100 -0.790 0.000 1.419 281 Y CB -0.289 37.343 38.460 -1.381 0.000 1.250 281 Y HN 0.217 nan 8.280 nan 0.000 0.540 282 H N 2.458 121.396 119.070 -0.220 0.000 3.195 282 H HA 0.057 4.613 4.556 -0.000 0.000 0.241 282 H C -1.027 174.413 175.328 0.187 0.000 1.823 282 H CA -0.070 55.973 56.048 -0.010 0.000 1.466 282 H CB -0.522 29.249 29.762 0.016 0.000 1.819 282 H HN 0.393 nan 8.280 nan 0.000 0.575 283 W N 1.525 122.928 121.300 0.171 0.000 2.819 283 W HA 0.210 4.869 4.660 -0.000 0.000 0.337 283 W C -0.039 176.547 176.519 0.113 0.000 1.077 283 W CA -1.378 56.047 57.345 0.133 0.000 1.226 283 W CB 0.802 30.341 29.460 0.132 0.000 1.419 283 W HN 0.383 nan 8.180 nan 0.000 0.502 284 N N -0.502 118.384 118.700 0.310 0.000 2.530 284 N HA 0.145 4.885 4.740 -0.000 0.000 0.283 284 N C 0.766 176.405 175.510 0.215 0.000 1.238 284 N CA -0.307 52.872 53.050 0.216 0.000 0.971 284 N CB 0.268 38.834 38.487 0.133 0.000 1.195 284 N HN 0.428 nan 8.380 nan 0.000 0.583 285 H N -1.005 118.118 119.070 0.090 0.000 2.457 285 H HA 0.105 4.661 4.556 -0.000 0.000 0.297 285 H C 1.079 176.450 175.328 0.072 0.000 1.092 285 H CA 1.674 57.785 56.048 0.106 0.000 1.309 285 H CB 0.046 29.859 29.762 0.085 0.000 1.382 285 H HN 0.493 nan 8.280 nan 0.000 0.535 286 L N -0.958 120.235 121.223 -0.051 0.000 2.463 286 L HA 0.006 4.346 4.340 -0.000 0.000 0.219 286 L C 1.575 178.231 176.870 -0.358 0.000 1.088 286 L CA 0.324 55.006 54.840 -0.264 0.000 0.849 286 L CB -0.006 41.927 42.059 -0.210 0.000 1.012 286 L HN 0.157 nan 8.230 nan 0.000 0.468 287 D N 1.014 121.249 120.400 -0.276 0.000 2.182 287 D HA -0.200 4.440 4.640 -0.000 0.000 0.201 287 D C 1.855 177.673 176.300 -0.804 0.000 0.986 287 D CA 1.118 54.846 54.000 -0.453 0.000 0.847 287 D CB 0.072 40.671 40.800 -0.336 0.000 0.942 287 D HN 0.388 nan 8.370 nan 0.000 0.467 288 E N 0.079 119.889 120.200 -0.649 0.000 2.130 288 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 288 E C 1.577 177.797 176.600 -0.633 0.000 0.998 288 E CA 0.825 56.847 56.400 -0.630 0.000 0.806 288 E CB -0.098 29.485 29.700 -0.195 0.000 0.738 288 E HN 0.501 nan 8.360 nan 0.000 0.459 289 I N -2.005 118.111 120.570 -0.758 0.000 3.816 289 I HA 0.296 4.466 4.170 -0.000 0.000 0.334 289 I C 0.009 175.840 176.117 -0.476 0.000 1.551 289 I CA -0.586 60.258 61.300 -0.759 0.000 1.153 289 I CB 0.082 37.275 38.000 -1.346 0.000 1.197 289 I HN -0.134 nan 8.210 nan 0.000 0.439 290 N N 2.058 120.504 118.700 -0.424 0.000 2.738 290 N HA -0.250 4.490 4.740 -0.000 0.000 0.249 290 N C -0.300 175.042 175.510 -0.280 0.000 1.047 290 N CA 0.871 53.755 53.050 -0.276 0.000 0.707 290 N CB -0.779 37.658 38.487 -0.083 0.000 0.937 290 N HN 0.747 nan 8.380 nan 0.000 0.545 291 Q N 0.579 120.155 119.800 -0.373 0.000 2.348 291 Q HA 0.787 5.127 4.340 -0.000 0.000 0.271 291 Q C -0.212 175.584 176.000 -0.340 0.000 1.067 291 Q CA -0.608 54.953 55.803 -0.402 0.000 0.839 291 Q CB 0.950 29.399 28.738 -0.481 0.000 1.354 291 Q HN 0.263 nan 8.270 nan 0.000 0.447 292 L N 4.515 125.499 121.223 -0.398 0.000 2.411 292 L HA -0.188 4.152 4.340 -0.000 0.000 0.718 292 L C -0.750 175.859 176.870 -0.436 0.000 1.181 292 L CA -0.086 54.538 54.840 -0.360 0.000 1.407 292 L CB -1.089 40.828 42.059 -0.238 0.000 2.162 292 L HN 0.923 nan 8.230 nan 0.000 0.965 293 L N 0.562 121.325 121.223 -0.766 0.000 3.762 293 L HA -0.300 4.039 4.340 -0.000 0.000 0.460 293 L C 1.465 177.912 176.870 -0.705 0.000 1.255 293 L CA 1.044 55.161 54.840 -1.205 0.000 0.783 293 L CB -1.979 39.733 42.059 -0.578 0.000 1.600 293 L HN 1.031 nan 8.230 nan 0.000 0.862 294 G N -1.440 107.028 108.800 -0.552 0.000 2.189 294 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.267 294 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.267 294 G C 0.252 175.074 174.900 -0.131 0.000 0.975 294 G CA 0.147 45.148 45.100 -0.165 0.000 0.644 294 G HN 0.406 nan 8.290 nan 0.000 0.537 295 V N 0.536 120.351 119.914 -0.165 0.000 2.530 295 V HA 0.645 4.765 4.120 -0.000 0.000 0.282 295 V C 0.776 176.818 176.094 -0.087 0.000 1.048 295 V CA 0.101 62.339 62.300 -0.103 0.000 0.997 295 V CB 1.139 32.901 31.823 -0.102 0.000 0.987 295 V HN 0.475 nan 8.190 nan 0.000 0.477 296 R N 2.276 122.753 120.500 -0.039 0.000 2.837 296 R HA 0.663 5.003 4.340 -0.000 0.000 0.271 296 R C 0.345 176.663 176.300 0.030 0.000 0.993 296 R CA -0.359 55.741 56.100 0.000 0.000 0.931 296 R CB 1.683 32.002 30.300 0.033 0.000 1.206 296 R HN 0.872 nan 8.270 nan 0.000 0.474 297 G N -0.101 108.736 108.800 0.062 0.000 2.684 297 G HA2 0.300 4.260 3.960 -0.000 0.000 0.255 297 G HA3 0.300 4.260 3.960 -0.000 0.000 0.255 297 G C 0.736 175.670 174.900 0.057 0.000 1.219 297 G CA 0.074 45.208 45.100 0.057 0.000 0.901 297 G HN 0.647 nan 8.290 nan 0.000 0.548 298 A N -0.088 122.751 122.820 0.032 0.000 2.019 298 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 298 A C 1.883 179.471 177.584 0.007 0.000 1.164 298 A CA 1.542 53.589 52.037 0.015 0.000 0.644 298 A CB -0.157 18.842 19.000 -0.002 0.000 0.805 298 A HN 0.534 nan 8.150 nan 0.000 0.449 299 N N -0.499 118.200 118.700 -0.003 0.000 2.205 299 N HA 0.263 5.003 4.740 -0.000 0.000 0.201 299 N C 0.246 175.774 175.510 0.030 0.000 1.128 299 N CA 0.638 53.640 53.050 -0.080 0.000 0.867 299 N CB 0.197 38.536 38.487 -0.246 0.000 0.996 299 N HN 0.396 nan 8.380 nan 0.000 0.503 300 A N 0.997 123.919 122.820 0.170 0.000 2.401 300 A HA 0.342 4.661 4.320 -0.000 0.000 0.259 300 A C 0.258 178.061 177.584 0.365 0.000 1.103 300 A CA -0.255 52.004 52.037 0.370 0.000 0.789 300 A CB 0.552 19.823 19.000 0.452 0.000 1.035 300 A HN 0.053 nan 8.150 nan 0.000 0.491 301 E N 0.667 121.149 120.200 0.471 0.000 2.371 301 E HA 0.274 4.623 4.350 -0.000 0.000 0.257 301 E C -0.460 176.461 176.600 0.534 0.000 1.134 301 E CA -0.217 56.415 56.400 0.387 0.000 0.919 301 E CB 0.503 30.336 29.700 0.221 0.000 1.025 301 E HN 0.611 nan 8.360 nan 0.000 0.438 302 D N 1.374 121.961 120.400 0.313 0.000 2.338 302 D HA 0.082 4.721 4.640 -0.000 0.000 0.255 302 D C -1.899 174.521 176.300 0.200 0.000 1.237 302 D CA -1.964 52.157 54.000 0.202 0.000 0.883 302 D CB 0.922 41.790 40.800 0.114 0.000 1.087 302 D HN 0.066 nan 8.370 nan 0.000 0.485 303 P HA -0.176 nan 4.420 nan 0.000 0.216 303 P C 1.448 178.727 177.300 -0.035 0.000 1.153 303 P CA 0.562 63.505 63.100 -0.261 0.000 0.858 303 P CB 0.312 31.706 31.700 -0.510 0.000 0.789 304 V N -0.245 119.670 119.914 0.002 0.000 2.427 304 V HA -0.205 3.914 4.120 -0.000 0.000 0.248 304 V C 2.406 178.531 176.094 0.052 0.000 1.051 304 V CA 2.083 64.410 62.300 0.045 0.000 1.048 304 V CB -1.643 30.205 31.823 0.042 0.000 0.666 304 V HN 0.098 nan 8.190 nan 0.000 0.456 305 A N -0.180 122.668 122.820 0.046 0.000 1.873 305 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 305 A C 2.403 180.012 177.584 0.041 0.000 1.186 305 A CA 1.889 53.946 52.037 0.033 0.000 0.616 305 A CB -0.663 18.359 19.000 0.036 0.000 0.823 305 A HN 0.300 nan 8.150 nan 0.000 0.442 306 V N 0.470 120.409 119.914 0.041 0.000 2.252 306 V HA -0.321 3.799 4.120 -0.000 0.000 0.249 306 V C 2.454 178.520 176.094 -0.048 0.000 1.056 306 V CA 2.318 64.583 62.300 -0.060 0.000 1.022 306 V CB -0.705 31.062 31.823 -0.093 0.000 0.641 306 V HN 0.588 nan 8.190 nan 0.000 0.445 307 I N -0.726 119.917 120.570 0.121 0.000 2.286 307 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 307 I C 2.754 178.991 176.117 0.200 0.000 1.115 307 I CA 1.657 63.131 61.300 0.290 0.000 1.392 307 I CB -0.464 37.733 38.000 0.328 0.000 1.065 307 I HN 0.233 nan 8.210 nan 0.000 0.418 308 R N 0.559 121.134 120.500 0.125 0.000 2.075 308 R HA -0.145 4.195 4.340 -0.000 0.000 0.232 308 R C 2.290 178.675 176.300 0.141 0.000 1.126 308 R CA 1.993 58.160 56.100 0.113 0.000 0.963 308 R CB -0.257 30.072 30.300 0.049 0.000 0.858 308 R HN 0.265 nan 8.270 nan 0.000 0.435 309 T N -0.002 114.635 114.554 0.139 0.000 2.759 309 T HA -0.191 4.158 4.350 -0.000 0.000 0.269 309 T C 1.594 176.294 174.700 -0.000 0.000 1.042 309 T CA 1.371 63.541 62.100 0.117 0.000 1.140 309 T CB -0.407 68.509 68.868 0.080 0.000 0.864 309 T HN 0.432 nan 8.240 nan 0.000 0.455 310 H N 0.367 119.408 119.070 -0.049 0.000 2.395 310 H HA 0.010 4.566 4.556 -0.000 0.000 0.299 310 H C 2.174 177.467 175.328 -0.058 0.000 1.070 310 H CA 1.148 57.161 56.048 -0.057 0.000 1.356 310 H CB -0.048 29.753 29.762 0.065 0.000 1.401 310 H HN 0.172 nan 8.280 nan 0.000 0.524 311 V N 1.582 121.435 119.914 -0.103 0.000 2.515 311 V HA -0.224 3.896 4.120 -0.000 0.000 0.250 311 V C 2.317 178.264 176.094 -0.246 0.000 1.058 311 V CA 1.879 64.095 62.300 -0.140 0.000 1.064 311 V CB -0.674 31.138 31.823 -0.018 0.000 0.675 311 V HN 0.483 nan 8.190 nan 0.000 0.461 312 N N 0.806 119.300 118.700 -0.343 0.000 2.166 312 N HA -0.232 4.508 4.740 -0.000 0.000 0.186 312 N C 1.994 177.303 175.510 -0.335 0.000 1.019 312 N CA 1.696 54.439 53.050 -0.512 0.000 0.856 312 N CB -0.308 37.568 38.487 -1.018 0.000 0.993 312 N HN 0.414 nan 8.380 nan 0.000 0.426 313 R N 0.305 120.623 120.500 -0.304 0.000 2.096 313 R HA -0.118 4.222 4.340 -0.000 0.000 0.240 313 R C 2.022 178.189 176.300 -0.222 0.000 1.139 313 R CA 1.556 57.508 56.100 -0.246 0.000 0.952 313 R CB -0.446 29.665 30.300 -0.316 0.000 0.854 313 R HN 0.321 nan 8.270 nan 0.000 0.436 314 L N 0.952 121.979 121.223 -0.326 0.000 2.012 314 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 314 L C 2.869 179.688 176.870 -0.086 0.000 1.073 314 L CA 1.853 56.596 54.840 -0.163 0.000 0.748 314 L CB -0.643 41.319 42.059 -0.163 0.000 0.891 314 L HN 0.315 nan 8.230 nan 0.000 0.431 315 K N 0.790 121.111 120.400 -0.132 0.000 2.044 315 K HA -0.211 4.109 4.320 -0.000 0.000 0.210 315 K C 2.111 178.659 176.600 -0.086 0.000 1.049 315 K CA 1.541 57.760 56.287 -0.113 0.000 0.927 315 K CB -0.145 32.259 32.500 -0.159 0.000 0.713 315 K HN 0.277 nan 8.250 nan 0.000 0.443 316 L N 0.669 121.836 121.223 -0.093 0.000 2.141 316 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 316 L C 2.358 179.222 176.870 -0.010 0.000 1.094 316 L CA 0.805 55.615 54.840 -0.051 0.000 0.763 316 L CB -0.404 41.625 42.059 -0.050 0.000 0.908 316 L HN 0.265 nan 8.230 nan 0.000 0.437 317 Q N 0.092 119.900 119.800 0.013 0.000 2.435 317 Q HA 0.014 4.354 4.340 -0.000 0.000 0.207 317 Q C 1.545 177.577 176.000 0.055 0.000 0.956 317 Q CA 0.962 56.801 55.803 0.061 0.000 0.917 317 Q CB 0.203 29.018 28.738 0.128 0.000 0.997 317 Q HN 0.619 nan 8.270 nan 0.000 0.497 318 G N 0.145 108.959 108.800 0.022 0.000 2.134 318 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.209 318 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.209 318 G C 0.282 175.190 174.900 0.014 0.000 0.993 318 G CA 0.239 45.343 45.100 0.007 0.000 0.669 318 G HN 0.277 nan 8.290 nan 0.000 0.519 319 V N 0.000 119.946 119.914 0.053 0.000 2.409 319 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 319 V CA 0.000 62.392 62.300 0.153 0.000 1.235 319 V CB 0.000 31.994 31.823 0.285 0.000 1.184 319 V HN 0.000 nan 8.190 nan 0.000 0.556