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 3k4i_1_A DATA FIRST_RESID 7 DATA SEQUENCE FEYTPIAQSV LDECEHLDTA SLSDALDSLG IDGGLPGIAS QVPGTRCVGI DATA SEQUENCE AFTVQYQPVX XXXXXXXXXN YIDQVPSGSV IVSSNSGRHD CTVWGDIXTH DATA SEQUENCE FALANGIKGT VIDGVARDID TVINCNYPLF SRGRFXQSAK NRTQLKAVQV DATA SEQUENCE PLVIDGITIQ PGDLXVCDGS GCVVVPQQLA AEVVLRARAV EQTERRIIEA DATA SEQUENCE ISSGSTLEQA R 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 7 F HA 0.000 nan 4.527 nan 0.000 0.279 7 F C 0.000 175.720 175.800 -0.133 0.000 0.967 7 F CA 0.000 57.926 58.000 -0.124 0.000 1.383 7 F CB 0.000 38.899 39.000 -0.168 0.000 1.145 8 E N 4.186 123.685 120.200 -1.168 0.000 2.321 8 E HA 0.348 4.698 4.350 -0.000 0.000 0.278 8 E C -1.766 174.136 176.600 -1.165 0.000 0.902 8 E CA -0.764 55.071 56.400 -0.941 0.000 0.758 8 E CB 1.433 30.911 29.700 -0.371 0.000 1.213 8 E HN 0.613 nan 8.360 nan 0.000 0.426 9 Y N 1.926 121.830 120.300 -0.660 0.000 2.632 9 Y HA 0.115 4.664 4.550 -0.000 0.000 0.329 9 Y C 0.285 176.055 175.900 -0.218 0.000 1.174 9 Y CA 0.639 58.550 58.100 -0.314 0.000 1.469 9 Y CB 0.894 39.307 38.460 -0.078 0.000 1.242 9 Y HN 0.272 nan 8.280 nan 0.000 0.540 10 T N 6.261 120.806 114.554 -0.015 0.000 2.890 10 T HA 0.287 4.637 4.350 -0.000 0.000 0.295 10 T C -2.576 172.137 174.700 0.021 0.000 0.993 10 T CA -1.553 60.529 62.100 -0.030 0.000 0.979 10 T CB 1.277 70.097 68.868 -0.080 0.000 0.967 10 T HN 0.300 nan 8.240 nan 0.000 0.441 11 P HA 0.479 nan 4.420 nan 0.000 0.274 11 P C -0.830 176.480 177.300 0.017 0.000 1.237 11 P CA -0.532 62.585 63.100 0.028 0.000 0.793 11 P CB 0.911 32.623 31.700 0.021 0.000 0.977 12 I N 0.742 121.325 120.570 0.022 0.000 2.418 12 I HA 0.395 4.565 4.170 -0.000 0.000 0.287 12 I C 0.529 176.653 176.117 0.012 0.000 1.008 12 I CA -1.154 60.154 61.300 0.014 0.000 1.104 12 I CB 1.730 39.740 38.000 0.016 0.000 1.264 12 I HN 0.330 nan 8.210 nan 0.000 0.438 13 A N 4.381 127.205 122.820 0.006 0.000 2.531 13 A HA 0.011 4.331 4.320 -0.000 0.000 0.236 13 A C 1.159 178.745 177.584 0.004 0.000 1.062 13 A CA 0.011 52.051 52.037 0.005 0.000 0.760 13 A CB 0.437 19.438 19.000 0.002 0.000 0.995 13 A HN 0.817 nan 8.150 nan 0.000 0.501 14 Q N 2.190 121.993 119.800 0.005 0.000 2.135 14 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 14 Q C 2.169 178.167 176.000 -0.004 0.000 0.981 14 Q CA 2.844 58.648 55.803 0.002 0.000 0.856 14 Q CB -0.435 28.306 28.738 0.004 0.000 0.902 14 Q HN 1.020 nan 8.270 nan 0.000 0.425 15 S N -1.701 113.997 115.700 -0.003 0.000 2.402 15 S HA -0.098 4.372 4.470 -0.000 0.000 0.229 15 S C 1.923 176.517 174.600 -0.010 0.000 1.021 15 S CA 1.113 59.309 58.200 -0.006 0.000 0.974 15 S CB -0.621 62.577 63.200 -0.003 0.000 0.800 15 S HN 0.201 nan 8.310 nan 0.000 0.484 16 V N 2.430 122.339 119.914 -0.008 0.000 2.295 16 V HA -0.123 3.997 4.120 -0.000 0.000 0.246 16 V C 2.608 178.692 176.094 -0.017 0.000 1.049 16 V CA 1.878 64.171 62.300 -0.010 0.000 1.024 16 V CB -0.952 30.867 31.823 -0.006 0.000 0.648 16 V HN 0.477 nan 8.190 nan 0.000 0.447 17 L N -0.007 121.206 121.223 -0.016 0.000 2.043 17 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 17 L C 2.391 179.234 176.870 -0.046 0.000 1.075 17 L CA 1.788 56.613 54.840 -0.024 0.000 0.752 17 L CB -0.920 41.132 42.059 -0.012 0.000 0.891 17 L HN 0.344 nan 8.230 nan 0.000 0.432 18 D N -0.317 120.057 120.400 -0.043 0.000 2.117 18 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 18 D C 2.211 178.460 176.300 -0.085 0.000 0.987 18 D CA 0.919 54.879 54.000 -0.067 0.000 0.829 18 D CB -0.162 40.613 40.800 -0.041 0.000 0.961 18 D HN 0.247 nan 8.370 nan 0.000 0.460 19 E N -0.032 120.139 120.200 -0.048 0.000 2.265 19 E HA -0.105 4.245 4.350 -0.000 0.000 0.196 19 E C 1.975 178.548 176.600 -0.045 0.000 0.996 19 E CA 0.184 56.563 56.400 -0.035 0.000 0.832 19 E CB -0.465 29.227 29.700 -0.013 0.000 0.756 19 E HN 0.253 nan 8.360 nan 0.000 0.491 20 C N 0.682 119.948 119.300 -0.056 0.000 2.514 20 C HA 0.043 4.503 4.460 -0.000 0.000 0.271 20 C C 2.514 177.454 174.990 -0.085 0.000 1.399 20 C CA 0.183 59.171 59.018 -0.050 0.000 1.765 20 C CB -0.726 26.991 27.740 -0.039 0.000 1.893 20 C HN 0.495 nan 8.230 nan 0.000 0.531 21 E N -0.172 119.929 120.200 -0.165 0.000 2.108 21 E HA -0.290 4.060 4.350 -0.000 0.000 0.203 21 E C 1.272 177.706 176.600 -0.276 0.000 1.022 21 E CA 1.828 58.059 56.400 -0.282 0.000 0.823 21 E CB -0.149 29.265 29.700 -0.475 0.000 0.744 21 E HN 0.740 nan 8.360 nan 0.000 0.456 22 H N -0.802 118.269 119.070 0.002 0.000 2.586 22 H HA 0.214 4.770 4.556 -0.000 0.000 0.273 22 H C 0.135 175.462 175.328 -0.001 0.000 0.997 22 H CA -0.034 56.015 56.048 0.002 0.000 1.177 22 H CB 0.011 29.775 29.762 0.004 0.000 1.471 22 H HN 0.153 nan 8.280 nan 0.000 0.538 23 L N 2.293 123.558 121.223 0.070 0.000 2.455 23 L HA 0.025 4.365 4.340 -0.000 0.000 0.272 23 L C 0.352 177.238 176.870 0.025 0.000 1.174 23 L CA -0.071 54.793 54.840 0.041 0.000 0.869 23 L CB 0.530 42.597 42.059 0.014 0.000 1.130 23 L HN -0.028 nan 8.230 nan 0.000 0.474 24 D N 0.822 121.236 120.400 0.023 0.000 2.362 24 D HA 0.027 4.667 4.640 -0.000 0.000 0.242 24 D C 1.381 177.678 176.300 -0.006 0.000 1.132 24 D CA 0.030 54.037 54.000 0.011 0.000 0.907 24 D CB 1.368 42.175 40.800 0.013 0.000 1.195 24 D HN 0.659 nan 8.370 nan 0.000 0.429 25 T N -1.063 113.481 114.554 -0.017 0.000 2.833 25 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 25 T C 1.794 176.481 174.700 -0.021 0.000 1.054 25 T CA 1.122 63.203 62.100 -0.033 0.000 1.135 25 T CB -0.165 68.673 68.868 -0.050 0.000 0.869 25 T HN 0.393 nan 8.240 nan 0.000 0.466 26 A N 1.925 124.738 122.820 -0.011 0.000 1.908 26 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 26 A C 2.712 180.291 177.584 -0.007 0.000 1.181 26 A CA 2.065 54.098 52.037 -0.007 0.000 0.627 26 A CB -1.087 17.912 19.000 -0.002 0.000 0.818 26 A HN 0.581 nan 8.150 nan 0.000 0.445 27 S N -0.067 115.630 115.700 -0.005 0.000 2.368 27 S HA -0.074 4.396 4.470 -0.000 0.000 0.224 27 S C 1.795 176.391 174.600 -0.007 0.000 1.029 27 S CA 1.453 59.651 58.200 -0.003 0.000 0.988 27 S CB -0.447 62.754 63.200 0.002 0.000 0.838 27 S HN 0.473 nan 8.310 nan 0.000 0.462 28 L N 1.109 122.325 121.223 -0.012 0.000 2.093 28 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 28 L C 2.733 179.592 176.870 -0.017 0.000 1.085 28 L CA 1.127 55.957 54.840 -0.016 0.000 0.755 28 L CB -0.516 41.528 42.059 -0.025 0.000 0.904 28 L HN 0.307 nan 8.230 nan 0.000 0.435 29 S N -0.358 115.331 115.700 -0.018 0.000 2.368 29 S HA -0.193 4.277 4.470 -0.000 0.000 0.224 29 S C 1.634 176.227 174.600 -0.012 0.000 1.029 29 S CA 1.562 59.752 58.200 -0.017 0.000 0.988 29 S CB -0.214 62.975 63.200 -0.017 0.000 0.838 29 S HN 0.402 nan 8.310 nan 0.000 0.462 30 D N 1.496 121.890 120.400 -0.009 0.000 2.144 30 D HA 0.024 4.664 4.640 -0.000 0.000 0.199 30 D C 2.203 178.499 176.300 -0.006 0.000 0.984 30 D CA 1.277 55.273 54.000 -0.007 0.000 0.834 30 D CB -0.662 40.135 40.800 -0.005 0.000 0.955 30 D HN 0.482 nan 8.370 nan 0.000 0.465 31 A N 0.612 123.428 122.820 -0.007 0.000 1.877 31 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 31 A C 2.357 179.937 177.584 -0.007 0.000 1.186 31 A CA 0.880 52.913 52.037 -0.007 0.000 0.620 31 A CB -0.844 18.151 19.000 -0.007 0.000 0.822 31 A HN 0.195 nan 8.150 nan 0.000 0.443 32 L N -0.389 120.828 121.223 -0.009 0.000 2.042 32 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 32 L C 2.148 179.013 176.870 -0.008 0.000 1.076 32 L CA 1.614 56.449 54.840 -0.009 0.000 0.749 32 L CB -0.694 41.358 42.059 -0.012 0.000 0.893 32 L HN 0.324 nan 8.230 nan 0.000 0.432 33 D N -0.495 119.901 120.400 -0.008 0.000 2.149 33 D HA -0.183 4.456 4.640 -0.000 0.000 0.198 33 D C 2.357 178.654 176.300 -0.006 0.000 0.990 33 D CA 1.673 55.669 54.000 -0.007 0.000 0.839 33 D CB -0.189 40.607 40.800 -0.007 0.000 0.948 33 D HN 0.369 nan 8.370 nan 0.000 0.460 34 S N -0.221 115.475 115.700 -0.006 0.000 2.442 34 S HA -0.084 4.386 4.470 -0.000 0.000 0.236 34 S C 1.803 176.400 174.600 -0.005 0.000 1.007 34 S CA 0.522 58.719 58.200 -0.005 0.000 0.965 34 S CB -0.373 62.824 63.200 -0.004 0.000 0.773 34 S HN 0.282 nan 8.310 nan 0.000 0.504 35 L N 0.732 121.952 121.223 -0.005 0.000 2.607 35 L HA 0.387 4.726 4.340 -0.000 0.000 0.228 35 L C 1.626 178.493 176.870 -0.005 0.000 1.123 35 L CA 0.213 55.050 54.840 -0.005 0.000 0.890 35 L CB -0.411 41.645 42.059 -0.005 0.000 1.103 35 L HN 0.541 nan 8.230 nan 0.000 0.468 36 G N 1.295 110.092 108.800 -0.005 0.000 2.147 36 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.244 36 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.244 36 G C 0.037 174.933 174.900 -0.006 0.000 1.005 36 G CA -0.069 45.028 45.100 -0.006 0.000 0.713 36 G HN 0.313 nan 8.290 nan 0.000 0.515 37 I N 0.613 121.179 120.570 -0.007 0.000 2.433 37 I HA 0.310 4.480 4.170 -0.000 0.000 0.292 37 I C -0.765 175.346 176.117 -0.010 0.000 1.001 37 I CA -0.965 60.330 61.300 -0.008 0.000 1.119 37 I CB 1.576 39.572 38.000 -0.006 0.000 1.289 37 I HN -0.124 nan 8.210 nan 0.000 0.438 38 D N 4.781 125.174 120.400 -0.012 0.000 2.277 38 D HA 0.305 4.945 4.640 -0.000 0.000 0.249 38 D C 0.775 177.065 176.300 -0.017 0.000 1.134 38 D CA 0.144 54.136 54.000 -0.014 0.000 0.863 38 D CB 2.015 42.807 40.800 -0.013 0.000 1.143 38 D HN 0.810 nan 8.370 nan 0.000 0.458 39 G N 1.323 110.111 108.800 -0.020 0.000 3.104 39 G HA2 0.223 4.183 3.960 -0.000 0.000 0.237 39 G HA3 0.223 4.183 3.960 -0.000 0.000 0.237 39 G C 0.752 175.633 174.900 -0.032 0.000 1.035 39 G CA -0.251 44.834 45.100 -0.025 0.000 0.844 39 G HN 0.521 nan 8.290 nan 0.000 0.531 40 G N 0.313 109.097 108.800 -0.028 0.000 2.467 40 G HA2 0.466 4.426 3.960 -0.000 0.000 0.257 40 G HA3 0.466 4.426 3.960 -0.000 0.000 0.257 40 G C -0.319 174.565 174.900 -0.027 0.000 1.227 40 G CA -0.424 44.658 45.100 -0.030 0.000 0.835 40 G HN 0.216 nan 8.290 nan 0.000 0.556 41 L N 4.288 125.492 121.223 -0.031 0.000 2.371 41 L HA 0.269 4.609 4.340 -0.000 0.000 0.262 41 L C -1.931 174.933 176.870 -0.009 0.000 1.054 41 L CA -1.770 53.056 54.840 -0.022 0.000 0.924 41 L CB 1.417 43.458 42.059 -0.030 0.000 1.295 41 L HN 0.362 nan 8.230 nan 0.000 0.441 42 P HA 0.061 nan 4.420 nan 0.000 0.268 42 P C 0.930 178.240 177.300 0.016 0.000 1.204 42 P CA 0.781 63.884 63.100 0.006 0.000 0.768 42 P CB 1.409 33.111 31.700 0.004 0.000 0.842 43 G N 2.702 111.517 108.800 0.025 0.000 2.253 43 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.251 43 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.251 43 G C 0.203 175.130 174.900 0.046 0.000 0.998 43 G CA -0.288 44.834 45.100 0.036 0.000 0.621 43 G HN 0.523 nan 8.290 nan 0.000 0.524 44 I N 2.438 123.033 120.570 0.042 0.000 2.311 44 I HA 0.597 4.766 4.170 -0.000 0.000 0.297 44 I C 0.933 177.116 176.117 0.109 0.000 1.131 44 I CA -0.373 60.965 61.300 0.062 0.000 1.289 44 I CB -0.311 37.715 38.000 0.042 0.000 1.446 44 I HN 0.412 nan 8.210 nan 0.000 0.524 45 A N 4.706 127.596 122.820 0.117 0.000 2.312 45 A HA 0.517 4.837 4.320 -0.000 0.000 0.328 45 A C 0.424 178.102 177.584 0.158 0.000 1.158 45 A CA -0.507 51.608 52.037 0.129 0.000 0.821 45 A CB 1.006 20.050 19.000 0.073 0.000 1.170 45 A HN 0.619 nan 8.150 nan 0.000 0.490 46 S N 0.428 116.238 115.700 0.183 0.000 2.537 46 S HA 0.091 4.561 4.470 -0.000 0.000 0.286 46 S C 0.527 175.028 174.600 -0.165 0.000 1.299 46 S CA -0.082 58.073 58.200 -0.076 0.000 1.067 46 S CB 0.285 63.502 63.200 0.029 0.000 0.864 46 S HN 0.608 nan 8.310 nan 0.000 0.494 47 Q N 2.979 122.591 119.800 -0.313 0.000 2.352 47 Q HA 0.234 4.574 4.340 -0.000 0.000 0.212 47 Q C -0.396 175.511 176.000 -0.155 0.000 0.888 47 Q CA 0.329 56.030 55.803 -0.171 0.000 0.934 47 Q CB 0.782 29.442 28.738 -0.130 0.000 1.093 47 Q HN 0.548 nan 8.270 nan 0.000 0.523 48 V N 3.087 122.863 119.914 -0.231 0.000 2.340 48 V HA 0.283 4.403 4.120 -0.000 0.000 0.277 48 V C -2.395 173.626 176.094 -0.120 0.000 1.017 48 V CA -1.925 60.285 62.300 -0.150 0.000 0.820 48 V CB 1.359 33.087 31.823 -0.159 0.000 1.028 48 V HN -0.043 nan 8.190 nan 0.000 0.436 49 P HA 0.108 nan 4.420 nan 0.000 0.261 49 P C 1.117 178.401 177.300 -0.026 0.000 1.165 49 P CA 1.753 64.832 63.100 -0.036 0.000 0.759 49 P CB 0.465 32.155 31.700 -0.017 0.000 0.772 50 G N 1.381 110.175 108.800 -0.009 0.000 2.159 50 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.256 50 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.256 50 G C 0.326 175.232 174.900 0.011 0.000 0.977 50 G CA 0.373 45.477 45.100 0.006 0.000 0.652 50 G HN 0.818 nan 8.290 nan 0.000 0.531 51 T N -1.859 112.691 114.554 -0.006 0.000 2.944 51 T HA 0.839 5.189 4.350 -0.000 0.000 0.284 51 T C -0.044 174.719 174.700 0.104 0.000 1.010 51 T CA 0.039 62.141 62.100 0.003 0.000 1.025 51 T CB 2.187 70.999 68.868 -0.094 0.000 1.079 51 T HN 1.301 nan 8.240 nan 0.000 0.516 52 R N -1.078 119.502 120.500 0.133 0.000 2.712 52 R HA 0.747 5.087 4.340 -0.000 0.000 0.272 52 R C -1.445 174.927 176.300 0.119 0.000 1.032 52 R CA -1.206 55.009 56.100 0.191 0.000 0.874 52 R CB 0.640 31.002 30.300 0.103 0.000 1.256 52 R HN 1.090 nan 8.270 nan 0.000 0.468 53 C N -0.905 118.429 119.300 0.056 0.000 3.239 53 C HA 0.903 5.363 4.460 -0.000 0.000 0.317 53 C C -0.946 174.011 174.990 -0.054 0.000 1.310 53 C CA -0.838 58.177 59.018 -0.004 0.000 1.371 53 C CB 1.389 29.128 27.740 -0.001 0.000 1.714 53 C HN 0.633 nan 8.230 nan 0.000 0.473 54 V N 1.580 121.471 119.914 -0.039 0.000 2.686 54 V HA 1.002 5.122 4.120 -0.000 0.000 0.306 54 V C 0.516 176.599 176.094 -0.019 0.000 1.065 54 V CA 0.858 63.132 62.300 -0.043 0.000 0.894 54 V CB 1.320 33.116 31.823 -0.045 0.000 1.004 54 V HN 1.783 nan 8.190 nan 0.000 0.424 55 G N 3.689 112.482 108.800 -0.011 0.000 2.340 55 G HA2 0.488 4.448 3.960 -0.000 0.000 0.299 55 G HA3 0.488 4.448 3.960 -0.000 0.000 0.299 55 G C -1.989 172.931 174.900 0.034 0.000 1.291 55 G CA -0.736 44.376 45.100 0.020 0.000 0.841 55 G HN 0.390 nan 8.290 nan 0.000 0.500 56 I N 1.656 122.266 120.570 0.067 0.000 2.331 56 I HA 0.524 4.694 4.170 -0.000 0.000 0.292 56 I C 1.112 177.301 176.117 0.120 0.000 0.998 56 I CA -0.723 60.630 61.300 0.087 0.000 1.267 56 I CB 0.840 38.900 38.000 0.101 0.000 1.386 56 I HN 0.742 nan 8.210 nan 0.000 0.476 57 A N 7.127 130.008 122.820 0.103 0.000 2.492 57 A HA 0.182 4.502 4.320 -0.000 0.000 0.254 57 A C -0.642 177.044 177.584 0.169 0.000 1.091 57 A CA 0.114 52.219 52.037 0.114 0.000 0.768 57 A CB -0.316 18.722 19.000 0.063 0.000 1.028 57 A HN 0.571 nan 8.150 nan 0.000 0.498 58 F N 3.808 123.800 119.950 0.071 0.000 2.402 58 F HA 0.480 5.007 4.527 -0.000 0.000 0.355 58 F C 0.772 176.599 175.800 0.046 0.000 1.123 58 F CA -0.205 57.842 58.000 0.078 0.000 1.021 58 F CB 1.429 40.503 39.000 0.122 0.000 1.160 58 F HN 0.639 nan 8.300 nan 0.000 0.451 59 T N 3.075 117.487 114.554 -0.237 0.000 2.907 59 T HA 0.742 5.092 4.350 -0.000 0.000 0.284 59 T C -0.810 173.784 174.700 -0.175 0.000 1.004 59 T CA -0.703 61.322 62.100 -0.124 0.000 1.063 59 T CB 1.630 70.415 68.868 -0.138 0.000 0.992 59 T HN 0.366 nan 8.240 nan 0.000 0.483 60 V N 2.605 122.454 119.914 -0.107 0.000 2.569 60 V HA 0.505 4.625 4.120 -0.000 0.000 0.301 60 V C -0.725 175.260 176.094 -0.182 0.000 1.044 60 V CA -0.846 61.307 62.300 -0.244 0.000 0.874 60 V CB 1.620 33.189 31.823 -0.422 0.000 1.002 60 V HN 0.987 nan 8.190 nan 0.000 0.424 61 Q N 3.477 123.134 119.800 -0.239 0.000 2.333 61 Q HA 0.581 4.920 4.340 -0.000 0.000 0.265 61 Q C -1.672 174.189 176.000 -0.232 0.000 0.989 61 Q CA -0.212 55.513 55.803 -0.131 0.000 0.842 61 Q CB 1.305 29.987 28.738 -0.094 0.000 1.262 61 Q HN 0.624 nan 8.270 nan 0.000 0.451 62 Y N 1.485 121.770 120.300 -0.025 0.000 2.488 62 Y HA 0.481 5.030 4.550 -0.000 0.000 0.325 62 Y C 0.274 176.174 175.900 -0.000 0.000 1.204 62 Y CA -0.383 57.715 58.100 -0.004 0.000 1.229 62 Y CB 1.591 40.060 38.460 0.014 0.000 1.274 62 Y HN 0.602 nan 8.280 nan 0.000 0.493 63 Q N 1.058 120.967 119.800 0.182 0.000 2.501 63 Q HA 0.580 4.920 4.340 -0.000 0.000 0.288 63 Q C -3.209 172.852 176.000 0.101 0.000 1.051 63 Q CA -2.528 53.338 55.803 0.105 0.000 0.788 63 Q CB 2.671 31.442 28.738 0.054 0.000 1.469 63 Q HN 0.195 nan 8.270 nan 0.000 0.416 64 P HA 0.001 nan 4.420 nan 0.000 0.270 64 P C 0.241 177.574 177.300 0.056 0.000 1.223 64 P CA -0.271 62.865 63.100 0.059 0.000 0.785 64 P CB 0.567 32.293 31.700 0.043 0.000 0.923 77 Y N -0.049 120.208 120.300 -0.071 0.000 2.403 77 Y HA 0.160 4.710 4.550 -0.000 0.000 0.291 77 Y C 2.127 177.946 175.900 -0.136 0.000 1.143 77 Y CA 0.708 58.785 58.100 -0.039 0.000 1.257 77 Y CB -0.326 38.160 38.460 0.044 0.000 0.984 77 Y HN 0.543 nan 8.280 nan 0.000 0.550 78 I N 0.926 120.876 120.570 -1.034 0.000 2.614 78 I HA -0.248 3.922 4.170 -0.000 0.000 0.258 78 I C 1.282 177.017 176.117 -0.636 0.000 1.189 78 I CA 1.322 62.004 61.300 -1.030 0.000 1.462 78 I CB -0.276 36.957 38.000 -1.278 0.000 1.092 78 I HN 0.252 nan 8.210 nan 0.000 0.442 79 D N 0.577 120.694 120.400 -0.470 0.000 2.263 79 D HA -0.198 4.441 4.640 -0.000 0.000 0.208 79 D C 1.770 178.054 176.300 -0.027 0.000 0.971 79 D CA 1.090 55.002 54.000 -0.147 0.000 0.867 79 D CB -0.039 40.707 40.800 -0.089 0.000 0.929 79 D HN 0.571 nan 8.370 nan 0.000 0.492 80 Q N -0.080 119.685 119.800 -0.060 0.000 2.403 80 Q HA 0.096 4.435 4.340 -0.000 0.000 0.203 80 Q C 0.164 176.119 176.000 -0.075 0.000 0.932 80 Q CA -0.003 55.816 55.803 0.028 0.000 0.945 80 Q CB 1.028 29.873 28.738 0.178 0.000 1.045 80 Q HN 0.012 nan 8.270 nan 0.000 0.511 81 V N 3.551 123.282 119.914 -0.304 0.000 2.427 81 V HA 0.157 4.277 4.120 -0.000 0.000 0.268 81 V C -2.078 173.973 176.094 -0.071 0.000 1.046 81 V CA -1.608 60.395 62.300 -0.494 0.000 0.970 81 V CB 0.433 31.924 31.823 -0.553 0.000 1.001 81 V HN 0.067 nan 8.190 nan 0.000 0.476 82 P HA 0.111 nan 4.420 nan 0.000 0.271 82 P C 0.079 177.427 177.300 0.079 0.000 1.218 82 P CA 0.015 63.165 63.100 0.083 0.000 0.780 82 P CB 0.515 32.289 31.700 0.123 0.000 0.901 83 S N 1.788 117.527 115.700 0.065 0.000 2.561 83 S HA 0.250 4.720 4.470 -0.000 0.000 0.294 83 S C 1.498 176.141 174.600 0.071 0.000 1.294 83 S CA 1.244 59.480 58.200 0.061 0.000 1.055 83 S CB -1.058 62.165 63.200 0.038 0.000 0.819 83 S HN 0.908 nan 8.310 nan 0.000 0.503 84 G N 3.081 111.927 108.800 0.076 0.000 2.175 84 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.244 84 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.244 84 G C 0.201 175.154 174.900 0.089 0.000 0.982 84 G CA 0.204 45.346 45.100 0.071 0.000 0.641 84 G HN 0.969 nan 8.290 nan 0.000 0.527 85 S N -0.544 115.225 115.700 0.115 0.000 2.585 85 S HA 0.537 5.006 4.470 -0.000 0.000 0.273 85 S C 0.369 175.049 174.600 0.134 0.000 1.339 85 S CA -0.184 58.105 58.200 0.147 0.000 1.028 85 S CB 2.248 65.559 63.200 0.185 0.000 0.906 85 S HN 0.683 nan 8.310 nan 0.000 0.528 86 V N 3.523 123.513 119.914 0.127 0.000 2.357 86 V HA 0.326 4.446 4.120 -0.000 0.000 0.284 86 V C -0.033 176.149 176.094 0.146 0.000 1.018 86 V CA -0.526 61.831 62.300 0.096 0.000 0.841 86 V CB 1.006 32.847 31.823 0.030 0.000 0.991 86 V HN 0.723 nan 8.190 nan 0.000 0.437 87 I N 5.407 126.070 120.570 0.155 0.000 2.471 87 I HA 0.197 4.367 4.170 -0.000 0.000 0.286 87 I C -0.251 175.945 176.117 0.131 0.000 1.079 87 I CA 0.039 61.472 61.300 0.222 0.000 1.398 87 I CB 1.182 39.348 38.000 0.277 0.000 1.403 87 I HN 0.279 nan 8.210 nan 0.000 0.530 88 V N 5.856 125.858 119.914 0.148 0.000 2.350 88 V HA 0.273 4.393 4.120 -0.000 0.000 0.285 88 V C -0.059 176.090 176.094 0.092 0.000 1.014 88 V CA -0.390 61.958 62.300 0.080 0.000 0.831 88 V CB 1.201 33.051 31.823 0.044 0.000 1.000 88 V HN 0.709 nan 8.190 nan 0.000 0.433 89 S N 3.071 118.838 115.700 0.111 0.000 2.433 89 S HA 0.503 4.972 4.470 -0.000 0.000 0.310 89 S C 0.073 174.760 174.600 0.144 0.000 1.097 89 S CA -0.407 57.895 58.200 0.171 0.000 1.103 89 S CB 1.502 64.878 63.200 0.294 0.000 0.992 89 S HN 0.679 nan 8.310 nan 0.000 0.469 90 S N 2.766 118.559 115.700 0.155 0.000 2.442 90 S HA 0.395 4.865 4.470 -0.000 0.000 0.297 90 S C 0.263 174.970 174.600 0.179 0.000 1.131 90 S CA -0.683 57.586 58.200 0.114 0.000 1.092 90 S CB 0.448 63.683 63.200 0.059 0.000 0.998 90 S HN 0.697 nan 8.310 nan 0.000 0.478 91 N N 1.278 120.031 118.700 0.089 0.000 2.588 91 N HA 0.150 4.890 4.740 -0.000 0.000 0.298 91 N C -0.311 175.212 175.510 0.022 0.000 1.718 91 N CA -0.158 52.925 53.050 0.055 0.000 0.888 91 N CB -0.108 38.330 38.487 -0.082 0.000 1.389 91 N HN 0.439 nan 8.380 nan 0.000 0.491 92 S N -0.344 115.376 115.700 0.034 0.000 3.402 92 S HA -0.192 4.278 4.470 -0.000 0.000 0.329 92 S C 1.119 175.724 174.600 0.008 0.000 1.194 92 S CA 1.213 59.426 58.200 0.022 0.000 0.951 92 S CB -1.858 61.359 63.200 0.029 0.000 0.975 92 S HN 0.998 nan 8.310 nan 0.000 0.574 93 G N 0.194 108.986 108.800 -0.013 0.000 2.168 93 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.257 93 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.257 93 G C 0.020 174.880 174.900 -0.067 0.000 0.997 93 G CA 0.627 45.705 45.100 -0.036 0.000 0.708 93 G HN 0.750 nan 8.290 nan 0.000 0.520 94 R N -1.145 119.316 120.500 -0.065 0.000 2.623 94 R HA 0.389 4.729 4.340 -0.000 0.000 0.271 94 R C 0.766 176.974 176.300 -0.154 0.000 1.043 94 R CA 0.141 56.214 56.100 -0.044 0.000 1.083 94 R CB 0.212 30.500 30.300 -0.020 0.000 0.974 94 R HN 0.491 nan 8.270 nan 0.000 0.436 95 H N -0.362 118.662 119.070 -0.077 0.000 2.755 95 H HA 0.012 4.568 4.556 -0.000 0.000 0.273 95 H C 0.361 175.525 175.328 -0.273 0.000 1.055 95 H CA 0.148 56.099 56.048 -0.161 0.000 1.191 95 H CB 0.541 30.180 29.762 -0.206 0.000 1.536 95 H HN 0.645 nan 8.280 nan 0.000 0.529 96 D N -0.248 120.145 120.400 -0.013 0.000 2.360 96 D HA 0.028 4.668 4.640 -0.000 0.000 0.210 96 D C 0.399 176.882 176.300 0.305 0.000 1.047 96 D CA -0.009 54.036 54.000 0.076 0.000 0.854 96 D CB -0.263 40.577 40.800 0.066 0.000 0.936 96 D HN 0.293 nan 8.370 nan 0.000 0.514 97 C N -0.870 118.568 119.300 0.230 0.000 3.285 97 C HA 0.844 5.303 4.460 -0.000 0.000 0.325 97 C C -0.309 174.746 174.990 0.108 0.000 1.304 97 C CA -0.749 58.375 59.018 0.176 0.000 1.319 97 C CB 1.221 29.004 27.740 0.071 0.000 1.640 97 C HN 0.239 nan 8.230 nan 0.000 0.477 98 T N -1.154 113.438 114.554 0.063 0.000 2.885 98 T HA 0.696 5.046 4.350 -0.000 0.000 0.285 98 T C 0.151 174.833 174.700 -0.029 0.000 1.019 98 T CA 0.004 62.129 62.100 0.042 0.000 1.010 98 T CB 1.471 70.384 68.868 0.075 0.000 1.022 98 T HN 2.100 nan 8.240 nan 0.000 0.466 99 V N -1.640 118.265 119.914 -0.016 0.000 3.070 99 V HA 0.530 4.650 4.120 -0.000 0.000 0.345 99 V C -0.373 175.890 176.094 0.281 0.000 1.403 99 V CA -0.729 61.546 62.300 -0.041 0.000 1.155 99 V CB -0.692 30.876 31.823 -0.425 0.000 1.140 99 V HN 0.905 nan 8.190 nan 0.000 0.505 100 W N -0.327 120.987 121.300 0.022 0.000 3.479 100 W HA 0.656 5.316 4.660 0.000 0.000 0.304 100 W C -0.393 176.140 176.519 0.023 0.000 1.243 100 W CA 0.138 57.516 57.345 0.055 0.000 1.202 100 W CB 2.187 31.703 29.460 0.093 0.000 1.346 100 W HN 0.296 nan 8.180 nan 0.000 0.539 101 G N 2.231 110.770 108.800 -0.434 0.000 2.677 101 G HA2 0.192 4.152 3.960 -0.000 0.000 0.283 101 G HA3 0.192 4.152 3.960 -0.000 0.000 0.283 101 G C 0.044 174.738 174.900 -0.343 0.000 1.221 101 G CA 0.304 45.278 45.100 -0.210 0.000 0.851 101 G HN 0.350 nan 8.290 nan 0.000 0.504 102 D N -0.313 119.978 120.400 -0.181 0.000 2.117 102 D HA -0.014 4.625 4.640 -0.000 0.000 0.198 102 D C 1.488 177.715 176.300 -0.123 0.000 0.982 102 D CA 0.611 54.532 54.000 -0.132 0.000 0.828 102 D CB -0.237 40.562 40.800 -0.001 0.000 0.967 102 D HN 0.416 nan 8.370 nan 0.000 0.464 106 H N 0.404 119.389 119.070 -0.142 0.000 2.423 106 H HA 0.143 4.698 4.556 -0.000 0.000 0.297 106 H C 2.006 177.287 175.328 -0.079 0.000 1.075 106 H CA 1.333 57.327 56.048 -0.090 0.000 1.342 106 H CB -0.269 29.449 29.762 -0.073 0.000 1.395 106 H HN 0.319 nan 8.280 nan 0.000 0.530 107 F N 1.529 121.431 119.950 -0.079 0.000 2.095 107 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 107 F C 2.660 178.425 175.800 -0.058 0.000 1.104 107 F CA 1.446 59.389 58.000 -0.095 0.000 1.232 107 F CB -0.236 38.663 39.000 -0.168 0.000 0.987 107 F HN 0.109 nan 8.300 nan 0.000 0.475 108 A N 0.475 123.379 122.820 0.139 0.000 1.933 108 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 108 A C 2.247 179.847 177.584 0.028 0.000 1.175 108 A CA 1.751 53.872 52.037 0.141 0.000 0.628 108 A CB -1.185 17.909 19.000 0.157 0.000 0.814 108 A HN 0.501 nan 8.150 nan 0.000 0.444 109 L N -1.181 120.025 121.223 -0.029 0.000 2.201 109 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 109 L C 2.773 179.619 176.870 -0.040 0.000 1.105 109 L CA 0.991 55.838 54.840 0.012 0.000 0.775 109 L CB -0.459 41.616 42.059 0.027 0.000 0.913 109 L HN 0.462 nan 8.230 nan 0.000 0.440 110 A N -1.070 121.668 122.820 -0.137 0.000 2.218 110 A HA 0.015 4.335 4.320 -0.000 0.000 0.209 110 A C 1.420 178.853 177.584 -0.252 0.000 1.168 110 A CA 0.522 52.443 52.037 -0.195 0.000 0.804 110 A CB -0.074 18.770 19.000 -0.259 0.000 0.834 110 A HN 0.399 nan 8.150 nan 0.000 0.482 111 N N -1.102 117.437 118.700 -0.268 0.000 2.240 111 N HA 0.169 4.909 4.740 -0.000 0.000 0.240 111 N C 0.722 176.194 175.510 -0.065 0.000 1.277 111 N CA 0.677 53.580 53.050 -0.246 0.000 0.873 111 N CB 1.073 39.244 38.487 -0.527 0.000 1.222 111 N HN 0.475 nan 8.380 nan 0.000 0.507 112 G N 1.710 110.501 108.800 -0.015 0.000 2.160 112 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.251 112 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.251 112 G C 0.056 175.011 174.900 0.091 0.000 1.008 112 G CA -0.027 45.097 45.100 0.039 0.000 0.724 112 G HN 0.336 nan 8.290 nan 0.000 0.514 113 I N 0.273 120.927 120.570 0.140 0.000 2.416 113 I HA 0.204 4.374 4.170 -0.000 0.000 0.288 113 I C 1.553 177.837 176.117 0.278 0.000 1.051 113 I CA -0.614 60.816 61.300 0.217 0.000 1.375 113 I CB 1.068 39.243 38.000 0.291 0.000 1.407 113 I HN -0.085 nan 8.210 nan 0.000 0.516 114 K N 4.379 124.894 120.400 0.191 0.000 2.262 114 K HA 0.280 4.600 4.320 -0.000 0.000 0.200 114 K C 0.716 177.315 176.600 -0.001 0.000 1.049 114 K CA 0.196 56.549 56.287 0.111 0.000 0.979 114 K CB 0.411 32.946 32.500 0.057 0.000 0.773 114 K HN 0.895 nan 8.250 nan 0.000 0.474 115 G N -0.234 108.562 108.800 -0.006 0.000 2.328 115 G HA2 0.223 4.183 3.960 -0.000 0.000 0.295 115 G HA3 0.223 4.183 3.960 -0.000 0.000 0.295 115 G C -1.550 173.274 174.900 -0.127 0.000 1.413 115 G CA -0.680 44.229 45.100 -0.317 0.000 0.817 115 G HN -0.125 nan 8.290 nan 0.000 0.546 116 T N -0.129 114.273 114.554 -0.255 0.000 2.881 116 T HA 0.623 4.973 4.350 -0.000 0.000 0.290 116 T C -0.842 173.805 174.700 -0.088 0.000 1.000 116 T CA -0.409 61.519 62.100 -0.286 0.000 0.978 116 T CB 1.871 70.184 68.868 -0.924 0.000 0.997 116 T HN 0.690 nan 8.240 nan 0.000 0.443 117 V N 4.716 124.615 119.914 -0.025 0.000 2.487 117 V HA 0.582 4.702 4.120 -0.000 0.000 0.298 117 V C -0.584 175.525 176.094 0.026 0.000 1.028 117 V CA -0.744 61.579 62.300 0.039 0.000 0.860 117 V CB 1.460 33.275 31.823 -0.014 0.000 0.991 117 V HN 0.780 nan 8.190 nan 0.000 0.427 118 I N 3.242 123.834 120.570 0.037 0.000 2.447 118 I HA 0.357 4.527 4.170 -0.000 0.000 0.287 118 I C -0.630 175.498 176.117 0.019 0.000 1.023 118 I CA -0.519 60.802 61.300 0.035 0.000 1.083 118 I CB 2.093 40.113 38.000 0.033 0.000 1.245 118 I HN 0.482 nan 8.210 nan 0.000 0.434 119 D N 5.885 126.296 120.400 0.018 0.000 2.551 119 D HA 0.503 5.143 4.640 -0.000 0.000 0.223 119 D C 0.305 176.586 176.300 -0.032 0.000 1.144 119 D CA 0.693 54.693 54.000 -0.001 0.000 1.025 119 D CB 0.132 40.938 40.800 0.011 0.000 1.085 119 D HN 0.843 nan 8.370 nan 0.000 0.506 120 G N 0.075 108.827 108.800 -0.080 0.000 2.373 120 G HA2 0.280 4.240 3.960 -0.000 0.000 0.250 120 G HA3 0.280 4.240 3.960 -0.000 0.000 0.250 120 G C -1.011 173.798 174.900 -0.153 0.000 1.304 120 G CA -0.163 44.844 45.100 -0.155 0.000 0.948 120 G HN 0.712 nan 8.290 nan 0.000 0.474 121 V N -2.572 117.274 119.914 -0.114 0.000 3.102 121 V HA 1.038 5.158 4.120 -0.000 0.000 0.312 121 V C 0.207 176.337 176.094 0.061 0.000 1.135 121 V CA -0.126 62.152 62.300 -0.037 0.000 1.022 121 V CB 1.218 33.018 31.823 -0.039 0.000 1.056 121 V HN 2.606 nan 8.190 nan 0.000 0.436 122 A N 2.088 124.974 122.820 0.110 0.000 2.423 122 A HA 0.998 5.318 4.320 -0.000 0.000 0.304 122 A C -0.253 177.421 177.584 0.151 0.000 1.104 122 A CA -0.870 51.272 52.037 0.174 0.000 0.757 122 A CB 1.851 20.983 19.000 0.220 0.000 1.313 122 A HN 1.279 nan 8.150 nan 0.000 0.423 123 R N -0.249 120.333 120.500 0.136 0.000 3.006 123 R HA 0.661 5.001 4.340 -0.000 0.000 0.235 123 R C -1.216 175.128 176.300 0.073 0.000 1.362 123 R CA -0.325 55.820 56.100 0.074 0.000 1.067 123 R CB 0.460 30.766 30.300 0.010 0.000 1.396 123 R HN 0.466 nan 8.270 nan 0.000 0.504 124 D N 0.191 120.610 120.400 0.032 0.000 2.708 124 D HA -0.127 4.513 4.640 -0.000 0.000 0.236 124 D C 1.025 177.356 176.300 0.053 0.000 1.146 124 D CA 0.618 54.634 54.000 0.027 0.000 0.662 124 D CB -0.524 40.278 40.800 0.004 0.000 1.059 124 D HN 0.484 nan 8.370 nan 0.000 0.428 125 I N 0.089 120.694 120.570 0.058 0.000 2.361 125 I HA -0.188 3.982 4.170 -0.000 0.000 0.251 125 I C 2.088 178.232 176.117 0.045 0.000 1.133 125 I CA 1.131 62.468 61.300 0.062 0.000 1.413 125 I CB -0.432 37.600 38.000 0.054 0.000 1.073 125 I HN 0.073 nan 8.210 nan 0.000 0.424 126 D N 0.686 121.107 120.400 0.035 0.000 2.117 126 D HA -0.122 4.518 4.640 -0.000 0.000 0.198 126 D C 2.108 178.427 176.300 0.031 0.000 0.982 126 D CA 1.558 55.575 54.000 0.029 0.000 0.828 126 D CB -0.043 40.771 40.800 0.024 0.000 0.967 126 D HN 0.294 nan 8.370 nan 0.000 0.464 127 T N 0.903 115.475 114.554 0.030 0.000 2.777 127 T HA -0.079 4.271 4.350 -0.000 0.000 0.266 127 T C 2.326 177.031 174.700 0.009 0.000 1.040 127 T CA 0.642 62.753 62.100 0.019 0.000 1.141 127 T CB -0.228 68.646 68.868 0.009 0.000 0.868 127 T HN -0.027 nan 8.240 nan 0.000 0.444 128 V N 1.417 121.358 119.914 0.045 0.000 2.343 128 V HA -0.132 3.988 4.120 -0.000 0.000 0.247 128 V C 2.378 178.520 176.094 0.081 0.000 1.051 128 V CA 1.408 63.768 62.300 0.100 0.000 1.036 128 V CB -0.670 31.261 31.823 0.180 0.000 0.654 128 V HN 0.471 nan 8.190 nan 0.000 0.451 129 I N 0.709 121.307 120.570 0.047 0.000 2.226 129 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 129 I C 2.424 178.561 176.117 0.033 0.000 1.100 129 I CA 2.161 63.477 61.300 0.028 0.000 1.374 129 I CB -0.486 37.525 38.000 0.017 0.000 1.057 129 I HN 0.408 nan 8.210 nan 0.000 0.413 130 N N 0.309 119.029 118.700 0.034 0.000 2.244 130 N HA -0.150 4.590 4.740 -0.000 0.000 0.183 130 N C 1.628 177.165 175.510 0.044 0.000 1.016 130 N CA 1.305 54.377 53.050 0.037 0.000 0.866 130 N CB -0.098 38.413 38.487 0.040 0.000 0.980 130 N HN 0.288 nan 8.380 nan 0.000 0.430 131 C N 0.564 119.890 119.300 0.043 0.000 2.576 131 C HA 0.210 4.670 4.460 -0.000 0.000 0.267 131 C C 0.832 175.877 174.990 0.092 0.000 1.364 131 C CA -0.128 58.922 59.018 0.053 0.000 1.723 131 C CB -2.208 25.527 27.740 -0.008 0.000 1.778 131 C HN 0.628 nan 8.230 nan 0.000 0.572 132 N N -0.307 118.440 118.700 0.078 0.000 2.727 132 N HA -0.267 4.473 4.740 -0.000 0.000 0.249 132 N C -0.615 174.954 175.510 0.098 0.000 1.048 132 N CA 0.072 53.161 53.050 0.064 0.000 0.714 132 N CB -0.791 37.726 38.487 0.049 0.000 0.959 132 N HN 0.732 nan 8.380 nan 0.000 0.544 133 Y N 1.143 121.437 120.300 -0.009 0.000 2.316 133 Y HA 0.432 4.981 4.550 -0.000 0.000 0.331 133 Y C -2.184 173.681 175.900 -0.058 0.000 1.083 133 Y CA -2.128 55.974 58.100 0.003 0.000 1.206 133 Y CB 1.079 39.571 38.460 0.053 0.000 1.195 133 Y HN 0.078 nan 8.280 nan 0.000 0.497 134 P HA 0.108 nan 4.420 nan 0.000 0.273 134 P C -1.344 175.510 177.300 -0.743 0.000 1.319 134 P CA 0.086 62.848 63.100 -0.563 0.000 0.885 134 P CB 0.269 31.851 31.700 -0.196 0.000 1.015 135 L N 5.417 126.181 121.223 -0.765 0.000 2.341 135 L HA 0.647 4.987 4.340 -0.000 0.000 0.278 135 L C -1.471 174.914 176.870 -0.808 0.000 1.005 135 L CA -0.452 54.053 54.840 -0.558 0.000 0.818 135 L CB 0.521 42.438 42.059 -0.238 0.000 1.259 135 L HN 0.080 nan 8.230 nan 0.000 0.418 136 F N 3.849 123.709 119.950 -0.149 0.000 2.539 136 F HA 0.789 5.316 4.527 -0.000 0.000 0.318 136 F C 0.195 175.952 175.800 -0.072 0.000 1.135 136 F CA -0.250 57.694 58.000 -0.092 0.000 0.915 136 F CB 2.201 41.146 39.000 -0.092 0.000 1.176 136 F HN 0.642 nan 8.300 nan 0.000 0.440 137 S N 1.767 117.520 115.700 0.088 0.000 2.672 137 S HA 0.515 4.984 4.470 -0.000 0.000 0.271 137 S C -0.206 174.414 174.600 0.034 0.000 1.171 137 S CA -1.220 57.005 58.200 0.042 0.000 0.817 137 S CB 1.833 65.042 63.200 0.015 0.000 1.150 137 S HN 0.639 nan 8.310 nan 0.000 0.478 138 R N 0.405 120.902 120.500 -0.006 0.000 2.320 138 R HA 0.477 4.817 4.340 -0.000 0.000 0.211 138 R C 1.007 177.341 176.300 0.057 0.000 0.931 138 R CA 0.524 56.630 56.100 0.011 0.000 1.071 138 R CB -0.056 30.213 30.300 -0.051 0.000 1.025 138 R HN 0.993 nan 8.270 nan 0.000 0.495 139 G N 0.669 109.490 108.800 0.035 0.000 2.320 139 G HA2 0.007 3.967 3.960 -0.000 0.000 0.274 139 G HA3 0.007 3.967 3.960 -0.000 0.000 0.274 139 G C -1.573 173.375 174.900 0.079 0.000 1.324 139 G CA -1.114 44.033 45.100 0.078 0.000 0.957 139 G HN 0.128 nan 8.290 nan 0.000 0.481 140 R N -0.929 119.648 120.500 0.128 0.000 2.628 140 R HA 0.787 5.126 4.340 -0.000 0.000 0.288 140 R C -1.121 175.350 176.300 0.284 0.000 0.980 140 R CA -0.608 55.587 56.100 0.158 0.000 0.891 140 R CB 2.307 32.680 30.300 0.121 0.000 1.188 140 R HN 0.582 nan 8.270 nan 0.000 0.450 144 S N 0.543 116.209 115.700 -0.057 0.000 2.573 144 S HA 0.308 4.778 4.470 -0.000 0.000 0.277 144 S C 1.180 175.780 174.600 0.000 0.000 1.346 144 S CA 0.762 58.946 58.200 -0.027 0.000 1.034 144 S CB 0.996 64.180 63.200 -0.027 0.000 0.879 144 S HN 0.714 nan 8.310 nan 0.000 0.528 145 A N 3.614 126.432 122.820 -0.004 0.000 2.019 145 A HA 0.010 4.330 4.320 -0.000 0.000 0.219 145 A C 1.175 178.777 177.584 0.030 0.000 1.164 145 A CA 0.988 53.026 52.037 0.003 0.000 0.644 145 A CB -0.509 18.486 19.000 -0.009 0.000 0.805 145 A HN 0.829 nan 8.150 nan 0.000 0.449 146 K N 0.605 121.019 120.400 0.024 0.000 2.491 146 K HA -0.067 4.253 4.320 -0.000 0.000 0.279 146 K C -0.224 176.393 176.600 0.029 0.000 1.026 146 K CA 0.920 57.223 56.287 0.028 0.000 1.070 146 K CB -0.356 32.152 32.500 0.013 0.000 0.887 146 K HN 0.560 nan 8.250 nan 0.000 0.481 147 N N 2.306 121.028 118.700 0.036 0.000 2.753 147 N HA -0.249 4.491 4.740 -0.000 0.000 0.251 147 N C -0.009 175.524 175.510 0.038 0.000 1.097 147 N CA 1.271 54.341 53.050 0.034 0.000 0.786 147 N CB -0.492 38.010 38.487 0.025 0.000 1.137 147 N HN 0.680 nan 8.380 nan 0.000 0.566 148 R N -1.623 118.903 120.500 0.044 0.000 2.320 148 R HA 0.219 4.559 4.340 -0.000 0.000 0.193 148 R C 0.331 176.662 176.300 0.052 0.000 0.885 148 R CA 0.750 56.878 56.100 0.046 0.000 1.085 148 R CB 0.865 31.194 30.300 0.047 0.000 1.253 148 R HN 0.112 nan 8.270 nan 0.000 0.636 149 T N 0.917 115.508 114.554 0.061 0.000 2.900 149 T HA 0.301 4.650 4.350 -0.000 0.000 0.303 149 T C -1.909 172.896 174.700 0.176 0.000 1.142 149 T CA -0.717 61.441 62.100 0.097 0.000 1.007 149 T CB 2.012 70.905 68.868 0.042 0.000 1.156 149 T HN 0.216 nan 8.240 nan 0.000 0.490 150 Q N 2.713 122.651 119.800 0.230 0.000 2.423 150 Q HA 0.668 5.008 4.340 -0.000 0.000 0.278 150 Q C -1.278 174.841 176.000 0.198 0.000 1.097 150 Q CA -1.142 54.791 55.803 0.217 0.000 0.809 150 Q CB 1.991 30.794 28.738 0.107 0.000 1.391 150 Q HN 0.532 nan 8.270 nan 0.000 0.428 151 L N 2.479 123.732 121.223 0.050 0.000 2.513 151 L HA 0.066 4.406 4.340 -0.000 0.000 0.272 151 L C 0.981 177.772 176.870 -0.132 0.000 1.187 151 L CA 0.859 55.555 54.840 -0.240 0.000 0.895 151 L CB 0.501 42.451 42.059 -0.182 0.000 1.147 151 L HN 0.927 nan 8.230 nan 0.000 0.483 152 K N 3.850 124.148 120.400 -0.171 0.000 2.172 152 K HA 0.444 4.764 4.320 -0.000 0.000 0.203 152 K C -0.042 176.498 176.600 -0.099 0.000 1.040 152 K CA 0.682 56.913 56.287 -0.092 0.000 0.974 152 K CB 0.367 32.830 32.500 -0.062 0.000 0.857 152 K HN 0.728 nan 8.250 nan 0.000 0.464 153 A N 0.375 123.108 122.820 -0.145 0.000 2.597 153 A HA 0.459 4.778 4.320 -0.000 0.000 0.292 153 A C -1.316 176.168 177.584 -0.166 0.000 1.057 153 A CA -0.592 51.373 52.037 -0.121 0.000 0.674 153 A CB 1.207 20.153 19.000 -0.091 0.000 1.278 153 A HN 0.085 nan 8.150 nan 0.000 0.416 154 V N -1.193 118.638 119.914 -0.138 0.000 2.919 154 V HA 0.802 4.922 4.120 -0.000 0.000 0.316 154 V C 0.080 176.014 176.094 -0.265 0.000 1.077 154 V CA -0.554 61.624 62.300 -0.203 0.000 0.977 154 V CB 1.543 33.327 31.823 -0.065 0.000 1.039 154 V HN 1.243 nan 8.190 nan 0.000 0.441 155 Q N -0.555 118.976 119.800 -0.447 0.000 2.468 155 Q HA -0.151 4.189 4.340 -0.000 0.000 0.289 155 Q C -0.212 175.680 176.000 -0.181 0.000 1.299 155 Q CA 1.163 56.736 55.803 -0.383 0.000 0.838 155 Q CB -2.055 26.457 28.738 -0.376 0.000 1.195 155 Q HN 1.509 nan 8.270 nan 0.000 0.456 156 V N -3.894 115.923 119.914 -0.161 0.000 3.019 156 V HA 0.826 4.946 4.120 -0.000 0.000 0.317 156 V C -2.351 173.678 176.094 -0.108 0.000 1.094 156 V CA -2.609 59.628 62.300 -0.106 0.000 1.000 156 V CB 1.802 33.567 31.823 -0.096 0.000 1.060 156 V HN -0.117 nan 8.190 nan 0.000 0.443 157 P HA 0.380 nan 4.420 nan 0.000 0.268 157 P C -0.829 176.415 177.300 -0.094 0.000 1.205 157 P CA 0.134 63.159 63.100 -0.124 0.000 0.771 157 P CB 0.448 32.052 31.700 -0.160 0.000 0.858 158 L N 2.017 123.192 121.223 -0.080 0.000 2.319 158 L HA 0.629 4.969 4.340 -0.000 0.000 0.267 158 L C -0.339 176.500 176.870 -0.051 0.000 1.011 158 L CA -1.271 53.536 54.840 -0.056 0.000 0.818 158 L CB 2.048 44.083 42.059 -0.040 0.000 1.316 158 L HN 0.017 nan 8.230 nan 0.000 0.432 159 V N 3.092 122.984 119.914 -0.036 0.000 2.443 159 V HA 0.481 4.601 4.120 -0.000 0.000 0.293 159 V C -0.332 175.751 176.094 -0.019 0.000 1.021 159 V CA -0.224 62.057 62.300 -0.032 0.000 0.848 159 V CB 1.808 33.613 31.823 -0.031 0.000 0.998 159 V HN 0.473 nan 8.190 nan 0.000 0.424 160 I N 3.731 124.290 120.570 -0.018 0.000 2.447 160 I HA 0.460 4.630 4.170 -0.000 0.000 0.287 160 I C -0.254 175.856 176.117 -0.012 0.000 1.023 160 I CA -0.558 60.736 61.300 -0.011 0.000 1.083 160 I CB 1.924 39.918 38.000 -0.010 0.000 1.245 160 I HN 0.574 nan 8.210 nan 0.000 0.434 161 D N 5.166 125.562 120.400 -0.006 0.000 2.708 161 D HA -0.197 4.443 4.640 -0.000 0.000 0.236 161 D C 1.179 177.473 176.300 -0.011 0.000 1.146 161 D CA 1.620 55.617 54.000 -0.006 0.000 0.662 161 D CB -0.938 39.859 40.800 -0.005 0.000 1.059 161 D HN 1.171 nan 8.370 nan 0.000 0.428 162 G N -1.186 107.606 108.800 -0.013 0.000 2.189 162 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.267 162 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.267 162 G C 0.256 175.142 174.900 -0.022 0.000 0.975 162 G CA 0.420 45.510 45.100 -0.017 0.000 0.644 162 G HN 0.470 nan 8.290 nan 0.000 0.537 163 I N 1.816 122.372 120.570 -0.024 0.000 2.336 163 I HA 0.383 4.553 4.170 -0.000 0.000 0.292 163 I C 0.691 176.786 176.117 -0.037 0.000 0.991 163 I CA -0.698 60.585 61.300 -0.029 0.000 1.227 163 I CB 0.968 38.952 38.000 -0.026 0.000 1.366 163 I HN -0.043 nan 8.210 nan 0.000 0.466 164 T N 7.516 122.041 114.554 -0.047 0.000 2.817 164 T HA 0.571 4.921 4.350 -0.000 0.000 0.293 164 T C 0.268 174.929 174.700 -0.065 0.000 0.964 164 T CA -0.110 61.951 62.100 -0.065 0.000 1.085 164 T CB 0.676 69.490 68.868 -0.090 0.000 0.921 164 T HN 0.240 nan 8.240 nan 0.000 0.502 165 I N 3.707 124.237 120.570 -0.066 0.000 2.362 165 I HA 0.267 4.437 4.170 -0.000 0.000 0.289 165 I C 0.210 176.282 176.117 -0.076 0.000 0.994 165 I CA -0.788 60.480 61.300 -0.054 0.000 1.158 165 I CB 1.377 39.356 38.000 -0.035 0.000 1.315 165 I HN 0.309 nan 8.210 nan 0.000 0.451 166 Q N 6.992 126.751 119.800 -0.069 0.000 2.230 166 Q HA 0.440 4.780 4.340 -0.000 0.000 0.253 166 Q C -2.407 173.612 176.000 0.031 0.000 0.919 166 Q CA -2.053 53.697 55.803 -0.088 0.000 0.908 166 Q CB 1.502 30.135 28.738 -0.176 0.000 1.245 166 Q HN 0.241 nan 8.270 nan 0.000 0.437 167 P HA 0.024 nan 4.420 nan 0.000 0.265 167 P C 0.634 178.070 177.300 0.226 0.000 1.193 167 P CA 0.893 64.047 63.100 0.090 0.000 0.765 167 P CB 0.429 32.159 31.700 0.051 0.000 0.823 168 G N 1.572 110.472 108.800 0.167 0.000 2.213 168 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.236 168 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.236 168 G C 0.068 175.051 174.900 0.139 0.000 0.991 168 G CA -0.261 44.950 45.100 0.186 0.000 0.629 168 G HN 0.497 nan 8.290 nan 0.000 0.517 169 D N 0.275 120.745 120.400 0.117 0.000 2.368 169 D HA 0.477 5.117 4.640 -0.000 0.000 0.240 169 D C 0.896 177.226 176.300 0.050 0.000 1.169 169 D CA -0.175 53.871 54.000 0.076 0.000 0.906 169 D CB 1.312 42.143 40.800 0.052 0.000 1.187 169 D HN 0.377 nan 8.370 nan 0.000 0.435 173 C N 3.688 122.777 119.300 -0.351 0.000 2.626 173 C HA 1.015 5.475 4.460 -0.000 0.000 0.310 173 C C -0.424 174.377 174.990 -0.315 0.000 1.191 173 C CA -0.343 58.300 59.018 -0.627 0.000 1.517 173 C CB 1.517 28.267 27.740 -1.649 0.000 2.102 173 C HN 1.105 nan 8.230 nan 0.000 0.479 174 D N 0.165 120.497 120.400 -0.113 0.000 3.057 174 D HA 0.371 5.011 4.640 -0.000 0.000 0.328 174 D C 1.060 177.499 176.300 0.232 0.000 1.317 174 D CA 0.076 54.161 54.000 0.142 0.000 0.973 174 D CB 0.042 40.877 40.800 0.059 0.000 1.424 174 D HN 0.544 nan 8.370 nan 0.000 0.569 175 G N -0.736 108.151 108.800 0.145 0.000 2.470 175 G HA2 -0.140 3.819 3.960 -0.000 0.000 0.220 175 G HA3 -0.140 3.819 3.960 -0.000 0.000 0.220 175 G C 1.037 175.992 174.900 0.092 0.000 1.121 175 G CA 1.016 46.184 45.100 0.114 0.000 0.766 175 G HN 0.345 nan 8.290 nan 0.000 0.553 176 S N -0.288 115.453 115.700 0.067 0.000 2.558 176 S HA 0.450 4.920 4.470 -0.000 0.000 0.217 176 S C 1.152 175.772 174.600 0.034 0.000 0.975 176 S CA 0.582 58.806 58.200 0.039 0.000 0.912 176 S CB 0.229 63.440 63.200 0.018 0.000 0.776 176 S HN 1.111 nan 8.310 nan 0.000 0.526 177 G N 0.073 108.902 108.800 0.047 0.000 2.342 177 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.220 177 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.220 177 G C -1.028 173.783 174.900 -0.148 0.000 1.243 177 G CA -0.560 44.547 45.100 0.012 0.000 1.083 177 G HN 0.346 nan 8.290 nan 0.000 0.500 178 C N -0.191 119.010 119.300 -0.164 0.000 2.417 178 C HA 0.792 5.252 4.460 -0.000 0.000 0.324 178 C C 0.368 175.272 174.990 -0.143 0.000 1.240 178 C CA -0.548 58.323 59.018 -0.246 0.000 1.632 178 C CB 0.736 28.326 27.740 -0.250 0.000 2.241 178 C HN 0.762 nan 8.230 nan 0.000 0.499 179 V N 3.412 123.240 119.914 -0.143 0.000 2.604 179 V HA 0.511 4.631 4.120 -0.000 0.000 0.305 179 V C -0.358 175.688 176.094 -0.080 0.000 1.043 179 V CA -0.481 61.765 62.300 -0.090 0.000 0.888 179 V CB 1.847 33.626 31.823 -0.073 0.000 0.995 179 V HN 0.681 nan 8.190 nan 0.000 0.429 180 V N 5.231 125.112 119.914 -0.055 0.000 2.350 180 V HA 0.410 4.530 4.120 -0.000 0.000 0.276 180 V C -0.148 175.930 176.094 -0.026 0.000 1.028 180 V CA -0.502 61.774 62.300 -0.039 0.000 0.860 180 V CB 1.618 33.422 31.823 -0.033 0.000 0.990 180 V HN 0.611 nan 8.190 nan 0.000 0.453 181 V N 7.856 127.760 119.914 -0.018 0.000 2.334 181 V HA 0.345 4.465 4.120 -0.000 0.000 0.281 181 V C -2.336 173.764 176.094 0.009 0.000 1.016 181 V CA -2.121 60.174 62.300 -0.008 0.000 0.832 181 V CB 1.664 33.480 31.823 -0.012 0.000 0.999 181 V HN 0.711 nan 8.190 nan 0.000 0.439 182 P HA 0.061 nan 4.420 nan 0.000 0.267 182 P C 0.917 178.239 177.300 0.037 0.000 1.205 182 P CA -0.051 63.074 63.100 0.042 0.000 0.765 182 P CB 0.488 32.214 31.700 0.043 0.000 0.828 183 Q N 3.132 122.966 119.800 0.058 0.000 2.181 183 Q HA -0.262 4.078 4.340 -0.000 0.000 0.205 183 Q C 1.214 177.207 176.000 -0.012 0.000 0.980 183 Q CA 1.600 57.422 55.803 0.030 0.000 0.862 183 Q CB -0.632 28.138 28.738 0.053 0.000 0.905 183 Q HN 0.534 nan 8.270 nan 0.000 0.429 184 Q N 0.384 120.161 119.800 -0.038 0.000 2.291 184 Q HA 0.041 4.381 4.340 -0.000 0.000 0.205 184 Q C 1.632 177.613 176.000 -0.032 0.000 0.970 184 Q CA 0.835 56.600 55.803 -0.063 0.000 0.876 184 Q CB 0.157 28.837 28.738 -0.096 0.000 0.935 184 Q HN 0.452 nan 8.270 nan 0.000 0.455 185 L N -0.921 120.294 121.223 -0.014 0.000 2.693 185 L HA 0.259 4.599 4.340 -0.000 0.000 0.235 185 L C 1.916 178.781 176.870 -0.008 0.000 1.127 185 L CA -0.134 54.700 54.840 -0.010 0.000 0.914 185 L CB -0.080 41.976 42.059 -0.005 0.000 1.193 185 L HN 0.098 nan 8.230 nan 0.000 0.502 186 A N 1.015 123.831 122.820 -0.006 0.000 1.877 186 A HA -0.166 4.153 4.320 -0.000 0.000 0.216 186 A C 2.565 180.145 177.584 -0.006 0.000 1.186 186 A CA 1.900 53.934 52.037 -0.004 0.000 0.620 186 A CB -0.409 18.592 19.000 0.001 0.000 0.822 186 A HN 0.370 nan 8.150 nan 0.000 0.443 187 A N -0.458 122.357 122.820 -0.007 0.000 1.902 187 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 187 A C 2.040 179.620 177.584 -0.007 0.000 1.181 187 A CA 1.862 53.894 52.037 -0.007 0.000 0.623 187 A CB -0.553 18.443 19.000 -0.008 0.000 0.818 187 A HN 0.688 nan 8.150 nan 0.000 0.443 188 E N -0.246 119.949 120.200 -0.008 0.000 2.051 188 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 188 E C 1.866 178.462 176.600 -0.007 0.000 0.991 188 E CA 1.507 57.903 56.400 -0.007 0.000 0.799 188 E CB -0.143 29.552 29.700 -0.008 0.000 0.748 188 E HN 0.294 nan 8.360 nan 0.000 0.449 189 V N 0.515 120.425 119.914 -0.007 0.000 2.343 189 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 189 V C 2.403 178.493 176.094 -0.007 0.000 1.051 189 V CA 1.447 63.743 62.300 -0.007 0.000 1.036 189 V CB -0.237 31.581 31.823 -0.008 0.000 0.654 189 V HN 0.226 nan 8.190 nan 0.000 0.451 190 V N -0.358 119.551 119.914 -0.008 0.000 2.343 190 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 190 V C 2.358 178.450 176.094 -0.004 0.000 1.051 190 V CA 2.023 64.318 62.300 -0.007 0.000 1.036 190 V CB -0.585 31.232 31.823 -0.009 0.000 0.654 190 V HN 0.511 nan 8.190 nan 0.000 0.451 191 L N 0.260 121.480 121.223 -0.004 0.000 2.046 191 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 191 L C 2.575 179.444 176.870 -0.001 0.000 1.077 191 L CA 1.913 56.752 54.840 -0.002 0.000 0.747 191 L CB -0.682 41.376 42.059 -0.002 0.000 0.896 191 L HN 0.179 nan 8.230 nan 0.000 0.432 192 R N -0.680 119.818 120.500 -0.002 0.000 2.092 192 R HA -0.075 4.265 4.340 -0.000 0.000 0.231 192 R C 2.238 178.537 176.300 -0.001 0.000 1.119 192 R CA 1.185 57.284 56.100 -0.002 0.000 0.970 192 R CB -0.630 29.668 30.300 -0.004 0.000 0.864 192 R HN 0.520 nan 8.270 nan 0.000 0.440 193 A N 1.174 123.993 122.820 -0.002 0.000 1.933 193 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 193 A C 2.132 179.718 177.584 0.003 0.000 1.175 193 A CA 1.085 53.121 52.037 -0.001 0.000 0.628 193 A CB -0.440 18.558 19.000 -0.004 0.000 0.814 193 A HN 0.163 nan 8.150 nan 0.000 0.444 194 R N -0.533 119.970 120.500 0.005 0.000 2.081 194 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 194 R C 2.390 178.695 176.300 0.008 0.000 1.131 194 R CA 1.332 57.437 56.100 0.009 0.000 0.960 194 R CB -0.399 29.907 30.300 0.009 0.000 0.856 194 R HN 0.497 nan 8.270 nan 0.000 0.436 195 A N 0.277 123.100 122.820 0.005 0.000 1.877 195 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 195 A C 2.298 179.884 177.584 0.003 0.000 1.186 195 A CA 1.582 53.621 52.037 0.004 0.000 0.620 195 A CB -0.677 18.324 19.000 0.002 0.000 0.822 195 A HN 0.187 nan 8.150 nan 0.000 0.443 196 V N 0.437 120.353 119.914 0.003 0.000 2.282 196 V HA -0.315 3.805 4.120 -0.000 0.000 0.249 196 V C 2.477 178.573 176.094 0.004 0.000 1.057 196 V CA 2.421 64.722 62.300 0.002 0.000 1.032 196 V CB -0.860 30.964 31.823 0.001 0.000 0.645 196 V HN 0.627 nan 8.190 nan 0.000 0.447 197 E N -0.528 119.676 120.200 0.006 0.000 2.106 197 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 197 E C 2.313 178.917 176.600 0.007 0.000 0.984 197 E CA 1.168 57.573 56.400 0.008 0.000 0.806 197 E CB -0.138 29.570 29.700 0.013 0.000 0.750 197 E HN 0.694 nan 8.360 nan 0.000 0.458 198 Q N 0.132 119.936 119.800 0.007 0.000 2.046 198 Q HA -0.106 4.234 4.340 -0.000 0.000 0.200 198 Q C 2.271 178.273 176.000 0.004 0.000 0.975 198 Q CA 1.667 57.474 55.803 0.006 0.000 0.836 198 Q CB -0.105 28.637 28.738 0.006 0.000 0.896 198 Q HN 0.179 nan 8.270 nan 0.000 0.428 199 T N 1.191 115.747 114.554 0.003 0.000 2.684 199 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 199 T C 1.519 176.220 174.700 0.002 0.000 1.036 199 T CA 1.492 63.594 62.100 0.002 0.000 1.148 199 T CB -0.192 68.677 68.868 0.002 0.000 0.863 199 T HN 0.331 nan 8.240 nan 0.000 0.436 200 E N 0.412 120.613 120.200 0.002 0.000 2.106 200 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 200 E C 2.424 179.026 176.600 0.002 0.000 0.984 200 E CA 0.596 56.997 56.400 0.002 0.000 0.806 200 E CB -0.113 29.588 29.700 0.003 0.000 0.750 200 E HN 0.349 nan 8.360 nan 0.000 0.458 201 R N 1.259 121.760 120.500 0.002 0.000 2.091 201 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 201 R C 2.219 178.519 176.300 0.001 0.000 1.136 201 R CA 1.402 57.503 56.100 0.001 0.000 0.959 201 R CB 0.033 30.334 30.300 0.002 0.000 0.856 201 R HN 0.023 nan 8.270 nan 0.000 0.437 202 R N -0.023 120.478 120.500 0.001 0.000 2.092 202 R HA -0.066 4.274 4.340 -0.000 0.000 0.231 202 R C 2.325 178.625 176.300 0.001 0.000 1.119 202 R CA 1.568 57.668 56.100 0.001 0.000 0.970 202 R CB -0.256 30.045 30.300 0.001 0.000 0.864 202 R HN 0.329 nan 8.270 nan 0.000 0.440 203 I N 0.498 121.069 120.570 0.001 0.000 2.202 203 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 203 I C 2.208 178.326 176.117 0.000 0.000 1.091 203 I CA 1.283 62.584 61.300 0.001 0.000 1.368 203 I CB -0.183 37.817 38.000 0.001 0.000 1.058 203 I HN 0.093 nan 8.210 nan 0.000 0.410 204 I N 0.558 121.129 120.570 0.000 0.000 2.286 204 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 204 I C 2.423 178.540 176.117 -0.000 0.000 1.115 204 I CA 1.488 62.788 61.300 0.000 0.000 1.392 204 I CB -0.340 37.660 38.000 -0.000 0.000 1.065 204 I HN 0.248 nan 8.210 nan 0.000 0.418 205 E N 0.738 120.937 120.200 -0.001 0.000 2.107 205 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 205 E C 2.380 178.980 176.600 -0.001 0.000 0.982 205 E CA 1.099 57.498 56.400 -0.001 0.000 0.809 205 E CB -0.123 29.577 29.700 -0.001 0.000 0.756 205 E HN 0.509 nan 8.360 nan 0.000 0.459 206 A N 1.376 124.196 122.820 -0.000 0.000 1.877 206 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 206 A C 2.165 179.749 177.584 -0.000 0.000 1.186 206 A CA 1.131 53.167 52.037 -0.000 0.000 0.620 206 A CB -0.613 18.387 19.000 0.000 0.000 0.822 206 A HN 0.136 nan 8.150 nan 0.000 0.443 207 I N 0.606 121.176 120.570 -0.000 0.000 2.179 207 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 207 I C 2.885 179.002 176.117 -0.000 0.000 1.088 207 I CA 1.732 63.032 61.300 0.000 0.000 1.357 207 I CB -0.197 37.803 38.000 0.000 0.000 1.051 207 I HN 0.528 nan 8.210 nan 0.000 0.409 208 S N -0.108 115.592 115.700 -0.000 0.000 2.447 208 S HA -0.115 4.355 4.470 -0.000 0.000 0.233 208 S C 1.817 176.416 174.600 -0.001 0.000 1.006 208 S CA 1.058 59.258 58.200 -0.001 0.000 0.957 208 S CB -0.522 62.678 63.200 -0.001 0.000 0.773 208 S HN 0.511 nan 8.310 nan 0.000 0.507 209 S N -0.304 115.396 115.700 -0.001 0.000 2.577 209 S HA 0.559 5.029 4.470 -0.000 0.000 0.219 209 S C 1.314 175.914 174.600 -0.000 0.000 0.962 209 S CA 0.150 58.349 58.200 -0.000 0.000 0.921 209 S CB -0.010 63.190 63.200 -0.001 0.000 0.789 209 S HN 1.417 nan 8.310 nan 0.000 0.497 210 G N 0.919 109.719 108.800 -0.000 0.000 2.154 210 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.186 210 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.186 210 G C 0.001 174.901 174.900 -0.000 0.000 1.000 210 G CA -0.040 45.060 45.100 -0.000 0.000 0.664 210 G HN 0.863 nan 8.290 nan 0.000 0.513 211 S N -0.071 115.628 115.700 -0.000 0.000 2.584 211 S HA 0.618 5.088 4.470 -0.000 0.000 0.273 211 S C 0.932 175.532 174.600 0.000 0.000 1.311 211 S CA 1.010 59.210 58.200 0.000 0.000 1.034 211 S CB 1.220 64.420 63.200 0.000 0.000 0.939 211 S HN 1.034 nan 8.310 nan 0.000 0.513 212 T N 3.677 118.231 114.554 0.000 0.000 2.795 212 T HA 0.073 4.423 4.350 -0.000 0.000 0.314 212 T C 1.382 176.082 174.700 0.000 0.000 1.069 212 T CA -0.522 61.578 62.100 0.000 0.000 1.071 212 T CB 0.055 68.923 68.868 0.000 0.000 0.988 212 T HN 0.670 nan 8.240 nan 0.000 0.543 213 L N 2.315 123.539 121.223 0.000 0.000 2.083 213 L HA -0.017 4.323 4.340 -0.000 0.000 0.209 213 L C 2.320 179.190 176.870 0.000 0.000 1.083 213 L CA 2.211 57.051 54.840 0.000 0.000 0.752 213 L CB -1.233 40.826 42.059 0.000 0.000 0.899 213 L HN 0.959 nan 8.230 nan 0.000 0.433 214 E N -0.261 119.939 120.200 0.000 0.000 2.049 214 E HA -0.312 4.038 4.350 -0.000 0.000 0.198 214 E C 2.096 178.696 176.600 -0.000 0.000 1.007 214 E CA 1.918 58.318 56.400 -0.000 0.000 0.809 214 E CB -0.079 29.621 29.700 -0.000 0.000 0.749 214 E HN 0.602 nan 8.360 nan 0.000 0.450 215 Q N -0.351 119.449 119.800 0.000 0.000 2.124 215 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 215 Q C 2.124 178.124 176.000 0.000 0.000 0.977 215 Q CA 1.384 57.187 55.803 0.000 0.000 0.850 215 Q CB -0.133 28.605 28.738 0.000 0.000 0.901 215 Q HN 0.373 nan 8.270 nan 0.000 0.429 216 A N 1.021 123.841 122.820 0.000 0.000 1.969 216 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 216 A C 1.065 178.649 177.584 0.000 0.000 1.169 216 A CA 0.626 52.663 52.037 0.000 0.000 0.635 216 A CB -0.209 18.791 19.000 0.000 0.000 0.810 216 A HN 0.160 nan 8.150 nan 0.000 0.445 217 R N 0.000 120.500 120.500 0.000 0.000 2.786 217 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 217 R CA 0.000 56.100 56.100 0.000 0.000 0.921 217 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 217 R HN 0.000 nan 8.270 nan 0.000 0.535