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 3e08_1_E DATA FIRST_RESID 7 DATA SEQUENCE LRDLEPGIHT DLEGRLTYGG YLRLDQLLSA QQPLSEPAHH DEMLFIIQSQ DATA SEQUENCE TSELWLKLLA HELRAAIVHL QRDEVWQCRK VLARSKQVLR QLTEQWSVLE DATA SEQUENCE TLTPSEYMGF RDVLGPSSGF QSLQYRYIEF LLGNKNPQML QVFAYDPAGQ DATA SEQUENCE ARLREVLEAP SLYEEFLRYL ARFGHAIPQQ YQARDWTAAH VADDTLRPVF DATA SEQUENCE ERIYENTDRY WREYSLCEDL VDVETQFQLW RFRHMRTVMR VIGFKRGTGG DATA SEQUENCE SSGVGFLQQA LALTFFPELF DVRTSVGV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.865 176.870 -0.008 0.000 1.165 7 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 7 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 8 R N 1.645 122.139 120.500 -0.010 0.000 2.229 8 R HA 0.281 4.621 4.340 -0.001 0.000 0.332 8 R C -0.933 175.359 176.300 -0.014 0.000 0.989 8 R CA -0.527 55.565 56.100 -0.012 0.000 0.842 8 R CB 0.783 31.075 30.300 -0.014 0.000 1.119 8 R HN -0.069 nan 8.270 nan 0.000 0.456 9 D N 3.782 124.174 120.400 -0.014 0.000 2.382 9 D HA 0.037 4.676 4.640 -0.001 0.000 0.245 9 D C -0.074 176.214 176.300 -0.019 0.000 1.120 9 D CA -0.086 53.905 54.000 -0.015 0.000 0.890 9 D CB 1.033 41.825 40.800 -0.013 0.000 1.201 9 D HN 0.299 nan 8.370 nan 0.000 0.433 10 L N 2.703 123.914 121.223 -0.020 0.000 2.418 10 L HA 0.004 4.343 4.340 -0.001 0.000 0.274 10 L C 1.030 177.882 176.870 -0.029 0.000 1.135 10 L CA 0.488 55.313 54.840 -0.026 0.000 0.870 10 L CB 0.022 42.067 42.059 -0.024 0.000 1.154 10 L HN 0.196 nan 8.230 nan 0.000 0.462 11 E N 5.393 125.571 120.200 -0.036 0.000 2.413 11 E HA 0.061 4.410 4.350 -0.001 0.000 0.263 11 E C -2.050 174.521 176.600 -0.048 0.000 1.015 11 E CA -1.458 54.918 56.400 -0.040 0.000 0.916 11 E CB 0.209 29.881 29.700 -0.046 0.000 0.947 11 E HN 0.393 nan 8.360 nan 0.000 0.440 12 P HA 0.086 nan 4.420 nan 0.000 0.271 12 P C 0.451 177.711 177.300 -0.067 0.000 1.220 12 P CA 0.399 63.471 63.100 -0.045 0.000 0.768 12 P CB 1.020 32.702 31.700 -0.030 0.000 0.848 13 G N 2.753 111.496 108.800 -0.094 0.000 2.612 13 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.200 13 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.200 13 G C 0.139 174.854 174.900 -0.309 0.000 1.053 13 G CA -0.532 44.476 45.100 -0.154 0.000 0.707 13 G HN 0.486 nan 8.290 nan 0.000 0.497 14 I N 4.122 124.553 120.570 -0.233 0.000 2.741 14 I HA 0.126 4.295 4.170 -0.001 0.000 0.288 14 I C 0.530 176.505 176.117 -0.236 0.000 1.192 14 I CA -0.267 60.880 61.300 -0.256 0.000 1.426 14 I CB 0.326 38.255 38.000 -0.118 0.000 1.367 14 I HN 0.205 nan 8.210 nan 0.000 0.563 15 H N 5.733 124.799 119.070 -0.007 0.000 2.819 15 H HA 0.099 4.654 4.556 -0.001 0.000 0.303 15 H C 0.980 176.306 175.328 -0.003 0.000 1.058 15 H CA 0.025 56.071 56.048 -0.004 0.000 1.471 15 H CB 0.786 30.547 29.762 -0.002 0.000 1.480 15 H HN 0.674 nan 8.280 nan 0.000 0.517 16 T N -1.330 113.288 114.554 0.106 0.000 2.999 16 T HA -0.061 4.288 4.350 -0.001 0.000 0.247 16 T C 0.677 175.408 174.700 0.052 0.000 1.012 16 T CA -0.214 61.921 62.100 0.058 0.000 1.048 16 T CB 0.226 69.111 68.868 0.029 0.000 1.020 16 T HN 0.316 nan 8.240 nan 0.000 0.478 17 D N 1.359 121.793 120.400 0.057 0.000 2.453 17 D HA 0.293 4.932 4.640 -0.001 0.000 0.223 17 D C 0.313 176.630 176.300 0.028 0.000 1.183 17 D CA -0.374 53.648 54.000 0.036 0.000 0.933 17 D CB -0.014 40.804 40.800 0.030 0.000 1.038 17 D HN 0.336 nan 8.370 nan 0.000 0.513 18 L N 2.769 124.007 121.223 0.025 0.000 2.857 18 L HA 0.248 4.587 4.340 -0.001 0.000 0.249 18 L C 1.853 178.729 176.870 0.010 0.000 1.172 18 L CA -0.219 54.630 54.840 0.015 0.000 0.980 18 L CB 0.194 42.272 42.059 0.030 0.000 1.299 18 L HN 0.360 nan 8.230 nan 0.000 0.535 19 E N 1.553 121.759 120.200 0.009 0.000 2.097 19 E HA -0.185 4.164 4.350 -0.001 0.000 0.196 19 E C 1.672 178.274 176.600 0.004 0.000 1.000 19 E CA 1.456 57.861 56.400 0.008 0.000 0.804 19 E CB 0.088 29.793 29.700 0.007 0.000 0.740 19 E HN 0.446 nan 8.360 nan 0.000 0.454 20 G N -0.134 108.665 108.800 -0.002 0.000 3.805 20 G HA2 0.220 4.179 3.960 -0.001 0.000 0.290 20 G HA3 0.220 4.179 3.960 -0.001 0.000 0.290 20 G C -0.289 174.604 174.900 -0.011 0.000 1.077 20 G CA -0.468 44.629 45.100 -0.005 0.000 0.852 20 G HN -0.042 nan 8.290 nan 0.000 0.531 21 R N -0.876 119.617 120.500 -0.012 0.000 2.912 21 R HA 0.508 4.847 4.340 -0.001 0.000 0.262 21 R C -1.377 174.920 176.300 -0.005 0.000 1.057 21 R CA -1.128 54.959 56.100 -0.021 0.000 0.981 21 R CB 1.595 31.865 30.300 -0.049 0.000 1.201 21 R HN 0.086 nan 8.270 nan 0.000 0.484 22 L N 1.937 123.156 121.223 -0.006 0.000 2.433 22 L HA 0.150 4.489 4.340 -0.001 0.000 0.275 22 L C -0.040 176.849 176.870 0.032 0.000 1.128 22 L CA 0.689 55.540 54.840 0.019 0.000 0.875 22 L CB 0.575 42.646 42.059 0.020 0.000 1.171 22 L HN 0.773 nan 8.230 nan 0.000 0.463 23 T N 1.280 115.869 114.554 0.060 0.000 2.936 23 T HA 0.192 4.542 4.350 -0.001 0.000 0.282 23 T C 0.977 175.765 174.700 0.147 0.000 1.003 23 T CA -0.127 62.030 62.100 0.095 0.000 1.005 23 T CB 0.478 69.401 68.868 0.093 0.000 1.097 23 T HN 0.549 nan 8.240 nan 0.000 0.532 24 Y N 1.671 121.998 120.300 0.045 0.000 2.081 24 Y HA -0.057 4.492 4.550 -0.002 0.000 0.280 24 Y C 2.502 178.453 175.900 0.085 0.000 1.163 24 Y CA 2.460 60.600 58.100 0.066 0.000 1.135 24 Y CB -0.989 37.495 38.460 0.039 0.000 0.970 24 Y HN 0.817 nan 8.280 nan 0.000 0.498 25 G N -0.928 107.965 108.800 0.155 0.000 2.432 25 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.219 25 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.219 25 G C 1.824 176.715 174.900 -0.016 0.000 1.135 25 G CA 0.716 45.840 45.100 0.039 0.000 0.767 25 G HN 0.639 nan 8.290 nan 0.000 0.550 26 G N -0.155 108.660 108.800 0.026 0.000 2.394 26 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.214 26 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.214 26 G C 1.626 176.526 174.900 0.000 0.000 1.176 26 G CA 0.989 46.096 45.100 0.013 0.000 0.786 26 G HN 0.398 nan 8.290 nan 0.000 0.533 27 Y N 1.112 121.355 120.300 -0.096 0.000 2.181 27 Y HA 0.028 4.578 4.550 -0.001 0.000 0.288 27 Y C 2.200 178.006 175.900 -0.158 0.000 1.146 27 Y CA 1.278 59.310 58.100 -0.113 0.000 1.164 27 Y CB -0.090 38.306 38.460 -0.107 0.000 0.982 27 Y HN 0.084 nan 8.280 nan 0.000 0.515 28 L N 0.350 121.415 121.223 -0.263 0.000 2.591 28 L HA 0.067 4.406 4.340 -0.001 0.000 0.228 28 L C 0.360 177.068 176.870 -0.269 0.000 1.133 28 L CA 0.154 54.778 54.840 -0.360 0.000 0.880 28 L CB -0.119 41.709 42.059 -0.385 0.000 1.033 28 L HN 0.059 nan 8.230 nan 0.000 0.450 29 R N -0.060 120.317 120.500 -0.205 0.000 3.422 29 R HA -0.190 4.149 4.340 -0.001 0.000 0.267 29 R C 0.967 177.197 176.300 -0.117 0.000 1.074 29 R CA 0.387 56.399 56.100 -0.147 0.000 0.718 29 R CB -2.468 27.735 30.300 -0.160 0.000 1.157 29 R HN 0.411 nan 8.270 nan 0.000 0.440 30 L N -0.541 120.620 121.223 -0.103 0.000 2.141 30 L HA -0.169 4.170 4.340 -0.001 0.000 0.209 30 L C 1.731 178.574 176.870 -0.045 0.000 1.094 30 L CA 1.502 56.299 54.840 -0.073 0.000 0.763 30 L CB -0.236 41.798 42.059 -0.043 0.000 0.908 30 L HN 0.102 nan 8.230 nan 0.000 0.437 31 D N -0.265 120.113 120.400 -0.037 0.000 2.182 31 D HA -0.249 4.391 4.640 -0.001 0.000 0.201 31 D C 2.111 178.391 176.300 -0.034 0.000 0.986 31 D CA 1.215 55.198 54.000 -0.027 0.000 0.847 31 D CB 0.045 40.832 40.800 -0.022 0.000 0.942 31 D HN 0.426 nan 8.370 nan 0.000 0.467 32 Q N -0.316 119.455 119.800 -0.049 0.000 2.089 32 Q HA -0.051 4.288 4.340 -0.001 0.000 0.195 32 Q C 2.218 178.185 176.000 -0.055 0.000 0.963 32 Q CA 0.300 56.072 55.803 -0.051 0.000 0.834 32 Q CB -0.122 28.578 28.738 -0.063 0.000 0.906 32 Q HN 0.145 nan 8.270 nan 0.000 0.452 33 L N 0.601 121.782 121.223 -0.071 0.000 2.042 33 L HA -0.117 4.222 4.340 -0.001 0.000 0.210 33 L C 1.584 178.420 176.870 -0.056 0.000 1.076 33 L CA 1.608 56.402 54.840 -0.076 0.000 0.749 33 L CB -0.058 41.942 42.059 -0.098 0.000 0.893 33 L HN 0.298 nan 8.230 nan 0.000 0.432 34 L N -1.116 120.081 121.223 -0.043 0.000 2.685 34 L HA 0.166 4.505 4.340 -0.001 0.000 0.233 34 L C 1.227 178.084 176.870 -0.022 0.000 1.173 34 L CA 0.535 55.357 54.840 -0.030 0.000 0.961 34 L CB -0.362 41.686 42.059 -0.018 0.000 1.217 34 L HN 0.366 nan 8.230 nan 0.000 0.478 35 S N -2.014 113.671 115.700 -0.024 0.000 2.650 35 S HA 0.252 4.721 4.470 -0.001 0.000 0.240 35 S C 1.297 175.887 174.600 -0.017 0.000 1.007 35 S CA 0.182 58.372 58.200 -0.018 0.000 0.984 35 S CB 0.735 63.925 63.200 -0.016 0.000 0.910 35 S HN 0.186 nan 8.310 nan 0.000 0.509 36 A N 0.567 123.373 122.820 -0.023 0.000 2.251 36 A HA 0.385 4.704 4.320 -0.001 0.000 0.209 36 A C 0.396 177.971 177.584 -0.014 0.000 1.187 36 A CA -0.069 51.956 52.037 -0.020 0.000 0.823 36 A CB -0.119 18.862 19.000 -0.031 0.000 0.846 36 A HN 0.482 nan 8.150 nan 0.000 0.486 37 Q N 1.169 120.961 119.800 -0.014 0.000 2.398 37 Q HA 0.428 4.767 4.340 -0.001 0.000 0.251 37 Q C -0.896 175.101 176.000 -0.004 0.000 0.999 37 Q CA 0.183 55.980 55.803 -0.010 0.000 0.874 37 Q CB 1.178 29.906 28.738 -0.018 0.000 1.215 37 Q HN 0.245 nan 8.270 nan 0.000 0.470 38 Q N 2.765 122.568 119.800 0.006 0.000 2.932 38 Q HA 0.338 4.677 4.340 -0.001 0.000 0.248 38 Q C -2.373 173.636 176.000 0.015 0.000 0.982 38 Q CA -1.801 54.007 55.803 0.008 0.000 0.730 38 Q CB 1.066 29.811 28.738 0.012 0.000 1.249 38 Q HN 0.436 nan 8.270 nan 0.000 0.476 39 P HA 0.067 nan 4.420 nan 0.000 0.267 39 P C 0.525 177.830 177.300 0.008 0.000 1.200 39 P CA 0.014 63.112 63.100 -0.004 0.000 0.772 39 P CB 0.937 32.614 31.700 -0.038 0.000 0.855 40 L N -0.136 121.098 121.223 0.019 0.000 2.638 40 L HA 0.096 4.436 4.340 -0.001 0.000 0.232 40 L C 0.646 177.531 176.870 0.025 0.000 1.099 40 L CA 0.181 55.036 54.840 0.025 0.000 0.883 40 L CB -0.043 42.037 42.059 0.036 0.000 1.136 40 L HN 0.281 nan 8.230 nan 0.000 0.492 41 S N 1.186 116.901 115.700 0.025 0.000 2.537 41 S HA 0.086 4.555 4.470 -0.001 0.000 0.286 41 S C 0.123 174.744 174.600 0.036 0.000 1.299 41 S CA 0.249 58.476 58.200 0.045 0.000 1.067 41 S CB 0.736 63.978 63.200 0.070 0.000 0.864 41 S HN 0.157 nan 8.310 nan 0.000 0.494 42 E N 3.078 123.301 120.200 0.037 0.000 2.255 42 E HA 0.505 4.854 4.350 -0.001 0.000 0.256 42 E C -2.435 174.183 176.600 0.031 0.000 0.887 42 E CA -1.720 54.697 56.400 0.028 0.000 0.782 42 E CB 0.556 30.267 29.700 0.018 0.000 1.214 42 E HN 0.320 nan 8.360 nan 0.000 0.417 43 P HA 0.440 nan 4.420 nan 0.000 0.275 43 P C -0.931 176.392 177.300 0.038 0.000 1.266 43 P CA -0.748 62.367 63.100 0.025 0.000 0.793 43 P CB 0.524 32.234 31.700 0.016 0.000 1.074 44 A N 0.645 123.481 122.820 0.026 0.000 2.531 44 A HA 0.094 4.413 4.320 -0.001 0.000 0.236 44 A C 0.199 177.815 177.584 0.053 0.000 1.062 44 A CA 0.212 52.267 52.037 0.029 0.000 0.760 44 A CB -0.540 18.467 19.000 0.011 0.000 0.995 44 A HN 0.671 nan 8.150 nan 0.000 0.501 45 H N 1.186 120.228 119.070 -0.047 0.000 2.459 45 H HA 0.216 4.771 4.556 -0.001 0.000 0.332 45 H C 0.980 176.266 175.328 -0.070 0.000 1.094 45 H CA -0.112 55.918 56.048 -0.031 0.000 1.224 45 H CB 0.941 30.684 29.762 -0.032 0.000 1.449 45 H HN 1.005 nan 8.280 nan 0.000 0.484 46 H N 3.717 122.731 119.070 -0.094 0.000 2.390 46 H HA -0.131 4.424 4.556 -0.001 0.000 0.298 46 H C 0.791 176.165 175.328 0.077 0.000 1.106 46 H CA 2.393 58.434 56.048 -0.011 0.000 1.297 46 H CB 0.482 30.211 29.762 -0.055 0.000 1.375 46 H HN 0.640 nan 8.280 nan 0.000 0.509 47 D N -0.282 120.270 120.400 0.254 0.000 2.347 47 D HA -0.094 4.545 4.640 -0.001 0.000 0.213 47 D C 1.779 177.891 176.300 -0.313 0.000 0.985 47 D CA 0.479 54.514 54.000 0.059 0.000 0.879 47 D CB -0.048 40.977 40.800 0.375 0.000 0.919 47 D HN 0.645 nan 8.370 nan 0.000 0.526 48 E N 0.428 120.216 120.200 -0.686 0.000 2.153 48 E HA -0.194 4.155 4.350 -0.001 0.000 0.194 48 E C 1.949 178.403 176.600 -0.243 0.000 0.988 48 E CA 0.603 56.493 56.400 -0.849 0.000 0.811 48 E CB 0.080 29.301 29.700 -0.798 0.000 0.746 48 E HN 0.005 nan 8.360 nan 0.000 0.466 49 M N 0.650 120.129 119.600 -0.202 0.000 2.086 49 M HA -0.136 4.343 4.480 -0.001 0.000 0.261 49 M C 2.053 178.320 176.300 -0.054 0.000 1.067 49 M CA 1.148 56.378 55.300 -0.116 0.000 1.116 49 M CB -0.437 32.071 32.600 -0.152 0.000 1.348 49 M HN 0.306 nan 8.290 nan 0.000 0.407 50 L N -0.225 120.966 121.223 -0.053 0.000 2.042 50 L HA -0.171 4.168 4.340 -0.001 0.000 0.210 50 L C 2.105 179.029 176.870 0.091 0.000 1.076 50 L CA 1.989 56.842 54.840 0.021 0.000 0.749 50 L CB -1.383 40.709 42.059 0.055 0.000 0.893 50 L HN 0.424 nan 8.230 nan 0.000 0.432 51 F N 0.063 120.011 119.950 -0.004 0.000 2.095 51 F HA -0.226 4.301 4.527 -0.001 0.000 0.298 51 F C 2.225 178.057 175.800 0.053 0.000 1.104 51 F CA 2.083 60.135 58.000 0.088 0.000 1.232 51 F CB -0.279 38.855 39.000 0.224 0.000 0.987 51 F HN 0.106 nan 8.300 nan 0.000 0.475 52 I N -0.336 120.295 120.570 0.101 0.000 2.202 52 I HA -0.310 3.859 4.170 -0.001 0.000 0.242 52 I C 2.257 178.337 176.117 -0.063 0.000 1.091 52 I CA 0.735 62.035 61.300 0.000 0.000 1.368 52 I CB -0.458 37.568 38.000 0.042 0.000 1.058 52 I HN 0.101 nan 8.210 nan 0.000 0.410 53 I N 0.499 121.041 120.570 -0.045 0.000 2.226 53 I HA -0.283 3.886 4.170 -0.001 0.000 0.245 53 I C 2.568 178.638 176.117 -0.080 0.000 1.100 53 I CA 1.500 62.767 61.300 -0.056 0.000 1.374 53 I CB -1.325 36.652 38.000 -0.038 0.000 1.057 53 I HN 0.322 nan 8.210 nan 0.000 0.413 54 Q N 1.060 120.800 119.800 -0.099 0.000 2.045 54 Q HA -0.192 4.147 4.340 -0.001 0.000 0.206 54 Q C 2.464 178.358 176.000 -0.176 0.000 0.991 54 Q CA 2.686 58.400 55.803 -0.147 0.000 0.851 54 Q CB -0.242 28.392 28.738 -0.173 0.000 0.911 54 Q HN 0.364 nan 8.270 nan 0.000 0.418 55 S N -0.159 115.420 115.700 -0.202 0.000 2.356 55 S HA -0.177 4.292 4.470 -0.001 0.000 0.223 55 S C 1.861 176.405 174.600 -0.094 0.000 1.032 55 S CA 1.364 59.468 58.200 -0.160 0.000 1.005 55 S CB -0.251 62.830 63.200 -0.199 0.000 0.867 55 S HN 0.456 nan 8.310 nan 0.000 0.449 56 Q N 0.350 120.096 119.800 -0.091 0.000 2.050 56 Q HA -0.127 4.213 4.340 -0.001 0.000 0.202 56 Q C 2.597 178.539 176.000 -0.096 0.000 0.980 56 Q CA 1.811 57.567 55.803 -0.079 0.000 0.840 56 Q CB -0.636 28.058 28.738 -0.073 0.000 0.898 56 Q HN 0.781 nan 8.270 nan 0.000 0.424 57 T N -1.644 112.854 114.554 -0.094 0.000 2.788 57 T HA -0.111 4.238 4.350 -0.001 0.000 0.268 57 T C 2.107 176.777 174.700 -0.051 0.000 1.044 57 T CA 1.504 63.535 62.100 -0.115 0.000 1.139 57 T CB -0.309 68.534 68.868 -0.041 0.000 0.867 57 T HN 0.022 nan 8.240 nan 0.000 0.454 58 S N 1.183 116.893 115.700 0.017 0.000 2.368 58 S HA -0.091 4.378 4.470 -0.001 0.000 0.225 58 S C 2.184 176.821 174.600 0.062 0.000 1.030 58 S CA 1.051 59.307 58.200 0.093 0.000 0.999 58 S CB -0.354 62.859 63.200 0.020 0.000 0.844 58 S HN 0.519 nan 8.310 nan 0.000 0.459 59 E N 1.154 121.349 120.200 -0.008 0.000 2.153 59 E HA -0.044 4.305 4.350 -0.001 0.000 0.194 59 E C 2.085 178.648 176.600 -0.061 0.000 0.988 59 E CA 0.558 56.944 56.400 -0.022 0.000 0.811 59 E CB -0.363 29.318 29.700 -0.033 0.000 0.746 59 E HN 0.472 nan 8.360 nan 0.000 0.466 60 L N -0.996 120.146 121.223 -0.136 0.000 2.017 60 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 60 L C 2.426 179.176 176.870 -0.201 0.000 1.073 60 L CA 1.347 56.042 54.840 -0.242 0.000 0.745 60 L CB -0.512 41.304 42.059 -0.405 0.000 0.894 60 L HN 0.224 nan 8.230 nan 0.000 0.432 61 W N -0.033 121.231 121.300 -0.060 0.000 2.363 61 W HA -0.157 4.502 4.660 -0.002 0.000 0.296 61 W C 2.435 178.921 176.519 -0.054 0.000 1.212 61 W CA 0.218 57.532 57.345 -0.052 0.000 1.260 61 W CB -0.192 29.239 29.460 -0.049 0.000 1.131 61 W HN 0.043 nan 8.180 nan 0.000 0.530 62 L N 0.504 121.820 121.223 0.156 0.000 2.083 62 L HA -0.236 4.103 4.340 -0.001 0.000 0.209 62 L C 2.484 179.368 176.870 0.024 0.000 1.083 62 L CA 1.481 56.360 54.840 0.065 0.000 0.752 62 L CB -0.854 41.223 42.059 0.030 0.000 0.899 62 L HN 0.001 nan 8.230 nan 0.000 0.433 63 K N 0.420 120.811 120.400 -0.016 0.000 2.057 63 K HA -0.238 4.081 4.320 -0.001 0.000 0.207 63 K C 2.140 178.733 176.600 -0.012 0.000 1.049 63 K CA 1.352 57.603 56.287 -0.060 0.000 0.931 63 K CB -0.092 32.345 32.500 -0.105 0.000 0.714 63 K HN 0.074 nan 8.250 nan 0.000 0.440 64 L N 1.073 122.313 121.223 0.029 0.000 2.056 64 L HA -0.077 4.262 4.340 -0.001 0.000 0.207 64 L C 2.051 179.005 176.870 0.141 0.000 1.078 64 L CA 1.283 56.175 54.840 0.086 0.000 0.749 64 L CB -0.697 41.451 42.059 0.148 0.000 0.901 64 L HN 0.280 nan 8.230 nan 0.000 0.433 65 L N 0.035 121.336 121.223 0.130 0.000 2.043 65 L HA -0.167 4.172 4.340 -0.001 0.000 0.212 65 L C 2.475 179.393 176.870 0.081 0.000 1.075 65 L CA 2.189 57.087 54.840 0.097 0.000 0.752 65 L CB -1.166 40.937 42.059 0.073 0.000 0.891 65 L HN 0.323 nan 8.230 nan 0.000 0.432 66 A N -1.791 121.075 122.820 0.076 0.000 1.898 66 A HA -0.254 4.065 4.320 -0.001 0.000 0.216 66 A C 2.383 180.018 177.584 0.085 0.000 1.181 66 A CA 1.491 53.582 52.037 0.089 0.000 0.620 66 A CB -1.053 17.941 19.000 -0.011 0.000 0.819 66 A HN 0.707 nan 8.150 nan 0.000 0.442 67 H N -0.053 119.006 119.070 -0.019 0.000 2.319 67 H HA -0.141 4.414 4.556 -0.001 0.000 0.297 67 H C 1.793 177.118 175.328 -0.004 0.000 1.097 67 H CA 1.989 58.025 56.048 -0.021 0.000 1.285 67 H CB 0.099 29.845 29.762 -0.026 0.000 1.368 67 H HN 0.451 nan 8.280 nan 0.000 0.495 68 E N 0.751 121.000 120.200 0.082 0.000 2.072 68 E HA -0.101 4.248 4.350 -0.001 0.000 0.191 68 E C 2.773 179.358 176.600 -0.025 0.000 0.985 68 E CA 0.354 56.766 56.400 0.021 0.000 0.801 68 E CB -0.298 29.448 29.700 0.076 0.000 0.750 68 E HN 0.518 nan 8.360 nan 0.000 0.452 69 L N 0.512 121.732 121.223 -0.005 0.000 2.083 69 L HA -0.148 4.191 4.340 -0.001 0.000 0.209 69 L C 2.695 179.538 176.870 -0.045 0.000 1.083 69 L CA 1.057 55.883 54.840 -0.023 0.000 0.752 69 L CB -0.347 41.705 42.059 -0.010 0.000 0.899 69 L HN 0.067 nan 8.230 nan 0.000 0.433 70 R N -0.089 120.384 120.500 -0.046 0.000 2.081 70 R HA -0.146 4.193 4.340 -0.001 0.000 0.235 70 R C 2.413 178.634 176.300 -0.131 0.000 1.131 70 R CA 1.428 57.484 56.100 -0.074 0.000 0.960 70 R CB -0.438 29.823 30.300 -0.066 0.000 0.856 70 R HN 0.345 nan 8.270 nan 0.000 0.436 71 A N 1.089 123.807 122.820 -0.169 0.000 1.969 71 A HA -0.071 4.248 4.320 -0.001 0.000 0.218 71 A C 2.340 179.848 177.584 -0.128 0.000 1.169 71 A CA 1.523 53.436 52.037 -0.207 0.000 0.635 71 A CB -0.495 18.389 19.000 -0.194 0.000 0.810 71 A HN 0.401 nan 8.150 nan 0.000 0.445 72 A N 0.154 122.948 122.820 -0.045 0.000 1.902 72 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 72 A C 2.118 179.675 177.584 -0.044 0.000 1.181 72 A CA 1.561 53.593 52.037 -0.007 0.000 0.623 72 A CB -0.593 18.378 19.000 -0.049 0.000 0.818 72 A HN 0.499 nan 8.150 nan 0.000 0.443 73 I N -0.499 120.024 120.570 -0.079 0.000 2.179 73 I HA -0.220 3.949 4.170 -0.001 0.000 0.242 73 I C 2.376 178.436 176.117 -0.095 0.000 1.088 73 I CA 1.168 62.419 61.300 -0.082 0.000 1.357 73 I CB -0.392 37.555 38.000 -0.088 0.000 1.051 73 I HN 0.157 nan 8.210 nan 0.000 0.409 74 V N 0.630 120.453 119.914 -0.151 0.000 2.282 74 V HA -0.336 3.783 4.120 -0.001 0.000 0.249 74 V C 2.519 178.500 176.094 -0.188 0.000 1.057 74 V CA 1.950 64.132 62.300 -0.197 0.000 1.032 74 V CB -0.993 30.658 31.823 -0.287 0.000 0.645 74 V HN 0.432 nan 8.190 nan 0.000 0.447 75 H N -0.715 118.286 119.070 -0.116 0.000 2.353 75 H HA -0.095 4.460 4.556 -0.001 0.000 0.300 75 H C 2.406 177.670 175.328 -0.106 0.000 1.090 75 H CA 1.713 57.680 56.048 -0.136 0.000 1.327 75 H CB -0.362 29.279 29.762 -0.202 0.000 1.383 75 H HN 0.309 nan 8.280 nan 0.000 0.508 76 L N 0.770 121.999 121.223 0.010 0.000 2.012 76 L HA -0.265 4.074 4.340 -0.001 0.000 0.210 76 L C 2.626 179.533 176.870 0.063 0.000 1.073 76 L CA 1.388 56.212 54.840 -0.027 0.000 0.748 76 L CB -0.332 41.703 42.059 -0.041 0.000 0.891 76 L HN 0.333 nan 8.230 nan 0.000 0.431 77 Q N -0.486 119.333 119.800 0.031 0.000 2.135 77 Q HA -0.213 4.127 4.340 -0.001 0.000 0.204 77 Q C 1.686 177.733 176.000 0.079 0.000 0.981 77 Q CA 1.369 57.198 55.803 0.043 0.000 0.856 77 Q CB -0.057 28.672 28.738 -0.015 0.000 0.902 77 Q HN 0.490 nan 8.270 nan 0.000 0.425 78 R N 0.593 121.134 120.500 0.069 0.000 2.356 78 R HA 0.025 4.365 4.340 -0.001 0.000 0.234 78 R C -0.496 175.897 176.300 0.155 0.000 0.929 78 R CA 0.086 56.237 56.100 0.086 0.000 1.084 78 R CB 0.350 30.677 30.300 0.044 0.000 1.105 78 R HN 0.138 nan 8.270 nan 0.000 0.515 79 D N 1.056 121.596 120.400 0.234 0.000 2.983 79 D HA -0.176 4.463 4.640 -0.001 0.000 0.225 79 D C -0.793 175.624 176.300 0.196 0.000 1.174 79 D CA 1.230 55.452 54.000 0.368 0.000 0.831 79 D CB -0.949 40.181 40.800 0.550 0.000 1.104 79 D HN 0.472 nan 8.370 nan 0.000 0.421 80 E N 0.265 120.511 120.200 0.077 0.000 1.856 80 E HA 0.224 4.573 4.350 -0.001 0.000 0.263 80 E C 1.504 177.995 176.600 -0.183 0.000 1.137 80 E CA -0.390 55.986 56.400 -0.041 0.000 1.007 80 E CB 0.821 30.493 29.700 -0.048 0.000 1.117 80 E HN -0.006 nan 8.360 nan 0.000 0.438 81 V N 3.340 123.190 119.914 -0.107 0.000 2.270 81 V HA -0.236 3.883 4.120 -0.001 0.000 0.245 81 V C 2.082 178.096 176.094 -0.134 0.000 1.043 81 V CA 1.792 64.004 62.300 -0.146 0.000 1.014 81 V CB -0.636 31.144 31.823 -0.072 0.000 0.645 81 V HN 0.851 nan 8.190 nan 0.000 0.447 82 W N 1.005 122.235 121.300 -0.117 0.000 2.342 82 W HA -0.247 4.412 4.660 -0.001 0.000 0.297 82 W C 1.917 178.327 176.519 -0.182 0.000 1.213 82 W CA 1.408 58.680 57.345 -0.122 0.000 1.251 82 W CB -1.033 28.377 29.460 -0.084 0.000 1.136 82 W HN 0.263 nan 8.180 nan 0.000 0.526 83 Q N 0.907 119.914 119.800 -1.323 0.000 2.084 83 Q HA -0.168 4.171 4.340 -0.001 0.000 0.202 83 Q C 2.644 178.118 176.000 -0.877 0.000 0.978 83 Q CA 2.807 57.722 55.803 -1.480 0.000 0.844 83 Q CB -1.215 26.375 28.738 -1.912 0.000 0.898 83 Q HN 0.388 nan 8.270 nan 0.000 0.426 84 C N 0.781 119.713 119.300 -0.613 0.000 2.413 84 C HA -0.159 4.301 4.460 -0.001 0.000 0.276 84 C C 2.446 177.306 174.990 -0.217 0.000 1.236 84 C CA 0.964 59.804 59.018 -0.297 0.000 1.735 84 C CB -0.650 26.962 27.740 -0.214 0.000 2.031 84 C HN 0.464 nan 8.230 nan 0.000 0.474 85 R N 0.377 120.765 120.500 -0.188 0.000 2.120 85 R HA -0.128 4.211 4.340 -0.001 0.000 0.234 85 R C 2.433 178.688 176.300 -0.076 0.000 1.123 85 R CA 1.460 57.492 56.100 -0.114 0.000 0.975 85 R CB -0.474 29.789 30.300 -0.062 0.000 0.866 85 R HN 0.614 nan 8.270 nan 0.000 0.446 86 K N 0.938 121.294 120.400 -0.075 0.000 2.097 86 K HA -0.081 4.238 4.320 -0.001 0.000 0.205 86 K C 1.890 178.461 176.600 -0.047 0.000 1.050 86 K CA 0.980 57.252 56.287 -0.024 0.000 0.938 86 K CB 0.195 32.709 32.500 0.023 0.000 0.718 86 K HN -0.014 nan 8.250 nan 0.000 0.442 87 V N 1.603 121.462 119.914 -0.092 0.000 2.453 87 V HA -0.196 3.923 4.120 -0.001 0.000 0.247 87 V C 2.195 178.266 176.094 -0.038 0.000 1.048 87 V CA 1.283 63.556 62.300 -0.045 0.000 1.049 87 V CB -0.259 31.550 31.823 -0.024 0.000 0.672 87 V HN 0.320 nan 8.190 nan 0.000 0.457 88 L N -0.039 121.145 121.223 -0.066 0.000 2.141 88 L HA -0.094 4.245 4.340 -0.001 0.000 0.209 88 L C 2.714 179.556 176.870 -0.047 0.000 1.094 88 L CA 1.223 56.023 54.840 -0.067 0.000 0.763 88 L CB -0.759 41.235 42.059 -0.109 0.000 0.908 88 L HN 0.368 nan 8.230 nan 0.000 0.437 89 A N 0.445 123.241 122.820 -0.040 0.000 1.858 89 A HA -0.264 4.055 4.320 -0.001 0.000 0.216 89 A C 2.430 180.007 177.584 -0.013 0.000 1.190 89 A CA 1.849 53.872 52.037 -0.024 0.000 0.617 89 A CB -0.621 18.371 19.000 -0.013 0.000 0.827 89 A HN 0.329 nan 8.150 nan 0.000 0.443 90 R N -0.227 120.273 120.500 -0.001 0.000 2.103 90 R HA -0.138 4.201 4.340 -0.001 0.000 0.242 90 R C 2.331 178.634 176.300 0.005 0.000 1.142 90 R CA 1.880 57.988 56.100 0.012 0.000 0.960 90 R CB -0.343 29.979 30.300 0.037 0.000 0.858 90 R HN 0.498 nan 8.270 nan 0.000 0.439 91 S N 0.539 116.240 115.700 0.002 0.000 2.359 91 S HA -0.132 4.337 4.470 -0.001 0.000 0.224 91 S C 1.654 176.249 174.600 -0.009 0.000 1.035 91 S CA 1.549 59.750 58.200 0.003 0.000 1.018 91 S CB -0.096 63.101 63.200 -0.006 0.000 0.876 91 S HN 0.402 nan 8.310 nan 0.000 0.448 92 K N 0.742 121.134 120.400 -0.013 0.000 2.103 92 K HA -0.083 4.236 4.320 -0.001 0.000 0.207 92 K C 2.429 179.010 176.600 -0.032 0.000 1.048 92 K CA 1.012 57.294 56.287 -0.008 0.000 0.930 92 K CB -0.121 32.374 32.500 -0.008 0.000 0.716 92 K HN 0.235 nan 8.250 nan 0.000 0.444 93 Q N 0.445 120.215 119.800 -0.049 0.000 2.079 93 Q HA -0.106 4.233 4.340 -0.001 0.000 0.200 93 Q C 2.320 178.208 176.000 -0.187 0.000 0.974 93 Q CA 1.116 56.864 55.803 -0.091 0.000 0.840 93 Q CB -0.344 28.352 28.738 -0.070 0.000 0.898 93 Q HN 0.148 nan 8.270 nan 0.000 0.430 94 V N 1.252 121.057 119.914 -0.182 0.000 2.295 94 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 94 V C 2.467 178.398 176.094 -0.272 0.000 1.049 94 V CA 1.404 63.518 62.300 -0.309 0.000 1.024 94 V CB -0.616 31.157 31.823 -0.083 0.000 0.648 94 V HN 0.265 nan 8.190 nan 0.000 0.447 95 L N -0.399 120.755 121.223 -0.116 0.000 2.131 95 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 95 L C 2.735 179.585 176.870 -0.033 0.000 1.092 95 L CA 1.734 56.541 54.840 -0.055 0.000 0.759 95 L CB -0.462 41.614 42.059 0.029 0.000 0.903 95 L HN 0.293 nan 8.230 nan 0.000 0.435 96 R N -0.618 119.842 120.500 -0.067 0.000 2.092 96 R HA -0.163 4.177 4.340 -0.001 0.000 0.231 96 R C 2.328 178.570 176.300 -0.097 0.000 1.119 96 R CA 1.056 57.130 56.100 -0.042 0.000 0.970 96 R CB 0.043 30.316 30.300 -0.046 0.000 0.864 96 R HN 0.313 nan 8.270 nan 0.000 0.440 97 Q N 0.702 120.342 119.800 -0.267 0.000 2.084 97 Q HA -0.149 4.190 4.340 -0.001 0.000 0.202 97 Q C 2.244 178.091 176.000 -0.256 0.000 0.978 97 Q CA 1.280 56.860 55.803 -0.372 0.000 0.844 97 Q CB -0.275 27.946 28.738 -0.862 0.000 0.898 97 Q HN 0.416 nan 8.270 nan 0.000 0.426 98 L N 0.202 121.297 121.223 -0.213 0.000 2.191 98 L HA -0.168 4.171 4.340 -0.001 0.000 0.212 98 L C 2.188 179.219 176.870 0.269 0.000 1.103 98 L CA 1.270 56.124 54.840 0.022 0.000 0.769 98 L CB -0.400 41.677 42.059 0.030 0.000 0.908 98 L HN 0.209 nan 8.230 nan 0.000 0.438 99 T N -1.713 113.008 114.554 0.280 0.000 2.894 99 T HA -0.066 4.283 4.350 -0.001 0.000 0.258 99 T C 1.745 176.603 174.700 0.262 0.000 1.043 99 T CA 0.562 62.894 62.100 0.387 0.000 1.141 99 T CB 0.014 69.058 68.868 0.294 0.000 0.873 99 T HN 0.227 nan 8.240 nan 0.000 0.449 100 E N 2.013 122.279 120.200 0.110 0.000 2.110 100 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 100 E C 2.344 178.975 176.600 0.053 0.000 0.988 100 E CA 1.013 57.457 56.400 0.072 0.000 0.804 100 E CB -0.309 29.401 29.700 0.017 0.000 0.745 100 E HN 0.757 nan 8.360 nan 0.000 0.458 101 Q N -0.632 119.151 119.800 -0.028 0.000 2.488 101 Q HA -0.117 4.222 4.340 -0.001 0.000 0.211 101 Q C 1.558 177.487 176.000 -0.119 0.000 0.967 101 Q CA 0.562 56.316 55.803 -0.082 0.000 0.926 101 Q CB -0.556 28.113 28.738 -0.115 0.000 0.992 101 Q HN 0.268 nan 8.270 nan 0.000 0.506 102 W N 1.343 122.641 121.300 -0.003 0.000 2.364 102 W HA -0.091 4.568 4.660 -0.002 0.000 0.281 102 W C 2.320 178.818 176.519 -0.035 0.000 1.219 102 W CA 1.131 58.448 57.345 -0.047 0.000 1.220 102 W CB 0.030 29.422 29.460 -0.114 0.000 1.127 102 W HN 0.148 nan 8.180 nan 0.000 0.556 103 S N 0.117 115.922 115.700 0.175 0.000 2.419 103 S HA -0.175 4.294 4.470 -0.001 0.000 0.235 103 S C 1.813 176.462 174.600 0.082 0.000 1.019 103 S CA 1.367 59.633 58.200 0.109 0.000 0.982 103 S CB -0.528 62.720 63.200 0.079 0.000 0.789 103 S HN 0.084 nan 8.310 nan 0.000 0.490 104 V N 1.295 121.247 119.914 0.064 0.000 2.323 104 V HA -0.073 4.046 4.120 -0.001 0.000 0.244 104 V C 2.126 178.262 176.094 0.070 0.000 1.041 104 V CA 1.337 63.668 62.300 0.052 0.000 1.025 104 V CB -0.542 31.297 31.823 0.026 0.000 0.656 104 V HN 0.389 nan 8.190 nan 0.000 0.451 105 L N 0.192 121.466 121.223 0.085 0.000 2.362 105 L HA -0.053 4.286 4.340 -0.001 0.000 0.219 105 L C 2.132 179.067 176.870 0.108 0.000 1.134 105 L CA 1.624 56.533 54.840 0.114 0.000 0.807 105 L CB -0.666 41.488 42.059 0.159 0.000 0.927 105 L HN 0.366 nan 8.230 nan 0.000 0.447 106 E N -1.197 119.062 120.200 0.098 0.000 2.516 106 E HA -0.100 4.249 4.350 -0.001 0.000 0.199 106 E C 1.358 177.984 176.600 0.043 0.000 1.069 106 E CA 0.963 57.394 56.400 0.052 0.000 0.876 106 E CB -0.054 29.670 29.700 0.040 0.000 0.843 106 E HN 0.653 nan 8.360 nan 0.000 0.530 107 T N -1.038 113.554 114.554 0.062 0.000 3.169 107 T HA 0.101 4.450 4.350 -0.001 0.000 0.250 107 T C 0.431 175.181 174.700 0.084 0.000 1.111 107 T CA -0.308 61.831 62.100 0.066 0.000 1.010 107 T CB -0.055 68.856 68.868 0.072 0.000 0.984 107 T HN -0.089 nan 8.240 nan 0.000 0.537 108 L N 3.711 124.984 121.223 0.083 0.000 2.276 108 L HA 0.556 4.895 4.340 -0.001 0.000 0.286 108 L C 0.236 177.142 176.870 0.060 0.000 1.061 108 L CA -0.086 54.816 54.840 0.104 0.000 0.807 108 L CB 1.246 43.375 42.059 0.116 0.000 1.177 108 L HN 0.367 nan 8.230 nan 0.000 0.429 109 T N 2.083 116.688 114.554 0.086 0.000 2.943 109 T HA 0.546 4.896 4.350 -0.001 0.000 0.284 109 T C -1.981 172.760 174.700 0.068 0.000 1.015 109 T CA -1.857 60.277 62.100 0.057 0.000 1.042 109 T CB 1.433 70.338 68.868 0.062 0.000 1.055 109 T HN 0.451 nan 8.240 nan 0.000 0.500 110 P HA -0.168 nan 4.420 nan 0.000 0.216 110 P C 1.907 179.242 177.300 0.059 0.000 1.153 110 P CA 1.702 64.829 63.100 0.045 0.000 0.858 110 P CB -0.169 31.539 31.700 0.012 0.000 0.789 111 S N -0.670 115.066 115.700 0.060 0.000 2.399 111 S HA -0.175 4.294 4.470 -0.001 0.000 0.231 111 S C 1.858 176.532 174.600 0.123 0.000 1.022 111 S CA 1.170 59.410 58.200 0.068 0.000 0.983 111 S CB -1.108 62.127 63.200 0.060 0.000 0.803 111 S HN 0.251 nan 8.310 nan 0.000 0.480 112 E N -0.040 120.265 120.200 0.175 0.000 2.072 112 E HA -0.051 4.298 4.350 -0.001 0.000 0.190 112 E C 1.863 178.595 176.600 0.220 0.000 0.982 112 E CA 0.988 57.575 56.400 0.311 0.000 0.803 112 E CB -0.304 29.605 29.700 0.349 0.000 0.755 112 E HN 0.562 nan 8.360 nan 0.000 0.453 113 Y N 0.843 121.089 120.300 -0.089 0.000 2.224 113 Y HA -0.180 4.369 4.550 -0.002 0.000 0.289 113 Y C 1.990 177.524 175.900 -0.611 0.000 1.146 113 Y CA 1.152 58.961 58.100 -0.485 0.000 1.182 113 Y CB 0.013 38.253 38.460 -0.367 0.000 0.983 113 Y HN 0.022 nan 8.280 nan 0.000 0.524 114 M N -0.667 118.755 119.600 -0.296 0.000 2.549 114 M HA -0.037 4.442 4.480 -0.001 0.000 0.260 114 M C 2.226 178.365 176.300 -0.269 0.000 1.076 114 M CA 1.090 56.197 55.300 -0.322 0.000 1.090 114 M CB -1.771 30.745 32.600 -0.141 0.000 1.418 114 M HN 0.375 nan 8.290 nan 0.000 0.486 115 G N -0.727 107.974 108.800 -0.166 0.000 2.534 115 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.217 115 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.217 115 G C 0.972 175.856 174.900 -0.027 0.000 1.128 115 G CA 0.470 45.593 45.100 0.039 0.000 0.784 115 G HN 0.592 nan 8.290 nan 0.000 0.542 116 F N -2.955 116.730 119.950 -0.441 0.000 2.974 116 F HA 0.480 5.005 4.527 -0.002 0.000 0.357 116 F C 1.484 176.991 175.800 -0.489 0.000 1.114 116 F CA -0.660 57.097 58.000 -0.405 0.000 1.099 116 F CB 0.150 38.893 39.000 -0.429 0.000 1.205 116 F HN -0.062 nan 8.300 nan 0.000 0.535 117 R N 1.893 121.710 120.500 -1.138 0.000 2.159 117 R HA -0.170 4.169 4.340 -0.001 0.000 0.237 117 R C 1.128 177.128 176.300 -0.500 0.000 1.131 117 R CA 2.331 57.760 56.100 -1.119 0.000 0.982 117 R CB -0.438 29.071 30.300 -1.317 0.000 0.868 117 R HN 0.548 nan 8.270 nan 0.000 0.453 118 D N -0.245 119.951 120.400 -0.340 0.000 2.348 118 D HA -0.123 4.516 4.640 -0.001 0.000 0.216 118 D C 1.714 177.947 176.300 -0.111 0.000 0.970 118 D CA 0.855 54.743 54.000 -0.186 0.000 0.889 118 D CB -0.217 40.498 40.800 -0.140 0.000 0.912 118 D HN 0.268 nan 8.370 nan 0.000 0.524 119 V N -1.775 118.085 119.914 -0.089 0.000 3.306 119 V HA 0.096 4.215 4.120 -0.001 0.000 0.264 119 V C 2.032 178.124 176.094 -0.003 0.000 1.149 119 V CA 0.434 62.720 62.300 -0.022 0.000 1.143 119 V CB -0.798 31.038 31.823 0.023 0.000 0.767 119 V HN 0.177 nan 8.190 nan 0.000 0.476 120 L N 1.140 122.349 121.223 -0.024 0.000 2.217 120 L HA 0.327 4.666 4.340 -0.001 0.000 0.211 120 L C 2.063 178.945 176.870 0.019 0.000 1.107 120 L CA 0.931 55.790 54.840 0.033 0.000 0.783 120 L CB -1.223 40.863 42.059 0.046 0.000 0.919 120 L HN 0.637 nan 8.230 nan 0.000 0.442 121 G N 0.908 109.698 108.800 -0.018 0.000 2.596 121 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.295 121 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.295 121 G C -1.813 173.078 174.900 -0.015 0.000 1.240 121 G CA 0.244 45.331 45.100 -0.021 0.000 0.985 121 G HN 0.247 nan 8.290 nan 0.000 0.555 122 P HA 0.216 nan 4.420 nan 0.000 0.255 122 P C 0.909 178.212 177.300 0.005 0.000 1.248 122 P CA 0.868 63.957 63.100 -0.019 0.000 0.807 122 P CB -0.030 31.646 31.700 -0.040 0.000 1.150 123 S N -0.548 115.168 115.700 0.028 0.000 2.560 123 S HA 0.361 4.831 4.470 -0.001 0.000 0.284 123 S C 0.265 174.934 174.600 0.115 0.000 1.327 123 S CA -0.135 58.103 58.200 0.063 0.000 1.055 123 S CB 0.181 63.434 63.200 0.087 0.000 0.868 123 S HN 0.125 nan 8.310 nan 0.000 0.506 124 S N 1.208 116.989 115.700 0.136 0.000 2.543 124 S HA 0.564 5.033 4.470 -0.001 0.000 0.274 124 S C 0.886 175.609 174.600 0.205 0.000 1.149 124 S CA -0.263 58.048 58.200 0.186 0.000 0.866 124 S CB 0.735 64.043 63.200 0.181 0.000 1.111 124 S HN 1.179 nan 8.310 nan 0.000 0.457 125 G N 1.744 110.668 108.800 0.206 0.000 2.501 125 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.220 125 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.220 125 G C 0.991 176.001 174.900 0.183 0.000 1.114 125 G CA 0.777 45.972 45.100 0.159 0.000 0.757 125 G HN 0.745 nan 8.290 nan 0.000 0.559 126 F N 1.098 121.116 119.950 0.114 0.000 2.307 126 F HA -0.051 4.475 4.527 -0.001 0.000 0.301 126 F C 2.376 178.272 175.800 0.160 0.000 1.076 126 F CA 1.310 59.403 58.000 0.155 0.000 1.383 126 F CB 0.197 39.287 39.000 0.149 0.000 1.055 126 F HN 0.248 nan 8.300 nan 0.000 0.526 127 Q N -0.346 119.561 119.800 0.178 0.000 2.222 127 Q HA 0.109 4.448 4.340 -0.001 0.000 0.206 127 Q C 0.428 176.632 176.000 0.340 0.000 0.877 127 Q CA -0.147 55.702 55.803 0.076 0.000 0.958 127 Q CB 0.357 29.127 28.738 0.053 0.000 1.075 127 Q HN 0.132 nan 8.270 nan 0.000 0.483 128 S N 0.782 116.663 115.700 0.302 0.000 2.430 128 S HA 0.082 4.551 4.470 -0.001 0.000 0.282 128 S C 0.879 175.657 174.600 0.296 0.000 1.186 128 S CA -0.462 57.907 58.200 0.282 0.000 1.060 128 S CB 0.406 63.720 63.200 0.190 0.000 0.966 128 S HN 0.417 nan 8.310 nan 0.000 0.501 129 L N 6.101 127.435 121.223 0.184 0.000 2.017 129 L HA -0.101 4.238 4.340 -0.001 0.000 0.208 129 L C 2.430 179.211 176.870 -0.149 0.000 1.073 129 L CA 1.942 56.639 54.840 -0.238 0.000 0.745 129 L CB -0.717 41.185 42.059 -0.262 0.000 0.894 129 L HN 0.798 nan 8.230 nan 0.000 0.432 130 Q N -2.047 117.725 119.800 -0.047 0.000 2.124 130 Q HA -0.262 4.077 4.340 -0.001 0.000 0.202 130 Q C 2.168 178.186 176.000 0.030 0.000 0.977 130 Q CA 1.987 57.764 55.803 -0.044 0.000 0.850 130 Q CB -0.418 28.292 28.738 -0.046 0.000 0.901 130 Q HN 0.633 nan 8.270 nan 0.000 0.429 131 Y N 1.250 121.524 120.300 -0.043 0.000 2.145 131 Y HA -0.231 4.318 4.550 -0.001 0.000 0.286 131 Y C 2.407 178.281 175.900 -0.043 0.000 1.145 131 Y CA 1.602 59.680 58.100 -0.038 0.000 1.148 131 Y CB 0.049 38.489 38.460 -0.032 0.000 0.981 131 Y HN -0.109 nan 8.280 nan 0.000 0.507 132 R N -0.399 120.061 120.500 -0.068 0.000 2.115 132 R HA -0.192 4.147 4.340 -0.001 0.000 0.230 132 R C 2.104 178.042 176.300 -0.604 0.000 1.111 132 R CA 1.783 57.663 56.100 -0.367 0.000 0.976 132 R CB -1.366 28.707 30.300 -0.378 0.000 0.870 132 R HN 0.611 nan 8.270 nan 0.000 0.445 133 Y N -0.186 119.831 120.300 -0.472 0.000 2.200 133 Y HA -0.162 4.387 4.550 -0.001 0.000 0.290 133 Y C 1.669 177.438 175.900 -0.219 0.000 1.137 133 Y CA 1.550 59.446 58.100 -0.339 0.000 1.163 133 Y CB 0.007 38.326 38.460 -0.236 0.000 0.988 133 Y HN -0.035 nan 8.280 nan 0.000 0.518 134 I N 0.602 121.154 120.570 -0.031 0.000 2.252 134 I HA -0.240 3.929 4.170 -0.001 0.000 0.245 134 I C 2.298 178.258 176.117 -0.262 0.000 1.102 134 I CA 1.376 62.609 61.300 -0.111 0.000 1.385 134 I CB -1.343 36.606 38.000 -0.086 0.000 1.064 134 I HN 0.362 nan 8.210 nan 0.000 0.414 135 E N 0.501 120.518 120.200 -0.305 0.000 2.070 135 E HA -0.226 4.123 4.350 -0.001 0.000 0.197 135 E C 2.270 178.930 176.600 0.100 0.000 1.004 135 E CA 1.394 57.700 56.400 -0.156 0.000 0.805 135 E CB -0.252 29.386 29.700 -0.103 0.000 0.744 135 E HN 0.322 nan 8.360 nan 0.000 0.451 136 F N 0.533 120.375 119.950 -0.180 0.000 2.134 136 F HA -0.151 4.375 4.527 -0.001 0.000 0.299 136 F C 2.414 178.092 175.800 -0.203 0.000 1.097 136 F CA 0.492 58.398 58.000 -0.158 0.000 1.264 136 F CB -1.095 37.788 39.000 -0.195 0.000 1.001 136 F HN 0.054 nan 8.300 nan 0.000 0.479 137 L N -0.144 121.009 121.223 -0.116 0.000 2.131 137 L HA -0.134 4.205 4.340 -0.001 0.000 0.210 137 L C 1.959 178.744 176.870 -0.143 0.000 1.092 137 L CA 1.628 56.355 54.840 -0.187 0.000 0.759 137 L CB -0.779 41.128 42.059 -0.253 0.000 0.903 137 L HN 0.086 nan 8.230 nan 0.000 0.435 138 L N -1.719 119.356 121.223 -0.247 0.000 2.418 138 L HA 0.204 4.543 4.340 -0.001 0.000 0.218 138 L C 1.661 178.455 176.870 -0.126 0.000 1.125 138 L CA 0.715 55.325 54.840 -0.384 0.000 0.835 138 L CB -0.240 41.090 42.059 -1.214 0.000 0.953 138 L HN 0.510 nan 8.230 nan 0.000 0.454 139 G N -0.780 108.045 108.800 0.041 0.000 2.624 139 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.190 139 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.190 139 G C 0.275 175.281 174.900 0.176 0.000 1.008 139 G CA -0.268 44.936 45.100 0.173 0.000 0.731 139 G HN 0.219 nan 8.290 nan 0.000 0.478 140 N N 1.903 120.748 118.700 0.243 0.000 2.971 140 N HA 0.272 5.011 4.740 -0.001 0.000 0.294 140 N C 0.102 175.672 175.510 0.100 0.000 1.210 140 N CA 0.304 53.442 53.050 0.147 0.000 1.157 140 N CB -0.315 38.249 38.487 0.129 0.000 1.450 140 N HN 0.435 nan 8.380 nan 0.000 0.527 141 K N 1.482 121.833 120.400 -0.081 0.000 2.205 141 K HA 0.242 4.561 4.320 -0.001 0.000 0.279 141 K C -0.483 175.950 176.600 -0.278 0.000 1.027 141 K CA -0.575 55.431 56.287 -0.468 0.000 0.932 141 K CB 0.682 32.915 32.500 -0.445 0.000 1.032 141 K HN 0.245 nan 8.250 nan 0.000 0.466 142 N N 3.793 122.288 118.700 -0.342 0.000 2.621 142 N HA 0.208 4.947 4.740 -0.001 0.000 0.271 142 N C -2.543 173.011 175.510 0.072 0.000 1.181 142 N CA -1.963 51.084 53.050 -0.005 0.000 0.805 142 N CB 1.468 40.064 38.487 0.181 0.000 1.351 142 N HN 0.145 nan 8.380 nan 0.000 0.539 143 P HA -0.093 nan 4.420 nan 0.000 0.223 143 P C 0.852 178.255 177.300 0.171 0.000 1.144 143 P CA 1.103 64.254 63.100 0.086 0.000 0.783 143 P CB 0.410 32.137 31.700 0.044 0.000 0.771 144 Q N -1.617 118.291 119.800 0.181 0.000 2.291 144 Q HA -0.076 4.264 4.340 -0.001 0.000 0.206 144 Q C 1.715 177.874 176.000 0.266 0.000 0.976 144 Q CA 0.922 56.847 55.803 0.204 0.000 0.875 144 Q CB -0.352 28.507 28.738 0.203 0.000 0.927 144 Q HN 0.263 nan 8.270 nan 0.000 0.450 145 M N -0.174 119.628 119.600 0.336 0.000 2.419 145 M HA -0.055 4.425 4.480 -0.001 0.000 0.264 145 M C 1.902 178.441 176.300 0.398 0.000 1.082 145 M CA 0.971 56.492 55.300 0.370 0.000 1.119 145 M CB -0.494 32.370 32.600 0.440 0.000 1.398 145 M HN 0.279 nan 8.290 nan 0.000 0.453 146 L N 0.532 121.974 121.223 0.365 0.000 2.042 146 L HA -0.286 4.054 4.340 -0.001 0.000 0.210 146 L C 2.723 179.773 176.870 0.300 0.000 1.076 146 L CA 1.571 56.613 54.840 0.336 0.000 0.749 146 L CB -0.749 41.453 42.059 0.239 0.000 0.893 146 L HN 0.452 nan 8.230 nan 0.000 0.432 147 Q N -0.507 119.429 119.800 0.226 0.000 2.170 147 Q HA -0.164 4.175 4.340 -0.001 0.000 0.203 147 Q C 2.076 178.166 176.000 0.149 0.000 0.976 147 Q CA 1.671 57.576 55.803 0.171 0.000 0.858 147 Q CB -0.744 28.078 28.738 0.141 0.000 0.907 147 Q HN 0.340 nan 8.270 nan 0.000 0.433 148 V N 0.548 120.530 119.914 0.114 0.000 2.453 148 V HA -0.225 3.894 4.120 -0.001 0.000 0.252 148 V C 1.116 177.080 176.094 -0.217 0.000 1.068 148 V CA 1.653 63.892 62.300 -0.101 0.000 1.070 148 V CB -0.590 31.036 31.823 -0.329 0.000 0.664 148 V HN 0.351 nan 8.190 nan 0.000 0.461 149 F N -0.643 119.411 119.950 0.174 0.000 2.750 149 F HA 0.536 5.062 4.527 -0.001 0.000 0.297 149 F C 1.697 177.469 175.800 -0.047 0.000 1.138 149 F CA 0.296 58.335 58.000 0.065 0.000 1.346 149 F CB -0.519 38.460 39.000 -0.035 0.000 0.965 149 F HN -0.005 nan 8.300 nan 0.000 0.514 150 A N 0.360 123.292 122.820 0.186 0.000 1.908 150 A HA -0.264 4.055 4.320 -0.001 0.000 0.218 150 A C 1.992 179.628 177.584 0.087 0.000 1.181 150 A CA 1.971 54.085 52.037 0.128 0.000 0.627 150 A CB -1.344 17.739 19.000 0.137 0.000 0.818 150 A HN 0.675 nan 8.150 nan 0.000 0.445 151 Y N -0.722 119.628 120.300 0.084 0.000 2.556 151 Y HA 0.055 4.604 4.550 -0.001 0.000 0.290 151 Y C 0.435 176.387 175.900 0.087 0.000 1.149 151 Y CA 0.741 58.883 58.100 0.071 0.000 1.329 151 Y CB -0.286 38.207 38.460 0.055 0.000 0.975 151 Y HN 0.257 nan 8.280 nan 0.000 0.561 152 D N 0.528 120.547 120.400 -0.636 0.000 2.412 152 D HA 0.269 4.909 4.640 -0.001 0.000 0.276 152 D C -2.221 173.961 176.300 -0.195 0.000 1.196 152 D CA -2.814 50.897 54.000 -0.482 0.000 0.905 152 D CB 1.339 41.695 40.800 -0.739 0.000 1.081 152 D HN -0.048 nan 8.370 nan 0.000 0.502 153 P HA -0.162 nan 4.420 nan 0.000 0.214 153 P C 1.216 178.492 177.300 -0.040 0.000 1.163 153 P CA 1.808 64.887 63.100 -0.036 0.000 0.889 153 P CB 0.282 31.974 31.700 -0.014 0.000 0.790 154 A N -0.313 122.477 122.820 -0.049 0.000 1.883 154 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 154 A C 2.538 180.083 177.584 -0.064 0.000 1.186 154 A CA 2.298 54.307 52.037 -0.045 0.000 0.624 154 A CB -1.939 17.036 19.000 -0.043 0.000 0.822 154 A HN 0.288 nan 8.150 nan 0.000 0.444 155 G N -1.188 107.552 108.800 -0.099 0.000 2.418 155 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.217 155 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.217 155 G C 1.626 176.436 174.900 -0.149 0.000 1.158 155 G CA 1.067 46.082 45.100 -0.140 0.000 0.771 155 G HN 0.614 nan 8.290 nan 0.000 0.545 156 Q N 0.063 119.806 119.800 -0.094 0.000 2.170 156 Q HA -0.037 4.302 4.340 -0.001 0.000 0.203 156 Q C 2.749 178.747 176.000 -0.003 0.000 0.976 156 Q CA 1.334 57.120 55.803 -0.027 0.000 0.858 156 Q CB -0.218 28.550 28.738 0.050 0.000 0.907 156 Q HN 0.459 nan 8.270 nan 0.000 0.433 157 A N 0.653 123.468 122.820 -0.008 0.000 1.872 157 A HA -0.130 4.189 4.320 -0.001 0.000 0.214 157 A C 1.989 179.587 177.584 0.023 0.000 1.187 157 A CA 1.076 53.121 52.037 0.014 0.000 0.614 157 A CB -0.325 18.680 19.000 0.007 0.000 0.826 157 A HN 0.303 nan 8.150 nan 0.000 0.442 158 R N -1.081 119.423 120.500 0.008 0.000 2.127 158 R HA -0.106 4.234 4.340 -0.001 0.000 0.238 158 R C 1.929 178.292 176.300 0.105 0.000 1.134 158 R CA 1.353 57.482 56.100 0.049 0.000 0.975 158 R CB -0.424 29.881 30.300 0.008 0.000 0.865 158 R HN 0.445 nan 8.270 nan 0.000 0.447 159 L N 0.631 121.879 121.223 0.042 0.000 2.109 159 L HA -0.044 4.296 4.340 -0.001 0.000 0.207 159 L C 2.304 179.262 176.870 0.147 0.000 1.086 159 L CA 1.580 56.450 54.840 0.050 0.000 0.760 159 L CB -0.372 41.618 42.059 -0.115 0.000 0.910 159 L HN 0.013 nan 8.230 nan 0.000 0.437 160 R N -0.470 120.096 120.500 0.110 0.000 2.081 160 R HA -0.218 4.122 4.340 -0.001 0.000 0.235 160 R C 2.261 178.613 176.300 0.086 0.000 1.131 160 R CA 1.758 57.925 56.100 0.111 0.000 0.960 160 R CB -0.244 30.105 30.300 0.082 0.000 0.856 160 R HN 0.510 nan 8.270 nan 0.000 0.436 161 E N -0.231 120.012 120.200 0.071 0.000 2.070 161 E HA -0.206 4.143 4.350 -0.001 0.000 0.197 161 E C 1.825 178.443 176.600 0.030 0.000 1.004 161 E CA 1.615 58.047 56.400 0.052 0.000 0.805 161 E CB -0.062 29.672 29.700 0.056 0.000 0.744 161 E HN 0.271 nan 8.360 nan 0.000 0.451 162 V N 0.605 120.529 119.914 0.017 0.000 2.667 162 V HA -0.154 3.965 4.120 -0.001 0.000 0.252 162 V C 2.215 178.299 176.094 -0.017 0.000 1.065 162 V CA 1.256 63.507 62.300 -0.082 0.000 1.083 162 V CB -0.166 31.432 31.823 -0.376 0.000 0.692 162 V HN 0.341 nan 8.190 nan 0.000 0.468 163 L N 0.540 121.801 121.223 0.063 0.000 2.131 163 L HA -0.132 4.207 4.340 -0.001 0.000 0.210 163 L C 2.291 179.168 176.870 0.013 0.000 1.092 163 L CA 2.203 57.026 54.840 -0.029 0.000 0.759 163 L CB -0.541 41.509 42.059 -0.016 0.000 0.903 163 L HN 0.442 nan 8.230 nan 0.000 0.435 164 E N -0.583 119.648 120.200 0.051 0.000 2.385 164 E HA 0.180 4.529 4.350 -0.001 0.000 0.194 164 E C 0.764 177.432 176.600 0.114 0.000 1.013 164 E CA 0.298 56.763 56.400 0.108 0.000 0.866 164 E CB 0.079 29.833 29.700 0.090 0.000 0.832 164 E HN 0.550 nan 8.360 nan 0.000 0.500 165 A N 2.198 125.009 122.820 -0.015 0.000 2.271 165 A HA 0.406 4.725 4.320 -0.001 0.000 0.288 165 A C -2.452 174.932 177.584 -0.332 0.000 1.094 165 A CA -1.539 50.387 52.037 -0.186 0.000 0.828 165 A CB 0.142 19.047 19.000 -0.158 0.000 1.091 165 A HN -0.160 nan 8.150 nan 0.000 0.493 166 P HA 0.134 nan 4.420 nan 0.000 0.269 166 P C 0.171 177.299 177.300 -0.286 0.000 1.209 166 P CA 0.011 62.637 63.100 -0.790 0.000 0.776 166 P CB 0.709 31.752 31.700 -1.095 0.000 0.876 167 S N 2.717 118.367 115.700 -0.083 0.000 2.617 167 S HA 0.066 4.535 4.470 -0.001 0.000 0.259 167 S C 1.213 175.818 174.600 0.008 0.000 1.301 167 S CA -0.418 57.786 58.200 0.007 0.000 0.984 167 S CB -0.119 63.164 63.200 0.139 0.000 0.954 167 S HN 0.357 nan 8.310 nan 0.000 0.572 168 L N 0.694 121.939 121.223 0.036 0.000 2.013 168 L HA -0.065 4.274 4.340 -0.001 0.000 0.212 168 L C 2.211 179.152 176.870 0.120 0.000 1.073 168 L CA 2.056 56.916 54.840 0.034 0.000 0.753 168 L CB -1.408 40.658 42.059 0.011 0.000 0.890 168 L HN 0.863 nan 8.230 nan 0.000 0.432 169 Y N 0.852 121.195 120.300 0.071 0.000 2.145 169 Y HA -0.242 4.308 4.550 -0.001 0.000 0.286 169 Y C 2.500 178.454 175.900 0.091 0.000 1.145 169 Y CA 2.191 60.342 58.100 0.084 0.000 1.148 169 Y CB -0.433 38.174 38.460 0.246 0.000 0.981 169 Y HN 0.422 nan 8.280 nan 0.000 0.507 170 E N -0.469 119.769 120.200 0.064 0.000 2.110 170 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 170 E C 2.025 178.590 176.600 -0.058 0.000 0.988 170 E CA 1.184 57.578 56.400 -0.011 0.000 0.804 170 E CB -0.034 29.745 29.700 0.133 0.000 0.745 170 E HN 0.463 nan 8.360 nan 0.000 0.458 171 E N 0.015 120.186 120.200 -0.050 0.000 2.204 171 E HA -0.159 4.190 4.350 -0.001 0.000 0.194 171 E C 1.759 178.396 176.600 0.061 0.000 0.989 171 E CA 0.550 56.932 56.400 -0.030 0.000 0.824 171 E CB -0.122 29.549 29.700 -0.048 0.000 0.756 171 E HN 0.256 nan 8.360 nan 0.000 0.477 172 F N 1.341 121.238 119.950 -0.087 0.000 2.163 172 F HA -0.057 4.470 4.527 -0.001 0.000 0.297 172 F C 2.026 177.808 175.800 -0.030 0.000 1.094 172 F CA 0.839 58.802 58.000 -0.061 0.000 1.290 172 F CB -0.261 38.675 39.000 -0.106 0.000 1.017 172 F HN -0.112 nan 8.300 nan 0.000 0.483 173 L N 0.032 121.059 121.223 -0.327 0.000 2.046 173 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 173 L C 2.616 179.331 176.870 -0.259 0.000 1.077 173 L CA 1.440 56.008 54.840 -0.455 0.000 0.747 173 L CB -0.673 41.048 42.059 -0.563 0.000 0.896 173 L HN 0.045 nan 8.230 nan 0.000 0.432 174 R N -0.945 119.494 120.500 -0.100 0.000 2.096 174 R HA -0.220 4.119 4.340 -0.001 0.000 0.235 174 R C 2.317 178.625 176.300 0.012 0.000 1.127 174 R CA 1.735 57.831 56.100 -0.006 0.000 0.968 174 R CB -0.618 29.704 30.300 0.038 0.000 0.861 174 R HN 0.324 nan 8.270 nan 0.000 0.440 175 Y N 1.686 121.935 120.300 -0.085 0.000 2.165 175 Y HA -0.185 4.364 4.550 -0.001 0.000 0.286 175 Y C 1.826 177.745 175.900 0.031 0.000 1.155 175 Y CA 1.453 59.556 58.100 0.006 0.000 1.164 175 Y CB -0.269 38.185 38.460 -0.010 0.000 0.978 175 Y HN -0.065 nan 8.280 nan 0.000 0.513 176 L N 0.093 121.132 121.223 -0.307 0.000 2.131 176 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 176 L C 2.817 179.615 176.870 -0.119 0.000 1.092 176 L CA 0.992 55.602 54.840 -0.382 0.000 0.759 176 L CB -0.971 40.717 42.059 -0.620 0.000 0.903 176 L HN 0.405 nan 8.230 nan 0.000 0.435 177 A N 0.329 123.078 122.820 -0.118 0.000 1.898 177 A HA -0.172 4.147 4.320 -0.001 0.000 0.216 177 A C 2.301 179.838 177.584 -0.079 0.000 1.181 177 A CA 1.213 53.212 52.037 -0.063 0.000 0.620 177 A CB -0.421 18.559 19.000 -0.034 0.000 0.819 177 A HN 0.333 nan 8.150 nan 0.000 0.442 178 R N -1.995 118.439 120.500 -0.110 0.000 2.357 178 R HA 0.008 4.347 4.340 -0.001 0.000 0.202 178 R C -0.193 175.806 176.300 -0.501 0.000 1.047 178 R CA 0.681 56.627 56.100 -0.257 0.000 1.034 178 R CB -0.219 29.930 30.300 -0.252 0.000 0.875 178 R HN 0.567 nan 8.270 nan 0.000 0.473 179 F N -0.885 118.944 119.950 -0.202 0.000 2.814 179 F HA 0.295 4.821 4.527 -0.001 0.000 0.326 179 F C 1.152 176.856 175.800 -0.160 0.000 1.159 179 F CA -0.044 57.859 58.000 -0.161 0.000 1.234 179 F CB 1.478 40.357 39.000 -0.202 0.000 1.016 179 F HN 0.085 nan 8.300 nan 0.000 0.510 180 G N -0.145 108.617 108.800 -0.063 0.000 2.176 180 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.253 180 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.253 180 G C -0.001 174.778 174.900 -0.202 0.000 0.979 180 G CA -0.272 44.752 45.100 -0.127 0.000 0.641 180 G HN 0.471 nan 8.290 nan 0.000 0.530 181 H N 0.152 119.155 119.070 -0.111 0.000 2.629 181 H HA 0.559 5.114 4.556 -0.001 0.000 0.357 181 H C 1.004 176.239 175.328 -0.155 0.000 1.121 181 H CA 0.523 56.462 56.048 -0.182 0.000 1.406 181 H CB 1.317 30.902 29.762 -0.294 0.000 1.456 181 H HN 0.414 nan 8.280 nan 0.000 0.579 182 A N 4.621 127.420 122.820 -0.036 0.000 3.051 182 A HA 0.125 4.444 4.320 -0.001 0.000 0.257 182 A C -0.232 177.328 177.584 -0.040 0.000 1.785 182 A CA -0.310 51.703 52.037 -0.040 0.000 1.420 182 A CB -1.121 17.857 19.000 -0.037 0.000 1.063 182 A HN 0.395 nan 8.150 nan 0.000 0.630 183 I N 1.493 122.041 120.570 -0.036 0.000 2.371 183 I HA 0.239 4.408 4.170 -0.001 0.000 0.290 183 I C -2.022 174.157 176.117 0.103 0.000 1.028 183 I CA -2.684 58.613 61.300 -0.005 0.000 1.345 183 I CB 0.104 38.071 38.000 -0.055 0.000 1.407 183 I HN 0.203 nan 8.210 nan 0.000 0.501 184 P HA -0.042 nan 4.420 nan 0.000 0.267 184 P C 0.639 178.021 177.300 0.136 0.000 1.195 184 P CA 0.007 63.205 63.100 0.164 0.000 0.773 184 P CB 0.614 32.437 31.700 0.204 0.000 0.837 185 Q N 1.987 121.807 119.800 0.032 0.000 2.291 185 Q HA -0.225 4.114 4.340 -0.001 0.000 0.205 185 Q C 1.917 177.894 176.000 -0.040 0.000 0.970 185 Q CA 1.709 57.517 55.803 0.008 0.000 0.876 185 Q CB -0.434 28.294 28.738 -0.016 0.000 0.935 185 Q HN 0.560 nan 8.270 nan 0.000 0.455 186 Q N -1.690 118.013 119.800 -0.161 0.000 2.291 186 Q HA -0.178 4.161 4.340 -0.001 0.000 0.206 186 Q C 0.660 176.461 176.000 -0.332 0.000 0.976 186 Q CA 1.354 56.970 55.803 -0.313 0.000 0.875 186 Q CB -0.405 28.051 28.738 -0.470 0.000 0.927 186 Q HN 0.475 nan 8.270 nan 0.000 0.450 187 Y N 0.907 121.230 120.300 0.038 0.000 2.529 187 Y HA 0.092 4.641 4.550 -0.001 0.000 0.290 187 Y C 1.878 177.943 175.900 0.276 0.000 1.177 187 Y CA 0.239 58.440 58.100 0.169 0.000 1.305 187 Y CB 0.270 38.819 38.460 0.148 0.000 1.047 187 Y HN 0.162 nan 8.280 nan 0.000 0.522 188 Q N 0.205 120.152 119.800 0.245 0.000 2.302 188 Q HA 0.333 4.673 4.340 -0.001 0.000 0.202 188 Q C 0.383 176.550 176.000 0.277 0.000 0.936 188 Q CA 0.680 56.618 55.803 0.224 0.000 0.886 188 Q CB 0.487 29.291 28.738 0.110 0.000 0.986 188 Q HN 0.304 nan 8.270 nan 0.000 0.487 189 A N 0.807 123.714 122.820 0.146 0.000 2.547 189 A HA 0.604 4.923 4.320 -0.001 0.000 0.300 189 A C -0.764 176.607 177.584 -0.355 0.000 1.061 189 A CA -0.830 51.239 52.037 0.054 0.000 0.808 189 A CB 1.112 20.157 19.000 0.074 0.000 1.304 189 A HN 0.250 nan 8.150 nan 0.000 0.393 190 R N 0.592 120.592 120.500 -0.834 0.000 2.835 190 R HA 0.559 4.898 4.340 -0.001 0.000 0.271 190 R C -1.573 174.158 176.300 -0.949 0.000 1.013 190 R CA -0.832 54.768 56.100 -0.833 0.000 0.876 190 R CB 0.414 30.211 30.300 -0.838 0.000 1.348 190 R HN 0.402 nan 8.270 nan 0.000 0.453 191 D N 0.570 120.638 120.400 -0.555 0.000 2.498 191 D HA 0.100 4.739 4.640 -0.001 0.000 0.229 191 D C 0.010 176.161 176.300 -0.247 0.000 1.188 191 D CA -0.386 53.418 54.000 -0.326 0.000 1.028 191 D CB -0.249 40.447 40.800 -0.173 0.000 1.087 191 D HN 0.466 nan 8.370 nan 0.000 0.510 192 W N 1.365 122.668 121.300 0.004 0.000 2.480 192 W HA -0.135 4.524 4.660 -0.002 0.000 0.257 192 W C 2.444 178.951 176.519 -0.019 0.000 1.235 192 W CA 0.925 58.277 57.345 0.013 0.000 1.218 192 W CB -0.475 28.995 29.460 0.016 0.000 1.131 192 W HN 0.389 nan 8.180 nan 0.000 0.606 193 T N -2.134 112.494 114.554 0.124 0.000 3.055 193 T HA 0.243 4.592 4.350 -0.001 0.000 0.265 193 T C 0.967 175.657 174.700 -0.017 0.000 1.111 193 T CA 0.414 62.531 62.100 0.027 0.000 1.118 193 T CB -0.325 68.550 68.868 0.013 0.000 0.909 193 T HN 0.014 nan 8.240 nan 0.000 0.501 194 A N 1.369 124.191 122.820 0.004 0.000 2.328 194 A HA 0.773 5.092 4.320 -0.001 0.000 0.284 194 A C 0.765 178.372 177.584 0.039 0.000 1.160 194 A CA -0.428 51.607 52.037 -0.003 0.000 0.818 194 A CB -0.003 18.985 19.000 -0.021 0.000 1.087 194 A HN 0.771 nan 8.150 nan 0.000 0.504 195 A N 1.870 124.707 122.820 0.028 0.000 2.547 195 A HA 0.328 4.647 4.320 -0.001 0.000 0.233 195 A C 0.377 178.050 177.584 0.148 0.000 1.067 195 A CA 0.225 52.310 52.037 0.080 0.000 0.763 195 A CB -0.395 18.634 19.000 0.048 0.000 1.007 195 A HN 1.152 nan 8.150 nan 0.000 0.506 196 H N 0.785 119.946 119.070 0.151 0.000 2.803 196 H HA 0.384 4.939 4.556 -0.001 0.000 0.330 196 H C -0.096 175.338 175.328 0.176 0.000 1.057 196 H CA 0.566 56.746 56.048 0.221 0.000 1.458 196 H CB 0.761 30.734 29.762 0.352 0.000 1.470 196 H HN 0.526 nan 8.280 nan 0.000 0.560 197 V N 5.048 124.736 119.914 -0.376 0.000 2.539 197 V HA 0.582 4.701 4.120 -0.001 0.000 0.292 197 V C 0.018 175.913 176.094 -0.333 0.000 1.045 197 V CA -0.241 61.916 62.300 -0.237 0.000 0.945 197 V CB 0.575 32.321 31.823 -0.129 0.000 0.993 197 V HN 1.150 nan 8.190 nan 0.000 0.464 198 A N 4.694 127.505 122.820 -0.014 0.000 2.567 198 A HA 0.213 4.532 4.320 -0.001 0.000 0.240 198 A C 0.069 177.723 177.584 0.116 0.000 1.053 198 A CA 0.417 52.538 52.037 0.140 0.000 0.755 198 A CB -0.167 18.917 19.000 0.140 0.000 0.978 198 A HN 0.913 nan 8.150 nan 0.000 0.507 199 D N 1.837 122.378 120.400 0.235 0.000 2.454 199 D HA 0.287 4.926 4.640 -0.001 0.000 0.247 199 D C 0.070 176.497 176.300 0.212 0.000 1.129 199 D CA -0.480 53.652 54.000 0.219 0.000 0.877 199 D CB 0.844 41.848 40.800 0.339 0.000 1.082 199 D HN 0.433 nan 8.370 nan 0.000 0.537 200 D N 1.138 121.628 120.400 0.149 0.000 2.221 200 D HA -0.158 4.482 4.640 -0.001 0.000 0.204 200 D C 1.923 178.300 176.300 0.127 0.000 0.982 200 D CA 1.364 55.443 54.000 0.132 0.000 0.857 200 D CB -0.108 40.748 40.800 0.093 0.000 0.934 200 D HN 0.572 nan 8.370 nan 0.000 0.475 201 T N -1.647 112.980 114.554 0.122 0.000 3.051 201 T HA -0.020 4.329 4.350 -0.001 0.000 0.269 201 T C 1.997 176.751 174.700 0.091 0.000 1.127 201 T CA 0.318 62.476 62.100 0.097 0.000 1.107 201 T CB -0.319 68.603 68.868 0.090 0.000 0.898 201 T HN 0.161 nan 8.240 nan 0.000 0.517 202 L N 0.041 121.345 121.223 0.136 0.000 2.418 202 L HA 0.215 4.554 4.340 -0.001 0.000 0.218 202 L C 3.015 179.973 176.870 0.146 0.000 1.125 202 L CA 0.344 55.244 54.840 0.101 0.000 0.835 202 L CB -0.428 41.775 42.059 0.238 0.000 0.953 202 L HN 0.260 nan 8.230 nan 0.000 0.454 203 R N 1.179 121.794 120.500 0.192 0.000 2.094 203 R HA -0.187 4.152 4.340 -0.001 0.000 0.239 203 R C -0.547 175.841 176.300 0.148 0.000 1.137 203 R CA 1.992 58.216 56.100 0.207 0.000 0.943 203 R CB -1.132 29.260 30.300 0.154 0.000 0.850 203 R HN 0.177 nan 8.270 nan 0.000 0.433 204 P HA -0.099 nan 4.420 nan 0.000 0.220 204 P C 1.325 178.628 177.300 0.005 0.000 1.148 204 P CA 0.925 64.055 63.100 0.050 0.000 0.803 204 P CB 0.036 31.754 31.700 0.030 0.000 0.782 205 V N -1.288 118.575 119.914 -0.085 0.000 2.261 205 V HA -0.235 3.884 4.120 -0.001 0.000 0.246 205 V C 2.065 178.003 176.094 -0.260 0.000 1.047 205 V CA 1.916 64.062 62.300 -0.257 0.000 1.015 205 V CB -1.310 30.196 31.823 -0.528 0.000 0.642 205 V HN -0.005 nan 8.190 nan 0.000 0.446 206 F N 0.157 120.152 119.950 0.075 0.000 2.367 206 F HA 0.017 4.544 4.527 -0.001 0.000 0.298 206 F C 2.373 178.316 175.800 0.239 0.000 1.094 206 F CA 0.781 58.882 58.000 0.167 0.000 1.409 206 F CB -0.598 38.542 39.000 0.234 0.000 1.064 206 F HN 0.176 nan 8.300 nan 0.000 0.528 207 E N 0.182 120.562 120.200 0.299 0.000 2.085 207 E HA -0.259 4.090 4.350 -0.001 0.000 0.194 207 E C 2.347 179.061 176.600 0.190 0.000 0.994 207 E CA 1.118 57.652 56.400 0.223 0.000 0.801 207 E CB -0.219 29.566 29.700 0.142 0.000 0.743 207 E HN 0.293 nan 8.360 nan 0.000 0.453 208 R N 0.740 121.311 120.500 0.118 0.000 2.081 208 R HA -0.140 4.199 4.340 -0.001 0.000 0.235 208 R C 2.275 178.638 176.300 0.105 0.000 1.131 208 R CA 1.134 57.286 56.100 0.087 0.000 0.960 208 R CB -0.155 30.146 30.300 0.002 0.000 0.856 208 R HN 0.169 nan 8.270 nan 0.000 0.436 209 I N -0.417 120.178 120.570 0.041 0.000 2.252 209 I HA -0.261 3.908 4.170 -0.001 0.000 0.245 209 I C 1.433 177.577 176.117 0.044 0.000 1.102 209 I CA 1.202 62.514 61.300 0.020 0.000 1.385 209 I CB -0.132 37.837 38.000 -0.051 0.000 1.064 209 I HN 0.200 nan 8.210 nan 0.000 0.414 210 Y N 0.555 120.933 120.300 0.130 0.000 2.583 210 Y HA -0.068 4.482 4.550 -0.001 0.000 0.293 210 Y C 1.889 177.783 175.900 -0.009 0.000 1.157 210 Y CA 0.684 58.825 58.100 0.069 0.000 1.315 210 Y CB -0.031 38.513 38.460 0.139 0.000 1.021 210 Y HN 0.213 nan 8.280 nan 0.000 0.536 211 E N -0.900 119.389 120.200 0.149 0.000 2.526 211 E HA 0.124 4.473 4.350 -0.001 0.000 0.208 211 E C -0.121 176.511 176.600 0.054 0.000 0.997 211 E CA 0.045 56.501 56.400 0.092 0.000 0.961 211 E CB 0.400 30.163 29.700 0.105 0.000 1.030 211 E HN 0.307 nan 8.360 nan 0.000 0.483 212 N N 0.951 119.692 118.700 0.067 0.000 2.672 212 N HA 0.003 4.742 4.740 -0.001 0.000 0.295 212 N C 0.540 176.048 175.510 -0.003 0.000 1.924 212 N CA 0.212 53.293 53.050 0.051 0.000 0.851 212 N CB 1.308 39.879 38.487 0.140 0.000 1.281 212 N HN 0.062 nan 8.380 nan 0.000 0.494 213 T N -2.663 111.797 114.554 -0.157 0.000 2.915 213 T HA -0.092 4.257 4.350 -0.001 0.000 0.269 213 T C 1.089 175.701 174.700 -0.146 0.000 1.071 213 T CA 1.157 63.066 62.100 -0.319 0.000 1.132 213 T CB 0.147 68.555 68.868 -0.767 0.000 0.878 213 T HN -0.021 nan 8.240 nan 0.000 0.479 214 D N 1.119 121.452 120.400 -0.112 0.000 2.178 214 D HA -0.031 4.608 4.640 -0.001 0.000 0.202 214 D C 2.222 178.457 176.300 -0.108 0.000 0.974 214 D CA 0.806 54.758 54.000 -0.080 0.000 0.841 214 D CB -0.231 40.527 40.800 -0.069 0.000 0.953 214 D HN 0.495 nan 8.370 nan 0.000 0.478 215 R N -0.320 120.064 120.500 -0.194 0.000 2.112 215 R HA -0.059 4.280 4.340 -0.001 0.000 0.216 215 R C 0.486 176.549 176.300 -0.395 0.000 1.080 215 R CA 0.592 56.473 56.100 -0.365 0.000 0.996 215 R CB 0.107 30.043 30.300 -0.608 0.000 0.902 215 R HN 0.110 nan 8.270 nan 0.000 0.449 216 Y N -1.540 118.769 120.300 0.014 0.000 2.833 216 Y HA 0.189 4.738 4.550 -0.001 0.000 0.339 216 Y C 1.416 177.359 175.900 0.071 0.000 1.032 216 Y CA -0.486 57.649 58.100 0.060 0.000 1.450 216 Y CB -1.036 37.483 38.460 0.099 0.000 1.296 216 Y HN 0.238 nan 8.280 nan 0.000 0.535 217 W N 0.389 121.778 121.300 0.148 0.000 2.342 217 W HA -0.176 4.483 4.660 -0.001 0.000 0.297 217 W C 2.184 178.812 176.519 0.181 0.000 1.213 217 W CA 1.644 59.094 57.345 0.175 0.000 1.251 217 W CB -0.614 28.908 29.460 0.103 0.000 1.136 217 W HN 0.241 nan 8.180 nan 0.000 0.526 218 R N -0.176 120.410 120.500 0.143 0.000 2.062 218 R HA -0.100 4.239 4.340 -0.001 0.000 0.231 218 R C 2.112 178.495 176.300 0.138 0.000 1.136 218 R CA 1.884 58.050 56.100 0.110 0.000 0.948 218 R CB -0.667 29.686 30.300 0.089 0.000 0.845 218 R HN 0.529 nan 8.270 nan 0.000 0.430 219 E N -0.060 120.269 120.200 0.214 0.000 2.058 219 E HA -0.239 4.111 4.350 -0.001 0.000 0.194 219 E C 1.664 178.371 176.600 0.178 0.000 0.997 219 E CA 1.335 57.879 56.400 0.240 0.000 0.801 219 E CB -0.390 29.387 29.700 0.129 0.000 0.746 219 E HN 0.310 nan 8.360 nan 0.000 0.450 220 Y N 1.632 121.915 120.300 -0.028 0.000 2.081 220 Y HA -0.301 4.248 4.550 -0.001 0.000 0.280 220 Y C 2.463 178.268 175.900 -0.157 0.000 1.163 220 Y CA 1.812 59.795 58.100 -0.195 0.000 1.135 220 Y CB -0.817 37.559 38.460 -0.140 0.000 0.970 220 Y HN 0.133 nan 8.280 nan 0.000 0.498 221 S N -0.254 115.351 115.700 -0.160 0.000 2.383 221 S HA -0.187 4.282 4.470 -0.001 0.000 0.227 221 S C 2.124 176.580 174.600 -0.239 0.000 1.026 221 S CA 1.473 59.518 58.200 -0.259 0.000 0.981 221 S CB -1.064 62.064 63.200 -0.120 0.000 0.818 221 S HN 0.515 nan 8.310 nan 0.000 0.472 222 L N 0.630 121.742 121.223 -0.184 0.000 2.093 222 L HA -0.076 4.263 4.340 -0.001 0.000 0.208 222 L C 2.933 179.511 176.870 -0.486 0.000 1.085 222 L CA 0.959 55.609 54.840 -0.316 0.000 0.755 222 L CB -0.804 41.105 42.059 -0.250 0.000 0.904 222 L HN 0.448 nan 8.230 nan 0.000 0.435 223 C N -0.172 118.929 119.300 -0.332 0.000 2.413 223 C HA -0.149 4.310 4.460 -0.001 0.000 0.276 223 C C 2.754 177.566 174.990 -0.296 0.000 1.236 223 C CA 0.654 59.490 59.018 -0.304 0.000 1.735 223 C CB -0.656 27.035 27.740 -0.082 0.000 2.031 223 C HN 0.493 nan 8.230 nan 0.000 0.474 224 E N 0.754 120.789 120.200 -0.275 0.000 2.150 224 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 224 E C 1.658 178.127 176.600 -0.219 0.000 0.985 224 E CA 1.079 57.339 56.400 -0.233 0.000 0.814 224 E CB -0.553 28.970 29.700 -0.295 0.000 0.752 224 E HN 0.612 nan 8.360 nan 0.000 0.466 225 D N 0.743 120.990 120.400 -0.254 0.000 2.104 225 D HA -0.124 4.515 4.640 -0.001 0.000 0.194 225 D C 2.186 178.347 176.300 -0.232 0.000 0.994 225 D CA 0.683 54.550 54.000 -0.222 0.000 0.830 225 D CB -0.245 40.408 40.800 -0.244 0.000 0.959 225 D HN 0.163 nan 8.370 nan 0.000 0.452 226 L N 0.237 121.232 121.223 -0.380 0.000 2.046 226 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 226 L C 2.525 179.323 176.870 -0.120 0.000 1.077 226 L CA 0.554 55.117 54.840 -0.462 0.000 0.747 226 L CB -0.328 41.149 42.059 -0.970 0.000 0.896 226 L HN -0.042 nan 8.230 nan 0.000 0.432 227 V N -0.291 119.525 119.914 -0.164 0.000 2.343 227 V HA -0.285 3.834 4.120 -0.001 0.000 0.247 227 V C 2.137 178.284 176.094 0.088 0.000 1.051 227 V CA 1.781 64.033 62.300 -0.080 0.000 1.036 227 V CB -0.531 31.115 31.823 -0.295 0.000 0.654 227 V HN 0.425 nan 8.190 nan 0.000 0.451 228 D N 0.206 120.615 120.400 0.016 0.000 2.087 228 D HA -0.153 4.487 4.640 -0.001 0.000 0.192 228 D C 2.237 178.606 176.300 0.114 0.000 0.993 228 D CA 1.529 55.559 54.000 0.050 0.000 0.828 228 D CB -0.545 40.251 40.800 -0.007 0.000 0.968 228 D HN 0.284 nan 8.370 nan 0.000 0.448 229 V N 0.985 120.961 119.914 0.102 0.000 2.282 229 V HA -0.276 3.843 4.120 -0.001 0.000 0.249 229 V C 2.489 178.740 176.094 0.262 0.000 1.057 229 V CA 2.249 64.638 62.300 0.149 0.000 1.032 229 V CB -0.501 31.381 31.823 0.098 0.000 0.645 229 V HN 0.273 nan 8.190 nan 0.000 0.447 230 E N -0.419 120.002 120.200 0.369 0.000 2.072 230 E HA -0.206 4.143 4.350 -0.001 0.000 0.191 230 E C 2.166 178.987 176.600 0.368 0.000 0.985 230 E CA 1.764 58.405 56.400 0.401 0.000 0.801 230 E CB -0.192 29.776 29.700 0.447 0.000 0.750 230 E HN 0.619 nan 8.360 nan 0.000 0.452 231 T N 0.509 115.262 114.554 0.332 0.000 2.684 231 T HA -0.227 4.122 4.350 -0.001 0.000 0.267 231 T C 1.803 176.637 174.700 0.225 0.000 1.036 231 T CA 1.614 63.862 62.100 0.247 0.000 1.148 231 T CB -0.312 68.683 68.868 0.210 0.000 0.863 231 T HN 0.171 nan 8.240 nan 0.000 0.436 232 Q N 0.207 120.142 119.800 0.225 0.000 2.124 232 Q HA 0.002 4.341 4.340 -0.001 0.000 0.202 232 Q C 1.821 177.996 176.000 0.291 0.000 0.977 232 Q CA 1.407 57.337 55.803 0.211 0.000 0.850 232 Q CB -0.660 28.174 28.738 0.160 0.000 0.901 232 Q HN 0.595 nan 8.270 nan 0.000 0.429 233 F N 0.160 120.239 119.950 0.214 0.000 2.171 233 F HA -0.197 4.329 4.527 -0.001 0.000 0.300 233 F C 2.052 178.063 175.800 0.352 0.000 1.090 233 F CA 1.372 59.541 58.000 0.281 0.000 1.293 233 F CB 0.121 39.290 39.000 0.281 0.000 1.013 233 F HN 0.136 nan 8.300 nan 0.000 0.486 234 Q N 0.225 120.306 119.800 0.468 0.000 2.119 234 Q HA -0.155 4.184 4.340 -0.001 0.000 0.201 234 Q C 2.513 178.664 176.000 0.251 0.000 0.972 234 Q CA 1.256 57.249 55.803 0.317 0.000 0.847 234 Q CB -0.642 28.191 28.738 0.158 0.000 0.903 234 Q HN 0.487 nan 8.270 nan 0.000 0.433 235 L N -0.767 120.588 121.223 0.221 0.000 2.042 235 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 235 L C 2.266 179.272 176.870 0.227 0.000 1.076 235 L CA 1.453 56.410 54.840 0.194 0.000 0.749 235 L CB -0.446 41.711 42.059 0.162 0.000 0.893 235 L HN 0.331 nan 8.230 nan 0.000 0.432 236 W N 0.924 122.270 121.300 0.077 0.000 2.335 236 W HA -0.226 4.434 4.660 -0.001 0.000 0.311 236 W C 2.724 179.264 176.519 0.034 0.000 1.213 236 W CA 1.493 58.886 57.345 0.081 0.000 1.274 236 W CB -0.101 29.331 29.460 -0.046 0.000 1.148 236 W HN -0.069 nan 8.180 nan 0.000 0.498 237 R N -0.922 119.773 120.500 0.326 0.000 2.091 237 R HA -0.215 4.124 4.340 -0.001 0.000 0.238 237 R C 2.298 178.550 176.300 -0.080 0.000 1.136 237 R CA 1.959 58.160 56.100 0.168 0.000 0.959 237 R CB -1.150 29.351 30.300 0.335 0.000 0.856 237 R HN 0.286 nan 8.270 nan 0.000 0.437 238 F N 1.469 121.335 119.950 -0.140 0.000 2.146 238 F HA -0.123 4.403 4.527 -0.001 0.000 0.298 238 F C 2.296 177.879 175.800 -0.362 0.000 1.096 238 F CA 1.410 59.295 58.000 -0.192 0.000 1.275 238 F CB 0.041 38.977 39.000 -0.108 0.000 1.008 238 F HN -0.167 nan 8.300 nan 0.000 0.480 239 R N -1.087 119.178 120.500 -0.392 0.000 2.075 239 R HA -0.201 4.138 4.340 -0.001 0.000 0.232 239 R C 2.202 177.700 176.300 -1.337 0.000 1.126 239 R CA 1.569 57.252 56.100 -0.695 0.000 0.963 239 R CB -1.083 28.939 30.300 -0.464 0.000 0.858 239 R HN 0.436 nan 8.270 nan 0.000 0.435 240 H N 1.014 118.963 119.070 -1.869 0.000 2.319 240 H HA -0.117 4.438 4.556 -0.001 0.000 0.297 240 H C 2.098 176.748 175.328 -1.131 0.000 1.097 240 H CA 2.118 56.918 56.048 -2.080 0.000 1.285 240 H CB -0.153 28.573 29.762 -1.727 0.000 1.368 240 H HN 0.015 nan 8.280 nan 0.000 0.495 241 M N -0.223 118.818 119.600 -0.933 0.000 2.117 241 M HA -0.168 4.312 4.480 -0.001 0.000 0.262 241 M C 1.889 177.745 176.300 -0.740 0.000 1.065 241 M CA 1.516 56.371 55.300 -0.742 0.000 1.114 241 M CB -0.075 32.231 32.600 -0.490 0.000 1.361 241 M HN 0.291 nan 8.290 nan 0.000 0.408 242 R N -0.538 119.466 120.500 -0.826 0.000 2.115 242 R HA -0.050 4.289 4.340 -0.001 0.000 0.230 242 R C 1.982 177.957 176.300 -0.542 0.000 1.111 242 R CA 1.676 57.373 56.100 -0.672 0.000 0.976 242 R CB -1.484 28.409 30.300 -0.679 0.000 0.870 242 R HN 0.431 nan 8.270 nan 0.000 0.445 243 T N 1.063 115.237 114.554 -0.634 0.000 2.777 243 T HA -0.058 4.291 4.350 -0.001 0.000 0.266 243 T C 2.072 176.506 174.700 -0.443 0.000 1.040 243 T CA 1.209 63.020 62.100 -0.482 0.000 1.141 243 T CB -0.179 68.378 68.868 -0.518 0.000 0.868 243 T HN -0.049 nan 8.240 nan 0.000 0.444 244 V N 1.758 121.324 119.914 -0.580 0.000 2.287 244 V HA -0.237 3.883 4.120 -0.001 0.000 0.248 244 V C 2.509 178.364 176.094 -0.398 0.000 1.053 244 V CA 1.776 63.796 62.300 -0.467 0.000 1.027 244 V CB -0.630 30.876 31.823 -0.528 0.000 0.646 244 V HN 0.496 nan 8.190 nan 0.000 0.447 245 M N 0.018 119.343 119.600 -0.457 0.000 2.108 245 M HA -0.223 4.256 4.480 -0.001 0.000 0.261 245 M C 2.350 178.438 176.300 -0.354 0.000 1.066 245 M CA 2.252 57.265 55.300 -0.479 0.000 1.107 245 M CB -0.494 31.814 32.600 -0.486 0.000 1.356 245 M HN 0.441 nan 8.290 nan 0.000 0.406 246 R N -0.528 119.797 120.500 -0.290 0.000 2.240 246 R HA 0.038 4.377 4.340 -0.001 0.000 0.203 246 R C 1.413 177.615 176.300 -0.165 0.000 1.011 246 R CA 0.759 56.738 56.100 -0.200 0.000 1.007 246 R CB -0.307 29.894 30.300 -0.164 0.000 0.911 246 R HN 0.196 nan 8.270 nan 0.000 0.468 247 V N 1.705 121.499 119.914 -0.200 0.000 2.436 247 V HA 0.003 4.122 4.120 -0.001 0.000 0.240 247 V C 2.115 178.143 176.094 -0.110 0.000 1.040 247 V CA 1.365 63.557 62.300 -0.180 0.000 1.052 247 V CB 0.038 31.672 31.823 -0.315 0.000 0.707 247 V HN 0.501 nan 8.190 nan 0.000 0.469 248 I N -2.591 117.900 120.570 -0.131 0.000 4.139 248 I HA 0.669 4.839 4.170 -0.001 0.000 0.335 248 I C 1.207 177.254 176.117 -0.117 0.000 1.327 248 I CA 0.594 61.857 61.300 -0.062 0.000 1.112 248 I CB 0.208 38.203 38.000 -0.009 0.000 1.058 248 I HN 0.327 nan 8.210 nan 0.000 0.396 249 G N 2.646 111.312 108.800 -0.223 0.000 2.556 249 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.283 249 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.283 249 G C -0.054 174.578 174.900 -0.446 0.000 1.177 249 G CA 0.688 45.587 45.100 -0.336 0.000 0.978 249 G HN 0.321 nan 8.290 nan 0.000 0.554 250 F N 3.091 123.011 119.950 -0.050 0.000 2.639 250 F HA 0.355 4.881 4.527 -0.002 0.000 0.300 250 F C 1.669 177.448 175.800 -0.035 0.000 1.109 250 F CA 0.165 58.139 58.000 -0.043 0.000 1.335 250 F CB 0.282 39.259 39.000 -0.037 0.000 1.014 250 F HN 0.170 nan 8.300 nan 0.000 0.537 251 K N 0.985 121.429 120.400 0.073 0.000 2.336 251 K HA 0.144 4.464 4.320 -0.001 0.000 0.262 251 K C 0.571 177.188 176.600 0.027 0.000 0.992 251 K CA -0.279 56.031 56.287 0.038 0.000 0.927 251 K CB 0.566 33.068 32.500 0.004 0.000 0.956 251 K HN 0.129 nan 8.250 nan 0.000 0.495 252 R N 0.385 120.890 120.500 0.008 0.000 2.594 252 R HA 0.094 4.433 4.340 -0.001 0.000 0.272 252 R C 0.619 176.908 176.300 -0.019 0.000 1.074 252 R CA -0.274 55.819 56.100 -0.012 0.000 1.105 252 R CB 0.459 30.739 30.300 -0.032 0.000 1.008 252 R HN 0.723 nan 8.270 nan 0.000 0.472 253 G N -0.130 108.654 108.800 -0.026 0.000 2.507 253 G HA2 0.055 4.014 3.960 -0.001 0.000 0.271 253 G HA3 0.055 4.014 3.960 -0.001 0.000 0.271 253 G C 1.165 176.052 174.900 -0.023 0.000 1.189 253 G CA -0.423 44.673 45.100 -0.007 0.000 0.859 253 G HN 0.703 nan 8.290 nan 0.000 0.542 254 T N -1.227 113.334 114.554 0.012 0.000 2.759 254 T HA -0.116 4.233 4.350 -0.001 0.000 0.269 254 T C 2.299 176.984 174.700 -0.024 0.000 1.042 254 T CA 1.593 63.693 62.100 -0.000 0.000 1.140 254 T CB -0.404 68.488 68.868 0.040 0.000 0.864 254 T HN 0.649 nan 8.240 nan 0.000 0.455 255 G N 0.315 109.098 108.800 -0.027 0.000 2.679 255 G HA2 0.379 4.338 3.960 -0.001 0.000 0.212 255 G HA3 0.379 4.338 3.960 -0.001 0.000 0.212 255 G C 1.217 176.006 174.900 -0.186 0.000 1.137 255 G CA 0.153 45.207 45.100 -0.077 0.000 0.787 255 G HN 1.247 nan 8.290 nan 0.000 0.534 256 G N -0.731 107.962 108.800 -0.178 0.000 2.231 256 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.206 256 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.206 256 G C 0.726 175.468 174.900 -0.263 0.000 0.996 256 G CA 0.666 45.644 45.100 -0.202 0.000 0.645 256 G HN 1.386 nan 8.290 nan 0.000 0.498 257 S N 0.428 115.919 115.700 -0.348 0.000 2.645 257 S HA 0.589 5.059 4.470 -0.001 0.000 0.266 257 S C 1.829 176.317 174.600 -0.187 0.000 1.258 257 S CA 0.964 58.906 58.200 -0.430 0.000 0.990 257 S CB 1.508 64.280 63.200 -0.714 0.000 0.967 257 S HN 1.535 nan 8.310 nan 0.000 0.556 258 S N 0.540 116.170 115.700 -0.116 0.000 2.547 258 S HA 0.301 4.770 4.470 -0.001 0.000 0.235 258 S C 1.507 176.144 174.600 0.061 0.000 0.980 258 S CA 0.483 58.684 58.200 0.003 0.000 0.941 258 S CB -1.669 61.562 63.200 0.051 0.000 0.763 258 S HN 2.059 nan 8.310 nan 0.000 0.532 259 G N 1.049 109.892 108.800 0.070 0.000 2.588 259 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.273 259 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.273 259 G C 0.698 175.673 174.900 0.124 0.000 1.211 259 G CA 0.141 45.294 45.100 0.087 0.000 0.958 259 G HN 0.770 nan 8.290 nan 0.000 0.543 260 V N 2.163 122.112 119.914 0.059 0.000 2.278 260 V HA -0.122 3.997 4.120 -0.001 0.000 0.251 260 V C 3.278 179.436 176.094 0.108 0.000 1.062 260 V CA 3.652 65.968 62.300 0.026 0.000 1.038 260 V CB -1.417 30.389 31.823 -0.028 0.000 0.646 260 V HN 1.539 nan 8.190 nan 0.000 0.447 261 G N -1.342 107.560 108.800 0.170 0.000 2.440 261 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.218 261 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.218 261 G C 1.537 176.533 174.900 0.160 0.000 1.154 261 G CA 1.009 46.197 45.100 0.147 0.000 0.767 261 G HN 0.507 nan 8.290 nan 0.000 0.552 262 F N 1.007 120.985 119.950 0.047 0.000 2.293 262 F HA 0.160 4.686 4.527 -0.001 0.000 0.300 262 F C 2.325 178.180 175.800 0.092 0.000 1.086 262 F CA 0.765 58.799 58.000 0.058 0.000 1.375 262 F CB 0.000 39.019 39.000 0.032 0.000 1.045 262 F HN 0.038 nan 8.300 nan 0.000 0.516 263 L N -0.465 120.811 121.223 0.088 0.000 2.131 263 L HA -0.170 4.169 4.340 -0.001 0.000 0.206 263 L C 2.402 179.268 176.870 -0.007 0.000 1.087 263 L CA 1.035 55.894 54.840 0.032 0.000 0.767 263 L CB -0.786 41.312 42.059 0.064 0.000 0.917 263 L HN 0.130 nan 8.230 nan 0.000 0.441 264 Q N -0.178 119.625 119.800 0.005 0.000 2.170 264 Q HA -0.259 4.080 4.340 -0.001 0.000 0.203 264 Q C 2.191 178.185 176.000 -0.010 0.000 0.976 264 Q CA 1.381 57.192 55.803 0.014 0.000 0.858 264 Q CB -0.134 28.626 28.738 0.036 0.000 0.907 264 Q HN 0.574 nan 8.270 nan 0.000 0.433 265 Q N -0.067 119.704 119.800 -0.049 0.000 2.170 265 Q HA -0.150 4.189 4.340 -0.001 0.000 0.203 265 Q C 2.044 177.991 176.000 -0.089 0.000 0.976 265 Q CA 1.260 57.019 55.803 -0.075 0.000 0.858 265 Q CB -0.146 28.525 28.738 -0.111 0.000 0.907 265 Q HN 0.383 nan 8.270 nan 0.000 0.433 266 A N 0.548 123.310 122.820 -0.097 0.000 1.968 266 A HA -0.088 4.231 4.320 -0.001 0.000 0.217 266 A C 1.954 179.530 177.584 -0.013 0.000 1.169 266 A CA 0.720 52.732 52.037 -0.041 0.000 0.638 266 A CB -0.411 18.614 19.000 0.042 0.000 0.812 266 A HN 0.287 nan 8.150 nan 0.000 0.446 267 L N -0.913 120.318 121.223 0.013 0.000 2.362 267 L HA -0.131 4.208 4.340 -0.001 0.000 0.219 267 L C 2.759 179.601 176.870 -0.047 0.000 1.134 267 L CA 0.753 55.606 54.840 0.022 0.000 0.807 267 L CB -0.207 41.894 42.059 0.070 0.000 0.927 267 L HN 0.445 nan 8.230 nan 0.000 0.447 268 A N -0.638 122.145 122.820 -0.061 0.000 2.123 268 A HA 0.139 4.459 4.320 -0.001 0.000 0.214 268 A C 1.146 178.653 177.584 -0.129 0.000 1.152 268 A CA 0.055 52.043 52.037 -0.083 0.000 0.728 268 A CB -0.155 18.812 19.000 -0.056 0.000 0.814 268 A HN 0.215 nan 8.150 nan 0.000 0.464 269 L N -0.348 120.779 121.223 -0.159 0.000 2.464 269 L HA 0.341 4.680 4.340 -0.001 0.000 0.264 269 L C 0.502 177.152 176.870 -0.367 0.000 1.199 269 L CA -0.044 54.654 54.840 -0.237 0.000 0.818 269 L CB 0.954 42.858 42.059 -0.259 0.000 1.102 269 L HN 0.144 nan 8.230 nan 0.000 0.473 270 T N -0.350 113.962 114.554 -0.403 0.000 2.912 270 T HA 0.429 4.779 4.350 -0.001 0.000 0.299 270 T C 0.369 174.747 174.700 -0.536 0.000 1.052 270 T CA -0.413 61.406 62.100 -0.467 0.000 0.996 270 T CB 0.827 69.523 68.868 -0.285 0.000 1.070 270 T HN 0.305 nan 8.240 nan 0.000 0.465 271 F N 2.348 121.969 119.950 -0.548 0.000 2.262 271 F HA 0.402 4.928 4.527 -0.001 0.000 0.292 271 F C 0.626 175.885 175.800 -0.902 0.000 1.081 271 F CA 0.137 57.595 58.000 -0.903 0.000 1.355 271 F CB 0.198 38.197 39.000 -1.667 0.000 1.069 271 F HN 0.474 nan 8.300 nan 0.000 0.506 272 F N -0.359 119.491 119.950 -0.167 0.000 2.584 272 F HA 0.411 4.938 4.527 -0.001 0.000 0.328 272 F C -2.064 173.638 175.800 -0.163 0.000 1.407 272 F CA -3.387 54.224 58.000 -0.648 0.000 1.145 272 F CB -0.312 38.290 39.000 -0.663 0.000 1.440 272 F HN -0.205 nan 8.300 nan 0.000 0.580 273 P HA -0.175 nan 4.420 nan 0.000 0.215 273 P C 1.275 178.722 177.300 0.245 0.000 1.157 273 P CA 1.643 64.868 63.100 0.208 0.000 0.874 273 P CB 0.426 32.260 31.700 0.222 0.000 0.790 274 E N -0.584 119.788 120.200 0.287 0.000 2.153 274 E HA -0.121 4.228 4.350 -0.001 0.000 0.194 274 E C 2.026 178.627 176.600 0.001 0.000 0.988 274 E CA 0.820 57.374 56.400 0.257 0.000 0.811 274 E CB -1.079 28.915 29.700 0.491 0.000 0.746 274 E HN 0.217 nan 8.360 nan 0.000 0.466 275 L N -0.706 120.410 121.223 -0.179 0.000 2.083 275 L HA -0.139 4.200 4.340 -0.001 0.000 0.209 275 L C 1.789 178.444 176.870 -0.358 0.000 1.083 275 L CA 0.993 55.576 54.840 -0.428 0.000 0.752 275 L CB -0.230 41.545 42.059 -0.474 0.000 0.899 275 L HN 0.156 nan 8.230 nan 0.000 0.433 276 F N -0.387 119.519 119.950 -0.073 0.000 2.270 276 F HA -0.102 4.425 4.527 -0.001 0.000 0.295 276 F C 2.299 178.076 175.800 -0.038 0.000 1.087 276 F CA 0.666 58.633 58.000 -0.054 0.000 1.365 276 F CB -0.322 38.658 39.000 -0.033 0.000 1.056 276 F HN 0.029 nan 8.300 nan 0.000 0.506 277 D N 0.011 120.513 120.400 0.170 0.000 2.149 277 D HA -0.174 4.465 4.640 -0.001 0.000 0.198 277 D C 2.446 178.791 176.300 0.074 0.000 0.990 277 D CA 1.113 55.185 54.000 0.121 0.000 0.839 277 D CB -0.656 40.229 40.800 0.142 0.000 0.948 277 D HN 0.144 nan 8.370 nan 0.000 0.460 278 V N 0.636 120.577 119.914 0.044 0.000 2.913 278 V HA -0.201 3.918 4.120 -0.001 0.000 0.260 278 V C 2.089 178.156 176.094 -0.045 0.000 1.098 278 V CA 1.262 63.581 62.300 0.031 0.000 1.121 278 V CB -0.223 31.643 31.823 0.071 0.000 0.714 278 V HN -0.013 nan 8.190 nan 0.000 0.487 279 R N 0.733 121.185 120.500 -0.081 0.000 2.127 279 R HA -0.121 4.219 4.340 -0.001 0.000 0.238 279 R C 2.355 178.638 176.300 -0.029 0.000 1.134 279 R CA 1.851 57.896 56.100 -0.090 0.000 0.975 279 R CB -1.000 29.264 30.300 -0.059 0.000 0.865 279 R HN 0.775 nan 8.270 nan 0.000 0.447 280 T N -3.080 111.477 114.554 0.005 0.000 3.035 280 T HA -0.046 4.303 4.350 -0.001 0.000 0.268 280 T C 1.542 176.255 174.700 0.021 0.000 1.109 280 T CA 1.157 63.268 62.100 0.018 0.000 1.119 280 T CB -0.068 68.819 68.868 0.031 0.000 0.900 280 T HN 0.261 nan 8.240 nan 0.000 0.503 281 S N 0.301 116.014 115.700 0.023 0.000 2.604 281 S HA 0.314 4.784 4.470 -0.001 0.000 0.235 281 S C 0.534 175.155 174.600 0.035 0.000 1.043 281 S CA -0.072 58.149 58.200 0.035 0.000 0.997 281 S CB -0.364 62.866 63.200 0.051 0.000 0.956 281 S HN 0.564 nan 8.310 nan 0.000 0.535 282 V N 1.325 121.251 119.914 0.020 0.000 2.740 282 V HA 0.724 4.843 4.120 -0.001 0.000 0.303 282 V C 0.895 177.010 176.094 0.035 0.000 1.054 282 V CA 0.016 62.335 62.300 0.031 0.000 1.106 282 V CB 0.102 31.915 31.823 -0.016 0.000 0.957 282 V HN 0.364 nan 8.190 nan 0.000 0.486 283 G N 2.266 111.097 108.800 0.053 0.000 2.671 283 G HA2 0.540 4.499 3.960 -0.001 0.000 0.275 283 G HA3 0.540 4.499 3.960 -0.001 0.000 0.275 283 G C -0.086 174.845 174.900 0.051 0.000 1.368 283 G CA -0.295 44.832 45.100 0.046 0.000 1.044 283 G HN 1.069 nan 8.290 nan 0.000 0.543 284 V N 0.000 119.939 119.914 0.042 0.000 2.409 284 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 284 V CA 0.000 62.324 62.300 0.039 0.000 1.235 284 V CB 0.000 31.841 31.823 0.030 0.000 1.184 284 V HN 0.000 nan 8.190 nan 0.000 0.556