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 1pnv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVLITGCGS RGDTEPLVAL AARLRELGAD ARMCLPPDYV ERCAEVGVPM DATA SEQUENCE VPVGRAVRAG AREPGELPPG AAEVVTEVVA EWFDKVPAAI EGCDAVVTTG DATA SEQUENCE LLPAAVAVRS MAEKLGIPYR YTVLSPDHLP SEQSQAERDM YNQGADRLFG DATA SEQUENCE DAVNSHRASI GLPPVEHLYD YGYTDQPWLA ADPVLSPLRP TDLGTVQTGA DATA SEQUENCE WILPDERPLS AELEAFLAAG STPVYVGFGS SSRPATADAA KMAIKAVRAS DATA SEQUENCE GRRIVLSRGW ADLVLPDDGA DCFVVGEVNL QELFGRVAAA IHHDSAGTTL DATA SEQUENCE LAMRAGIPQI VVRRVXXXXX XXXYHADRVA ELGVGVAVDG PVPTIDSLSA DATA SEQUENCE ALDTALAPEI RARATTVADT IRADGTTVAA QLLFDAVSLE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 R N 2.445 122.938 120.500 -0.012 0.000 2.390 2 R HA 0.712 5.052 4.340 0.000 0.000 0.291 2 R C -0.913 175.381 176.300 -0.009 0.000 1.070 2 R CA -0.526 55.570 56.100 -0.007 0.000 1.014 2 R CB 1.691 31.988 30.300 -0.005 0.000 1.007 2 R HN 0.445 nan 8.270 nan 0.000 0.466 3 V N 4.594 124.503 119.914 -0.008 0.000 2.588 3 V HA 0.301 4.421 4.120 0.000 0.000 0.304 3 V C -0.764 175.326 176.094 -0.007 0.000 1.042 3 V CA -0.931 61.363 62.300 -0.011 0.000 0.877 3 V CB 1.920 33.733 31.823 -0.017 0.000 0.996 3 V HN 0.519 nan 8.190 nan 0.000 0.425 4 L N 6.237 127.459 121.223 -0.002 0.000 2.282 4 L HA 0.671 5.011 4.340 0.000 0.000 0.288 4 L C -0.687 176.187 176.870 0.007 0.000 1.033 4 L CA 0.264 55.110 54.840 0.010 0.000 0.807 4 L CB 0.963 43.036 42.059 0.023 0.000 1.209 4 L HN 0.545 nan 8.230 nan 0.000 0.423 5 I N 4.621 125.200 120.570 0.014 0.000 2.433 5 I HA 0.568 4.738 4.170 0.000 0.000 0.292 5 I C -0.247 175.896 176.117 0.044 0.000 1.001 5 I CA -0.366 60.943 61.300 0.015 0.000 1.119 5 I CB 2.013 40.020 38.000 0.012 0.000 1.289 5 I HN 0.732 nan 8.210 nan 0.000 0.438 6 T N 1.543 116.123 114.554 0.045 0.000 2.864 6 T HA 0.933 5.283 4.350 0.000 0.000 0.299 6 T C -0.463 174.263 174.700 0.044 0.000 1.166 6 T CA -0.891 61.272 62.100 0.106 0.000 1.007 6 T CB 2.426 71.415 68.868 0.202 0.000 1.219 6 T HN 1.012 nan 8.240 nan 0.000 0.506 7 G N -1.315 107.546 108.800 0.101 0.000 2.340 7 G HA2 0.489 4.449 3.960 0.000 0.000 0.298 7 G HA3 0.489 4.449 3.960 0.000 0.000 0.298 7 G C -1.648 173.316 174.900 0.106 0.000 1.498 7 G CA -0.143 44.956 45.100 -0.002 0.000 0.847 7 G HN 1.393 nan 8.290 nan 0.000 0.594 8 C N 0.884 120.204 119.300 0.033 0.000 2.432 8 C HA 1.040 5.500 4.460 0.000 0.000 0.334 8 C C 0.502 175.554 174.990 0.103 0.000 1.155 8 C CA 1.091 60.199 59.018 0.149 0.000 1.335 8 C CB 0.309 28.120 27.740 0.118 0.000 1.964 8 C HN 2.274 nan 8.230 nan 0.000 0.444 9 G N 3.748 112.655 108.800 0.178 0.000 2.342 9 G HA2 0.530 4.490 3.960 0.000 0.000 0.297 9 G HA3 0.530 4.490 3.960 0.000 0.000 0.297 9 G C -0.470 174.575 174.900 0.243 0.000 1.313 9 G CA 0.186 45.371 45.100 0.142 0.000 0.830 9 G HN 1.466 nan 8.290 nan 0.000 0.506 10 S N -0.539 115.241 115.700 0.134 0.000 2.641 10 S HA 0.162 4.632 4.470 0.000 0.000 0.251 10 S C 1.632 176.274 174.600 0.070 0.000 1.332 10 S CA 0.617 58.838 58.200 0.034 0.000 0.968 10 S CB 0.808 63.858 63.200 -0.250 0.000 0.987 10 S HN 0.957 nan 8.310 nan 0.000 0.587 11 R N 0.103 120.565 120.500 -0.065 0.000 2.152 11 R HA -0.021 4.319 4.340 0.000 0.000 0.232 11 R C 2.205 178.445 176.300 -0.100 0.000 1.117 11 R CA 1.334 57.477 56.100 0.071 0.000 0.981 11 R CB -1.188 29.162 30.300 0.084 0.000 0.870 11 R HN 0.837 nan 8.270 nan 0.000 0.451 12 G N -0.217 108.493 108.800 -0.151 0.000 2.484 12 G HA2 -0.169 3.791 3.960 0.000 0.000 0.218 12 G HA3 -0.169 3.791 3.960 0.000 0.000 0.218 12 G C 0.755 175.548 174.900 -0.179 0.000 1.130 12 G CA 0.663 45.666 45.100 -0.162 0.000 0.784 12 G HN 0.353 nan 8.290 nan 0.000 0.543 13 D N -0.237 120.061 120.400 -0.170 0.000 2.348 13 D HA 0.016 4.656 4.640 0.000 0.000 0.211 13 D C 2.027 178.203 176.300 -0.207 0.000 0.998 13 D CA 0.731 54.616 54.000 -0.192 0.000 0.873 13 D CB 0.436 41.146 40.800 -0.149 0.000 0.925 13 D HN 0.227 nan 8.370 nan 0.000 0.524 14 T N 0.398 114.802 114.554 -0.250 0.000 3.044 14 T HA -0.034 4.317 4.350 0.000 0.000 0.237 14 T C 1.714 176.273 174.700 -0.234 0.000 1.001 14 T CA 0.122 62.012 62.100 -0.350 0.000 1.160 14 T CB 0.405 68.756 68.868 -0.861 0.000 0.889 14 T HN -0.087 nan 8.240 nan 0.000 0.442 15 E N 1.325 121.412 120.200 -0.188 0.000 2.136 15 E HA -0.141 4.209 4.350 0.000 0.000 0.202 15 E C -0.482 176.092 176.600 -0.044 0.000 1.019 15 E CA 1.594 57.935 56.400 -0.099 0.000 0.819 15 E CB -1.317 28.334 29.700 -0.081 0.000 0.739 15 E HN 0.429 nan 8.360 nan 0.000 0.458 16 P HA -0.112 nan 4.420 nan 0.000 0.217 16 P C 1.836 179.280 177.300 0.239 0.000 1.150 16 P CA 1.055 64.202 63.100 0.079 0.000 0.832 16 P CB -0.119 31.537 31.700 -0.074 0.000 0.787 17 L N -0.654 120.643 121.223 0.124 0.000 2.056 17 L HA -0.090 4.250 4.340 0.000 0.000 0.207 17 L C 2.679 179.585 176.870 0.061 0.000 1.078 17 L CA 1.144 56.072 54.840 0.147 0.000 0.749 17 L CB -1.238 40.840 42.059 0.032 0.000 0.901 17 L HN -0.176 nan 8.230 nan 0.000 0.433 18 V N 0.300 120.217 119.914 0.006 0.000 2.720 18 V HA -0.222 3.898 4.120 0.000 0.000 0.256 18 V C 2.659 178.753 176.094 0.000 0.000 1.082 18 V CA 1.563 63.858 62.300 -0.008 0.000 1.101 18 V CB -0.647 31.162 31.823 -0.023 0.000 0.693 18 V HN 0.454 nan 8.190 nan 0.000 0.479 19 A N -0.211 122.625 122.820 0.026 0.000 1.898 19 A HA -0.085 4.235 4.320 0.000 0.000 0.214 19 A C 2.078 179.635 177.584 -0.046 0.000 1.183 19 A CA 1.484 53.529 52.037 0.013 0.000 0.622 19 A CB -0.415 18.625 19.000 0.066 0.000 0.824 19 A HN 0.433 nan 8.150 nan 0.000 0.444 20 L N -0.178 121.002 121.223 -0.071 0.000 2.093 20 L HA 0.018 4.358 4.340 0.000 0.000 0.208 20 L C 2.563 179.340 176.870 -0.155 0.000 1.085 20 L CA 2.000 56.689 54.840 -0.252 0.000 0.755 20 L CB -0.755 41.034 42.059 -0.450 0.000 0.904 20 L HN 0.328 nan 8.230 nan 0.000 0.435 21 A N -0.446 122.327 122.820 -0.079 0.000 1.873 21 A HA -0.045 4.275 4.320 0.000 0.000 0.215 21 A C 2.452 180.007 177.584 -0.049 0.000 1.186 21 A CA 1.664 53.669 52.037 -0.053 0.000 0.616 21 A CB -1.170 17.816 19.000 -0.025 0.000 0.823 21 A HN 0.532 nan 8.150 nan 0.000 0.442 22 A N -0.361 122.433 122.820 -0.042 0.000 1.933 22 A HA -0.149 4.171 4.320 0.000 0.000 0.218 22 A C 2.186 179.740 177.584 -0.049 0.000 1.175 22 A CA 2.141 54.157 52.037 -0.036 0.000 0.628 22 A CB -0.417 18.567 19.000 -0.028 0.000 0.814 22 A HN 0.444 nan 8.150 nan 0.000 0.444 23 R N -0.023 120.434 120.500 -0.072 0.000 2.075 23 R HA 0.054 4.394 4.340 0.000 0.000 0.232 23 R C 1.863 178.115 176.300 -0.081 0.000 1.126 23 R CA 1.465 57.514 56.100 -0.085 0.000 0.963 23 R CB -0.881 29.343 30.300 -0.127 0.000 0.858 23 R HN 0.502 nan 8.270 nan 0.000 0.435 24 L N 0.068 121.240 121.223 -0.085 0.000 2.017 24 L HA -0.138 4.202 4.340 0.000 0.000 0.208 24 L C 2.471 179.318 176.870 -0.038 0.000 1.073 24 L CA 1.765 56.567 54.840 -0.063 0.000 0.745 24 L CB -0.319 41.703 42.059 -0.062 0.000 0.894 24 L HN 0.193 nan 8.230 nan 0.000 0.432 25 R N -0.429 120.050 120.500 -0.035 0.000 2.189 25 R HA -0.186 4.154 4.340 0.000 0.000 0.223 25 R C 2.064 178.350 176.300 -0.024 0.000 1.092 25 R CA 1.132 57.218 56.100 -0.023 0.000 0.989 25 R CB -0.242 30.047 30.300 -0.020 0.000 0.876 25 R HN 0.455 nan 8.270 nan 0.000 0.457 26 E N 1.192 121.372 120.200 -0.032 0.000 2.158 26 E HA -0.097 4.253 4.350 0.000 0.000 0.191 26 E C 1.695 178.276 176.600 -0.032 0.000 0.982 26 E CA 0.529 56.911 56.400 -0.031 0.000 0.823 26 E CB 0.162 29.840 29.700 -0.037 0.000 0.766 26 E HN 0.308 nan 8.360 nan 0.000 0.468 27 L N -0.803 120.399 121.223 -0.036 0.000 2.395 27 L HA 0.113 4.453 4.340 0.000 0.000 0.218 27 L C 1.688 178.547 176.870 -0.019 0.000 1.130 27 L CA 0.821 55.639 54.840 -0.035 0.000 0.826 27 L CB 0.212 42.245 42.059 -0.044 0.000 0.941 27 L HN 0.502 nan 8.230 nan 0.000 0.451 28 G N -1.043 107.751 108.800 -0.011 0.000 2.316 28 G HA2 -0.200 3.760 3.960 0.000 0.000 0.203 28 G HA3 -0.200 3.760 3.960 0.000 0.000 0.203 28 G C 0.465 175.371 174.900 0.010 0.000 0.999 28 G CA -0.098 45.003 45.100 0.001 0.000 0.649 28 G HN 0.430 nan 8.290 nan 0.000 0.489 29 A N -0.081 122.747 122.820 0.014 0.000 2.292 29 A HA 0.594 4.914 4.320 0.000 0.000 0.265 29 A C 0.171 177.757 177.584 0.003 0.000 1.133 29 A CA 1.006 53.054 52.037 0.019 0.000 0.807 29 A CB 0.358 19.374 19.000 0.026 0.000 1.102 29 A HN 0.488 nan 8.150 nan 0.000 0.502 30 D N -2.169 118.231 120.400 0.000 0.000 2.423 30 D HA 0.718 5.358 4.640 0.000 0.000 0.235 30 D C -0.639 175.655 176.300 -0.009 0.000 1.011 30 D CA 0.459 54.456 54.000 -0.005 0.000 0.963 30 D CB 1.953 42.752 40.800 -0.002 0.000 1.349 30 D HN 0.806 nan 8.370 nan 0.000 0.508 31 A N 1.782 124.596 122.820 -0.010 0.000 2.556 31 A HA 0.890 5.210 4.320 0.000 0.000 0.294 31 A C -1.035 176.546 177.584 -0.005 0.000 1.091 31 A CA -0.743 51.288 52.037 -0.011 0.000 0.704 31 A CB 1.693 20.681 19.000 -0.020 0.000 1.300 31 A HN 0.470 nan 8.150 nan 0.000 0.406 32 R N 0.287 120.787 120.500 -0.001 0.000 2.707 32 R HA 0.684 5.024 4.340 0.000 0.000 0.272 32 R C -1.495 174.812 176.300 0.012 0.000 1.011 32 R CA -0.587 55.516 56.100 0.005 0.000 0.893 32 R CB 2.216 32.520 30.300 0.005 0.000 1.233 32 R HN 0.809 nan 8.270 nan 0.000 0.464 33 M N 1.004 120.615 119.600 0.018 0.000 2.518 33 M HA 0.457 4.937 4.480 0.000 0.000 0.300 33 M C -1.031 175.291 176.300 0.037 0.000 1.175 33 M CA -0.796 54.523 55.300 0.032 0.000 0.890 33 M CB 2.652 35.271 32.600 0.032 0.000 1.710 33 M HN 0.481 nan 8.290 nan 0.000 0.453 34 C N 3.855 123.197 119.300 0.071 0.000 2.335 34 C HA 0.753 5.213 4.460 0.000 0.000 0.318 34 C C -0.378 174.703 174.990 0.152 0.000 1.150 34 C CA -0.616 58.435 59.018 0.054 0.000 1.466 34 C CB -0.313 27.478 27.740 0.086 0.000 2.024 34 C HN 0.715 nan 8.230 nan 0.000 0.429 35 L N 5.002 126.293 121.223 0.112 0.000 2.350 35 L HA 0.617 4.957 4.340 0.000 0.000 0.260 35 L C -2.258 174.744 176.870 0.220 0.000 1.015 35 L CA -2.013 52.963 54.840 0.226 0.000 0.821 35 L CB 2.543 44.735 42.059 0.223 0.000 1.370 35 L HN 0.269 nan 8.230 nan 0.000 0.416 36 P HA 0.057 nan 4.420 nan 0.000 0.268 36 P C -2.176 175.191 177.300 0.113 0.000 1.205 36 P CA -1.105 62.128 63.100 0.221 0.000 0.771 36 P CB 0.120 31.995 31.700 0.291 0.000 0.858 37 P HA -0.266 nan 4.420 nan 0.000 0.221 37 P C 0.577 177.801 177.300 -0.126 0.000 1.151 37 P CA 1.729 64.798 63.100 -0.051 0.000 0.843 37 P CB -0.245 31.416 31.700 -0.065 0.000 0.778 38 D N -0.852 119.385 120.400 -0.273 0.000 2.182 38 D HA -0.186 4.454 4.640 0.000 0.000 0.201 38 D C 1.243 177.232 176.300 -0.519 0.000 0.986 38 D CA 1.238 54.931 54.000 -0.511 0.000 0.847 38 D CB -1.163 39.133 40.800 -0.840 0.000 0.942 38 D HN 0.433 nan 8.370 nan 0.000 0.467 39 Y N 0.261 120.592 120.300 0.051 0.000 2.532 39 Y HA 0.169 4.719 4.550 0.000 0.000 0.283 39 Y C 1.968 177.886 175.900 0.030 0.000 1.181 39 Y CA -0.540 57.593 58.100 0.054 0.000 1.256 39 Y CB -0.301 38.202 38.460 0.071 0.000 1.112 39 Y HN -0.082 nan 8.280 nan 0.000 0.521 40 V N -1.653 118.310 119.914 0.082 0.000 2.295 40 V HA -0.220 3.900 4.120 0.000 0.000 0.246 40 V C 2.046 178.168 176.094 0.048 0.000 1.049 40 V CA 2.308 64.641 62.300 0.054 0.000 1.024 40 V CB -1.223 30.608 31.823 0.012 0.000 0.648 40 V HN 0.373 nan 8.190 nan 0.000 0.447 41 E N 1.148 121.368 120.200 0.033 0.000 2.077 41 E HA -0.245 4.105 4.350 0.000 0.000 0.193 41 E C 2.220 178.852 176.600 0.052 0.000 0.989 41 E CA 1.657 58.075 56.400 0.030 0.000 0.800 41 E CB -0.757 28.952 29.700 0.016 0.000 0.746 41 E HN 0.669 nan 8.360 nan 0.000 0.452 42 R N 0.170 120.722 120.500 0.087 0.000 2.091 42 R HA -0.051 4.289 4.340 0.000 0.000 0.238 42 R C 2.264 178.614 176.300 0.083 0.000 1.136 42 R CA 1.942 58.106 56.100 0.106 0.000 0.959 42 R CB -1.462 28.951 30.300 0.190 0.000 0.856 42 R HN 0.554 nan 8.270 nan 0.000 0.437 43 C N -0.400 118.954 119.300 0.090 0.000 2.457 43 C HA 0.170 4.630 4.460 0.000 0.000 0.278 43 C C 2.741 177.754 174.990 0.038 0.000 1.309 43 C CA 0.560 59.614 59.018 0.060 0.000 1.735 43 C CB -1.142 26.637 27.740 0.066 0.000 1.992 43 C HN 0.655 nan 8.230 nan 0.000 0.493 44 A N 0.431 123.272 122.820 0.035 0.000 1.940 44 A HA -0.261 4.059 4.320 0.000 0.000 0.219 44 A C 2.115 179.710 177.584 0.019 0.000 1.176 44 A CA 2.036 54.086 52.037 0.022 0.000 0.631 44 A CB -0.675 18.336 19.000 0.019 0.000 0.814 44 A HN 0.729 nan 8.150 nan 0.000 0.446 45 E N -0.341 119.874 120.200 0.024 0.000 2.110 45 E HA -0.117 4.233 4.350 0.000 0.000 0.193 45 E C 1.434 178.042 176.600 0.014 0.000 0.988 45 E CA 1.462 57.874 56.400 0.019 0.000 0.804 45 E CB -0.021 29.694 29.700 0.025 0.000 0.745 45 E HN 0.360 nan 8.360 nan 0.000 0.458 46 V N -0.360 119.564 119.914 0.016 0.000 3.406 46 V HA 0.143 4.263 4.120 0.000 0.000 0.263 46 V C 1.431 177.528 176.094 0.004 0.000 1.172 46 V CA 0.802 63.107 62.300 0.008 0.000 1.140 46 V CB 0.205 32.033 31.823 0.008 0.000 0.784 46 V HN 0.542 nan 8.190 nan 0.000 0.467 47 G N 0.559 109.364 108.800 0.007 0.000 2.136 47 G HA2 -0.221 3.739 3.960 0.000 0.000 0.242 47 G HA3 -0.221 3.739 3.960 0.000 0.000 0.242 47 G C 0.145 175.047 174.900 0.003 0.000 0.989 47 G CA 0.201 45.304 45.100 0.004 0.000 0.682 47 G HN 0.420 nan 8.290 nan 0.000 0.522 48 V N 2.960 122.878 119.914 0.006 0.000 2.406 48 V HA 0.450 4.570 4.120 0.000 0.000 0.272 48 V C -1.236 174.864 176.094 0.009 0.000 1.043 48 V CA -1.423 60.880 62.300 0.005 0.000 0.915 48 V CB 1.561 33.386 31.823 0.004 0.000 0.988 48 V HN 0.258 nan 8.190 nan 0.000 0.466 49 P HA 0.170 nan 4.420 nan 0.000 0.271 49 P C -0.750 176.556 177.300 0.009 0.000 1.233 49 P CA -0.044 63.060 63.100 0.006 0.000 0.764 49 P CB 0.859 32.560 31.700 0.002 0.000 0.825 50 M N 4.351 123.958 119.600 0.012 0.000 2.386 50 M HA 0.280 4.760 4.480 0.000 0.000 0.293 50 M C -1.881 174.421 176.300 0.003 0.000 1.120 50 M CA -1.015 54.295 55.300 0.017 0.000 0.909 50 M CB 2.626 35.249 32.600 0.038 0.000 1.661 50 M HN -0.036 nan 8.290 nan 0.000 0.452 51 V N 7.265 127.172 119.914 -0.011 0.000 2.394 51 V HA 0.473 4.594 4.120 0.000 0.000 0.282 51 V C -2.066 173.991 176.094 -0.062 0.000 1.031 51 V CA -1.233 61.042 62.300 -0.040 0.000 0.881 51 V CB 1.365 33.153 31.823 -0.059 0.000 0.982 51 V HN 0.652 nan 8.190 nan 0.000 0.451 52 P HA 0.283 nan 4.420 nan 0.000 0.282 52 P C -0.991 176.208 177.300 -0.169 0.000 1.262 52 P CA -0.043 63.011 63.100 -0.077 0.000 0.773 52 P CB 1.510 33.178 31.700 -0.053 0.000 0.879 53 V N 3.359 123.124 119.914 -0.248 0.000 2.638 53 V HA 0.688 4.808 4.120 0.000 0.000 0.306 53 V C 0.675 176.548 176.094 -0.369 0.000 1.052 53 V CA 0.335 62.344 62.300 -0.485 0.000 0.885 53 V CB 1.082 32.270 31.823 -1.058 0.000 0.999 53 V HN 1.064 nan 8.190 nan 0.000 0.424 54 G N 5.193 113.826 108.800 -0.278 0.000 2.693 54 G HA2 -0.182 3.778 3.960 0.000 0.000 0.226 54 G HA3 -0.182 3.778 3.960 0.000 0.000 0.226 54 G C -0.318 174.582 174.900 0.000 0.000 1.354 54 G CA -0.259 44.801 45.100 -0.066 0.000 0.873 54 G HN 0.792 nan 8.290 nan 0.000 0.562 55 R N 0.005 120.540 120.500 0.058 0.000 2.637 55 R HA 0.591 4.931 4.340 0.000 0.000 0.269 55 R C 0.922 177.243 176.300 0.034 0.000 1.089 55 R CA 0.024 56.146 56.100 0.036 0.000 1.177 55 R CB 0.332 30.662 30.300 0.051 0.000 1.091 55 R HN 1.177 nan 8.270 nan 0.000 0.540 56 A N 0.734 123.546 122.820 -0.014 0.000 2.371 56 A HA 0.223 4.543 4.320 0.000 0.000 0.257 56 A C 1.252 178.816 177.584 -0.032 0.000 1.089 56 A CA -0.605 51.397 52.037 -0.058 0.000 0.794 56 A CB 0.495 19.417 19.000 -0.130 0.000 1.029 56 A HN 0.697 nan 8.150 nan 0.000 0.488 57 V N 0.652 120.552 119.914 -0.024 0.000 2.446 57 V HA 0.092 4.212 4.120 0.000 0.000 0.244 57 V C 1.220 177.272 176.094 -0.071 0.000 1.039 57 V CA 1.080 63.426 62.300 0.078 0.000 1.045 57 V CB -1.029 30.982 31.823 0.314 0.000 0.681 57 V HN 0.788 nan 8.190 nan 0.000 0.459 58 R N 0.792 120.983 120.500 -0.516 0.000 2.484 58 R HA 0.302 4.642 4.340 0.000 0.000 0.293 58 R C 1.567 177.614 176.300 -0.421 0.000 1.023 58 R CA 0.540 56.051 56.100 -0.982 0.000 1.037 58 R CB 0.953 30.272 30.300 -1.635 0.000 0.951 58 R HN 0.513 nan 8.270 nan 0.000 0.418 59 A N 4.293 126.979 122.820 -0.222 0.000 1.884 59 A HA -0.190 4.130 4.320 0.000 0.000 0.219 59 A C 1.844 179.347 177.584 -0.135 0.000 1.197 59 A CA 1.945 53.919 52.037 -0.105 0.000 0.637 59 A CB -1.001 17.986 19.000 -0.022 0.000 0.827 59 A HN 0.898 nan 8.150 nan 0.000 0.450 60 G N -1.678 107.017 108.800 -0.175 0.000 2.882 60 G HA2 0.258 4.218 3.960 0.000 0.000 0.206 60 G HA3 0.258 4.218 3.960 0.000 0.000 0.206 60 G C 1.009 175.805 174.900 -0.172 0.000 1.155 60 G CA 0.960 45.971 45.100 -0.148 0.000 0.800 60 G HN 0.864 nan 8.290 nan 0.000 0.524 61 A N -0.293 122.398 122.820 -0.215 0.000 2.252 61 A HA 0.502 4.822 4.320 0.000 0.000 0.213 61 A C 1.301 178.804 177.584 -0.134 0.000 1.188 61 A CA -0.119 51.798 52.037 -0.200 0.000 0.863 61 A CB 0.351 19.181 19.000 -0.283 0.000 0.893 61 A HN 0.324 nan 8.150 nan 0.000 0.495 62 R N 0.737 121.172 120.500 -0.109 0.000 2.758 62 R HA 0.498 4.838 4.340 0.000 0.000 0.265 62 R C -0.513 175.755 176.300 -0.052 0.000 1.016 62 R CA -0.840 55.219 56.100 -0.069 0.000 1.040 62 R CB 0.514 30.783 30.300 -0.050 0.000 1.152 62 R HN 0.145 nan 8.270 nan 0.000 0.503 63 E N 1.595 121.773 120.200 -0.037 0.000 2.438 63 E HA 0.040 4.390 4.350 0.000 0.000 0.261 63 E C -2.097 174.489 176.600 -0.023 0.000 1.103 63 E CA -1.376 55.007 56.400 -0.027 0.000 0.959 63 E CB -0.263 29.426 29.700 -0.019 0.000 0.958 63 E HN 0.300 nan 8.360 nan 0.000 0.447 64 P HA 0.091 nan 4.420 nan 0.000 0.271 64 P C 0.672 177.968 177.300 -0.006 0.000 1.216 64 P CA 0.835 63.926 63.100 -0.014 0.000 0.771 64 P CB 0.559 32.252 31.700 -0.013 0.000 0.864 65 G N 1.530 110.328 108.800 -0.002 0.000 2.205 65 G HA2 -0.283 3.677 3.960 0.000 0.000 0.261 65 G HA3 -0.283 3.677 3.960 0.000 0.000 0.261 65 G C 0.263 175.168 174.900 0.008 0.000 0.980 65 G CA -0.108 44.995 45.100 0.005 0.000 0.632 65 G HN 0.621 nan 8.290 nan 0.000 0.533 66 E N 0.439 120.641 120.200 0.004 0.000 2.360 66 E HA 0.462 4.812 4.350 0.000 0.000 0.269 66 E C 0.713 177.323 176.600 0.016 0.000 1.022 66 E CA -0.589 55.816 56.400 0.008 0.000 0.887 66 E CB 0.253 29.953 29.700 -0.000 0.000 0.990 66 E HN 0.377 nan 8.360 nan 0.000 0.426 67 L N 6.504 127.743 121.223 0.027 0.000 2.436 67 L HA 0.287 4.627 4.340 0.000 0.000 0.265 67 L C -1.749 175.148 176.870 0.045 0.000 1.168 67 L CA -1.614 53.249 54.840 0.038 0.000 0.815 67 L CB 0.547 42.633 42.059 0.046 0.000 1.109 67 L HN 0.537 nan 8.230 nan 0.000 0.462 68 P HA 0.198 nan 4.420 nan 0.000 0.278 68 P C -2.374 174.978 177.300 0.087 0.000 1.258 68 P CA -1.692 61.450 63.100 0.070 0.000 0.811 68 P CB 0.569 32.318 31.700 0.082 0.000 1.063 69 P HA -0.074 nan 4.420 nan 0.000 0.230 69 P C 1.330 178.698 177.300 0.112 0.000 1.158 69 P CA 1.233 64.408 63.100 0.124 0.000 0.769 69 P CB -0.459 31.339 31.700 0.163 0.000 0.807 70 G N 0.057 108.922 108.800 0.108 0.000 2.662 70 G HA2 0.198 4.158 3.960 0.000 0.000 0.212 70 G HA3 0.198 4.158 3.960 0.000 0.000 0.212 70 G C 0.725 175.688 174.900 0.105 0.000 1.141 70 G CA 0.259 45.422 45.100 0.104 0.000 0.797 70 G HN 0.419 nan 8.290 nan 0.000 0.531 71 A N 0.936 123.814 122.820 0.097 0.000 2.537 71 A HA 0.518 4.838 4.320 0.000 0.000 0.260 71 A C 1.911 179.553 177.584 0.097 0.000 1.082 71 A CA 0.646 52.737 52.037 0.089 0.000 0.765 71 A CB 0.189 19.235 19.000 0.076 0.000 1.019 71 A HN 0.929 nan 8.150 nan 0.000 0.507 72 A N 2.975 125.854 122.820 0.098 0.000 2.054 72 A HA -0.232 4.088 4.320 0.000 0.000 0.223 72 A C 1.780 179.423 177.584 0.098 0.000 1.169 72 A CA 2.399 54.500 52.037 0.106 0.000 0.655 72 A CB -0.447 18.604 19.000 0.086 0.000 0.812 72 A HN 0.890 nan 8.150 nan 0.000 0.462 73 E N -0.860 119.389 120.200 0.081 0.000 2.012 73 E HA -0.150 4.200 4.350 0.000 0.000 0.197 73 E C 2.025 178.675 176.600 0.083 0.000 1.007 73 E CA 1.388 57.831 56.400 0.073 0.000 0.816 73 E CB -0.745 28.991 29.700 0.061 0.000 0.762 73 E HN 0.359 nan 8.360 nan 0.000 0.451 74 V N 0.446 120.412 119.914 0.087 0.000 2.594 74 V HA -0.232 3.888 4.120 0.000 0.000 0.253 74 V C 1.880 178.042 176.094 0.113 0.000 1.069 74 V CA 1.301 63.657 62.300 0.094 0.000 1.082 74 V CB -0.364 31.514 31.823 0.091 0.000 0.680 74 V HN 0.210 nan 8.190 nan 0.000 0.469 75 V N 0.602 120.593 119.914 0.129 0.000 2.295 75 V HA -0.475 3.645 4.120 0.000 0.000 0.261 75 V C 2.467 178.653 176.094 0.154 0.000 1.097 75 V CA 3.159 65.555 62.300 0.160 0.000 1.100 75 V CB -1.805 30.160 31.823 0.237 0.000 0.737 75 V HN 0.712 nan 8.190 nan 0.000 0.458 76 T N -1.404 113.241 114.554 0.151 0.000 2.867 76 T HA -0.181 4.169 4.350 0.000 0.000 0.268 76 T C 1.813 176.594 174.700 0.135 0.000 1.057 76 T CA 1.528 63.717 62.100 0.150 0.000 1.136 76 T CB -0.178 68.772 68.868 0.136 0.000 0.874 76 T HN 0.752 nan 8.240 nan 0.000 0.466 77 E N 0.670 120.944 120.200 0.122 0.000 2.072 77 E HA -0.105 4.245 4.350 0.000 0.000 0.190 77 E C 2.177 178.860 176.600 0.138 0.000 0.982 77 E CA 0.803 57.272 56.400 0.116 0.000 0.803 77 E CB -0.061 29.697 29.700 0.096 0.000 0.755 77 E HN 0.232 nan 8.360 nan 0.000 0.453 78 V N 0.924 120.933 119.914 0.158 0.000 2.219 78 V HA -0.306 3.814 4.120 0.000 0.000 0.248 78 V C 2.535 178.794 176.094 0.276 0.000 1.053 78 V CA 1.800 64.246 62.300 0.242 0.000 1.009 78 V CB -0.635 31.280 31.823 0.154 0.000 0.636 78 V HN 0.219 nan 8.190 nan 0.000 0.445 79 V N 0.306 120.299 119.914 0.132 0.000 2.250 79 V HA -0.375 3.745 4.120 0.000 0.000 0.250 79 V C 2.705 178.872 176.094 0.123 0.000 1.060 79 V CA 2.497 64.870 62.300 0.122 0.000 1.030 79 V CB -1.351 30.538 31.823 0.111 0.000 0.643 79 V HN 0.611 nan 8.190 nan 0.000 0.445 80 A N -0.493 122.337 122.820 0.016 0.000 1.883 80 A HA -0.305 4.015 4.320 0.000 0.000 0.217 80 A C 2.261 179.894 177.584 0.082 0.000 1.186 80 A CA 2.197 54.200 52.037 -0.057 0.000 0.624 80 A CB -0.579 18.504 19.000 0.138 0.000 0.822 80 A HN 0.671 nan 8.150 nan 0.000 0.444 81 E N -1.299 118.968 120.200 0.112 0.000 2.051 81 E HA -0.232 4.118 4.350 0.000 0.000 0.192 81 E C 1.714 178.283 176.600 -0.053 0.000 0.991 81 E CA 1.606 58.021 56.400 0.024 0.000 0.799 81 E CB -0.291 29.397 29.700 -0.020 0.000 0.748 81 E HN 0.748 nan 8.360 nan 0.000 0.449 82 W N -0.441 120.832 121.300 -0.044 0.000 2.381 82 W HA -0.034 4.626 4.660 0.000 0.000 0.301 82 W C 1.952 178.398 176.519 -0.122 0.000 1.205 82 W CA 0.560 57.840 57.345 -0.108 0.000 1.285 82 W CB -0.652 28.692 29.460 -0.194 0.000 1.133 82 W HN 0.096 nan 8.180 nan 0.000 0.521 83 F N 0.301 120.304 119.950 0.087 0.000 2.408 83 F HA -0.179 4.348 4.527 0.000 0.000 0.300 83 F C 2.008 177.845 175.800 0.061 0.000 1.090 83 F CA 1.848 59.873 58.000 0.041 0.000 1.427 83 F CB -0.526 38.421 39.000 -0.089 0.000 1.070 83 F HN -0.092 nan 8.300 nan 0.000 0.549 84 D N -0.477 120.032 120.400 0.182 0.000 2.262 84 D HA -0.049 4.591 4.640 0.000 0.000 0.212 84 D C 1.779 178.098 176.300 0.031 0.000 0.964 84 D CA 1.136 55.203 54.000 0.113 0.000 0.875 84 D CB 0.076 40.929 40.800 0.088 0.000 0.996 84 D HN 0.086 nan 8.370 nan 0.000 0.497 85 K N -0.421 119.953 120.400 -0.044 0.000 2.354 85 K HA 0.150 4.470 4.320 0.000 0.000 0.194 85 K C 1.823 178.375 176.600 -0.079 0.000 1.045 85 K CA 0.028 56.260 56.287 -0.092 0.000 1.026 85 K CB 1.031 33.416 32.500 -0.191 0.000 0.866 85 K HN -0.017 nan 8.250 nan 0.000 0.530 86 V N 2.776 122.659 119.914 -0.050 0.000 2.427 86 V HA -0.145 3.975 4.120 0.000 0.000 0.248 86 V C -0.959 175.143 176.094 0.013 0.000 1.051 86 V CA 1.681 63.975 62.300 -0.009 0.000 1.048 86 V CB -0.949 30.898 31.823 0.040 0.000 0.666 86 V HN 0.210 nan 8.190 nan 0.000 0.456 87 P HA -0.227 nan 4.420 nan 0.000 0.216 87 P C 1.597 178.910 177.300 0.022 0.000 1.153 87 P CA 2.349 65.472 63.100 0.038 0.000 0.858 87 P CB -0.060 31.676 31.700 0.059 0.000 0.789 88 A N 0.157 122.983 122.820 0.011 0.000 1.972 88 A HA -0.029 4.291 4.320 0.000 0.000 0.219 88 A C 2.457 180.042 177.584 0.001 0.000 1.169 88 A CA 2.145 54.184 52.037 0.003 0.000 0.635 88 A CB -1.317 17.679 19.000 -0.006 0.000 0.810 88 A HN 0.296 nan 8.150 nan 0.000 0.446 89 A N -0.792 122.027 122.820 -0.001 0.000 1.911 89 A HA 0.201 4.521 4.320 0.000 0.000 0.212 89 A C 2.060 179.651 177.584 0.011 0.000 1.189 89 A CA 1.030 53.068 52.037 0.001 0.000 0.639 89 A CB -0.390 18.607 19.000 -0.004 0.000 0.839 89 A HN 0.462 nan 8.150 nan 0.000 0.449 90 I N 0.029 120.610 120.570 0.019 0.000 2.676 90 I HA -0.058 4.112 4.170 0.000 0.000 0.259 90 I C 0.066 176.195 176.117 0.020 0.000 1.194 90 I CA 0.315 61.629 61.300 0.023 0.000 1.473 90 I CB -0.124 37.895 38.000 0.031 0.000 1.096 90 I HN 0.331 nan 8.210 nan 0.000 0.443 91 E N 0.720 120.931 120.200 0.018 0.000 2.493 91 E HA 0.134 4.484 4.350 0.000 0.000 0.255 91 E C 0.876 177.483 176.600 0.011 0.000 0.999 91 E CA 0.801 57.211 56.400 0.016 0.000 0.934 91 E CB 0.210 29.920 29.700 0.016 0.000 0.940 91 E HN 0.498 nan 8.360 nan 0.000 0.473 92 G N 2.499 111.305 108.800 0.009 0.000 2.157 92 G HA2 -0.269 3.691 3.960 0.000 0.000 0.239 92 G HA3 -0.269 3.691 3.960 0.000 0.000 0.239 92 G C 0.200 175.101 174.900 0.001 0.000 0.982 92 G CA -0.209 44.894 45.100 0.004 0.000 0.650 92 G HN 0.585 nan 8.290 nan 0.000 0.527 93 C N 0.506 119.808 119.300 0.004 0.000 2.351 93 C HA 0.660 5.120 4.460 0.000 0.000 0.359 93 C C 1.088 176.076 174.990 -0.004 0.000 1.193 93 C CA -0.282 58.736 59.018 0.001 0.000 2.270 93 C CB 1.371 29.115 27.740 0.006 0.000 2.369 93 C HN 0.439 nan 8.230 nan 0.000 0.553 94 D N 0.183 120.575 120.400 -0.013 0.000 2.398 94 D HA 0.356 4.997 4.640 0.000 0.000 0.210 94 D C 0.310 176.598 176.300 -0.019 0.000 1.094 94 D CA 0.557 54.544 54.000 -0.022 0.000 0.839 94 D CB 0.654 41.428 40.800 -0.043 0.000 0.963 94 D HN 0.699 nan 8.370 nan 0.000 0.506 95 A N 0.015 122.828 122.820 -0.011 0.000 2.544 95 A HA 0.569 4.889 4.320 0.000 0.000 0.291 95 A C -1.921 175.655 177.584 -0.012 0.000 1.055 95 A CA -0.608 51.422 52.037 -0.012 0.000 0.651 95 A CB 1.648 20.637 19.000 -0.018 0.000 1.296 95 A HN -0.020 nan 8.150 nan 0.000 0.431 96 V N 0.074 119.969 119.914 -0.032 0.000 2.932 96 V HA 0.743 4.863 4.120 0.000 0.000 0.307 96 V C -1.663 174.329 176.094 -0.169 0.000 1.147 96 V CA -0.422 61.853 62.300 -0.042 0.000 0.951 96 V CB 1.998 33.847 31.823 0.042 0.000 1.031 96 V HN 1.292 nan 8.190 nan 0.000 0.426 97 V N 5.332 125.156 119.914 -0.150 0.000 2.588 97 V HA 0.780 4.900 4.120 0.000 0.000 0.304 97 V C 0.068 176.052 176.094 -0.184 0.000 1.042 97 V CA -0.164 62.004 62.300 -0.221 0.000 0.877 97 V CB 2.117 33.911 31.823 -0.048 0.000 0.996 97 V HN 1.058 nan 8.190 nan 0.000 0.425 98 T N 2.238 116.605 114.554 -0.312 0.000 2.887 98 T HA 0.789 5.139 4.350 0.000 0.000 0.292 98 T C -0.607 173.837 174.700 -0.427 0.000 1.087 98 T CA -0.544 61.428 62.100 -0.214 0.000 1.009 98 T CB 2.244 71.082 68.868 -0.049 0.000 1.203 98 T HN 0.802 nan 8.240 nan 0.000 0.518 99 T N -0.954 113.363 114.554 -0.395 0.000 2.749 99 T HA 0.625 4.975 4.350 0.000 0.000 0.310 99 T C -0.272 174.279 174.700 -0.248 0.000 1.496 99 T CA 0.956 62.637 62.100 -0.698 0.000 1.006 99 T CB 0.913 69.452 68.868 -0.549 0.000 1.457 99 T HN 1.554 nan 8.240 nan 0.000 0.497 100 G N 1.240 109.932 108.800 -0.181 0.000 2.568 100 G HA2 -0.000 3.960 3.960 0.000 0.000 0.222 100 G HA3 -0.000 3.960 3.960 0.000 0.000 0.222 100 G C -0.570 174.342 174.900 0.019 0.000 1.321 100 G CA -0.335 44.736 45.100 -0.048 0.000 0.893 100 G HN 1.479 nan 8.290 nan 0.000 0.569 101 L N 0.668 121.867 121.223 -0.039 0.000 2.810 101 L HA 0.106 4.446 4.340 0.000 0.000 0.279 101 L C 2.026 178.801 176.870 -0.159 0.000 1.144 101 L CA 1.235 56.031 54.840 -0.074 0.000 0.998 101 L CB 0.178 42.168 42.059 -0.116 0.000 1.342 101 L HN 1.019 nan 8.230 nan 0.000 0.473 102 L N 8.581 129.768 121.223 -0.059 0.000 2.021 102 L HA -0.143 4.197 4.340 0.000 0.000 0.215 102 L C -0.638 176.011 176.870 -0.368 0.000 1.074 102 L CA 2.280 57.064 54.840 -0.094 0.000 0.760 102 L CB -1.322 40.839 42.059 0.169 0.000 0.889 102 L HN 0.647 nan 8.230 nan 0.000 0.433 103 P HA -0.139 nan 4.420 nan 0.000 0.220 103 P C 1.220 178.113 177.300 -0.678 0.000 1.148 103 P CA 1.968 64.429 63.100 -1.065 0.000 0.803 103 P CB -0.131 30.993 31.700 -0.961 0.000 0.782 104 A N 0.247 122.653 122.820 -0.690 0.000 1.975 104 A HA 0.231 4.551 4.320 0.000 0.000 0.215 104 A C 2.430 179.573 177.584 -0.735 0.000 1.170 104 A CA 1.225 52.625 52.037 -1.061 0.000 0.656 104 A CB -1.234 16.698 19.000 -1.780 0.000 0.821 104 A HN 0.186 nan 8.150 nan 0.000 0.449 105 A N -0.367 122.166 122.820 -0.478 0.000 1.969 105 A HA 0.038 4.358 4.320 0.000 0.000 0.218 105 A C 2.120 179.555 177.584 -0.250 0.000 1.169 105 A CA 1.737 53.628 52.037 -0.244 0.000 0.635 105 A CB -0.666 18.243 19.000 -0.151 0.000 0.810 105 A HN 0.340 nan 8.150 nan 0.000 0.445 106 V N -0.389 119.361 119.914 -0.273 0.000 2.488 106 V HA -0.147 3.974 4.120 0.000 0.000 0.246 106 V C 2.997 178.994 176.094 -0.161 0.000 1.046 106 V CA 1.576 63.789 62.300 -0.144 0.000 1.053 106 V CB -1.043 30.803 31.823 0.038 0.000 0.679 106 V HN 0.587 nan 8.190 nan 0.000 0.458 107 A N -0.050 122.562 122.820 -0.347 0.000 1.902 107 A HA -0.153 4.168 4.320 0.000 0.000 0.217 107 A C 2.391 179.582 177.584 -0.655 0.000 1.181 107 A CA 2.103 53.639 52.037 -0.836 0.000 0.623 107 A CB -0.605 17.818 19.000 -0.961 0.000 0.818 107 A HN 0.330 nan 8.150 nan 0.000 0.443 108 V N -0.091 119.609 119.914 -0.356 0.000 2.307 108 V HA -0.223 3.897 4.120 0.000 0.000 0.245 108 V C 2.622 178.603 176.094 -0.189 0.000 1.045 108 V CA 2.167 64.364 62.300 -0.171 0.000 1.024 108 V CB -0.771 31.046 31.823 -0.011 0.000 0.651 108 V HN 0.680 nan 8.190 nan 0.000 0.449 109 R N -0.023 120.239 120.500 -0.397 0.000 2.159 109 R HA -0.165 4.175 4.340 0.000 0.000 0.237 109 R C 2.365 178.463 176.300 -0.336 0.000 1.131 109 R CA 1.826 57.463 56.100 -0.771 0.000 0.982 109 R CB -0.208 29.117 30.300 -1.624 0.000 0.868 109 R HN 0.519 nan 8.270 nan 0.000 0.453 110 S N 0.540 116.186 115.700 -0.089 0.000 2.355 110 S HA -0.096 4.374 4.470 0.000 0.000 0.222 110 S C 1.832 176.495 174.600 0.105 0.000 1.031 110 S CA 1.521 59.811 58.200 0.151 0.000 0.993 110 S CB -0.081 63.332 63.200 0.355 0.000 0.859 110 S HN 0.344 nan 8.310 nan 0.000 0.453 111 M N 1.114 120.741 119.600 0.045 0.000 2.279 111 M HA -0.034 4.447 4.480 0.000 0.000 0.264 111 M C 2.300 178.623 176.300 0.038 0.000 1.062 111 M CA 1.134 56.472 55.300 0.064 0.000 1.099 111 M CB -0.494 32.122 32.600 0.027 0.000 1.394 111 M HN 0.371 nan 8.290 nan 0.000 0.426 112 A N 0.241 123.062 122.820 0.002 0.000 1.930 112 A HA -0.151 4.169 4.320 0.000 0.000 0.215 112 A C 1.983 179.575 177.584 0.014 0.000 1.176 112 A CA 1.570 53.614 52.037 0.012 0.000 0.632 112 A CB -0.563 18.449 19.000 0.019 0.000 0.819 112 A HN 0.524 nan 8.150 nan 0.000 0.445 113 E N 0.047 120.251 120.200 0.008 0.000 2.077 113 E HA -0.272 4.078 4.350 0.000 0.000 0.193 113 E C 1.947 178.577 176.600 0.051 0.000 0.989 113 E CA 1.706 58.128 56.400 0.037 0.000 0.800 113 E CB -0.092 29.658 29.700 0.085 0.000 0.746 113 E HN 0.459 nan 8.360 nan 0.000 0.452 114 K N 0.273 120.710 120.400 0.063 0.000 2.148 114 K HA -0.060 4.260 4.320 0.000 0.000 0.204 114 K C 1.804 178.431 176.600 0.045 0.000 1.050 114 K CA 1.089 57.412 56.287 0.061 0.000 0.942 114 K CB -0.051 32.496 32.500 0.079 0.000 0.724 114 K HN 0.220 nan 8.250 nan 0.000 0.446 115 L N -1.074 120.173 121.223 0.040 0.000 2.446 115 L HA 0.210 4.550 4.340 0.000 0.000 0.219 115 L C 0.973 177.857 176.870 0.023 0.000 1.116 115 L CA 0.390 55.248 54.840 0.030 0.000 0.844 115 L CB -0.116 41.960 42.059 0.028 0.000 0.970 115 L HN 0.515 nan 8.230 nan 0.000 0.457 116 G N 1.951 110.765 108.800 0.024 0.000 2.182 116 G HA2 -0.258 3.702 3.960 0.000 0.000 0.248 116 G HA3 -0.258 3.702 3.960 0.000 0.000 0.248 116 G C 0.094 175.002 174.900 0.014 0.000 1.042 116 G CA 0.391 45.503 45.100 0.019 0.000 0.775 116 G HN 0.450 nan 8.290 nan 0.000 0.501 117 I N -2.275 118.305 120.570 0.016 0.000 2.474 117 I HA 0.720 4.890 4.170 0.000 0.000 0.294 117 I C -1.905 174.225 176.117 0.022 0.000 1.005 117 I CA -3.151 58.157 61.300 0.012 0.000 1.113 117 I CB 2.132 40.139 38.000 0.011 0.000 1.289 117 I HN -0.077 nan 8.210 nan 0.000 0.436 118 P HA -0.016 nan 4.420 nan 0.000 0.266 118 P C -1.588 175.733 177.300 0.036 0.000 1.193 118 P CA 0.566 63.677 63.100 0.018 0.000 0.770 118 P CB 0.463 32.163 31.700 0.000 0.000 0.836 119 Y N 2.282 122.498 120.300 -0.139 0.000 2.462 119 Y HA 0.598 5.148 4.550 0.000 0.000 0.346 119 Y C -0.710 175.020 175.900 -0.284 0.000 0.976 119 Y CA -1.023 56.965 58.100 -0.188 0.000 1.044 119 Y CB 1.846 40.192 38.460 -0.189 0.000 1.230 119 Y HN 0.222 nan 8.280 nan 0.000 0.455 120 R N 4.659 124.565 120.500 -0.990 0.000 2.604 120 R HA 0.261 4.601 4.340 0.000 0.000 0.281 120 R C -2.259 173.398 176.300 -1.072 0.000 1.020 120 R CA -0.977 54.487 56.100 -1.061 0.000 0.899 120 R CB 1.813 31.241 30.300 -1.454 0.000 1.205 120 R HN 0.850 nan 8.270 nan 0.000 0.450 121 Y N 0.781 120.554 120.300 -0.879 0.000 2.409 121 Y HA 0.503 5.053 4.550 0.000 0.000 0.339 121 Y C -0.571 175.093 175.900 -0.392 0.000 1.033 121 Y CA -0.146 57.589 58.100 -0.608 0.000 1.094 121 Y CB 1.918 40.119 38.460 -0.431 0.000 1.210 121 Y HN 0.521 nan 8.280 nan 0.000 0.456 122 T N 5.404 119.456 114.554 -0.837 0.000 2.912 122 T HA 0.637 4.987 4.350 0.000 0.000 0.288 122 T C -0.809 173.461 174.700 -0.717 0.000 1.030 122 T CA -0.729 61.045 62.100 -0.543 0.000 1.020 122 T CB 1.337 69.942 68.868 -0.438 0.000 1.056 122 T HN 0.614 nan 8.240 nan 0.000 0.480 123 V N 0.413 120.082 119.914 -0.408 0.000 2.960 123 V HA 0.619 4.739 4.120 0.000 0.000 0.315 123 V C 0.159 176.048 176.094 -0.342 0.000 1.087 123 V CA -1.006 61.087 62.300 -0.344 0.000 0.982 123 V CB 1.476 33.227 31.823 -0.120 0.000 1.039 123 V HN 0.863 nan 8.190 nan 0.000 0.437 124 L N 1.014 122.033 121.223 -0.342 0.000 2.590 124 L HA 0.384 4.724 4.340 0.000 0.000 0.227 124 L C 0.646 177.409 176.870 -0.178 0.000 1.099 124 L CA 0.427 55.089 54.840 -0.297 0.000 0.872 124 L CB 0.527 42.405 42.059 -0.302 0.000 1.088 124 L HN 0.755 nan 8.230 nan 0.000 0.479 125 S N -0.053 115.541 115.700 -0.177 0.000 2.557 125 S HA 0.323 4.793 4.470 0.000 0.000 0.291 125 S C -1.823 172.665 174.600 -0.187 0.000 1.116 125 S CA -0.897 57.191 58.200 -0.186 0.000 0.992 125 S CB 2.187 65.296 63.200 -0.151 0.000 1.028 125 S HN -0.144 nan 8.310 nan 0.000 0.484 126 P HA -0.184 nan 4.420 nan 0.000 0.217 126 P C 0.784 178.012 177.300 -0.119 0.000 1.148 126 P CA 1.310 64.322 63.100 -0.147 0.000 0.828 126 P CB -0.147 31.488 31.700 -0.109 0.000 0.783 127 D N -1.431 118.805 120.400 -0.275 0.000 2.390 127 D HA -0.169 4.472 4.640 0.000 0.000 0.235 127 D C 0.761 177.016 176.300 -0.075 0.000 1.040 127 D CA 0.607 54.517 54.000 -0.150 0.000 0.923 127 D CB -0.729 39.948 40.800 -0.205 0.000 0.886 127 D HN 0.301 nan 8.370 nan 0.000 0.532 128 H N -0.659 118.390 119.070 -0.034 0.000 2.827 128 H HA 0.365 4.921 4.556 0.000 0.000 0.269 128 H C 0.462 175.896 175.328 0.177 0.000 1.031 128 H CA -0.328 55.771 56.048 0.085 0.000 1.202 128 H CB 0.590 30.393 29.762 0.068 0.000 1.511 128 H HN 0.013 nan 8.280 nan 0.000 0.517 129 L N 1.789 123.142 121.223 0.216 0.000 2.456 129 L HA 0.072 4.412 4.340 0.000 0.000 0.272 129 L C -1.249 175.758 176.870 0.229 0.000 1.189 129 L CA -1.269 53.701 54.840 0.217 0.000 0.846 129 L CB 0.853 42.993 42.059 0.135 0.000 1.111 129 L HN 0.040 nan 8.230 nan 0.000 0.475 130 P HA -0.101 nan 4.420 nan 0.000 0.239 130 P C 0.958 178.363 177.300 0.175 0.000 1.184 130 P CA 0.655 63.915 63.100 0.268 0.000 0.760 130 P CB 0.203 32.059 31.700 0.260 0.000 0.884 131 S N -2.014 113.767 115.700 0.135 0.000 2.556 131 S HA 0.138 4.608 4.470 0.000 0.000 0.216 131 S C 1.066 175.711 174.600 0.074 0.000 0.970 131 S CA 0.010 58.266 58.200 0.094 0.000 0.912 131 S CB -0.463 62.787 63.200 0.084 0.000 0.790 131 S HN 0.111 nan 8.310 nan 0.000 0.504 132 E N 0.826 121.074 120.200 0.080 0.000 2.734 132 E HA 0.215 4.565 4.350 0.000 0.000 0.211 132 E C -0.652 175.978 176.600 0.050 0.000 0.991 132 E CA -0.178 56.255 56.400 0.055 0.000 1.065 132 E CB 0.454 30.180 29.700 0.044 0.000 1.047 132 E HN 0.437 nan 8.360 nan 0.000 0.470 133 Q N 0.759 120.597 119.800 0.063 0.000 2.353 133 Q HA 0.242 4.582 4.340 0.000 0.000 0.268 133 Q C -0.258 175.744 176.000 0.004 0.000 1.045 133 Q CA -0.526 55.304 55.803 0.045 0.000 0.811 133 Q CB 2.049 30.852 28.738 0.110 0.000 1.305 133 Q HN 0.128 nan 8.270 nan 0.000 0.447 134 S N 1.096 116.773 115.700 -0.038 0.000 2.533 134 S HA -0.002 4.468 4.470 0.000 0.000 0.282 134 S C 0.699 175.256 174.600 -0.073 0.000 1.304 134 S CA -0.380 57.790 58.200 -0.049 0.000 1.063 134 S CB 0.333 63.494 63.200 -0.064 0.000 0.881 134 S HN 0.601 nan 8.310 nan 0.000 0.493 135 Q N 2.077 121.849 119.800 -0.047 0.000 2.294 135 Q HA 0.270 4.610 4.340 0.000 0.000 0.207 135 Q C 0.840 176.791 176.000 -0.082 0.000 0.887 135 Q CA 0.364 56.136 55.803 -0.051 0.000 0.987 135 Q CB -0.512 28.212 28.738 -0.023 0.000 1.101 135 Q HN 0.824 nan 8.270 nan 0.000 0.447 136 A N 1.485 124.233 122.820 -0.121 0.000 2.016 136 A HA -0.056 4.264 4.320 0.000 0.000 0.202 136 A C 1.885 179.335 177.584 -0.225 0.000 1.632 136 A CA 0.447 52.403 52.037 -0.135 0.000 0.891 136 A CB -0.014 18.920 19.000 -0.110 0.000 1.103 136 A HN 0.502 nan 8.150 nan 0.000 0.547 137 E N 0.676 120.694 120.200 -0.304 0.000 2.204 137 E HA -0.178 4.172 4.350 0.000 0.000 0.194 137 E C 1.858 177.928 176.600 -0.883 0.000 0.989 137 E CA 0.940 57.009 56.400 -0.551 0.000 0.824 137 E CB -0.374 29.008 29.700 -0.530 0.000 0.756 137 E HN 0.514 nan 8.360 nan 0.000 0.477 138 R N 1.059 121.221 120.500 -0.564 0.000 2.127 138 R HA -0.132 4.208 4.340 0.000 0.000 0.238 138 R C 1.478 177.588 176.300 -0.317 0.000 1.134 138 R CA 1.883 57.718 56.100 -0.440 0.000 0.975 138 R CB -0.202 30.032 30.300 -0.109 0.000 0.865 138 R HN 0.281 nan 8.270 nan 0.000 0.447 139 D N 0.279 120.538 120.400 -0.236 0.000 2.183 139 D HA -0.131 4.509 4.640 0.000 0.000 0.203 139 D C 1.758 177.968 176.300 -0.149 0.000 0.969 139 D CA 0.801 54.728 54.000 -0.122 0.000 0.842 139 D CB -0.075 40.670 40.800 -0.091 0.000 0.957 139 D HN 0.117 nan 8.370 nan 0.000 0.484 140 M N -0.526 118.912 119.600 -0.270 0.000 2.132 140 M HA -0.171 4.309 4.480 0.000 0.000 0.263 140 M C 1.559 177.775 176.300 -0.140 0.000 1.065 140 M CA 1.460 56.627 55.300 -0.221 0.000 1.122 140 M CB -0.097 32.327 32.600 -0.294 0.000 1.365 140 M HN 0.113 nan 8.290 nan 0.000 0.411 141 Y N 0.414 120.556 120.300 -0.262 0.000 2.097 141 Y HA -0.334 4.216 4.550 0.000 0.000 0.282 141 Y C 2.499 178.300 175.900 -0.165 0.000 1.152 141 Y CA 1.047 58.945 58.100 -0.336 0.000 1.136 141 Y CB -0.688 37.225 38.460 -0.911 0.000 0.975 141 Y HN 0.384 nan 8.280 nan 0.000 0.498 142 N N 0.043 118.786 118.700 0.073 0.000 2.043 142 N HA -0.247 4.493 4.740 0.000 0.000 0.193 142 N C 2.284 177.807 175.510 0.022 0.000 1.037 142 N CA 1.837 54.966 53.050 0.133 0.000 0.851 142 N CB -0.793 37.829 38.487 0.225 0.000 1.027 142 N HN 0.529 nan 8.380 nan 0.000 0.422 143 Q N 1.029 120.824 119.800 -0.010 0.000 2.030 143 Q HA -0.066 4.274 4.340 0.000 0.000 0.204 143 Q C 2.385 178.338 176.000 -0.078 0.000 0.986 143 Q CA 2.043 57.815 55.803 -0.052 0.000 0.843 143 Q CB -1.726 26.982 28.738 -0.050 0.000 0.904 143 Q HN 0.520 nan 8.270 nan 0.000 0.420 144 G N 0.513 109.278 108.800 -0.059 0.000 2.514 144 G HA2 -0.078 3.882 3.960 0.000 0.000 0.217 144 G HA3 -0.078 3.882 3.960 0.000 0.000 0.217 144 G C 1.940 176.737 174.900 -0.172 0.000 1.198 144 G CA 2.498 47.555 45.100 -0.072 0.000 0.780 144 G HN 1.130 nan 8.290 nan 0.000 0.565 145 A N 0.984 123.686 122.820 -0.197 0.000 1.851 145 A HA -0.108 4.212 4.320 0.000 0.000 0.216 145 A C 2.096 179.260 177.584 -0.700 0.000 1.195 145 A CA 2.098 53.815 52.037 -0.533 0.000 0.622 145 A CB -0.771 18.123 19.000 -0.177 0.000 0.831 145 A HN 0.333 nan 8.150 nan 0.000 0.444 146 D N -0.632 119.576 120.400 -0.321 0.000 2.203 146 D HA -0.212 4.428 4.640 0.000 0.000 0.199 146 D C 2.322 178.487 176.300 -0.225 0.000 0.997 146 D CA 2.117 55.981 54.000 -0.228 0.000 0.863 146 D CB -0.111 40.598 40.800 -0.151 0.000 0.928 146 D HN 0.552 nan 8.370 nan 0.000 0.458 147 R N 0.353 120.718 120.500 -0.226 0.000 2.112 147 R HA 0.034 4.374 4.340 0.000 0.000 0.216 147 R C 2.090 178.288 176.300 -0.169 0.000 1.080 147 R CA 0.591 56.597 56.100 -0.157 0.000 0.996 147 R CB -1.155 29.077 30.300 -0.113 0.000 0.902 147 R HN 0.130 nan 8.270 nan 0.000 0.449 148 L N 0.322 121.374 121.223 -0.285 0.000 1.988 148 L HA 0.109 4.449 4.340 0.000 0.000 0.207 148 L C 2.065 178.875 176.870 -0.101 0.000 1.071 148 L CA 2.430 57.144 54.840 -0.210 0.000 0.744 148 L CB -0.416 41.497 42.059 -0.243 0.000 0.893 148 L HN 0.511 nan 8.230 nan 0.000 0.433 149 F N -2.942 117.035 119.950 0.046 0.000 2.740 149 F HA 0.511 5.038 4.527 0.000 0.000 0.304 149 F C 2.026 177.856 175.800 0.051 0.000 1.098 149 F CA -0.051 57.983 58.000 0.056 0.000 1.258 149 F CB -1.659 37.383 39.000 0.069 0.000 1.061 149 F HN 0.016 nan 8.300 nan 0.000 0.598 150 G N 1.603 110.411 108.800 0.013 0.000 2.830 150 G HA2 -0.506 3.454 3.960 0.000 0.000 0.230 150 G HA3 -0.506 3.454 3.960 0.000 0.000 0.230 150 G C 1.409 176.363 174.900 0.089 0.000 1.172 150 G CA 2.199 47.336 45.100 0.060 0.000 0.764 150 G HN 0.424 nan 8.290 nan 0.000 0.640 151 D N 0.782 121.211 120.400 0.048 0.000 2.104 151 D HA 0.005 4.645 4.640 0.000 0.000 0.194 151 D C 2.822 179.165 176.300 0.072 0.000 0.994 151 D CA 1.871 55.894 54.000 0.039 0.000 0.830 151 D CB -0.742 40.070 40.800 0.020 0.000 0.959 151 D HN 0.340 nan 8.370 nan 0.000 0.452 152 A N 0.112 123.007 122.820 0.125 0.000 1.917 152 A HA -0.165 4.155 4.320 0.000 0.000 0.219 152 A C 2.628 180.318 177.584 0.176 0.000 1.182 152 A CA 1.968 54.104 52.037 0.166 0.000 0.633 152 A CB -0.979 18.145 19.000 0.206 0.000 0.819 152 A HN 0.211 nan 8.150 nan 0.000 0.448 153 V N 1.330 121.362 119.914 0.196 0.000 2.214 153 V HA -0.354 3.766 4.120 0.000 0.000 0.247 153 V C 2.178 178.294 176.094 0.036 0.000 1.051 153 V CA 2.305 64.716 62.300 0.186 0.000 1.003 153 V CB -1.085 30.907 31.823 0.282 0.000 0.635 153 V HN 0.648 nan 8.190 nan 0.000 0.447 154 N N 0.123 118.847 118.700 0.039 0.000 2.334 154 N HA -0.163 4.577 4.740 0.000 0.000 0.187 154 N C 1.922 177.397 175.510 -0.058 0.000 1.016 154 N CA 1.583 54.623 53.050 -0.017 0.000 0.879 154 N CB -0.166 38.309 38.487 -0.020 0.000 0.965 154 N HN 0.476 nan 8.380 nan 0.000 0.438 155 S N 0.707 116.374 115.700 -0.055 0.000 2.338 155 S HA -0.100 4.370 4.470 0.000 0.000 0.218 155 S C 1.607 176.070 174.600 -0.228 0.000 1.032 155 S CA 0.995 59.126 58.200 -0.115 0.000 0.999 155 S CB -0.388 62.758 63.200 -0.090 0.000 0.905 155 S HN 0.456 nan 8.310 nan 0.000 0.439 156 H N 1.215 120.054 119.070 -0.385 0.000 2.389 156 H HA 0.135 4.691 4.556 0.000 0.000 0.299 156 H C 2.361 177.372 175.328 -0.528 0.000 1.081 156 H CA 1.118 56.800 56.048 -0.610 0.000 1.345 156 H CB -0.018 28.940 29.762 -1.341 0.000 1.393 156 H HN 0.170 nan 8.280 nan 0.000 0.520 157 R N 0.230 120.539 120.500 -0.318 0.000 2.103 157 R HA -0.160 4.180 4.340 0.000 0.000 0.242 157 R C 2.458 178.726 176.300 -0.054 0.000 1.142 157 R CA 1.165 57.215 56.100 -0.083 0.000 0.960 157 R CB -0.465 29.831 30.300 -0.006 0.000 0.858 157 R HN 0.354 nan 8.270 nan 0.000 0.439 158 A N 1.306 124.074 122.820 -0.086 0.000 1.858 158 A HA -0.176 4.144 4.320 0.000 0.000 0.216 158 A C 2.532 180.077 177.584 -0.065 0.000 1.190 158 A CA 2.166 54.164 52.037 -0.066 0.000 0.617 158 A CB -1.059 17.895 19.000 -0.077 0.000 0.827 158 A HN 0.510 nan 8.150 nan 0.000 0.443 159 S N -0.036 115.601 115.700 -0.105 0.000 2.488 159 S HA -0.023 4.447 4.470 0.000 0.000 0.246 159 S C 1.537 176.121 174.600 -0.026 0.000 0.992 159 S CA 1.512 59.662 58.200 -0.085 0.000 0.963 159 S CB -0.861 62.254 63.200 -0.142 0.000 0.754 159 S HN 1.067 nan 8.310 nan 0.000 0.519 160 I N -4.969 115.601 120.570 0.001 0.000 3.936 160 I HA 0.581 4.751 4.170 0.000 0.000 0.330 160 I C 0.840 176.978 176.117 0.036 0.000 1.509 160 I CA 0.041 61.365 61.300 0.040 0.000 1.126 160 I CB 0.066 38.124 38.000 0.096 0.000 1.115 160 I HN 0.172 nan 8.210 nan 0.000 0.424 161 G N 2.331 111.141 108.800 0.015 0.000 2.248 161 G HA2 -0.180 3.780 3.960 0.000 0.000 0.252 161 G HA3 -0.180 3.780 3.960 0.000 0.000 0.252 161 G C -0.553 174.359 174.900 0.021 0.000 1.085 161 G CA -0.068 45.041 45.100 0.015 0.000 0.845 161 G HN 0.406 nan 8.290 nan 0.000 0.494 162 L N 0.853 122.088 121.223 0.019 0.000 2.362 162 L HA 0.609 4.950 4.340 0.000 0.000 0.271 162 L C -1.794 175.079 176.870 0.004 0.000 1.002 162 L CA -2.418 52.437 54.840 0.025 0.000 0.818 162 L CB 2.660 44.752 42.059 0.056 0.000 1.298 162 L HN 0.027 nan 8.230 nan 0.000 0.420 163 P HA 0.274 nan 4.420 nan 0.000 0.279 163 P C -2.688 174.591 177.300 -0.035 0.000 1.239 163 P CA -1.414 61.676 63.100 -0.016 0.000 0.789 163 P CB 0.413 32.107 31.700 -0.011 0.000 0.933 164 P HA 0.063 nan 4.420 nan 0.000 0.269 164 P C -0.429 176.811 177.300 -0.100 0.000 1.217 164 P CA 0.106 63.168 63.100 -0.063 0.000 0.783 164 P CB 0.335 32.003 31.700 -0.053 0.000 0.898 165 V N -3.793 116.035 119.914 -0.145 0.000 3.040 165 V HA 0.975 5.095 4.120 0.000 0.000 0.312 165 V C -0.451 175.543 176.094 -0.167 0.000 1.115 165 V CA -0.933 61.242 62.300 -0.209 0.000 0.998 165 V CB 1.213 32.748 31.823 -0.479 0.000 1.042 165 V HN 0.582 nan 8.190 nan 0.000 0.433 166 E N -0.096 120.014 120.200 -0.151 0.000 2.404 166 E HA 0.650 5.000 4.350 0.000 0.000 0.264 166 E C 0.055 176.584 176.600 -0.118 0.000 0.946 166 E CA -0.536 55.731 56.400 -0.222 0.000 0.806 166 E CB 0.542 30.001 29.700 -0.400 0.000 1.334 166 E HN 1.651 nan 8.360 nan 0.000 0.429 167 H N -0.664 118.412 119.070 0.010 0.000 2.748 167 H HA -0.133 4.423 4.556 0.000 0.000 0.322 167 H C 0.958 176.356 175.328 0.116 0.000 1.208 167 H CA 0.638 56.723 56.048 0.062 0.000 1.151 167 H CB -1.597 28.202 29.762 0.062 0.000 1.505 167 H HN 0.431 nan 8.280 nan 0.000 0.429 168 L N -0.604 120.731 121.223 0.188 0.000 2.450 168 L HA -0.183 4.157 4.340 0.000 0.000 0.225 168 L C 2.401 179.459 176.870 0.314 0.000 1.145 168 L CA 1.874 56.879 54.840 0.276 0.000 0.801 168 L CB -0.845 41.432 42.059 0.363 0.000 0.924 168 L HN 0.531 nan 8.230 nan 0.000 0.447 169 Y N 0.006 120.392 120.300 0.144 0.000 2.286 169 Y HA -0.128 4.422 4.550 0.000 0.000 0.293 169 Y C 2.132 178.032 175.900 -0.001 0.000 1.124 169 Y CA 1.371 59.483 58.100 0.020 0.000 1.178 169 Y CB 0.072 38.518 38.460 -0.023 0.000 1.010 169 Y HN 0.255 nan 8.280 nan 0.000 0.536 170 D N -1.125 119.320 120.400 0.075 0.000 2.289 170 D HA -0.148 4.492 4.640 0.000 0.000 0.207 170 D C 1.415 177.758 176.300 0.071 0.000 0.966 170 D CA 0.752 54.755 54.000 0.004 0.000 0.868 170 D CB -0.225 40.638 40.800 0.105 0.000 0.943 170 D HN 0.409 nan 8.370 nan 0.000 0.514 171 Y N 1.908 122.197 120.300 -0.019 0.000 2.176 171 Y HA 0.044 4.595 4.550 0.000 0.000 0.291 171 Y C 2.438 178.274 175.900 -0.107 0.000 1.122 171 Y CA 1.645 59.719 58.100 -0.044 0.000 1.128 171 Y CB -0.535 37.917 38.460 -0.013 0.000 1.005 171 Y HN -0.076 nan 8.280 nan 0.000 0.509 172 G N -1.197 107.581 108.800 -0.037 0.000 2.446 172 G HA2 -0.296 3.664 3.960 0.000 0.000 0.217 172 G HA3 -0.296 3.664 3.960 0.000 0.000 0.217 172 G C 1.421 176.095 174.900 -0.377 0.000 1.168 172 G CA 1.165 46.129 45.100 -0.226 0.000 0.771 172 G HN 0.561 nan 8.290 nan 0.000 0.551 173 Y N 1.296 121.229 120.300 -0.612 0.000 2.490 173 Y HA 0.152 4.702 4.550 0.000 0.000 0.285 173 Y C 1.717 177.512 175.900 -0.175 0.000 1.117 173 Y CA 0.596 58.379 58.100 -0.528 0.000 1.262 173 Y CB 0.116 38.240 38.460 -0.561 0.000 1.043 173 Y HN 0.367 nan 8.280 nan 0.000 0.553 174 T N -1.563 112.998 114.554 0.012 0.000 0.541 174 T HA -0.236 4.114 4.350 0.000 0.000 0.774 174 T C 0.218 174.947 174.700 0.048 0.000 0.992 174 T CA 0.185 62.305 62.100 0.033 0.000 4.077 174 T CB -0.659 68.241 68.868 0.054 0.000 2.303 174 T HN 0.617 nan 8.240 nan 0.000 0.398 175 D N 0.744 121.175 120.400 0.052 0.000 2.392 175 D HA -0.021 4.619 4.640 0.000 0.000 0.228 175 D C 0.658 177.002 176.300 0.073 0.000 1.003 175 D CA 0.574 54.609 54.000 0.059 0.000 0.917 175 D CB 0.020 40.852 40.800 0.053 0.000 0.890 175 D HN 0.655 nan 8.370 nan 0.000 0.532 176 Q N 0.332 120.179 119.800 0.078 0.000 4.079 176 Q HA 0.224 4.564 4.340 0.000 0.000 0.178 176 Q C -2.801 173.266 176.000 0.112 0.000 0.810 176 Q CA -1.071 54.795 55.803 0.105 0.000 0.819 176 Q CB 1.705 30.511 28.738 0.113 0.000 1.558 176 Q HN 0.157 nan 8.270 nan 0.000 0.423 177 P HA 0.042 nan 4.420 nan 0.000 0.269 177 P C -0.312 177.125 177.300 0.228 0.000 1.217 177 P CA 0.037 63.205 63.100 0.115 0.000 0.783 177 P CB 0.559 32.370 31.700 0.183 0.000 0.898 178 W N 1.702 122.987 121.300 -0.025 0.000 2.381 178 W HA 0.396 5.056 4.660 0.000 0.000 0.329 178 W C -0.259 176.191 176.519 -0.114 0.000 1.157 178 W CA -0.282 57.041 57.345 -0.038 0.000 1.240 178 W CB 0.112 29.572 29.460 0.000 0.000 1.199 178 W HN 0.112 nan 8.180 nan 0.000 0.579 179 L N 3.362 124.644 121.223 0.097 0.000 2.337 179 L HA 0.575 4.915 4.340 0.000 0.000 0.269 179 L C 0.138 176.919 176.870 -0.148 0.000 1.018 179 L CA -0.550 54.259 54.840 -0.052 0.000 0.876 179 L CB 0.421 42.467 42.059 -0.022 0.000 1.236 179 L HN 0.426 nan 8.230 nan 0.000 0.436 180 A N 4.631 127.238 122.820 -0.355 0.000 3.091 180 A HA 0.783 5.103 4.320 0.000 0.000 0.264 180 A C 0.264 177.606 177.584 -0.404 0.000 1.673 180 A CA 0.353 52.035 52.037 -0.592 0.000 1.362 180 A CB -0.776 17.190 19.000 -1.724 0.000 1.137 180 A HN 0.914 nan 8.150 nan 0.000 0.617 181 A N 0.634 123.342 122.820 -0.188 0.000 2.539 181 A HA 0.612 4.932 4.320 0.000 0.000 0.296 181 A C -0.789 176.775 177.584 -0.034 0.000 1.073 181 A CA -0.612 51.366 52.037 -0.098 0.000 0.700 181 A CB 0.898 19.862 19.000 -0.059 0.000 1.296 181 A HN 0.471 nan 8.150 nan 0.000 0.405 182 D N 1.610 122.009 120.400 -0.002 0.000 2.351 182 D HA 0.233 4.873 4.640 0.000 0.000 0.251 182 D C -1.543 174.771 176.300 0.023 0.000 1.137 182 D CA -1.346 52.662 54.000 0.013 0.000 0.879 182 D CB 1.462 42.273 40.800 0.020 0.000 1.181 182 D HN 0.095 nan 8.370 nan 0.000 0.448 183 P HA -0.174 nan 4.420 nan 0.000 0.215 183 P C 1.590 178.905 177.300 0.025 0.000 1.157 183 P CA 0.689 63.800 63.100 0.019 0.000 0.874 183 P CB 0.271 31.977 31.700 0.009 0.000 0.790 184 V N -1.011 118.915 119.914 0.020 0.000 2.490 184 V HA -0.196 3.924 4.120 0.000 0.000 0.250 184 V C 2.287 178.395 176.094 0.024 0.000 1.061 184 V CA 1.690 64.001 62.300 0.018 0.000 1.064 184 V CB -1.014 30.817 31.823 0.013 0.000 0.670 184 V HN 0.080 nan 8.190 nan 0.000 0.461 185 L N -0.220 121.028 121.223 0.040 0.000 2.200 185 L HA 0.218 4.558 4.340 0.000 0.000 0.200 185 L C 1.301 178.225 176.870 0.090 0.000 1.072 185 L CA 1.514 56.388 54.840 0.057 0.000 0.787 185 L CB 0.079 42.188 42.059 0.084 0.000 0.957 185 L HN 0.237 nan 8.230 nan 0.000 0.459 186 S N 2.834 118.606 115.700 0.120 0.000 2.078 186 S HA 0.445 4.915 4.470 0.000 0.000 0.168 186 S C -2.631 172.041 174.600 0.120 0.000 1.542 186 S CA -1.148 57.167 58.200 0.192 0.000 1.223 186 S CB 0.073 63.373 63.200 0.167 0.000 1.152 186 S HN 0.270 nan 8.310 nan 0.000 0.452 187 P HA 0.166 nan 4.420 nan 0.000 0.271 187 P C -0.123 177.220 177.300 0.072 0.000 1.216 187 P CA -0.356 62.785 63.100 0.069 0.000 0.771 187 P CB 0.805 32.537 31.700 0.052 0.000 0.864 188 L N 3.683 124.934 121.223 0.046 0.000 2.483 188 L HA 0.130 4.470 4.340 0.000 0.000 0.275 188 L C 1.459 178.357 176.870 0.046 0.000 1.220 188 L CA -0.028 54.837 54.840 0.042 0.000 0.833 188 L CB 0.018 42.097 42.059 0.033 0.000 1.102 188 L HN 0.299 nan 8.230 nan 0.000 0.490 189 R N 2.131 122.659 120.500 0.047 0.000 2.540 189 R HA 0.278 4.619 4.340 0.000 0.000 0.287 189 R C -1.874 174.448 176.300 0.037 0.000 0.980 189 R CA -2.761 53.366 56.100 0.045 0.000 0.966 189 R CB 0.119 30.449 30.300 0.049 0.000 1.106 189 R HN 0.234 nan 8.270 nan 0.000 0.480 190 P HA -0.094 nan 4.420 nan 0.000 0.231 190 P C 0.562 177.880 177.300 0.029 0.000 1.154 190 P CA 1.265 64.382 63.100 0.028 0.000 0.762 190 P CB 0.137 31.851 31.700 0.023 0.000 0.790 191 T N -5.546 109.028 114.554 0.033 0.000 3.105 191 T HA 0.056 4.406 4.350 0.000 0.000 0.253 191 T C 0.465 175.190 174.700 0.042 0.000 1.047 191 T CA -0.100 62.021 62.100 0.035 0.000 0.944 191 T CB -0.308 68.581 68.868 0.034 0.000 1.016 191 T HN 0.163 nan 8.240 nan 0.000 0.544 192 D N 0.320 120.746 120.400 0.043 0.000 2.914 192 D HA 0.084 4.724 4.640 0.000 0.000 0.349 192 D C 1.163 177.492 176.300 0.047 0.000 1.540 192 D CA -0.475 53.556 54.000 0.051 0.000 0.778 192 D CB -0.008 40.827 40.800 0.058 0.000 1.213 192 D HN 0.126 nan 8.370 nan 0.000 0.451 193 L N 1.989 123.236 121.223 0.040 0.000 2.051 193 L HA -0.096 4.244 4.340 0.000 0.000 0.214 193 L C 2.277 179.172 176.870 0.041 0.000 1.076 193 L CA 2.761 57.623 54.840 0.036 0.000 0.758 193 L CB -0.798 41.280 42.059 0.030 0.000 0.890 193 L HN 0.275 nan 8.230 nan 0.000 0.433 194 G N -1.381 107.448 108.800 0.048 0.000 2.514 194 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 194 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 194 G C 0.721 175.663 174.900 0.069 0.000 1.198 194 G CA 1.324 46.458 45.100 0.056 0.000 0.780 194 G HN 0.629 nan 8.290 nan 0.000 0.565 195 T N -0.820 113.784 114.554 0.082 0.000 2.856 195 T HA 0.139 4.489 4.350 0.000 0.000 0.327 195 T C 0.054 174.806 174.700 0.086 0.000 1.061 195 T CA -0.178 61.986 62.100 0.106 0.000 1.131 195 T CB 0.759 69.689 68.868 0.104 0.000 1.083 195 T HN 0.328 nan 8.240 nan 0.000 0.518 196 V N 4.066 124.046 119.914 0.110 0.000 2.364 196 V HA 0.344 4.464 4.120 0.000 0.000 0.272 196 V C 0.383 176.450 176.094 -0.044 0.000 1.036 196 V CA -0.611 61.694 62.300 0.009 0.000 0.880 196 V CB 0.820 32.600 31.823 -0.072 0.000 0.991 196 V HN 1.008 nan 8.190 nan 0.000 0.460 197 Q N 3.209 122.979 119.800 -0.051 0.000 2.400 197 Q HA 0.275 4.615 4.340 0.000 0.000 0.255 197 Q C 0.981 176.937 176.000 -0.074 0.000 1.008 197 Q CA -0.135 55.638 55.803 -0.051 0.000 0.841 197 Q CB 1.489 30.214 28.738 -0.021 0.000 1.220 197 Q HN 0.922 nan 8.270 nan 0.000 0.474 198 T N 0.507 115.011 114.554 -0.082 0.000 3.067 198 T HA 0.366 4.716 4.350 0.000 0.000 0.257 198 T C 0.827 175.545 174.700 0.030 0.000 1.105 198 T CA 0.374 62.445 62.100 -0.047 0.000 1.104 198 T CB 0.019 68.889 68.868 0.003 0.000 0.925 198 T HN 0.969 nan 8.240 nan 0.000 0.498 199 G N 0.975 109.792 108.800 0.028 0.000 2.788 199 G HA2 0.382 4.342 3.960 0.000 0.000 0.686 199 G HA3 0.382 4.342 3.960 0.000 0.000 0.686 199 G C -0.114 174.840 174.900 0.090 0.000 1.147 199 G CA -0.611 44.512 45.100 0.038 0.000 0.755 199 G HN 1.069 nan 8.290 nan 0.000 0.634 200 A N 2.070 124.906 122.820 0.028 0.000 2.613 200 A HA 0.376 4.696 4.320 0.000 0.000 0.230 200 A C 0.288 178.001 177.584 0.213 0.000 1.051 200 A CA 0.890 52.931 52.037 0.005 0.000 0.754 200 A CB 0.057 19.047 19.000 -0.015 0.000 0.979 200 A HN 1.373 nan 8.150 nan 0.000 0.510 201 W N 2.598 123.853 121.300 -0.075 0.000 2.317 201 W HA 0.544 5.204 4.660 0.000 0.000 0.327 201 W C -0.367 176.107 176.519 -0.075 0.000 1.036 201 W CA -0.856 56.444 57.345 -0.076 0.000 1.419 201 W CB -0.225 29.188 29.460 -0.077 0.000 1.253 201 W HN 0.340 nan 8.180 nan 0.000 0.392 202 I N 4.505 125.155 120.570 0.133 0.000 2.530 202 I HA 0.302 4.472 4.170 0.000 0.000 0.297 202 I C -0.571 175.558 176.117 0.019 0.000 1.011 202 I CA -1.348 59.980 61.300 0.046 0.000 1.107 202 I CB 2.012 40.020 38.000 0.014 0.000 1.285 202 I HN -0.070 nan 8.210 nan 0.000 0.436 203 L N 8.539 129.761 121.223 -0.001 0.000 2.272 203 L HA 0.555 4.895 4.340 0.000 0.000 0.284 203 L C -2.422 174.433 176.870 -0.025 0.000 1.045 203 L CA -1.902 52.929 54.840 -0.014 0.000 0.842 203 L CB 0.354 42.404 42.059 -0.014 0.000 1.224 203 L HN 0.262 nan 8.230 nan 0.000 0.430 204 P HA -0.022 nan 4.420 nan 0.000 0.253 204 P C -0.902 176.381 177.300 -0.028 0.000 1.170 204 P CA 0.392 63.476 63.100 -0.027 0.000 0.806 204 P CB 0.129 31.814 31.700 -0.025 0.000 0.775 205 D N 3.228 123.607 120.400 -0.035 0.000 2.304 205 D HA 0.046 4.686 4.640 0.000 0.000 0.250 205 D C 0.692 176.975 176.300 -0.029 0.000 1.107 205 D CA 0.025 54.004 54.000 -0.035 0.000 0.885 205 D CB 0.861 41.630 40.800 -0.051 0.000 1.192 205 D HN 0.252 nan 8.370 nan 0.000 0.436 206 E N 2.221 122.407 120.200 -0.023 0.000 2.601 206 E HA 0.078 4.428 4.350 0.000 0.000 0.219 206 E C 0.108 176.698 176.600 -0.016 0.000 0.964 206 E CA -0.208 56.181 56.400 -0.018 0.000 1.050 206 E CB 0.489 30.180 29.700 -0.015 0.000 1.068 206 E HN 0.368 nan 8.360 nan 0.000 0.496 207 R N 2.859 123.348 120.500 -0.018 0.000 2.522 207 R HA 0.103 4.443 4.340 0.000 0.000 0.284 207 R C -2.032 174.260 176.300 -0.015 0.000 1.032 207 R CA -0.739 55.353 56.100 -0.013 0.000 1.049 207 R CB -0.001 30.291 30.300 -0.013 0.000 0.956 207 R HN -0.010 nan 8.270 nan 0.000 0.422 208 P HA 0.137 nan 4.420 nan 0.000 0.279 208 P C -0.474 176.821 177.300 -0.008 0.000 1.252 208 P CA -0.398 62.697 63.100 -0.008 0.000 0.811 208 P CB 0.845 32.544 31.700 -0.001 0.000 1.035 209 L N 0.857 122.072 121.223 -0.013 0.000 2.453 209 L HA 0.210 4.550 4.340 0.000 0.000 0.261 209 L C 1.618 178.486 176.870 -0.004 0.000 1.179 209 L CA -0.518 54.311 54.840 -0.019 0.000 0.813 209 L CB 0.112 42.149 42.059 -0.037 0.000 1.110 209 L HN 0.500 nan 8.230 nan 0.000 0.466 210 S N 0.813 116.516 115.700 0.005 0.000 2.617 210 S HA 0.190 4.660 4.470 0.000 0.000 0.255 210 S C 1.041 175.666 174.600 0.042 0.000 1.318 210 S CA -0.110 58.112 58.200 0.035 0.000 0.978 210 S CB 0.980 64.222 63.200 0.071 0.000 0.961 210 S HN 0.696 nan 8.310 nan 0.000 0.582 211 A N 0.502 123.359 122.820 0.062 0.000 1.897 211 A HA 0.009 4.329 4.320 0.000 0.000 0.215 211 A C 2.037 179.684 177.584 0.106 0.000 1.181 211 A CA 1.476 53.554 52.037 0.068 0.000 0.620 211 A CB -1.164 17.874 19.000 0.062 0.000 0.821 211 A HN 0.866 nan 8.150 nan 0.000 0.443 212 E N -0.290 120.006 120.200 0.161 0.000 2.072 212 E HA -0.143 4.207 4.350 0.000 0.000 0.191 212 E C 1.840 178.631 176.600 0.320 0.000 0.985 212 E CA 1.074 57.642 56.400 0.281 0.000 0.801 212 E CB -0.409 29.499 29.700 0.347 0.000 0.750 212 E HN 0.470 nan 8.360 nan 0.000 0.452 213 L N 1.032 122.308 121.223 0.088 0.000 2.131 213 L HA -0.165 4.175 4.340 0.000 0.000 0.210 213 L C 1.846 178.656 176.870 -0.101 0.000 1.092 213 L CA 1.734 56.344 54.840 -0.382 0.000 0.759 213 L CB -0.153 41.666 42.059 -0.401 0.000 0.903 213 L HN 0.016 nan 8.230 nan 0.000 0.435 214 E N -0.176 120.027 120.200 0.006 0.000 2.047 214 E HA -0.152 4.198 4.350 0.000 0.000 0.191 214 E C 2.237 178.881 176.600 0.074 0.000 0.987 214 E CA 1.252 57.671 56.400 0.031 0.000 0.799 214 E CB -0.490 29.229 29.700 0.031 0.000 0.752 214 E HN 0.597 nan 8.360 nan 0.000 0.449 215 A N 0.995 123.885 122.820 0.118 0.000 1.883 215 A HA -0.212 4.108 4.320 0.000 0.000 0.217 215 A C 2.123 179.805 177.584 0.163 0.000 1.186 215 A CA 1.479 53.596 52.037 0.133 0.000 0.624 215 A CB -0.891 18.206 19.000 0.162 0.000 0.822 215 A HN 0.269 nan 8.150 nan 0.000 0.444 216 F N 0.626 120.635 119.950 0.099 0.000 2.010 216 F HA -0.181 4.346 4.527 0.000 0.000 0.296 216 F C 2.049 177.870 175.800 0.036 0.000 1.146 216 F CA 2.038 60.108 58.000 0.118 0.000 1.181 216 F CB -0.526 38.578 39.000 0.173 0.000 0.965 216 F HN 0.144 nan 8.300 nan 0.000 0.480 217 L N -0.058 121.265 121.223 0.167 0.000 2.151 217 L HA -0.337 4.003 4.340 0.000 0.000 0.215 217 L C 2.594 179.439 176.870 -0.042 0.000 1.084 217 L CA 1.358 56.225 54.840 0.046 0.000 0.764 217 L CB -1.343 40.752 42.059 0.059 0.000 0.891 217 L HN 0.375 nan 8.230 nan 0.000 0.435 218 A N -0.093 122.712 122.820 -0.025 0.000 1.861 218 A HA 0.145 4.465 4.320 0.000 0.000 0.212 218 A C 1.948 179.492 177.584 -0.067 0.000 1.199 218 A CA 0.810 52.828 52.037 -0.032 0.000 0.613 218 A CB -0.527 18.472 19.000 -0.002 0.000 0.846 218 A HN 0.307 nan 8.150 nan 0.000 0.446 219 A N -0.051 122.718 122.820 -0.084 0.000 2.863 219 A HA 0.489 4.809 4.320 0.000 0.000 0.246 219 A C 0.863 178.339 177.584 -0.180 0.000 1.772 219 A CA 0.870 52.846 52.037 -0.102 0.000 1.456 219 A CB -1.689 17.273 19.000 -0.064 0.000 0.930 219 A HN 1.855 nan 8.150 nan 0.000 0.630 220 G N -1.700 107.003 108.800 -0.160 0.000 2.362 220 G HA2 0.554 4.514 3.960 0.000 0.000 0.288 220 G HA3 0.554 4.514 3.960 0.000 0.000 0.288 220 G C -0.132 174.686 174.900 -0.138 0.000 1.305 220 G CA -0.250 44.748 45.100 -0.170 0.000 0.910 220 G HN 1.199 nan 8.290 nan 0.000 0.518 221 S N -1.015 114.618 115.700 -0.111 0.000 2.584 221 S HA 0.625 5.095 4.470 0.000 0.000 0.270 221 S C 0.893 175.461 174.600 -0.053 0.000 1.346 221 S CA 1.129 59.291 58.200 -0.063 0.000 1.018 221 S CB 0.479 63.656 63.200 -0.038 0.000 0.899 221 S HN 2.042 nan 8.310 nan 0.000 0.542 222 T N 4.386 118.930 114.554 -0.017 0.000 2.799 222 T HA 0.459 4.809 4.350 0.000 0.000 0.296 222 T C -2.102 172.623 174.700 0.042 0.000 0.947 222 T CA -1.344 60.763 62.100 0.012 0.000 1.141 222 T CB 0.048 68.922 68.868 0.011 0.000 0.891 222 T HN 0.508 nan 8.240 nan 0.000 0.533 223 P HA 0.359 nan 4.420 nan 0.000 0.276 223 P C -0.949 176.417 177.300 0.110 0.000 1.261 223 P CA -0.554 62.627 63.100 0.136 0.000 0.800 223 P CB 0.864 32.720 31.700 0.260 0.000 1.066 224 V N 1.554 121.531 119.914 0.105 0.000 2.435 224 V HA 0.169 4.289 4.120 0.000 0.000 0.290 224 V C -0.153 176.008 176.094 0.112 0.000 1.030 224 V CA -0.651 61.699 62.300 0.083 0.000 0.881 224 V CB 0.819 32.671 31.823 0.049 0.000 0.983 224 V HN 0.487 nan 8.190 nan 0.000 0.445 225 Y N 5.252 125.553 120.300 0.001 0.000 2.319 225 Y HA 0.584 5.134 4.550 0.000 0.000 0.328 225 Y C -0.376 175.522 175.900 -0.004 0.000 1.133 225 Y CA -0.126 57.991 58.100 0.028 0.000 1.265 225 Y CB 1.294 39.799 38.460 0.076 0.000 1.218 225 Y HN 0.368 nan 8.280 nan 0.000 0.508 226 V N 5.676 125.150 119.914 -0.733 0.000 2.525 226 V HA 0.824 4.944 4.120 0.000 0.000 0.299 226 V C -0.167 175.333 176.094 -0.990 0.000 1.034 226 V CA -0.137 61.784 62.300 -0.631 0.000 0.863 226 V CB 1.334 32.997 31.823 -0.265 0.000 0.999 226 V HN 1.065 nan 8.190 nan 0.000 0.423 227 G N 2.852 111.060 108.800 -0.986 0.000 2.616 227 G HA2 0.572 4.532 3.960 0.000 0.000 0.294 227 G HA3 0.572 4.532 3.960 0.000 0.000 0.294 227 G C -1.289 173.110 174.900 -0.835 0.000 1.489 227 G CA -0.402 44.266 45.100 -0.720 0.000 0.836 227 G HN 0.396 nan 8.290 nan 0.000 0.527 228 F N 1.704 121.622 119.950 -0.053 0.000 2.814 228 F HA 0.460 4.987 4.527 0.000 0.000 0.326 228 F C 1.671 176.976 175.800 -0.824 0.000 1.159 228 F CA 0.047 57.814 58.000 -0.387 0.000 1.234 228 F CB 0.778 39.632 39.000 -0.243 0.000 1.016 228 F HN 1.067 nan 8.300 nan 0.000 0.510 229 G N 0.958 109.591 108.800 -0.278 0.000 2.660 229 G HA2 -0.398 3.562 3.960 0.000 0.000 0.338 229 G HA3 -0.398 3.562 3.960 0.000 0.000 0.338 229 G C 1.365 176.076 174.900 -0.315 0.000 1.336 229 G CA 0.846 45.816 45.100 -0.216 0.000 0.990 229 G HN 0.285 nan 8.290 nan 0.000 0.537 230 S N 0.981 116.373 115.700 -0.513 0.000 2.595 230 S HA 0.223 4.694 4.470 0.000 0.000 0.235 230 S C 1.223 175.693 174.600 -0.217 0.000 0.974 230 S CA 0.890 58.596 58.200 -0.824 0.000 0.942 230 S CB -0.167 62.282 63.200 -1.252 0.000 0.766 230 S HN 0.747 nan 8.310 nan 0.000 0.536 231 S N 1.700 117.315 115.700 -0.142 0.000 2.537 231 S HA 0.395 4.866 4.470 0.000 0.000 0.286 231 S C 0.998 175.649 174.600 0.084 0.000 1.299 231 S CA 0.218 58.412 58.200 -0.010 0.000 1.067 231 S CB 0.872 64.047 63.200 -0.042 0.000 0.864 231 S HN 0.560 nan 8.310 nan 0.000 0.494 232 S N 0.745 116.513 115.700 0.113 0.000 3.053 232 S HA 0.515 4.985 4.470 0.000 0.000 0.255 232 S C 0.678 175.322 174.600 0.074 0.000 0.976 232 S CA -0.294 57.984 58.200 0.130 0.000 1.159 232 S CB 0.080 63.408 63.200 0.215 0.000 1.110 232 S HN 0.905 nan 8.310 nan 0.000 0.633 233 R N 1.550 122.076 120.500 0.042 0.000 2.679 233 R HA 0.664 5.004 4.340 0.000 0.000 0.269 233 R C -1.567 174.731 176.300 -0.003 0.000 1.076 233 R CA -0.830 55.284 56.100 0.023 0.000 1.160 233 R CB -1.500 28.809 30.300 0.016 0.000 1.054 233 R HN 0.187 nan 8.270 nan 0.000 0.507 234 P HA -0.176 nan 4.420 nan 0.000 0.215 234 P C 1.475 178.752 177.300 -0.039 0.000 1.153 234 P CA 2.120 65.212 63.100 -0.013 0.000 0.853 234 P CB 0.081 31.778 31.700 -0.005 0.000 0.788 235 A N -0.838 121.953 122.820 -0.048 0.000 1.927 235 A HA -0.277 4.043 4.320 0.000 0.000 0.220 235 A C 2.255 179.753 177.584 -0.143 0.000 1.185 235 A CA 2.645 54.635 52.037 -0.078 0.000 0.639 235 A CB -2.019 16.938 19.000 -0.072 0.000 0.820 235 A HN 0.170 nan 8.150 nan 0.000 0.451 236 T N 0.296 114.745 114.554 -0.176 0.000 2.624 236 T HA -0.267 4.083 4.350 0.000 0.000 0.266 236 T C 2.131 176.678 174.700 -0.255 0.000 1.050 236 T CA 2.386 64.303 62.100 -0.305 0.000 1.163 236 T CB -0.600 68.158 68.868 -0.184 0.000 0.861 236 T HN 0.730 nan 8.240 nan 0.000 0.443 237 A N 1.396 124.149 122.820 -0.111 0.000 1.972 237 A HA -0.146 4.174 4.320 0.000 0.000 0.219 237 A C 2.154 179.704 177.584 -0.058 0.000 1.169 237 A CA 1.729 53.734 52.037 -0.053 0.000 0.635 237 A CB -0.478 18.509 19.000 -0.021 0.000 0.810 237 A HN 0.446 nan 8.150 nan 0.000 0.446 238 D N -0.054 120.299 120.400 -0.078 0.000 2.123 238 D HA 0.004 4.644 4.640 0.000 0.000 0.200 238 D C 2.273 178.528 176.300 -0.075 0.000 0.976 238 D CA 1.324 55.289 54.000 -0.059 0.000 0.831 238 D CB -0.299 40.470 40.800 -0.051 0.000 0.974 238 D HN 0.413 nan 8.370 nan 0.000 0.469 239 A N 1.293 124.016 122.820 -0.162 0.000 1.972 239 A HA -0.064 4.256 4.320 0.000 0.000 0.219 239 A C 2.297 179.837 177.584 -0.073 0.000 1.169 239 A CA 1.971 53.892 52.037 -0.194 0.000 0.635 239 A CB -0.462 18.270 19.000 -0.447 0.000 0.810 239 A HN 0.238 nan 8.150 nan 0.000 0.446 240 A N -0.274 122.511 122.820 -0.058 0.000 1.929 240 A HA -0.093 4.227 4.320 0.000 0.000 0.216 240 A C 2.082 179.738 177.584 0.121 0.000 1.176 240 A CA 1.697 53.865 52.037 0.218 0.000 0.628 240 A CB -0.333 18.811 19.000 0.239 0.000 0.816 240 A HN 0.530 nan 8.150 nan 0.000 0.444 241 K N -0.776 119.654 120.400 0.051 0.000 2.057 241 K HA -0.053 4.267 4.320 0.000 0.000 0.206 241 K C 1.979 178.603 176.600 0.040 0.000 1.050 241 K CA 1.469 57.779 56.287 0.038 0.000 0.935 241 K CB -0.212 32.298 32.500 0.017 0.000 0.715 241 K HN 0.347 nan 8.250 nan 0.000 0.439 242 M N 0.173 119.795 119.600 0.037 0.000 2.229 242 M HA -0.045 4.435 4.480 0.000 0.000 0.264 242 M C 2.314 178.647 176.300 0.055 0.000 1.063 242 M CA 1.312 56.634 55.300 0.037 0.000 1.114 242 M CB -0.944 31.671 32.600 0.026 0.000 1.387 242 M HN 0.143 nan 8.290 nan 0.000 0.420 243 A N 0.686 123.560 122.820 0.089 0.000 1.898 243 A HA -0.045 4.275 4.320 0.000 0.000 0.214 243 A C 2.122 179.743 177.584 0.063 0.000 1.183 243 A CA 0.835 52.928 52.037 0.094 0.000 0.622 243 A CB -0.440 18.655 19.000 0.158 0.000 0.824 243 A HN 0.335 nan 8.150 nan 0.000 0.444 244 I N 0.380 120.987 120.570 0.062 0.000 2.163 244 I HA -0.247 3.923 4.170 0.000 0.000 0.243 244 I C 2.215 178.357 176.117 0.041 0.000 1.085 244 I CA 1.633 62.961 61.300 0.046 0.000 1.347 244 I CB -1.362 36.664 38.000 0.043 0.000 1.044 244 I HN 0.361 nan 8.210 nan 0.000 0.408 245 K N 0.992 121.415 120.400 0.038 0.000 2.002 245 K HA -0.125 4.195 4.320 0.000 0.000 0.209 245 K C 2.267 178.885 176.600 0.030 0.000 1.048 245 K CA 1.663 57.969 56.287 0.032 0.000 0.930 245 K CB -0.300 32.216 32.500 0.027 0.000 0.714 245 K HN 0.292 nan 8.250 nan 0.000 0.438 246 A N 1.085 123.924 122.820 0.032 0.000 1.948 246 A HA -0.159 4.161 4.320 0.000 0.000 0.220 246 A C 2.348 179.949 177.584 0.027 0.000 1.177 246 A CA 1.757 53.811 52.037 0.028 0.000 0.636 246 A CB -0.682 18.335 19.000 0.030 0.000 0.815 246 A HN 0.112 nan 8.150 nan 0.000 0.449 247 V N -0.736 119.197 119.914 0.032 0.000 2.488 247 V HA -0.163 3.957 4.120 0.000 0.000 0.246 247 V C 2.541 178.656 176.094 0.036 0.000 1.046 247 V CA 1.947 64.267 62.300 0.033 0.000 1.053 247 V CB -0.745 31.101 31.823 0.038 0.000 0.679 247 V HN 0.502 nan 8.190 nan 0.000 0.458 248 R N 0.209 120.731 120.500 0.037 0.000 2.090 248 R HA -0.012 4.328 4.340 0.000 0.000 0.228 248 R C 2.442 178.759 176.300 0.028 0.000 1.110 248 R CA 1.264 57.386 56.100 0.037 0.000 0.973 248 R CB -0.511 29.812 30.300 0.038 0.000 0.869 248 R HN 0.511 nan 8.270 nan 0.000 0.440 249 A N 0.401 123.236 122.820 0.025 0.000 1.978 249 A HA -0.147 4.173 4.320 0.000 0.000 0.220 249 A C 2.024 179.619 177.584 0.018 0.000 1.170 249 A CA 1.750 53.799 52.037 0.020 0.000 0.636 249 A CB -0.294 18.717 19.000 0.018 0.000 0.810 249 A HN 0.228 nan 8.150 nan 0.000 0.448 250 S N -1.641 114.071 115.700 0.019 0.000 2.522 250 S HA 0.306 4.776 4.470 0.000 0.000 0.227 250 S C 1.391 176.001 174.600 0.017 0.000 0.986 250 S CA 0.871 59.081 58.200 0.017 0.000 0.929 250 S CB -0.121 63.089 63.200 0.017 0.000 0.769 250 S HN 1.715 nan 8.310 nan 0.000 0.529 251 G N 1.986 110.799 108.800 0.021 0.000 2.171 251 G HA2 -0.227 3.733 3.960 0.000 0.000 0.238 251 G HA3 -0.227 3.733 3.960 0.000 0.000 0.238 251 G C -0.140 174.774 174.900 0.024 0.000 1.039 251 G CA -0.375 44.738 45.100 0.021 0.000 0.759 251 G HN 0.433 nan 8.290 nan 0.000 0.501 252 R N -0.705 119.815 120.500 0.033 0.000 2.778 252 R HA 0.676 5.016 4.340 0.000 0.000 0.277 252 R C 0.545 176.885 176.300 0.066 0.000 0.977 252 R CA -1.018 55.106 56.100 0.040 0.000 0.950 252 R CB 1.479 31.801 30.300 0.038 0.000 1.165 252 R HN 0.248 nan 8.270 nan 0.000 0.474 253 R N 0.972 121.524 120.500 0.086 0.000 2.583 253 R HA 0.499 4.839 4.340 0.000 0.000 0.268 253 R C 0.330 176.749 176.300 0.198 0.000 1.101 253 R CA -0.367 55.832 56.100 0.165 0.000 1.180 253 R CB 0.541 30.946 30.300 0.174 0.000 1.128 253 R HN 0.607 nan 8.270 nan 0.000 0.568 254 I N -3.010 117.718 120.570 0.264 0.000 2.994 254 I HA 0.528 4.698 4.170 0.000 0.000 0.306 254 I C -1.338 174.860 176.117 0.135 0.000 1.195 254 I CA -1.167 60.236 61.300 0.172 0.000 1.001 254 I CB 2.445 40.494 38.000 0.083 0.000 1.244 254 I HN 0.192 nan 8.210 nan 0.000 0.437 255 V N 5.150 125.104 119.914 0.067 0.000 2.444 255 V HA 0.517 4.637 4.120 0.000 0.000 0.294 255 V C -0.597 175.447 176.094 -0.082 0.000 1.022 255 V CA -0.505 61.796 62.300 0.003 0.000 0.850 255 V CB 1.500 33.366 31.823 0.071 0.000 0.992 255 V HN 0.617 nan 8.190 nan 0.000 0.426 256 L N 4.586 125.768 121.223 -0.068 0.000 2.346 256 L HA 0.716 5.056 4.340 0.000 0.000 0.276 256 L C 0.094 176.919 176.870 -0.075 0.000 1.006 256 L CA 0.431 55.186 54.840 -0.141 0.000 0.817 256 L CB 2.301 44.321 42.059 -0.066 0.000 1.272 256 L HN 0.602 nan 8.230 nan 0.000 0.421 257 S N 4.226 119.845 115.700 -0.134 0.000 2.457 257 S HA 0.424 4.894 4.470 0.000 0.000 0.289 257 S C 1.079 175.701 174.600 0.036 0.000 1.163 257 S CA -0.639 57.566 58.200 0.008 0.000 1.078 257 S CB 1.381 64.628 63.200 0.078 0.000 0.987 257 S HN 0.684 nan 8.310 nan 0.000 0.482 258 R N 2.366 122.907 120.500 0.068 0.000 2.091 258 R HA -0.020 4.320 4.340 0.000 0.000 0.238 258 R C 1.519 177.891 176.300 0.119 0.000 1.136 258 R CA 0.864 57.013 56.100 0.080 0.000 0.959 258 R CB -0.651 29.693 30.300 0.074 0.000 0.856 258 R HN 0.938 nan 8.270 nan 0.000 0.437 259 G N -0.011 108.875 108.800 0.143 0.000 2.682 259 G HA2 -0.286 3.674 3.960 0.000 0.000 0.256 259 G HA3 -0.286 3.674 3.960 0.000 0.000 0.256 259 G C -0.145 174.950 174.900 0.325 0.000 1.333 259 G CA 0.125 45.343 45.100 0.196 0.000 0.904 259 G HN 0.406 nan 8.290 nan 0.000 0.569 260 W N 0.518 121.835 121.300 0.029 0.000 2.825 260 W HA 0.387 5.048 4.660 0.000 0.000 0.243 260 W C 2.614 179.143 176.519 0.017 0.000 1.293 260 W CA 1.133 58.491 57.345 0.021 0.000 1.403 260 W CB -0.853 28.622 29.460 0.025 0.000 1.134 260 W HN 0.889 nan 8.180 nan 0.000 0.666 261 A N -0.491 122.467 122.820 0.231 0.000 2.178 261 A HA 0.016 4.336 4.320 0.000 0.000 0.211 261 A C 0.683 178.321 177.584 0.089 0.000 1.157 261 A CA 0.660 52.777 52.037 0.133 0.000 0.780 261 A CB -0.260 18.805 19.000 0.109 0.000 0.828 261 A HN 0.151 nan 8.150 nan 0.000 0.476 262 D N -0.408 120.048 120.400 0.093 0.000 2.705 262 D HA -0.135 4.505 4.640 0.000 0.000 0.240 262 D C -0.462 175.867 176.300 0.048 0.000 1.137 262 D CA 0.669 54.703 54.000 0.057 0.000 0.677 262 D CB -1.448 39.369 40.800 0.029 0.000 1.049 262 D HN 0.468 nan 8.370 nan 0.000 0.427 263 L N -0.101 121.160 121.223 0.063 0.000 2.426 263 L HA 0.289 4.630 4.340 0.000 0.000 0.271 263 L C 1.133 178.023 176.870 0.033 0.000 1.169 263 L CA -0.378 54.494 54.840 0.053 0.000 0.836 263 L CB 0.943 43.052 42.059 0.082 0.000 1.112 263 L HN -0.043 nan 8.230 nan 0.000 0.465 264 V N 1.125 121.051 119.914 0.021 0.000 2.715 264 V HA 0.482 4.602 4.120 0.000 0.000 0.310 264 V C -0.014 176.082 176.094 0.004 0.000 1.054 264 V CA -1.108 61.195 62.300 0.005 0.000 0.928 264 V CB 1.733 33.555 31.823 -0.002 0.000 1.007 264 V HN 0.533 nan 8.190 nan 0.000 0.437 265 L N 4.593 125.810 121.223 -0.010 0.000 2.483 265 L HA 0.232 4.572 4.340 0.000 0.000 0.276 265 L C -0.520 176.349 176.870 -0.003 0.000 1.213 265 L CA -1.012 53.824 54.840 -0.008 0.000 0.843 265 L CB 0.882 42.925 42.059 -0.027 0.000 1.107 265 L HN 0.622 nan 8.230 nan 0.000 0.487 266 P HA -0.088 nan 4.420 nan 0.000 0.222 266 P C -0.397 176.905 177.300 0.004 0.000 1.147 266 P CA 1.141 64.245 63.100 0.007 0.000 0.790 266 P CB 0.171 31.879 31.700 0.013 0.000 0.780 267 D N -2.953 117.448 120.400 0.002 0.000 2.671 267 D HA 0.060 4.700 4.640 0.000 0.000 0.273 267 D C -0.479 175.818 176.300 -0.005 0.000 1.264 267 D CA -0.104 53.896 54.000 0.000 0.000 0.788 267 D CB 0.040 40.844 40.800 0.007 0.000 1.324 267 D HN -0.089 nan 8.370 nan 0.000 0.424 268 D N -0.361 120.035 120.400 -0.006 0.000 2.348 268 D HA 0.294 4.934 4.640 0.000 0.000 0.248 268 D C 1.123 177.425 176.300 0.004 0.000 1.142 268 D CA 0.357 54.350 54.000 -0.012 0.000 0.904 268 D CB -0.687 40.106 40.800 -0.012 0.000 0.901 268 D HN 0.645 nan 8.370 nan 0.000 0.523 269 G N -1.369 107.441 108.800 0.016 0.000 2.368 269 G HA2 0.364 4.324 3.960 0.000 0.000 0.233 269 G HA3 0.364 4.324 3.960 0.000 0.000 0.233 269 G C 1.187 176.124 174.900 0.063 0.000 1.267 269 G CA 0.302 45.425 45.100 0.039 0.000 0.873 269 G HN 0.762 nan 8.290 nan 0.000 0.539 270 A N 1.277 124.148 122.820 0.085 0.000 2.251 270 A HA 0.141 4.461 4.320 0.000 0.000 0.209 270 A C 1.668 179.400 177.584 0.247 0.000 1.187 270 A CA 1.067 53.188 52.037 0.140 0.000 0.823 270 A CB 0.082 19.141 19.000 0.098 0.000 0.846 270 A HN 0.692 nan 8.150 nan 0.000 0.486 271 D N -1.261 119.266 120.400 0.212 0.000 2.349 271 D HA 0.095 4.735 4.640 0.000 0.000 0.214 271 D C 0.383 176.939 176.300 0.428 0.000 1.063 271 D CA 0.008 54.165 54.000 0.262 0.000 0.847 271 D CB -0.563 40.319 40.800 0.136 0.000 0.933 271 D HN 0.269 nan 8.370 nan 0.000 0.513 272 C N -0.317 119.184 119.300 0.336 0.000 2.668 272 C HA 0.800 5.260 4.460 0.000 0.000 0.355 272 C C -0.752 174.175 174.990 -0.106 0.000 1.277 272 C CA -0.855 58.263 59.018 0.166 0.000 1.787 272 C CB 1.365 29.144 27.740 0.065 0.000 2.233 272 C HN 0.311 nan 8.230 nan 0.000 0.495 273 F N 0.149 119.847 119.950 -0.419 0.000 2.639 273 F HA 0.550 5.077 4.527 -0.000 0.000 0.320 273 F C -1.039 174.589 175.800 -0.288 0.000 1.128 273 F CA -0.597 57.073 58.000 -0.550 0.000 1.037 273 F CB 1.164 39.437 39.000 -1.212 0.000 1.288 273 F HN 0.397 nan 8.300 nan 0.000 0.463 274 V N 5.622 125.542 119.914 0.011 0.000 2.435 274 V HA 0.768 4.888 4.120 0.000 0.000 0.290 274 V C -0.492 175.745 176.094 0.239 0.000 1.030 274 V CA -0.790 61.560 62.300 0.084 0.000 0.881 274 V CB 1.129 32.935 31.823 -0.029 0.000 0.983 274 V HN 0.657 nan 8.190 nan 0.000 0.445 275 V N 1.286 121.317 119.914 0.194 0.000 2.960 275 V HA 1.051 5.171 4.120 0.000 0.000 0.315 275 V C 0.390 176.552 176.094 0.113 0.000 1.087 275 V CA 0.227 62.636 62.300 0.182 0.000 0.982 275 V CB 1.493 33.393 31.823 0.129 0.000 1.039 275 V HN 0.889 nan 8.190 nan 0.000 0.437 276 G N 0.728 109.587 108.800 0.099 0.000 3.374 276 G HA2 0.403 4.363 3.960 0.000 0.000 0.200 276 G HA3 0.403 4.363 3.960 0.000 0.000 0.200 276 G C -0.061 174.888 174.900 0.081 0.000 1.801 276 G CA 0.012 45.162 45.100 0.083 0.000 0.842 276 G HN 0.916 nan 8.290 nan 0.000 0.688 277 E N -0.673 119.568 120.200 0.069 0.000 2.392 277 E HA 0.428 4.778 4.350 0.000 0.000 0.264 277 E C -0.659 175.964 176.600 0.038 0.000 1.024 277 E CA 0.108 56.542 56.400 0.057 0.000 0.903 277 E CB 1.139 30.870 29.700 0.052 0.000 0.963 277 E HN 0.428 nan 8.360 nan 0.000 0.432 278 V N 4.043 123.965 119.914 0.013 0.000 3.177 278 V HA 0.224 4.344 4.120 0.000 0.000 0.287 278 V C -1.530 174.528 176.094 -0.060 0.000 1.465 278 V CA -1.023 61.269 62.300 -0.014 0.000 1.020 278 V CB 2.226 34.047 31.823 -0.004 0.000 1.152 278 V HN 0.834 nan 8.190 nan 0.000 0.448 279 N N 4.526 123.184 118.700 -0.069 0.000 2.466 279 N HA 0.200 4.940 4.740 0.000 0.000 0.263 279 N C 0.951 176.357 175.510 -0.173 0.000 1.178 279 N CA 0.246 53.236 53.050 -0.101 0.000 0.983 279 N CB 0.351 38.796 38.487 -0.069 0.000 1.331 279 N HN 0.734 nan 8.380 nan 0.000 0.500 280 L N 2.453 123.504 121.223 -0.287 0.000 2.042 280 L HA -0.232 4.108 4.340 0.000 0.000 0.210 280 L C 2.124 178.693 176.870 -0.503 0.000 1.076 280 L CA 1.299 55.794 54.840 -0.575 0.000 0.749 280 L CB -0.154 41.376 42.059 -0.882 0.000 0.893 280 L HN 0.594 nan 8.230 nan 0.000 0.432 281 Q N -0.589 119.023 119.800 -0.313 0.000 2.152 281 Q HA -0.295 4.045 4.340 0.000 0.000 0.206 281 Q C 2.049 178.006 176.000 -0.072 0.000 0.985 281 Q CA 2.059 57.766 55.803 -0.160 0.000 0.863 281 Q CB -0.028 28.645 28.738 -0.108 0.000 0.904 281 Q HN 0.355 nan 8.270 nan 0.000 0.422 282 E N 0.539 120.691 120.200 -0.080 0.000 2.021 282 E HA -0.150 4.200 4.350 0.000 0.000 0.189 282 E C 1.695 178.291 176.600 -0.005 0.000 0.980 282 E CA 0.617 56.996 56.400 -0.034 0.000 0.803 282 E CB -0.346 29.331 29.700 -0.038 0.000 0.766 282 E HN 0.221 nan 8.360 nan 0.000 0.449 283 L N -0.014 121.194 121.223 -0.026 0.000 2.042 283 L HA -0.104 4.236 4.340 0.000 0.000 0.210 283 L C 2.035 178.999 176.870 0.158 0.000 1.076 283 L CA 1.695 56.557 54.840 0.036 0.000 0.749 283 L CB -0.796 41.270 42.059 0.011 0.000 0.893 283 L HN 0.168 nan 8.230 nan 0.000 0.432 284 F N 0.203 120.072 119.950 -0.134 0.000 2.408 284 F HA 0.015 4.542 4.527 0.000 0.000 0.300 284 F C 2.335 178.092 175.800 -0.072 0.000 1.090 284 F CA 0.779 58.696 58.000 -0.138 0.000 1.427 284 F CB -1.400 37.493 39.000 -0.178 0.000 1.070 284 F HN 0.246 nan 8.300 nan 0.000 0.549 285 G N -0.810 108.067 108.800 0.130 0.000 3.088 285 G HA2 0.017 3.977 3.960 0.000 0.000 0.212 285 G HA3 0.017 3.977 3.960 0.000 0.000 0.212 285 G C 1.282 176.208 174.900 0.042 0.000 1.173 285 G CA -0.166 44.970 45.100 0.061 0.000 0.779 285 G HN 0.260 nan 8.290 nan 0.000 0.540 286 R N -0.456 120.077 120.500 0.056 0.000 2.592 286 R HA 0.275 4.615 4.340 0.000 0.000 0.439 286 R C -0.465 175.868 176.300 0.056 0.000 0.995 286 R CA -0.127 56.000 56.100 0.045 0.000 1.141 286 R CB 1.360 31.684 30.300 0.040 0.000 1.495 286 R HN 0.252 nan 8.270 nan 0.000 0.579 287 V N -4.380 115.563 119.914 0.049 0.000 3.126 287 V HA 0.786 4.906 4.120 0.000 0.000 0.314 287 V C 0.672 176.770 176.094 0.005 0.000 1.138 287 V CA -0.651 61.679 62.300 0.050 0.000 1.034 287 V CB 1.880 33.753 31.823 0.084 0.000 1.075 287 V HN -0.004 nan 8.190 nan 0.000 0.442 288 A N 1.080 123.906 122.820 0.010 0.000 1.975 288 A HA 0.835 5.155 4.320 0.000 0.000 0.215 288 A C 1.159 178.721 177.584 -0.036 0.000 1.170 288 A CA 1.188 53.220 52.037 -0.009 0.000 0.656 288 A CB -0.330 18.672 19.000 0.004 0.000 0.821 288 A HN 2.348 nan 8.150 nan 0.000 0.449 289 A N -2.540 120.254 122.820 -0.044 0.000 2.566 289 A HA 0.702 5.022 4.320 0.000 0.000 0.290 289 A C -0.980 176.559 177.584 -0.075 0.000 1.071 289 A CA 0.012 52.003 52.037 -0.078 0.000 0.658 289 A CB 0.029 19.001 19.000 -0.046 0.000 1.285 289 A HN 1.628 nan 8.150 nan 0.000 0.427 290 A N 0.321 123.082 122.820 -0.099 0.000 2.374 290 A HA 0.747 5.067 4.320 0.000 0.000 0.305 290 A C -1.044 176.551 177.584 0.018 0.000 1.053 290 A CA -0.297 51.752 52.037 0.021 0.000 0.726 290 A CB 0.676 19.571 19.000 -0.175 0.000 1.229 290 A HN 0.837 nan 8.150 nan 0.000 0.431 291 I N 3.735 124.331 120.570 0.043 0.000 2.330 291 I HA 0.486 4.656 4.170 0.000 0.000 0.289 291 I C -0.079 175.995 176.117 -0.072 0.000 1.001 291 I CA -0.349 60.909 61.300 -0.070 0.000 1.193 291 I CB 1.029 39.011 38.000 -0.030 0.000 1.345 291 I HN 0.988 nan 8.210 nan 0.000 0.461 292 H N 3.381 122.468 119.070 0.029 0.000 2.942 292 H HA 0.521 5.077 4.556 0.000 0.000 0.316 292 H C -0.518 174.984 175.328 0.291 0.000 1.323 292 H CA -1.031 55.038 56.048 0.035 0.000 1.144 292 H CB 0.542 30.429 29.762 0.209 0.000 1.866 292 H HN 0.486 nan 8.280 nan 0.000 0.545 293 H N -0.823 118.514 119.070 0.445 0.000 2.548 293 H HA 0.230 4.786 4.556 0.000 0.000 0.366 293 H C -0.724 174.819 175.328 0.358 0.000 1.433 293 H CA -0.455 55.844 56.048 0.419 0.000 1.443 293 H CB 0.116 30.111 29.762 0.389 0.000 1.594 293 H HN 0.756 nan 8.280 nan 0.000 0.608 294 D N 0.228 120.744 120.400 0.194 0.000 2.422 294 D HA 0.238 4.878 4.640 0.000 0.000 0.227 294 D C -0.783 175.447 176.300 -0.116 0.000 1.190 294 D CA -0.151 53.909 54.000 0.101 0.000 0.905 294 D CB -0.153 40.761 40.800 0.189 0.000 1.034 294 D HN 0.692 nan 8.370 nan 0.000 0.507 295 S N 1.826 117.298 115.700 -0.380 0.000 2.536 295 S HA 0.612 5.082 4.470 0.000 0.000 0.271 295 S C 0.917 175.014 174.600 -0.837 0.000 1.134 295 S CA -0.407 57.453 58.200 -0.567 0.000 0.897 295 S CB 1.506 64.292 63.200 -0.691 0.000 1.094 295 S HN 0.270 nan 8.310 nan 0.000 0.473 296 A N 3.149 125.439 122.820 -0.884 0.000 1.873 296 A HA 0.121 4.441 4.320 0.000 0.000 0.218 296 A C 2.066 179.442 177.584 -0.346 0.000 1.193 296 A CA 2.299 53.939 52.037 -0.661 0.000 0.629 296 A CB -1.731 17.127 19.000 -0.238 0.000 0.826 296 A HN 1.435 nan 8.150 nan 0.000 0.447 297 G N -1.377 107.245 108.800 -0.297 0.000 2.453 297 G HA2 -0.149 3.811 3.960 0.000 0.000 0.215 297 G HA3 -0.149 3.811 3.960 0.000 0.000 0.215 297 G C 1.601 176.370 174.900 -0.219 0.000 1.201 297 G CA 1.703 46.670 45.100 -0.221 0.000 0.784 297 G HN 0.444 nan 8.290 nan 0.000 0.545 298 T N 1.116 115.498 114.554 -0.287 0.000 2.777 298 T HA -0.092 4.258 4.350 0.000 0.000 0.266 298 T C 2.650 177.186 174.700 -0.273 0.000 1.040 298 T CA 1.763 63.679 62.100 -0.306 0.000 1.141 298 T CB -0.562 68.048 68.868 -0.430 0.000 0.868 298 T HN 0.315 nan 8.240 nan 0.000 0.444 299 T N 2.317 116.707 114.554 -0.274 0.000 2.759 299 T HA -0.008 4.342 4.350 0.000 0.000 0.269 299 T C 1.897 176.609 174.700 0.020 0.000 1.042 299 T CA 0.831 62.910 62.100 -0.036 0.000 1.140 299 T CB -0.389 68.519 68.868 0.066 0.000 0.864 299 T HN 0.222 nan 8.240 nan 0.000 0.455 300 L N 0.144 121.356 121.223 -0.019 0.000 2.131 300 L HA 0.144 4.484 4.340 0.000 0.000 0.206 300 L C 2.221 179.103 176.870 0.019 0.000 1.087 300 L CA 0.954 55.800 54.840 0.010 0.000 0.767 300 L CB -0.222 41.831 42.059 -0.010 0.000 0.917 300 L HN 0.222 nan 8.230 nan 0.000 0.441 301 L N -0.482 120.745 121.223 0.006 0.000 2.131 301 L HA -0.171 4.169 4.340 0.000 0.000 0.210 301 L C 2.701 179.703 176.870 0.220 0.000 1.092 301 L CA 1.082 55.945 54.840 0.039 0.000 0.759 301 L CB -0.703 41.292 42.059 -0.107 0.000 0.903 301 L HN 0.359 nan 8.230 nan 0.000 0.435 302 A N -0.538 122.446 122.820 0.274 0.000 1.898 302 A HA -0.211 4.109 4.320 0.000 0.000 0.214 302 A C 2.281 179.887 177.584 0.037 0.000 1.183 302 A CA 1.250 53.360 52.037 0.122 0.000 0.622 302 A CB -0.414 18.524 19.000 -0.102 0.000 0.824 302 A HN 0.353 nan 8.150 nan 0.000 0.444 303 M N 0.016 119.644 119.600 0.048 0.000 2.279 303 M HA -0.159 4.321 4.480 0.000 0.000 0.264 303 M C 2.039 178.354 176.300 0.024 0.000 1.062 303 M CA 1.941 57.258 55.300 0.029 0.000 1.099 303 M CB -0.052 32.571 32.600 0.038 0.000 1.394 303 M HN 0.565 nan 8.290 nan 0.000 0.426 304 R N -0.825 119.696 120.500 0.035 0.000 2.317 304 R HA 0.235 4.575 4.340 0.000 0.000 0.208 304 R C 1.307 177.625 176.300 0.029 0.000 0.914 304 R CA 0.798 56.913 56.100 0.025 0.000 1.060 304 R CB -0.180 30.131 30.300 0.019 0.000 1.015 304 R HN 0.243 nan 8.270 nan 0.000 0.498 305 A N 0.907 123.754 122.820 0.045 0.000 2.195 305 A HA 0.332 4.653 4.320 0.000 0.000 0.210 305 A C 1.539 179.129 177.584 0.009 0.000 1.165 305 A CA 0.299 52.365 52.037 0.047 0.000 0.806 305 A CB -0.145 18.920 19.000 0.109 0.000 0.847 305 A HN 0.542 nan 8.150 nan 0.000 0.482 306 G N 0.109 108.907 108.800 -0.002 0.000 2.176 306 G HA2 -0.231 3.729 3.960 0.000 0.000 0.252 306 G HA3 -0.231 3.729 3.960 0.000 0.000 0.252 306 G C 0.160 175.041 174.900 -0.032 0.000 1.024 306 G CA 0.483 45.575 45.100 -0.014 0.000 0.755 306 G HN 1.385 nan 8.290 nan 0.000 0.507 307 I N -2.694 117.840 120.570 -0.060 0.000 2.648 307 I HA 0.828 4.999 4.170 0.000 0.000 0.304 307 I C -2.441 173.627 176.117 -0.082 0.000 1.009 307 I CA -3.308 57.940 61.300 -0.088 0.000 1.114 307 I CB 1.986 39.887 38.000 -0.165 0.000 1.293 307 I HN -0.138 nan 8.210 nan 0.000 0.449 308 P HA 0.238 nan 4.420 nan 0.000 0.274 308 P C -1.602 175.653 177.300 -0.074 0.000 1.231 308 P CA -0.277 62.789 63.100 -0.056 0.000 0.790 308 P CB 0.685 32.359 31.700 -0.044 0.000 0.951 309 Q N 0.794 120.555 119.800 -0.065 0.000 2.416 309 Q HA 0.680 5.020 4.340 0.000 0.000 0.281 309 Q C -1.475 174.452 176.000 -0.122 0.000 1.067 309 Q CA -0.890 54.855 55.803 -0.098 0.000 0.809 309 Q CB 1.641 30.348 28.738 -0.051 0.000 1.418 309 Q HN 0.246 nan 8.270 nan 0.000 0.411 310 I N 1.815 122.277 120.570 -0.181 0.000 2.382 310 I HA 0.382 4.552 4.170 0.000 0.000 0.286 310 I C -0.909 175.068 176.117 -0.233 0.000 1.002 310 I CA -1.119 60.097 61.300 -0.141 0.000 1.135 310 I CB 2.055 40.010 38.000 -0.075 0.000 1.288 310 I HN 0.411 nan 8.210 nan 0.000 0.448 311 V N 7.213 127.035 119.914 -0.153 0.000 2.398 311 V HA 0.310 4.430 4.120 0.000 0.000 0.286 311 V C 0.110 176.214 176.094 0.017 0.000 1.026 311 V CA -0.773 61.459 62.300 -0.112 0.000 0.868 311 V CB 1.911 33.709 31.823 -0.043 0.000 0.982 311 V HN 0.356 nan 8.190 nan 0.000 0.443 312 V N 5.725 125.699 119.914 0.101 0.000 2.408 312 V HA 0.314 4.434 4.120 0.000 0.000 0.267 312 V C 0.690 176.858 176.094 0.123 0.000 1.047 312 V CA -0.412 61.966 62.300 0.131 0.000 0.937 312 V CB 0.923 32.871 31.823 0.208 0.000 0.999 312 V HN 0.877 nan 8.190 nan 0.000 0.472 313 R N 3.978 124.528 120.500 0.083 0.000 2.944 313 R HA 0.297 4.637 4.340 0.000 0.000 0.279 313 R C 1.561 177.912 176.300 0.085 0.000 1.048 313 R CA 1.304 57.450 56.100 0.078 0.000 1.196 313 R CB 0.266 30.597 30.300 0.053 0.000 1.134 313 R HN 0.705 nan 8.270 nan 0.000 0.525 314 R N 0.661 121.210 120.500 0.083 0.000 2.066 314 R HA 0.210 4.550 4.340 0.000 0.000 0.224 314 R C 0.553 176.886 176.300 0.055 0.000 1.122 314 R CA 1.788 57.936 56.100 0.079 0.000 0.974 314 R CB -0.622 29.732 30.300 0.089 0.000 0.871 314 R HN 0.352 nan 8.270 nan 0.000 0.435 325 H N 0.760 119.856 119.070 0.044 0.000 2.428 325 H HA 0.203 4.759 4.556 0.000 0.000 0.296 325 H C 2.166 177.462 175.328 -0.053 0.000 1.062 325 H CA 1.488 57.519 56.048 -0.027 0.000 1.350 325 H CB -0.216 29.604 29.762 0.096 0.000 1.403 325 H HN 0.482 nan 8.280 nan 0.000 0.533 326 A N 1.239 124.109 122.820 0.083 0.000 1.849 326 A HA -0.264 4.056 4.320 0.000 0.000 0.217 326 A C 1.962 179.526 177.584 -0.034 0.000 1.202 326 A CA 2.213 54.272 52.037 0.036 0.000 0.629 326 A CB -0.625 18.402 19.000 0.045 0.000 0.834 326 A HN 0.374 nan 8.150 nan 0.000 0.447 327 D N -0.891 119.458 120.400 -0.086 0.000 2.117 327 D HA -0.131 4.509 4.640 0.000 0.000 0.197 327 D C 2.113 178.314 176.300 -0.164 0.000 0.987 327 D CA 0.925 54.853 54.000 -0.119 0.000 0.829 327 D CB -0.358 40.361 40.800 -0.134 0.000 0.961 327 D HN 0.175 nan 8.370 nan 0.000 0.460 328 R N 0.757 121.089 120.500 -0.280 0.000 2.117 328 R HA -0.109 4.231 4.340 0.000 0.000 0.243 328 R C 2.424 178.654 176.300 -0.116 0.000 1.143 328 R CA 0.416 56.356 56.100 -0.267 0.000 0.968 328 R CB -1.145 28.923 30.300 -0.387 0.000 0.863 328 R HN 0.203 nan 8.270 nan 0.000 0.444 329 V N 0.886 120.761 119.914 -0.065 0.000 2.427 329 V HA -0.169 3.951 4.120 0.000 0.000 0.248 329 V C 2.523 178.596 176.094 -0.036 0.000 1.051 329 V CA 1.604 63.889 62.300 -0.026 0.000 1.048 329 V CB -0.852 30.971 31.823 -0.001 0.000 0.666 329 V HN 0.305 nan 8.190 nan 0.000 0.456 330 A N 0.370 123.163 122.820 -0.046 0.000 1.858 330 A HA -0.244 4.076 4.320 0.000 0.000 0.216 330 A C 2.182 179.742 177.584 -0.040 0.000 1.190 330 A CA 1.974 53.986 52.037 -0.040 0.000 0.617 330 A CB -0.488 18.487 19.000 -0.042 0.000 0.827 330 A HN 0.638 nan 8.150 nan 0.000 0.443 331 E N -0.089 120.079 120.200 -0.054 0.000 2.051 331 E HA -0.138 4.213 4.350 0.000 0.000 0.192 331 E C 1.896 178.473 176.600 -0.038 0.000 0.991 331 E CA 1.123 57.495 56.400 -0.048 0.000 0.799 331 E CB -0.376 29.286 29.700 -0.064 0.000 0.748 331 E HN 0.570 nan 8.360 nan 0.000 0.449 332 L N 0.279 121.478 121.223 -0.040 0.000 2.353 332 L HA -0.066 4.274 4.340 0.000 0.000 0.220 332 L C 1.193 178.050 176.870 -0.021 0.000 1.133 332 L CA 0.718 55.541 54.840 -0.027 0.000 0.798 332 L CB -0.522 41.524 42.059 -0.022 0.000 0.922 332 L HN 0.372 nan 8.230 nan 0.000 0.445 333 G N -0.104 108.682 108.800 -0.024 0.000 2.298 333 G HA2 -0.229 3.732 3.960 0.000 0.000 0.287 333 G HA3 -0.229 3.732 3.960 0.000 0.000 0.287 333 G C 0.486 175.375 174.900 -0.018 0.000 1.075 333 G CA 0.321 45.409 45.100 -0.020 0.000 0.960 333 G HN 0.329 nan 8.290 nan 0.000 0.502 334 V N -3.372 116.531 119.914 -0.019 0.000 3.477 334 V HA 0.759 4.879 4.120 0.000 0.000 0.297 334 V C 1.202 177.282 176.094 -0.023 0.000 1.433 334 V CA 0.938 63.227 62.300 -0.018 0.000 1.052 334 V CB 0.282 32.098 31.823 -0.012 0.000 0.895 334 V HN 1.654 nan 8.190 nan 0.000 0.438 335 G N -0.481 108.303 108.800 -0.026 0.000 2.570 335 G HA2 0.600 4.560 3.960 0.000 0.000 0.310 335 G HA3 0.600 4.560 3.960 0.000 0.000 0.310 335 G C -1.925 172.955 174.900 -0.033 0.000 1.266 335 G CA -0.140 44.939 45.100 -0.034 0.000 0.825 335 G HN 0.235 nan 8.290 nan 0.000 0.483 336 V N 0.108 119.998 119.914 -0.039 0.000 2.760 336 V HA 0.761 4.881 4.120 0.000 0.000 0.309 336 V C 0.280 176.356 176.094 -0.030 0.000 1.077 336 V CA -0.366 61.916 62.300 -0.030 0.000 0.910 336 V CB 1.432 33.241 31.823 -0.023 0.000 1.008 336 V HN 1.434 nan 8.190 nan 0.000 0.424 337 A N 3.634 126.443 122.820 -0.019 0.000 2.304 337 A HA 0.941 5.261 4.320 0.000 0.000 0.301 337 A C -0.435 177.150 177.584 0.002 0.000 1.132 337 A CA -0.454 51.579 52.037 -0.007 0.000 0.819 337 A CB 1.402 20.399 19.000 -0.004 0.000 1.094 337 A HN 1.666 nan 8.150 nan 0.000 0.492 338 V N -0.456 119.466 119.914 0.014 0.000 2.808 338 V HA 0.504 4.624 4.120 0.000 0.000 0.308 338 V C -1.064 175.048 176.094 0.028 0.000 1.099 338 V CA -1.211 61.101 62.300 0.019 0.000 0.920 338 V CB 1.765 33.601 31.823 0.022 0.000 1.014 338 V HN 0.764 nan 8.190 nan 0.000 0.425 339 D N 2.337 122.751 120.400 0.023 0.000 2.399 339 D HA 0.613 5.253 4.640 0.000 0.000 0.241 339 D C 0.477 176.793 176.300 0.025 0.000 1.133 339 D CA 1.102 55.117 54.000 0.025 0.000 0.890 339 D CB 1.933 42.744 40.800 0.019 0.000 1.201 339 D HN 1.092 nan 8.370 nan 0.000 0.432 340 G N 0.392 109.207 108.800 0.026 0.000 2.976 340 G HA2 0.312 4.272 3.960 0.000 0.000 0.276 340 G HA3 0.312 4.272 3.960 0.000 0.000 0.276 340 G C -1.986 172.921 174.900 0.011 0.000 1.207 340 G CA -0.622 44.487 45.100 0.015 0.000 0.803 340 G HN 0.226 nan 8.290 nan 0.000 0.572 341 P HA -0.054 nan 4.420 nan 0.000 0.216 341 P C 0.566 177.834 177.300 -0.053 0.000 1.153 341 P CA 1.132 64.217 63.100 -0.025 0.000 0.858 341 P CB 0.119 31.800 31.700 -0.031 0.000 0.789 342 V N 3.750 123.641 119.914 -0.040 0.000 2.288 342 V HA 0.225 4.345 4.120 0.000 0.000 0.266 342 V C -1.744 174.342 176.094 -0.015 0.000 1.048 342 V CA -1.753 60.522 62.300 -0.042 0.000 0.842 342 V CB 0.445 32.245 31.823 -0.038 0.000 1.064 342 V HN 0.150 nan 8.190 nan 0.000 0.472 343 P HA 0.161 nan 4.420 nan 0.000 0.272 343 P C 0.097 177.404 177.300 0.012 0.000 1.240 343 P CA 0.026 63.133 63.100 0.013 0.000 0.791 343 P CB 0.736 32.454 31.700 0.030 0.000 0.978 344 T N -1.769 112.793 114.554 0.013 0.000 2.909 344 T HA 0.265 4.615 4.350 0.000 0.000 0.289 344 T C 1.630 176.339 174.700 0.016 0.000 1.005 344 T CA -0.701 61.406 62.100 0.012 0.000 1.084 344 T CB 0.024 68.898 68.868 0.010 0.000 0.975 344 T HN 0.260 nan 8.240 nan 0.000 0.509 345 I N 1.408 121.987 120.570 0.015 0.000 2.423 345 I HA -0.101 4.069 4.170 0.000 0.000 0.254 345 I C 2.861 178.987 176.117 0.015 0.000 1.151 345 I CA 1.963 63.274 61.300 0.017 0.000 1.421 345 I CB -1.195 36.815 38.000 0.016 0.000 1.079 345 I HN 0.969 nan 8.210 nan 0.000 0.431 346 D N 1.085 121.492 120.400 0.012 0.000 2.078 346 D HA -0.209 4.431 4.640 0.000 0.000 0.193 346 D C 2.220 178.526 176.300 0.010 0.000 0.990 346 D CA 1.997 56.003 54.000 0.010 0.000 0.827 346 D CB -0.778 40.027 40.800 0.008 0.000 0.975 346 D HN 0.508 nan 8.370 nan 0.000 0.451 347 S N 0.460 116.167 115.700 0.011 0.000 2.365 347 S HA -0.170 4.300 4.470 0.000 0.000 0.225 347 S C 2.261 176.868 174.600 0.012 0.000 1.039 347 S CA 1.655 59.861 58.200 0.010 0.000 1.033 347 S CB -0.758 62.449 63.200 0.012 0.000 0.887 347 S HN 0.561 nan 8.310 nan 0.000 0.447 348 L N 1.334 122.567 121.223 0.017 0.000 2.079 348 L HA -0.090 4.250 4.340 0.000 0.000 0.210 348 L C 2.921 179.800 176.870 0.014 0.000 1.081 348 L CA 1.494 56.346 54.840 0.020 0.000 0.752 348 L CB -0.748 41.330 42.059 0.031 0.000 0.896 348 L HN 0.364 nan 8.230 nan 0.000 0.433 349 S N -0.349 115.359 115.700 0.013 0.000 2.406 349 S HA -0.050 4.420 4.470 0.000 0.000 0.228 349 S C 2.187 176.791 174.600 0.007 0.000 1.020 349 S CA 0.938 59.145 58.200 0.011 0.000 0.965 349 S CB -0.136 63.071 63.200 0.011 0.000 0.798 349 S HN 0.480 nan 8.310 nan 0.000 0.488 350 A N 1.630 124.454 122.820 0.006 0.000 1.898 350 A HA 0.167 4.487 4.320 0.000 0.000 0.216 350 A C 2.300 179.883 177.584 -0.000 0.000 1.181 350 A CA 1.600 53.638 52.037 0.002 0.000 0.620 350 A CB -0.961 18.041 19.000 0.002 0.000 0.819 350 A HN 0.494 nan 8.150 nan 0.000 0.442 351 A N -0.413 122.407 122.820 -0.001 0.000 1.840 351 A HA 0.019 4.339 4.320 0.000 0.000 0.214 351 A C 2.094 179.673 177.584 -0.008 0.000 1.198 351 A CA 1.300 53.333 52.037 -0.006 0.000 0.608 351 A CB -0.761 18.235 19.000 -0.007 0.000 0.839 351 A HN 0.459 nan 8.150 nan 0.000 0.443 352 L N -0.519 120.702 121.223 -0.004 0.000 2.351 352 L HA -0.223 4.117 4.340 0.000 0.000 0.220 352 L C 1.406 178.274 176.870 -0.004 0.000 1.127 352 L CA 1.384 56.221 54.840 -0.004 0.000 0.786 352 L CB -0.279 41.783 42.059 0.004 0.000 0.914 352 L HN 0.396 nan 8.230 nan 0.000 0.443 353 D N -1.772 118.626 120.400 -0.003 0.000 2.259 353 D HA -0.062 4.578 4.640 0.000 0.000 0.216 353 D C 2.075 178.371 176.300 -0.006 0.000 0.961 353 D CA 1.137 55.135 54.000 -0.003 0.000 0.878 353 D CB 0.189 40.989 40.800 -0.001 0.000 1.009 353 D HN 0.179 nan 8.370 nan 0.000 0.490 354 T N 0.801 115.351 114.554 -0.007 0.000 2.701 354 T HA -0.065 4.286 4.350 0.000 0.000 0.263 354 T C 2.036 176.728 174.700 -0.013 0.000 1.040 354 T CA 1.510 63.604 62.100 -0.009 0.000 1.147 354 T CB -0.341 68.520 68.868 -0.010 0.000 0.865 354 T HN 0.130 nan 8.240 nan 0.000 0.426 355 A N 1.361 124.171 122.820 -0.016 0.000 1.892 355 A HA -0.039 4.281 4.320 0.000 0.000 0.218 355 A C 2.061 179.633 177.584 -0.019 0.000 1.188 355 A CA 1.404 53.428 52.037 -0.021 0.000 0.631 355 A CB -0.943 18.041 19.000 -0.028 0.000 0.822 355 A HN 0.508 nan 8.150 nan 0.000 0.447 356 L N -0.244 120.970 121.223 -0.015 0.000 2.645 356 L HA 0.192 4.532 4.340 0.000 0.000 0.235 356 L C 1.147 178.011 176.870 -0.010 0.000 1.150 356 L CA -0.225 54.608 54.840 -0.013 0.000 0.911 356 L CB -0.529 41.525 42.059 -0.008 0.000 1.077 356 L HN 0.406 nan 8.230 nan 0.000 0.438 357 A N 0.913 123.726 122.820 -0.011 0.000 2.407 357 A HA 0.262 4.582 4.320 0.000 0.000 0.248 357 A C -1.053 176.525 177.584 -0.009 0.000 1.082 357 A CA -1.084 50.947 52.037 -0.009 0.000 0.785 357 A CB -0.078 18.917 19.000 -0.009 0.000 1.020 357 A HN 0.026 nan 8.150 nan 0.000 0.489 358 P HA -0.239 nan 4.420 nan 0.000 0.218 358 P C 1.008 178.303 177.300 -0.009 0.000 1.146 358 P CA 1.682 64.777 63.100 -0.008 0.000 0.813 358 P CB 0.240 31.936 31.700 -0.007 0.000 0.778 359 E N -0.111 120.084 120.200 -0.009 0.000 2.015 359 E HA -0.148 4.203 4.350 0.000 0.000 0.191 359 E C 2.103 178.696 176.600 -0.011 0.000 0.991 359 E CA 1.053 57.447 56.400 -0.009 0.000 0.802 359 E CB -0.254 29.441 29.700 -0.009 0.000 0.759 359 E HN -0.009 nan 8.360 nan 0.000 0.447 360 I N 1.323 121.886 120.570 -0.013 0.000 2.179 360 I HA -0.239 3.931 4.170 0.000 0.000 0.242 360 I C 2.510 178.617 176.117 -0.016 0.000 1.088 360 I CA 1.349 62.640 61.300 -0.015 0.000 1.357 360 I CB -1.328 36.661 38.000 -0.018 0.000 1.051 360 I HN 0.208 nan 8.210 nan 0.000 0.409 361 R N 0.762 121.253 120.500 -0.016 0.000 2.170 361 R HA -0.180 4.160 4.340 0.000 0.000 0.242 361 R C 2.247 178.539 176.300 -0.014 0.000 1.145 361 R CA 1.522 57.612 56.100 -0.017 0.000 0.984 361 R CB -0.379 29.912 30.300 -0.014 0.000 0.869 361 R HN 0.431 nan 8.270 nan 0.000 0.455 362 A N 1.393 124.206 122.820 -0.012 0.000 1.826 362 A HA -0.171 4.149 4.320 0.000 0.000 0.214 362 A C 2.129 179.707 177.584 -0.010 0.000 1.212 362 A CA 1.231 53.262 52.037 -0.010 0.000 0.605 362 A CB -0.518 18.476 19.000 -0.009 0.000 0.861 362 A HN 0.247 nan 8.150 nan 0.000 0.447 363 R N 0.103 120.597 120.500 -0.010 0.000 2.170 363 R HA -0.118 4.222 4.340 0.000 0.000 0.242 363 R C 1.980 178.274 176.300 -0.010 0.000 1.145 363 R CA 1.839 57.933 56.100 -0.010 0.000 0.984 363 R CB -0.516 29.778 30.300 -0.011 0.000 0.869 363 R HN 0.417 nan 8.270 nan 0.000 0.455 364 A N -0.049 122.763 122.820 -0.013 0.000 1.858 364 A HA -0.148 4.172 4.320 0.000 0.000 0.216 364 A C 2.175 179.752 177.584 -0.012 0.000 1.190 364 A CA 1.910 53.938 52.037 -0.015 0.000 0.617 364 A CB -1.057 17.930 19.000 -0.022 0.000 0.827 364 A HN 0.611 nan 8.150 nan 0.000 0.443 365 T N -3.612 110.935 114.554 -0.011 0.000 3.118 365 T HA 0.021 4.371 4.350 0.000 0.000 0.260 365 T C 1.540 176.237 174.700 -0.006 0.000 1.139 365 T CA 1.463 63.558 62.100 -0.009 0.000 1.085 365 T CB -0.173 68.690 68.868 -0.009 0.000 0.934 365 T HN 0.307 nan 8.240 nan 0.000 0.518 366 T N 1.800 116.350 114.554 -0.006 0.000 2.866 366 T HA 0.062 4.412 4.350 0.000 0.000 0.250 366 T C 2.051 176.749 174.700 -0.004 0.000 1.033 366 T CA 0.665 62.762 62.100 -0.005 0.000 1.145 366 T CB -0.363 68.502 68.868 -0.006 0.000 0.866 366 T HN 0.199 nan 8.240 nan 0.000 0.434 367 V N 2.175 122.087 119.914 -0.004 0.000 3.026 367 V HA -0.113 4.007 4.120 0.000 0.000 0.265 367 V C 2.670 178.765 176.094 0.002 0.000 1.121 367 V CA 1.293 63.593 62.300 -0.001 0.000 1.142 367 V CB -1.240 30.583 31.823 -0.001 0.000 0.730 367 V HN 0.486 nan 8.190 nan 0.000 0.503 368 A N -0.162 122.658 122.820 0.001 0.000 1.930 368 A HA -0.201 4.119 4.320 0.000 0.000 0.217 368 A C 1.999 179.584 177.584 0.002 0.000 1.175 368 A CA 1.737 53.776 52.037 0.003 0.000 0.627 368 A CB -0.355 18.646 19.000 0.002 0.000 0.815 368 A HN 0.538 nan 8.150 nan 0.000 0.443 369 D N -0.605 119.795 120.400 -0.000 0.000 2.323 369 D HA -0.065 4.575 4.640 0.000 0.000 0.209 369 D C 1.820 178.119 176.300 -0.001 0.000 0.973 369 D CA 1.533 55.532 54.000 -0.002 0.000 0.874 369 D CB -0.202 40.596 40.800 -0.003 0.000 0.930 369 D HN 0.616 nan 8.370 nan 0.000 0.521 370 T N -1.178 113.376 114.554 -0.000 0.000 3.148 370 T HA 0.029 4.380 4.350 0.000 0.000 0.253 370 T C 0.928 175.629 174.700 0.002 0.000 1.134 370 T CA -0.185 61.915 62.100 0.000 0.000 1.051 370 T CB -0.074 68.794 68.868 0.001 0.000 0.959 370 T HN -0.125 nan 8.240 nan 0.000 0.525 371 I N 3.170 123.742 120.570 0.003 0.000 2.352 371 I HA 0.319 4.489 4.170 0.000 0.000 0.290 371 I C 0.714 176.833 176.117 0.003 0.000 1.036 371 I CA -0.634 60.670 61.300 0.006 0.000 1.336 371 I CB 0.579 38.585 38.000 0.009 0.000 1.407 371 I HN 0.213 nan 8.210 nan 0.000 0.497 372 R N 4.820 125.322 120.500 0.004 0.000 2.590 372 R HA 0.314 4.654 4.340 0.000 0.000 0.274 372 R C 0.411 176.713 176.300 0.003 0.000 1.061 372 R CA -0.110 55.990 56.100 0.001 0.000 1.081 372 R CB 0.665 30.966 30.300 0.001 0.000 0.984 372 R HN 0.753 nan 8.270 nan 0.000 0.448 373 A N 1.932 124.750 122.820 -0.003 0.000 2.589 373 A HA 0.023 4.344 4.320 0.000 0.000 0.283 373 A C 0.339 177.916 177.584 -0.012 0.000 1.187 373 A CA -0.313 51.721 52.037 -0.004 0.000 0.957 373 A CB 0.199 19.194 19.000 -0.009 0.000 1.175 373 A HN 0.736 nan 8.150 nan 0.000 0.532 374 D N -1.047 119.344 120.400 -0.015 0.000 2.463 374 D HA 0.134 4.774 4.640 0.000 0.000 0.224 374 D C 1.240 177.519 176.300 -0.036 0.000 1.174 374 D CA 0.523 54.502 54.000 -0.034 0.000 0.829 374 D CB -0.482 40.292 40.800 -0.042 0.000 0.993 374 D HN 0.122 nan 8.370 nan 0.000 0.497 375 G N 1.630 110.436 108.800 0.009 0.000 2.513 375 G HA2 -0.371 3.589 3.960 0.000 0.000 0.219 375 G HA3 -0.371 3.589 3.960 0.000 0.000 0.219 375 G C 1.618 176.489 174.900 -0.048 0.000 1.160 375 G CA 2.105 47.252 45.100 0.078 0.000 0.767 375 G HN 0.468 nan 8.290 nan 0.000 0.571 376 T N -2.613 111.846 114.554 -0.159 0.000 2.951 376 T HA -0.012 4.338 4.350 0.000 0.000 0.268 376 T C 2.263 176.760 174.700 -0.337 0.000 1.073 376 T CA 1.898 63.745 62.100 -0.421 0.000 1.134 376 T CB -0.393 68.300 68.868 -0.291 0.000 0.884 376 T HN 0.150 nan 8.240 nan 0.000 0.479 377 T N 1.666 116.098 114.554 -0.203 0.000 2.812 377 T HA 0.024 4.374 4.350 0.000 0.000 0.264 377 T C 2.076 176.669 174.700 -0.178 0.000 1.042 377 T CA 0.990 62.989 62.100 -0.168 0.000 1.140 377 T CB -0.450 68.347 68.868 -0.118 0.000 0.870 377 T HN 0.236 nan 8.240 nan 0.000 0.445 378 V N 1.685 121.495 119.914 -0.173 0.000 2.343 378 V HA -0.158 3.962 4.120 0.000 0.000 0.247 378 V C 2.821 178.763 176.094 -0.253 0.000 1.051 378 V CA 1.742 63.938 62.300 -0.173 0.000 1.036 378 V CB -1.071 30.671 31.823 -0.135 0.000 0.654 378 V HN 0.507 nan 8.190 nan 0.000 0.451 379 A N -0.108 122.501 122.820 -0.352 0.000 1.898 379 A HA -0.070 4.250 4.320 0.000 0.000 0.216 379 A C 2.443 179.845 177.584 -0.304 0.000 1.181 379 A CA 1.924 53.669 52.037 -0.487 0.000 0.620 379 A CB -0.775 17.753 19.000 -0.786 0.000 0.819 379 A HN 0.552 nan 8.150 nan 0.000 0.442 380 A N -0.472 122.186 122.820 -0.270 0.000 1.865 380 A HA -0.266 4.055 4.320 0.000 0.000 0.217 380 A C 2.112 179.673 177.584 -0.037 0.000 1.191 380 A CA 1.843 53.795 52.037 -0.141 0.000 0.623 380 A CB -0.686 18.226 19.000 -0.147 0.000 0.826 380 A HN 0.643 nan 8.150 nan 0.000 0.444 381 Q N -0.739 119.017 119.800 -0.073 0.000 2.224 381 Q HA 0.007 4.347 4.340 0.000 0.000 0.203 381 Q C 1.947 177.976 176.000 0.048 0.000 0.970 381 Q CA 1.034 56.821 55.803 -0.027 0.000 0.865 381 Q CB -0.245 28.435 28.738 -0.096 0.000 0.922 381 Q HN 0.678 nan 8.270 nan 0.000 0.445 382 L N -0.117 121.096 121.223 -0.016 0.000 2.156 382 L HA -0.135 4.205 4.340 0.000 0.000 0.208 382 L C 2.024 179.011 176.870 0.194 0.000 1.095 382 L CA 0.728 55.591 54.840 0.038 0.000 0.770 382 L CB -0.105 41.850 42.059 -0.172 0.000 0.914 382 L HN 0.249 nan 8.230 nan 0.000 0.439 383 L N -1.767 119.572 121.223 0.195 0.000 2.156 383 L HA -0.183 4.157 4.340 0.000 0.000 0.208 383 L C 2.417 179.376 176.870 0.149 0.000 1.095 383 L CA 0.903 55.864 54.840 0.202 0.000 0.770 383 L CB -0.326 41.821 42.059 0.147 0.000 0.914 383 L HN 0.201 nan 8.230 nan 0.000 0.439 384 F N 1.279 121.241 119.950 0.020 0.000 2.113 384 F HA -0.230 4.297 4.527 0.000 0.000 0.297 384 F C 2.255 178.066 175.800 0.019 0.000 1.103 384 F CA 1.671 59.675 58.000 0.007 0.000 1.248 384 F CB -0.141 38.852 39.000 -0.013 0.000 0.999 384 F HN 0.114 nan 8.300 nan 0.000 0.475 385 D N 0.475 121.058 120.400 0.305 0.000 2.178 385 D HA -0.148 4.492 4.640 0.000 0.000 0.201 385 D C 2.306 178.660 176.300 0.090 0.000 0.980 385 D CA 1.266 55.384 54.000 0.196 0.000 0.842 385 D CB -0.501 40.400 40.800 0.168 0.000 0.948 385 D HN 0.416 nan 8.370 nan 0.000 0.472 386 A N 0.864 123.739 122.820 0.093 0.000 1.855 386 A HA -0.109 4.211 4.320 0.000 0.000 0.215 386 A C 2.554 180.139 177.584 0.002 0.000 1.191 386 A CA 0.942 53.019 52.037 0.068 0.000 0.613 386 A CB -0.852 18.209 19.000 0.101 0.000 0.829 386 A HN 0.113 nan 8.150 nan 0.000 0.442 387 V N 0.261 120.148 119.914 -0.046 0.000 2.380 387 V HA -0.259 3.861 4.120 0.000 0.000 0.251 387 V C 2.777 178.794 176.094 -0.127 0.000 1.063 387 V CA 2.402 64.640 62.300 -0.103 0.000 1.055 387 V CB -0.692 31.026 31.823 -0.175 0.000 0.657 387 V HN 0.583 nan 8.190 nan 0.000 0.455 388 S N -0.469 115.139 115.700 -0.152 0.000 2.317 388 S HA -0.048 4.422 4.470 0.000 0.000 0.212 388 S C 1.755 176.330 174.600 -0.042 0.000 1.030 388 S CA 0.996 59.125 58.200 -0.119 0.000 0.970 388 S CB -0.347 62.785 63.200 -0.113 0.000 0.928 388 S HN 0.302 nan 8.310 nan 0.000 0.451 389 L N 2.019 123.237 121.223 -0.008 0.000 1.941 389 L HA -0.130 4.210 4.340 0.000 0.000 0.224 389 L C 1.391 178.264 176.870 0.006 0.000 1.081 389 L CA 1.675 56.523 54.840 0.012 0.000 0.784 389 L CB -1.189 40.889 42.059 0.032 0.000 0.894 389 L HN 0.345 nan 8.230 nan 0.000 0.436 390 E N 0.000 120.205 120.200 0.008 0.000 2.725 390 E HA 0.000 4.350 4.350 0.000 0.000 0.291 390 E CA 0.000 56.405 56.400 0.008 0.000 0.976 390 E CB 0.000 29.707 29.700 0.012 0.000 0.812 390 E HN 0.000 nan 8.360 nan 0.000 0.440