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 3m6k_1_A DATA FIRST_RESID 4 DATA SEQUENCE VYDAEFVGSE REFEEERETF LKGVKAYDGV LATRYLMERS SSAKXDEELL DATA SEQUENCE ELHQNFILLT GSYACSIDPT EDRYQNVIVR GVNFDERVQR LSTGGSPARY DATA SEQUENCE AIVYRRGWRA IAKALDIDEE DVPAIEVRAV KRNPLQPALY RILVRYGRVD DATA SEQUENCE LMPVTVDEVP PEMAGEFERL IERYDVPIDE KEERILEILR ENPWTPHDEI DATA SEQUENCE ARRLGLSVSE VEGEKDPESS GIYSLWSRVV VNIEYDERTA KRHVKRRDRL DATA SEQUENCE LEELYEHLEE LSERYLRHPL TRRWIVEHKR DIMRRYLEQR IVECALKLQD DATA SEQUENCE RYGIREDVAL cLARAFDGSI SMIATTPYRT LKDVcPDLTL EEAKSVNRTL DATA SEQUENCE ATLIDEHGLS PDAADELIEH F 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 175.869 176.094 -0.375 0.000 1.182 4 V CA 0.000 62.189 62.300 -0.186 0.000 1.235 4 V CB 0.000 31.749 31.823 -0.124 0.000 1.184 5 Y N 3.620 123.837 120.300 -0.139 0.000 2.350 5 Y HA 0.871 5.422 4.550 0.001 0.000 0.338 5 Y C -0.084 175.736 175.900 -0.134 0.000 0.961 5 Y CA -0.404 57.594 58.100 -0.171 0.000 1.100 5 Y CB 1.998 40.334 38.460 -0.208 0.000 1.179 5 Y HN 0.734 nan 8.280 nan 0.000 0.454 6 D N 1.295 121.690 120.400 -0.008 0.000 2.648 6 D HA 0.776 5.416 4.640 0.001 0.000 0.244 6 D C -1.712 174.583 176.300 -0.007 0.000 1.244 6 D CA -0.426 53.570 54.000 -0.007 0.000 0.772 6 D CB 2.263 43.047 40.800 -0.025 0.000 1.379 6 D HN 0.655 nan 8.370 nan 0.000 0.428 7 A N 1.417 124.262 122.820 0.040 0.000 2.580 7 A HA 0.518 4.839 4.320 0.001 0.000 0.301 7 A C -1.288 176.387 177.584 0.152 0.000 1.054 7 A CA -0.775 51.317 52.037 0.092 0.000 0.751 7 A CB 0.935 20.002 19.000 0.111 0.000 1.275 7 A HN 0.432 nan 8.150 nan 0.000 0.403 8 E N 1.513 121.805 120.200 0.153 0.000 2.202 8 E HA 0.658 5.008 4.350 0.001 0.000 0.272 8 E C -1.189 175.541 176.600 0.217 0.000 0.951 8 E CA -0.671 55.826 56.400 0.162 0.000 0.813 8 E CB 1.773 31.520 29.700 0.078 0.000 1.151 8 E HN 0.550 nan 8.360 nan 0.000 0.398 9 F N 3.443 123.432 119.950 0.064 0.000 2.444 9 F HA 0.163 4.690 4.527 0.001 0.000 0.360 9 F C 0.379 176.134 175.800 -0.076 0.000 1.106 9 F CA -0.250 57.727 58.000 -0.038 0.000 1.170 9 F CB 1.427 40.442 39.000 0.025 0.000 1.113 9 F HN 0.391 nan 8.300 nan 0.000 0.521 10 V N 6.407 125.967 119.914 -0.590 0.000 3.643 10 V HA 0.288 4.408 4.120 0.001 0.000 0.280 10 V C 1.348 177.124 176.094 -0.531 0.000 1.351 10 V CA 0.828 62.891 62.300 -0.395 0.000 1.073 10 V CB -0.616 31.066 31.823 -0.235 0.000 0.863 10 V HN 0.866 nan 8.190 nan 0.000 0.436 11 G N 0.793 108.911 108.800 -1.136 0.000 2.527 11 G HA2 0.242 4.202 3.960 0.001 0.000 0.279 11 G HA3 0.242 4.202 3.960 0.001 0.000 0.279 11 G C 0.364 175.171 174.900 -0.155 0.000 1.374 11 G CA 0.503 45.170 45.100 -0.721 0.000 1.053 11 G HN 0.664 nan 8.290 nan 0.000 0.539 12 S N -1.936 113.819 115.700 0.092 0.000 2.738 12 S HA 0.308 4.779 4.470 0.001 0.000 0.284 12 S C 1.151 175.931 174.600 0.299 0.000 1.146 12 S CA 0.384 58.677 58.200 0.155 0.000 0.997 12 S CB 1.767 65.018 63.200 0.085 0.000 1.081 12 S HN 0.612 nan 8.310 nan 0.000 0.553 13 E N 0.772 121.073 120.200 0.167 0.000 2.072 13 E HA -0.124 4.226 4.350 0.001 0.000 0.191 13 E C 2.197 178.904 176.600 0.179 0.000 0.985 13 E CA 1.519 58.008 56.400 0.148 0.000 0.801 13 E CB -0.295 29.444 29.700 0.066 0.000 0.750 13 E HN 0.724 nan 8.360 nan 0.000 0.452 14 R N 0.395 120.977 120.500 0.137 0.000 2.091 14 R HA -0.161 4.180 4.340 0.001 0.000 0.238 14 R C 2.070 178.455 176.300 0.143 0.000 1.136 14 R CA 1.993 58.162 56.100 0.116 0.000 0.959 14 R CB -0.131 30.222 30.300 0.088 0.000 0.856 14 R HN 0.251 nan 8.270 nan 0.000 0.437 15 E N -0.630 119.695 120.200 0.208 0.000 2.106 15 E HA -0.185 4.165 4.350 0.001 0.000 0.192 15 E C 1.666 178.442 176.600 0.293 0.000 0.984 15 E CA 1.020 57.584 56.400 0.272 0.000 0.806 15 E CB -0.207 29.683 29.700 0.317 0.000 0.750 15 E HN 0.279 nan 8.360 nan 0.000 0.458 16 F N 2.939 122.896 119.950 0.011 0.000 2.069 16 F HA -0.231 4.296 4.527 0.001 0.000 0.298 16 F C 2.346 177.975 175.800 -0.286 0.000 1.113 16 F CA 2.012 59.669 58.000 -0.571 0.000 1.214 16 F CB -0.142 38.535 39.000 -0.539 0.000 0.978 16 F HN -0.014 nan 8.300 nan 0.000 0.474 17 E N -0.556 119.571 120.200 -0.122 0.000 2.358 17 E HA -0.154 4.196 4.350 0.001 0.000 0.195 17 E C 1.803 178.344 176.600 -0.098 0.000 1.010 17 E CA 1.022 57.323 56.400 -0.165 0.000 0.856 17 E CB -0.600 29.086 29.700 -0.023 0.000 0.795 17 E HN 0.598 nan 8.360 nan 0.000 0.504 18 E N 0.790 120.974 120.200 -0.027 0.000 2.046 18 E HA -0.141 4.209 4.350 0.001 0.000 0.190 18 E C 1.963 178.579 176.600 0.027 0.000 0.982 18 E CA 0.789 57.206 56.400 0.027 0.000 0.800 18 E CB 0.179 29.927 29.700 0.081 0.000 0.756 18 E HN 0.220 nan 8.360 nan 0.000 0.449 19 E N 0.839 121.046 120.200 0.012 0.000 2.023 19 E HA -0.204 4.146 4.350 0.001 0.000 0.196 19 E C 2.091 178.697 176.600 0.010 0.000 1.003 19 E CA 1.078 57.520 56.400 0.070 0.000 0.809 19 E CB -0.345 29.412 29.700 0.095 0.000 0.755 19 E HN 0.192 nan 8.360 nan 0.000 0.449 20 R N 0.459 120.829 120.500 -0.217 0.000 2.113 20 R HA -0.218 4.122 4.340 0.001 0.000 0.244 20 R C 2.372 178.644 176.300 -0.046 0.000 1.142 20 R CA 1.751 57.731 56.100 -0.200 0.000 0.953 20 R CB -0.293 29.762 30.300 -0.409 0.000 0.860 20 R HN 0.104 nan 8.270 nan 0.000 0.438 21 E N -0.120 120.047 120.200 -0.054 0.000 2.072 21 E HA -0.115 4.236 4.350 0.001 0.000 0.191 21 E C 1.752 178.351 176.600 -0.001 0.000 0.985 21 E CA 1.790 58.177 56.400 -0.022 0.000 0.801 21 E CB -0.110 29.585 29.700 -0.007 0.000 0.750 21 E HN 0.183 nan 8.360 nan 0.000 0.452 22 T N 0.056 114.646 114.554 0.061 0.000 2.777 22 T HA -0.109 4.242 4.350 0.001 0.000 0.266 22 T C 1.493 176.219 174.700 0.045 0.000 1.040 22 T CA 1.219 63.381 62.100 0.103 0.000 1.141 22 T CB -0.512 68.466 68.868 0.185 0.000 0.868 22 T HN 0.198 nan 8.240 nan 0.000 0.444 23 F N 1.529 121.462 119.950 -0.029 0.000 2.075 23 F HA -0.031 4.496 4.527 0.001 0.000 0.297 23 F C 2.028 177.767 175.800 -0.103 0.000 1.113 23 F CA 1.208 59.184 58.000 -0.040 0.000 1.218 23 F CB -0.395 38.592 39.000 -0.022 0.000 0.984 23 F HN 0.029 nan 8.300 nan 0.000 0.472 24 L N -0.015 121.269 121.223 0.102 0.000 2.013 24 L HA -0.287 4.054 4.340 0.001 0.000 0.212 24 L C 2.553 179.315 176.870 -0.180 0.000 1.073 24 L CA 1.348 56.183 54.840 -0.008 0.000 0.753 24 L CB -0.772 41.279 42.059 -0.013 0.000 0.890 24 L HN 0.045 nan 8.230 nan 0.000 0.432 25 K N 0.207 120.416 120.400 -0.318 0.000 2.057 25 K HA -0.109 4.211 4.320 0.001 0.000 0.207 25 K C 2.096 178.281 176.600 -0.692 0.000 1.049 25 K CA 1.446 57.360 56.287 -0.620 0.000 0.931 25 K CB -0.843 30.995 32.500 -1.104 0.000 0.714 25 K HN 0.418 nan 8.250 nan 0.000 0.440 26 G N 0.994 109.452 108.800 -0.571 0.000 2.418 26 G HA2 -0.208 3.752 3.960 0.001 0.000 0.217 26 G HA3 -0.208 3.752 3.960 0.001 0.000 0.217 26 G C 1.741 176.493 174.900 -0.248 0.000 1.158 26 G CA 0.746 45.668 45.100 -0.296 0.000 0.771 26 G HN 0.123 nan 8.290 nan 0.000 0.545 27 V N 0.834 120.542 119.914 -0.344 0.000 2.332 27 V HA -0.209 3.911 4.120 0.001 0.000 0.248 27 V C 2.733 178.783 176.094 -0.074 0.000 1.055 27 V CA 2.472 64.637 62.300 -0.225 0.000 1.038 27 V CB -0.386 31.335 31.823 -0.170 0.000 0.651 27 V HN 0.487 nan 8.190 nan 0.000 0.450 28 K N -0.034 120.327 120.400 -0.064 0.000 2.057 28 K HA -0.177 4.143 4.320 0.001 0.000 0.207 28 K C 2.170 178.876 176.600 0.177 0.000 1.049 28 K CA 1.567 57.883 56.287 0.048 0.000 0.931 28 K CB -0.359 32.147 32.500 0.010 0.000 0.714 28 K HN 0.432 nan 8.250 nan 0.000 0.440 29 A N 0.242 123.151 122.820 0.148 0.000 1.877 29 A HA -0.207 4.113 4.320 0.001 0.000 0.216 29 A C 2.088 179.743 177.584 0.120 0.000 1.186 29 A CA 1.536 53.730 52.037 0.262 0.000 0.620 29 A CB -0.924 18.270 19.000 0.324 0.000 0.822 29 A HN 0.594 nan 8.150 nan 0.000 0.443 30 Y N 1.192 121.452 120.300 -0.065 0.000 2.314 30 Y HA -0.120 4.431 4.550 0.001 0.000 0.293 30 Y C 1.612 177.415 175.900 -0.162 0.000 1.129 30 Y CA 1.420 59.448 58.100 -0.120 0.000 1.201 30 Y CB -0.228 38.140 38.460 -0.152 0.000 0.999 30 Y HN 0.362 nan 8.280 nan 0.000 0.541 31 D N -0.421 119.862 120.400 -0.196 0.000 2.149 31 D HA -0.160 4.480 4.640 0.001 0.000 0.198 31 D C 2.375 178.427 176.300 -0.413 0.000 0.990 31 D CA 1.516 55.372 54.000 -0.240 0.000 0.839 31 D CB -0.832 39.945 40.800 -0.038 0.000 0.948 31 D HN 0.511 nan 8.370 nan 0.000 0.460 32 G N 0.467 108.838 108.800 -0.715 0.000 2.422 32 G HA2 -0.187 3.774 3.960 0.001 0.000 0.218 32 G HA3 -0.187 3.774 3.960 0.001 0.000 0.218 32 G C 1.820 175.920 174.900 -1.332 0.000 1.146 32 G CA 0.758 44.755 45.100 -1.839 0.000 0.769 32 G HN 0.256 nan 8.290 nan 0.000 0.547 33 V N 0.989 120.454 119.914 -0.748 0.000 2.295 33 V HA -0.137 3.984 4.120 0.001 0.000 0.246 33 V C 2.897 178.833 176.094 -0.264 0.000 1.049 33 V CA 1.489 63.531 62.300 -0.431 0.000 1.024 33 V CB -0.532 31.078 31.823 -0.356 0.000 0.648 33 V HN 0.334 nan 8.190 nan 0.000 0.447 34 L N 0.293 121.291 121.223 -0.375 0.000 2.017 34 L HA -0.143 4.198 4.340 0.001 0.000 0.208 34 L C 2.774 179.699 176.870 0.090 0.000 1.073 34 L CA 1.665 56.464 54.840 -0.068 0.000 0.745 34 L CB -0.880 41.110 42.059 -0.115 0.000 0.894 34 L HN 0.338 nan 8.230 nan 0.000 0.432 35 A N 0.284 123.070 122.820 -0.057 0.000 1.902 35 A HA -0.234 4.086 4.320 0.001 0.000 0.217 35 A C 2.478 180.109 177.584 0.079 0.000 1.181 35 A CA 2.419 54.477 52.037 0.035 0.000 0.623 35 A CB -1.108 17.866 19.000 -0.043 0.000 0.818 35 A HN 0.539 nan 8.150 nan 0.000 0.443 36 T N -1.964 112.594 114.554 0.006 0.000 2.821 36 T HA -0.184 4.166 4.350 0.001 0.000 0.267 36 T C 1.989 176.705 174.700 0.026 0.000 1.046 36 T CA 1.409 63.555 62.100 0.076 0.000 1.139 36 T CB -0.354 68.660 68.868 0.242 0.000 0.871 36 T HN 0.529 nan 8.240 nan 0.000 0.454 37 R N -0.428 120.105 120.500 0.054 0.000 2.075 37 R HA -0.091 4.249 4.340 0.001 0.000 0.232 37 R C 2.356 178.701 176.300 0.075 0.000 1.126 37 R CA 1.227 57.270 56.100 -0.095 0.000 0.963 37 R CB -0.662 29.505 30.300 -0.222 0.000 0.858 37 R HN 0.585 nan 8.270 nan 0.000 0.435 38 Y N 0.900 121.305 120.300 0.176 0.000 2.151 38 Y HA -0.269 4.281 4.550 0.001 0.000 0.284 38 Y C 1.907 177.802 175.900 -0.010 0.000 1.166 38 Y CA 1.841 60.033 58.100 0.153 0.000 1.163 38 Y CB -0.108 38.429 38.460 0.129 0.000 0.974 38 Y HN 0.099 nan 8.280 nan 0.000 0.511 39 L N -0.492 120.654 121.223 -0.128 0.000 2.056 39 L HA -0.272 4.068 4.340 0.001 0.000 0.207 39 L C 2.480 179.091 176.870 -0.431 0.000 1.078 39 L CA 1.443 56.088 54.840 -0.325 0.000 0.749 39 L CB -0.366 41.554 42.059 -0.232 0.000 0.901 39 L HN 0.372 nan 8.230 nan 0.000 0.433 40 M N -0.344 119.056 119.600 -0.334 0.000 2.149 40 M HA -0.219 4.262 4.480 0.001 0.000 0.261 40 M C 1.446 177.568 176.300 -0.296 0.000 1.064 40 M CA 1.626 56.720 55.300 -0.342 0.000 1.102 40 M CB -0.609 31.801 32.600 -0.317 0.000 1.369 40 M HN 0.325 nan 8.290 nan 0.000 0.408 41 E N 0.417 120.469 120.200 -0.246 0.000 2.311 41 E HA 0.032 4.382 4.350 0.001 0.000 0.198 41 E C 0.952 177.418 176.600 -0.222 0.000 1.115 41 E CA -0.083 56.206 56.400 -0.185 0.000 1.140 41 E CB 0.016 29.665 29.700 -0.085 0.000 1.204 41 E HN 0.470 nan 8.360 nan 0.000 0.446 42 R N 0.705 121.029 120.500 -0.293 0.000 2.476 42 R HA 0.133 4.473 4.340 0.001 0.000 0.276 42 R C -0.276 175.916 176.300 -0.179 0.000 0.941 42 R CA 0.424 56.368 56.100 -0.259 0.000 1.088 42 R CB 1.098 31.189 30.300 -0.350 0.000 1.216 42 R HN 0.310 nan 8.270 nan 0.000 0.533 43 S N -1.741 113.849 115.700 -0.184 0.000 2.597 43 S HA 0.019 4.489 4.470 0.001 0.000 0.274 43 S C 0.609 175.144 174.600 -0.109 0.000 1.132 43 S CA -0.344 57.794 58.200 -0.104 0.000 0.835 43 S CB 1.258 64.436 63.200 -0.037 0.000 1.092 43 S HN 0.023 nan 8.310 nan 0.000 0.457 44 S N 1.535 117.194 115.700 -0.068 0.000 2.399 44 S HA -0.080 4.391 4.470 0.001 0.000 0.231 44 S C 1.731 176.304 174.600 -0.045 0.000 1.022 44 S CA 1.621 59.784 58.200 -0.062 0.000 0.983 44 S CB -1.045 62.129 63.200 -0.043 0.000 0.803 44 S HN 0.793 nan 8.310 nan 0.000 0.480 45 S N 1.978 117.672 115.700 -0.011 0.000 2.419 45 S HA 0.070 4.540 4.470 0.001 0.000 0.235 45 S C 2.188 176.831 174.600 0.072 0.000 1.019 45 S CA 1.028 59.251 58.200 0.038 0.000 0.982 45 S CB -0.713 62.531 63.200 0.073 0.000 0.789 45 S HN 0.816 nan 8.310 nan 0.000 0.490 46 A N 1.350 124.152 122.820 -0.029 0.000 1.897 46 A HA 0.037 4.357 4.320 0.001 0.000 0.215 46 A C 1.264 178.731 177.584 -0.194 0.000 1.181 46 A CA 0.800 52.683 52.037 -0.257 0.000 0.620 46 A CB -0.161 18.403 19.000 -0.727 0.000 0.821 46 A HN 0.416 nan 8.150 nan 0.000 0.443 50 E N 1.824 122.023 120.200 -0.001 0.000 2.299 50 E HA -0.047 4.303 4.350 0.001 0.000 0.193 50 E C 1.308 177.909 176.600 0.001 0.000 0.998 50 E CA 0.319 56.711 56.400 -0.014 0.000 0.851 50 E CB 0.655 30.346 29.700 -0.014 0.000 0.795 50 E HN 0.591 nan 8.360 nan 0.000 0.492 51 E N 0.895 121.109 120.200 0.023 0.000 2.051 51 E HA -0.219 4.132 4.350 0.001 0.000 0.192 51 E C 2.030 178.627 176.600 -0.004 0.000 0.991 51 E CA 0.713 57.138 56.400 0.041 0.000 0.799 51 E CB 0.055 29.803 29.700 0.080 0.000 0.748 51 E HN 0.115 nan 8.360 nan 0.000 0.449 52 L N 1.089 122.310 121.223 -0.003 0.000 1.970 52 L HA -0.185 4.155 4.340 0.001 0.000 0.212 52 L C 2.360 179.214 176.870 -0.027 0.000 1.071 52 L CA 1.631 56.450 54.840 -0.034 0.000 0.751 52 L CB -1.116 40.920 42.059 -0.037 0.000 0.889 52 L HN 0.315 nan 8.230 nan 0.000 0.432 53 L N 0.045 121.245 121.223 -0.038 0.000 2.013 53 L HA -0.271 4.069 4.340 0.001 0.000 0.212 53 L C 2.596 179.482 176.870 0.026 0.000 1.073 53 L CA 2.332 57.156 54.840 -0.027 0.000 0.753 53 L CB -0.917 41.104 42.059 -0.065 0.000 0.890 53 L HN 0.582 nan 8.230 nan 0.000 0.432 54 E N -1.019 119.182 120.200 0.001 0.000 2.110 54 E HA -0.250 4.100 4.350 0.001 0.000 0.193 54 E C 2.197 178.790 176.600 -0.012 0.000 0.988 54 E CA 1.324 57.725 56.400 0.002 0.000 0.804 54 E CB -0.178 29.527 29.700 0.009 0.000 0.745 54 E HN 0.465 nan 8.360 nan 0.000 0.458 55 L N 0.573 121.773 121.223 -0.039 0.000 2.056 55 L HA -0.170 4.171 4.340 0.001 0.000 0.207 55 L C 2.286 179.160 176.870 0.007 0.000 1.078 55 L CA 2.368 57.140 54.840 -0.115 0.000 0.749 55 L CB -0.916 40.988 42.059 -0.259 0.000 0.901 55 L HN 0.208 nan 8.230 nan 0.000 0.433 56 H N -0.493 118.588 119.070 0.018 0.000 2.319 56 H HA -0.204 4.352 4.556 0.001 0.000 0.297 56 H C 2.224 177.591 175.328 0.064 0.000 1.097 56 H CA 2.536 58.633 56.048 0.082 0.000 1.285 56 H CB 0.004 29.757 29.762 -0.015 0.000 1.368 56 H HN 0.551 nan 8.280 nan 0.000 0.495 57 Q N -0.518 119.296 119.800 0.023 0.000 2.123 57 Q HA -0.103 4.238 4.340 0.001 0.000 0.199 57 Q C 2.084 178.049 176.000 -0.058 0.000 0.966 57 Q CA 0.902 56.680 55.803 -0.042 0.000 0.845 57 Q CB 0.119 28.854 28.738 -0.005 0.000 0.907 57 Q HN 0.552 nan 8.270 nan 0.000 0.439 58 N N 0.337 118.988 118.700 -0.081 0.000 2.149 58 N HA -0.140 4.601 4.740 0.001 0.000 0.188 58 N C 1.522 176.948 175.510 -0.140 0.000 1.019 58 N CA 1.197 54.168 53.050 -0.132 0.000 0.857 58 N CB -0.241 38.127 38.487 -0.198 0.000 0.997 58 N HN 0.222 nan 8.380 nan 0.000 0.426 59 F N 1.424 121.310 119.950 -0.106 0.000 2.134 59 F HA -0.041 4.487 4.527 0.001 0.000 0.299 59 F C 2.367 178.119 175.800 -0.081 0.000 1.097 59 F CA 0.542 58.474 58.000 -0.113 0.000 1.264 59 F CB -0.214 38.667 39.000 -0.198 0.000 1.001 59 F HN -0.044 nan 8.300 nan 0.000 0.479 60 I N -0.076 120.510 120.570 0.026 0.000 2.208 60 I HA -0.336 3.834 4.170 0.001 0.000 0.245 60 I C 2.247 178.446 176.117 0.136 0.000 1.097 60 I CA 1.306 62.614 61.300 0.013 0.000 1.363 60 I CB -0.492 37.410 38.000 -0.164 0.000 1.051 60 I HN 0.180 nan 8.210 nan 0.000 0.413 61 L N 0.015 121.287 121.223 0.081 0.000 2.056 61 L HA -0.213 4.127 4.340 0.001 0.000 0.207 61 L C 2.506 179.415 176.870 0.065 0.000 1.078 61 L CA 1.244 56.142 54.840 0.097 0.000 0.749 61 L CB -0.397 41.671 42.059 0.015 0.000 0.901 61 L HN 0.278 nan 8.230 nan 0.000 0.433 62 L N -1.074 120.190 121.223 0.068 0.000 2.044 62 L HA -0.156 4.184 4.340 0.001 0.000 0.205 62 L C 2.636 179.619 176.870 0.188 0.000 1.075 62 L CA 1.407 56.292 54.840 0.076 0.000 0.747 62 L CB -1.048 41.112 42.059 0.168 0.000 0.903 62 L HN 0.273 nan 8.230 nan 0.000 0.435 63 T N 0.118 114.820 114.554 0.246 0.000 2.653 63 T HA -0.201 4.149 4.350 0.001 0.000 0.268 63 T C 1.821 176.602 174.700 0.134 0.000 1.035 63 T CA 1.620 63.855 62.100 0.224 0.000 1.154 63 T CB -0.699 68.305 68.868 0.226 0.000 0.862 63 T HN 0.573 nan 8.240 nan 0.000 0.441 64 G N 0.248 109.127 108.800 0.132 0.000 2.422 64 G HA2 -0.200 3.760 3.960 0.001 0.000 0.218 64 G HA3 -0.200 3.760 3.960 0.001 0.000 0.218 64 G C 1.849 176.672 174.900 -0.128 0.000 1.146 64 G CA 1.215 46.267 45.100 -0.080 0.000 0.769 64 G HN 0.529 nan 8.290 nan 0.000 0.547 65 S N -0.521 115.116 115.700 -0.105 0.000 2.345 65 S HA -0.060 4.411 4.470 0.001 0.000 0.219 65 S C 2.145 176.635 174.600 -0.184 0.000 1.031 65 S CA 1.117 59.192 58.200 -0.207 0.000 0.984 65 S CB -0.448 62.552 63.200 -0.333 0.000 0.874 65 S HN 0.489 nan 8.310 nan 0.000 0.451 66 Y N 1.769 122.058 120.300 -0.019 0.000 2.128 66 Y HA -0.111 4.439 4.550 0.001 0.000 0.284 66 Y C 2.828 178.711 175.900 -0.029 0.000 1.154 66 Y CA 0.988 59.080 58.100 -0.013 0.000 1.149 66 Y CB -0.705 37.741 38.460 -0.022 0.000 0.976 66 Y HN 0.385 nan 8.280 nan 0.000 0.505 67 A N -0.719 122.150 122.820 0.081 0.000 1.948 67 A HA -0.268 4.053 4.320 0.001 0.000 0.220 67 A C 2.269 179.852 177.584 -0.002 0.000 1.177 67 A CA 1.947 53.985 52.037 0.002 0.000 0.636 67 A CB -1.519 17.439 19.000 -0.070 0.000 0.815 67 A HN 0.631 nan 8.150 nan 0.000 0.449 68 C N -0.691 118.590 119.300 -0.031 0.000 2.435 68 C HA -0.022 4.438 4.460 0.001 0.000 0.279 68 C C 2.995 178.016 174.990 0.050 0.000 1.321 68 C CA 1.269 60.279 59.018 -0.013 0.000 1.752 68 C CB -1.176 26.542 27.740 -0.037 0.000 1.959 68 C HN 0.602 nan 8.230 nan 0.000 0.500 69 S N 0.166 115.910 115.700 0.075 0.000 2.607 69 S HA 0.152 4.623 4.470 0.001 0.000 0.224 69 S C 0.534 175.223 174.600 0.149 0.000 0.969 69 S CA 0.273 58.543 58.200 0.116 0.000 0.927 69 S CB -0.307 62.975 63.200 0.136 0.000 0.772 69 S HN 0.537 nan 8.310 nan 0.000 0.533 70 I N 2.429 123.089 120.570 0.149 0.000 2.529 70 I HA 0.027 4.197 4.170 0.001 0.000 0.284 70 I C 0.356 176.604 176.117 0.218 0.000 1.082 70 I CA 0.059 61.482 61.300 0.205 0.000 1.406 70 I CB 0.402 38.514 38.000 0.187 0.000 1.405 70 I HN 0.013 nan 8.210 nan 0.000 0.548 71 D N 6.384 126.981 120.400 0.328 0.000 2.737 71 D HA -0.133 4.508 4.640 0.001 0.000 0.238 71 D C -1.613 174.792 176.300 0.174 0.000 1.157 71 D CA 0.192 54.384 54.000 0.320 0.000 0.694 71 D CB -0.012 41.010 40.800 0.369 0.000 1.021 71 D HN 0.308 nan 8.370 nan 0.000 0.420 72 P HA -0.134 nan 4.420 nan 0.000 0.220 72 P C 1.254 178.585 177.300 0.052 0.000 1.148 72 P CA 1.845 64.998 63.100 0.088 0.000 0.803 72 P CB -0.192 31.564 31.700 0.094 0.000 0.782 73 T N -3.856 110.733 114.554 0.057 0.000 3.129 73 T HA 0.103 4.454 4.350 0.001 0.000 0.251 73 T C 0.744 175.460 174.700 0.027 0.000 1.117 73 T CA -0.108 62.010 62.100 0.029 0.000 1.034 73 T CB -0.963 67.918 68.868 0.022 0.000 0.968 73 T HN 0.184 nan 8.240 nan 0.000 0.526 74 E N 1.346 121.579 120.200 0.055 0.000 2.722 74 E HA -0.192 4.158 4.350 0.001 0.000 0.265 74 E C -0.387 176.240 176.600 0.045 0.000 1.081 74 E CA 0.877 57.312 56.400 0.059 0.000 0.781 74 E CB -1.429 28.291 29.700 0.034 0.000 1.372 74 E HN 0.921 nan 8.360 nan 0.000 0.423 75 D N -1.507 118.909 120.400 0.027 0.000 2.672 75 D HA 0.091 4.731 4.640 0.001 0.000 0.287 75 D C 0.827 177.063 176.300 -0.107 0.000 1.559 75 D CA -0.415 53.573 54.000 -0.021 0.000 0.796 75 D CB -0.136 40.643 40.800 -0.035 0.000 1.181 75 D HN 0.067 nan 8.370 nan 0.000 0.458 76 R N -0.618 119.802 120.500 -0.133 0.000 2.246 76 R HA 0.187 4.527 4.340 0.001 0.000 0.199 76 R C -0.163 175.650 176.300 -0.813 0.000 0.984 76 R CA 0.568 56.361 56.100 -0.512 0.000 1.015 76 R CB 0.299 30.334 30.300 -0.441 0.000 0.930 76 R HN 0.139 nan 8.270 nan 0.000 0.475 77 Y N 0.105 120.315 120.300 -0.150 0.000 2.621 77 Y HA 0.334 4.884 4.550 0.001 0.000 0.334 77 Y C 0.176 176.038 175.900 -0.063 0.000 1.074 77 Y CA -1.030 57.027 58.100 -0.072 0.000 1.149 77 Y CB 1.435 39.928 38.460 0.055 0.000 1.302 77 Y HN -0.126 nan 8.280 nan 0.000 0.501 78 Q N -0.115 119.765 119.800 0.133 0.000 2.630 78 Q HA 0.363 4.703 4.340 0.001 0.000 0.295 78 Q C -1.380 174.656 176.000 0.060 0.000 0.944 78 Q CA -1.052 54.790 55.803 0.064 0.000 0.766 78 Q CB 1.489 30.229 28.738 0.003 0.000 1.471 78 Q HN 0.699 nan 8.270 nan 0.000 0.416 79 N N -0.151 118.564 118.700 0.024 0.000 2.667 79 N HA -0.121 4.619 4.740 0.001 0.000 0.263 79 N C -1.251 174.257 175.510 -0.004 0.000 1.038 79 N CA 0.947 53.998 53.050 0.001 0.000 0.749 79 N CB -1.000 37.485 38.487 -0.004 0.000 0.892 79 N HN 0.435 nan 8.380 nan 0.000 0.546 80 V N 2.502 122.413 119.914 -0.005 0.000 2.353 80 V HA 0.317 4.438 4.120 0.001 0.000 0.264 80 V C 1.037 177.032 176.094 -0.166 0.000 1.049 80 V CA -0.264 62.015 62.300 -0.035 0.000 0.896 80 V CB 0.714 32.553 31.823 0.028 0.000 1.025 80 V HN 0.174 nan 8.190 nan 0.000 0.475 81 I N 5.215 125.654 120.570 -0.218 0.000 2.377 81 I HA 0.506 4.677 4.170 0.001 0.000 0.293 81 I C -0.534 175.294 176.117 -0.482 0.000 0.987 81 I CA -0.735 60.341 61.300 -0.372 0.000 1.185 81 I CB 2.056 39.897 38.000 -0.265 0.000 1.341 81 I HN 0.226 nan 8.210 nan 0.000 0.455 82 V N 6.271 125.715 119.914 -0.782 0.000 2.443 82 V HA 0.370 4.490 4.120 0.001 0.000 0.293 82 V C 0.241 175.885 176.094 -0.750 0.000 1.021 82 V CA -0.745 61.108 62.300 -0.745 0.000 0.848 82 V CB 1.317 32.680 31.823 -0.767 0.000 0.998 82 V HN 0.769 nan 8.190 nan 0.000 0.424 83 R N 3.848 123.765 120.500 -0.973 0.000 3.251 83 R HA -0.259 4.081 4.340 0.001 0.000 0.249 83 R C 1.348 177.414 176.300 -0.390 0.000 0.949 83 R CA 0.764 56.468 56.100 -0.661 0.000 0.645 83 R CB -1.425 28.639 30.300 -0.394 0.000 1.065 83 R HN 1.540 nan 8.270 nan 0.000 0.452 84 G N -1.525 107.046 108.800 -0.380 0.000 2.498 84 G HA2 -0.373 3.587 3.960 0.001 0.000 0.229 84 G HA3 -0.373 3.587 3.960 0.001 0.000 0.229 84 G C 0.322 175.071 174.900 -0.251 0.000 1.156 84 G CA -0.017 44.931 45.100 -0.254 0.000 0.680 84 G HN 0.324 nan 8.290 nan 0.000 0.512 85 V N 2.601 122.344 119.914 -0.284 0.000 2.740 85 V HA 0.288 4.408 4.120 0.001 0.000 0.303 85 V C 0.780 176.675 176.094 -0.331 0.000 1.054 85 V CA 0.230 62.394 62.300 -0.227 0.000 1.106 85 V CB 1.585 33.353 31.823 -0.092 0.000 0.957 85 V HN 0.569 nan 8.190 nan 0.000 0.486 86 N N 3.927 122.539 118.700 -0.147 0.000 2.589 86 N HA 0.245 4.985 4.740 0.001 0.000 0.232 86 N C 0.571 176.112 175.510 0.051 0.000 1.015 86 N CA -0.287 52.696 53.050 -0.112 0.000 0.931 86 N CB 0.426 38.870 38.487 -0.071 0.000 1.150 86 N HN 0.699 nan 8.380 nan 0.000 0.512 87 F N 0.997 120.876 119.950 -0.118 0.000 2.699 87 F HA -0.093 4.434 4.527 0.001 0.000 0.298 87 F C 1.327 177.024 175.800 -0.171 0.000 1.154 87 F CA -0.265 57.648 58.000 -0.144 0.000 1.457 87 F CB 0.442 39.397 39.000 -0.076 0.000 1.106 87 F HN 0.403 nan 8.300 nan 0.000 0.585 88 D N 0.857 121.291 120.400 0.056 0.000 2.077 88 D HA -0.152 4.488 4.640 0.001 0.000 0.196 88 D C 1.967 178.241 176.300 -0.043 0.000 0.986 88 D CA 1.310 55.307 54.000 -0.005 0.000 0.829 88 D CB -0.303 40.495 40.800 -0.002 0.000 0.983 88 D HN 0.273 nan 8.370 nan 0.000 0.453 89 E N 0.184 120.365 120.200 -0.031 0.000 2.058 89 E HA -0.220 4.130 4.350 0.001 0.000 0.194 89 E C 2.063 178.621 176.600 -0.070 0.000 0.997 89 E CA 1.004 57.379 56.400 -0.041 0.000 0.801 89 E CB 0.011 29.695 29.700 -0.027 0.000 0.746 89 E HN 0.020 nan 8.360 nan 0.000 0.450 90 R N 0.909 121.361 120.500 -0.079 0.000 2.143 90 R HA -0.225 4.115 4.340 0.001 0.000 0.239 90 R C 2.118 178.270 176.300 -0.247 0.000 1.126 90 R CA 2.117 58.126 56.100 -0.152 0.000 0.927 90 R CB -0.959 29.234 30.300 -0.179 0.000 0.860 90 R HN 0.058 nan 8.270 nan 0.000 0.433 91 V N 1.325 121.030 119.914 -0.349 0.000 2.594 91 V HA -0.248 3.872 4.120 0.001 0.000 0.253 91 V C 2.448 178.430 176.094 -0.186 0.000 1.069 91 V CA 1.969 64.045 62.300 -0.373 0.000 1.082 91 V CB -0.615 30.963 31.823 -0.408 0.000 0.680 91 V HN 0.448 nan 8.190 nan 0.000 0.469 92 Q N 0.947 120.672 119.800 -0.125 0.000 2.020 92 Q HA -0.192 4.148 4.340 0.001 0.000 0.202 92 Q C 1.989 177.952 176.000 -0.062 0.000 0.982 92 Q CA 1.607 57.365 55.803 -0.074 0.000 0.838 92 Q CB -0.327 28.380 28.738 -0.053 0.000 0.899 92 Q HN 0.777 nan 8.270 nan 0.000 0.423 93 R N 0.475 120.935 120.500 -0.067 0.000 3.192 93 R HA 0.290 4.630 4.340 0.001 0.000 0.264 93 R C -0.186 176.085 176.300 -0.049 0.000 1.464 93 R CA -0.002 56.070 56.100 -0.046 0.000 1.309 93 R CB -0.384 29.894 30.300 -0.037 0.000 1.283 93 R HN 0.011 nan 8.270 nan 0.000 0.584 94 L N 1.585 122.774 121.223 -0.057 0.000 2.343 94 L HA 0.233 4.573 4.340 0.001 0.000 0.278 94 L C 1.360 178.225 176.870 -0.007 0.000 0.996 94 L CA -0.746 54.071 54.840 -0.039 0.000 0.831 94 L CB 2.040 44.056 42.059 -0.072 0.000 1.232 94 L HN 0.389 nan 8.230 nan 0.000 0.413 95 S N 1.230 116.936 115.700 0.010 0.000 2.461 95 S HA -0.344 4.126 4.470 0.001 0.000 0.266 95 S C 1.458 176.076 174.600 0.030 0.000 1.138 95 S CA 2.541 60.754 58.200 0.020 0.000 1.146 95 S CB -0.825 62.392 63.200 0.028 0.000 1.042 95 S HN 0.848 nan 8.310 nan 0.000 0.448 96 T N -1.801 112.788 114.554 0.058 0.000 3.105 96 T HA 0.532 4.883 4.350 0.001 0.000 0.253 96 T C 1.419 176.173 174.700 0.091 0.000 1.047 96 T CA 0.832 62.986 62.100 0.089 0.000 0.944 96 T CB -0.551 68.415 68.868 0.164 0.000 1.016 96 T HN 1.396 nan 8.240 nan 0.000 0.544 97 G N 1.076 109.895 108.800 0.033 0.000 2.602 97 G HA2 0.224 4.184 3.960 0.001 0.000 0.306 97 G HA3 0.224 4.184 3.960 0.001 0.000 0.306 97 G C 0.422 175.319 174.900 -0.006 0.000 1.301 97 G CA 0.021 45.117 45.100 -0.007 0.000 0.974 97 G HN 2.034 nan 8.290 nan 0.000 0.547 98 G N -2.822 105.973 108.800 -0.008 0.000 2.331 98 G HA2 0.432 4.392 3.960 0.001 0.000 0.402 98 G HA3 0.432 4.392 3.960 0.001 0.000 0.402 98 G C 0.018 174.910 174.900 -0.013 0.000 1.275 98 G CA 0.761 45.861 45.100 -0.000 0.000 1.003 98 G HN 2.253 nan 8.290 nan 0.000 0.500 99 S N 0.744 116.451 115.700 0.011 0.000 2.455 99 S HA 0.527 4.997 4.470 0.001 0.000 0.278 99 S C -0.564 174.064 174.600 0.046 0.000 1.216 99 S CA -0.353 57.874 58.200 0.046 0.000 1.055 99 S CB 1.048 64.292 63.200 0.074 0.000 0.939 99 S HN 0.383 nan 8.310 nan 0.000 0.494 100 P HA 0.018 nan 4.420 nan 0.000 0.221 100 P C 1.258 178.636 177.300 0.131 0.000 1.150 100 P CA 0.991 64.137 63.100 0.077 0.000 0.800 100 P CB 0.021 31.761 31.700 0.067 0.000 0.787 101 A N 0.415 123.262 122.820 0.045 0.000 1.845 101 A HA -0.202 4.118 4.320 0.001 0.000 0.215 101 A C 2.341 179.930 177.584 0.009 0.000 1.195 101 A CA 1.491 53.466 52.037 -0.103 0.000 0.616 101 A CB -1.172 17.578 19.000 -0.416 0.000 0.832 101 A HN 0.013 nan 8.150 nan 0.000 0.443 102 R N -2.366 118.158 120.500 0.039 0.000 2.096 102 R HA -0.158 4.182 4.340 0.001 0.000 0.235 102 R C 2.105 178.429 176.300 0.040 0.000 1.127 102 R CA 1.644 57.765 56.100 0.034 0.000 0.968 102 R CB -0.476 29.834 30.300 0.016 0.000 0.861 102 R HN 0.708 nan 8.270 nan 0.000 0.440 103 Y N 1.046 121.311 120.300 -0.059 0.000 2.097 103 Y HA -0.292 4.259 4.550 0.001 0.000 0.282 103 Y C 2.303 178.241 175.900 0.062 0.000 1.152 103 Y CA 1.580 59.627 58.100 -0.089 0.000 1.136 103 Y CB -0.432 37.928 38.460 -0.168 0.000 0.975 103 Y HN 0.076 nan 8.280 nan 0.000 0.498 104 A N 0.439 123.466 122.820 0.344 0.000 1.859 104 A HA -0.292 4.029 4.320 0.001 0.000 0.217 104 A C 2.341 180.112 177.584 0.311 0.000 1.198 104 A CA 2.168 54.470 52.037 0.441 0.000 0.629 104 A CB -1.425 17.761 19.000 0.310 0.000 0.830 104 A HN 0.635 nan 8.150 nan 0.000 0.446 105 I N -0.088 120.593 120.570 0.185 0.000 2.530 105 I HA -0.180 3.991 4.170 0.001 0.000 0.257 105 I C 1.846 178.029 176.117 0.111 0.000 1.179 105 I CA 0.861 62.257 61.300 0.160 0.000 1.440 105 I CB 0.096 38.166 38.000 0.116 0.000 1.087 105 I HN 0.163 nan 8.210 nan 0.000 0.440 106 V N 0.206 120.146 119.914 0.042 0.000 2.759 106 V HA -0.205 3.915 4.120 0.001 0.000 0.256 106 V C 0.683 176.748 176.094 -0.047 0.000 1.080 106 V CA 0.851 63.106 62.300 -0.075 0.000 1.101 106 V CB -1.057 30.597 31.823 -0.282 0.000 0.698 106 V HN 0.209 nan 8.190 nan 0.000 0.477 107 Y N 0.237 120.529 120.300 -0.013 0.000 2.346 107 Y HA 0.352 4.902 4.550 0.001 0.000 0.330 107 Y C 0.959 176.924 175.900 0.109 0.000 1.178 107 Y CA -0.826 57.319 58.100 0.074 0.000 1.331 107 Y CB 0.120 38.685 38.460 0.175 0.000 1.253 107 Y HN 0.070 nan 8.280 nan 0.000 0.529 108 R N 2.768 123.408 120.500 0.233 0.000 2.583 108 R HA -0.040 4.300 4.340 0.001 0.000 0.274 108 R C 0.409 176.827 176.300 0.197 0.000 0.998 108 R CA 0.354 56.577 56.100 0.205 0.000 1.081 108 R CB 0.094 30.505 30.300 0.185 0.000 0.940 108 R HN 0.819 nan 8.270 nan 0.000 0.413 109 R N 1.720 122.298 120.500 0.130 0.000 3.847 109 R HA -0.230 4.110 4.340 0.001 0.000 0.304 109 R C 1.015 177.105 176.300 -0.349 0.000 1.203 109 R CA 0.680 56.622 56.100 -0.264 0.000 0.835 109 R CB -2.012 28.122 30.300 -0.276 0.000 1.253 109 R HN 0.981 nan 8.270 nan 0.000 0.516 110 G N 0.861 109.674 108.800 0.022 0.000 2.448 110 G HA2 -0.214 3.746 3.960 0.001 0.000 0.218 110 G HA3 -0.214 3.746 3.960 0.001 0.000 0.218 110 G C 1.220 176.157 174.900 0.062 0.000 1.135 110 G CA 0.532 45.704 45.100 0.121 0.000 0.784 110 G HN 0.683 nan 8.290 nan 0.000 0.543 111 W N 1.398 122.759 121.300 0.102 0.000 2.387 111 W HA -0.058 4.603 4.660 0.001 0.000 0.272 111 W C 1.820 178.399 176.519 0.100 0.000 1.224 111 W CA 0.489 57.926 57.345 0.154 0.000 1.210 111 W CB -0.694 28.869 29.460 0.172 0.000 1.125 111 W HN 0.198 nan 8.180 nan 0.000 0.572 112 R N 1.130 121.290 120.500 -0.567 0.000 2.096 112 R HA -0.085 4.255 4.340 0.001 0.000 0.235 112 R C 2.770 178.981 176.300 -0.149 0.000 1.127 112 R CA 1.870 57.625 56.100 -0.574 0.000 0.968 112 R CB -0.748 28.897 30.300 -1.091 0.000 0.861 112 R HN 0.225 nan 8.270 nan 0.000 0.440 113 A N 1.393 124.189 122.820 -0.040 0.000 1.902 113 A HA -0.130 4.190 4.320 0.001 0.000 0.217 113 A C 2.012 179.603 177.584 0.011 0.000 1.181 113 A CA 1.159 53.204 52.037 0.013 0.000 0.623 113 A CB -0.259 18.744 19.000 0.005 0.000 0.818 113 A HN 0.076 nan 8.150 nan 0.000 0.443 114 I N 0.081 120.656 120.570 0.008 0.000 2.439 114 I HA -0.151 4.019 4.170 0.001 0.000 0.251 114 I C 2.862 178.868 176.117 -0.186 0.000 1.139 114 I CA 1.065 62.336 61.300 -0.048 0.000 1.438 114 I CB -1.782 36.232 38.000 0.023 0.000 1.085 114 I HN 0.336 nan 8.210 nan 0.000 0.427 115 A N 1.250 123.966 122.820 -0.173 0.000 1.908 115 A HA -0.218 4.102 4.320 0.001 0.000 0.218 115 A C 2.337 179.862 177.584 -0.098 0.000 1.181 115 A CA 1.644 53.554 52.037 -0.212 0.000 0.627 115 A CB -0.479 18.597 19.000 0.126 0.000 0.818 115 A HN 0.392 nan 8.150 nan 0.000 0.445 116 K N -0.626 119.761 120.400 -0.022 0.000 2.228 116 K HA 0.132 4.453 4.320 0.001 0.000 0.202 116 K C 2.229 178.872 176.600 0.072 0.000 1.051 116 K CA 0.761 57.060 56.287 0.020 0.000 0.960 116 K CB -0.177 32.338 32.500 0.024 0.000 0.743 116 K HN 0.441 nan 8.250 nan 0.000 0.458 117 A N 1.749 124.642 122.820 0.121 0.000 1.872 117 A HA 0.002 4.322 4.320 0.001 0.000 0.214 117 A C 1.421 179.178 177.584 0.289 0.000 1.187 117 A CA 0.756 52.955 52.037 0.269 0.000 0.614 117 A CB -0.384 18.909 19.000 0.487 0.000 0.826 117 A HN 0.061 nan 8.150 nan 0.000 0.442 118 L N -0.349 120.961 121.223 0.145 0.000 2.540 118 L HA 0.236 4.576 4.340 0.001 0.000 0.215 118 L C -0.051 176.847 176.870 0.046 0.000 1.204 118 L CA -0.250 54.594 54.840 0.007 0.000 0.841 118 L CB 0.003 41.889 42.059 -0.288 0.000 1.420 118 L HN 0.456 nan 8.230 nan 0.000 0.519 119 D N -0.105 120.302 120.400 0.012 0.000 2.749 119 D HA 0.209 4.849 4.640 0.001 0.000 0.338 119 D C -0.466 175.812 176.300 -0.036 0.000 1.236 119 D CA -0.413 53.599 54.000 0.020 0.000 0.845 119 D CB 0.170 41.020 40.800 0.082 0.000 1.080 119 D HN -0.008 nan 8.370 nan 0.000 0.497 120 I N 1.692 122.208 120.570 -0.090 0.000 2.576 120 I HA 0.085 4.255 4.170 0.001 0.000 0.288 120 I C 0.312 176.422 176.117 -0.012 0.000 1.126 120 I CA 0.089 61.346 61.300 -0.071 0.000 1.362 120 I CB 0.026 37.957 38.000 -0.115 0.000 1.419 120 I HN 0.110 nan 8.210 nan 0.000 0.533 121 D N 4.094 124.490 120.400 -0.007 0.000 2.540 121 D HA 0.061 4.701 4.640 0.001 0.000 0.229 121 D C 1.404 177.702 176.300 -0.004 0.000 1.250 121 D CA 0.015 54.015 54.000 0.001 0.000 0.817 121 D CB 0.537 41.337 40.800 0.000 0.000 1.060 121 D HN 0.300 nan 8.370 nan 0.000 0.508 122 E N 1.354 121.550 120.200 -0.005 0.000 2.028 122 E HA -0.047 4.303 4.350 0.001 0.000 0.190 122 E C 0.743 177.331 176.600 -0.020 0.000 0.984 122 E CA 0.998 57.390 56.400 -0.014 0.000 0.800 122 E CB 0.133 29.824 29.700 -0.015 0.000 0.758 122 E HN 0.535 nan 8.360 nan 0.000 0.448 123 E N 0.993 121.183 120.200 -0.016 0.000 2.277 123 E HA 0.327 4.678 4.350 0.001 0.000 0.266 123 E C -1.062 175.529 176.600 -0.016 0.000 0.901 123 E CA -1.026 55.357 56.400 -0.028 0.000 0.782 123 E CB 1.405 31.080 29.700 -0.041 0.000 1.228 123 E HN -0.086 nan 8.360 nan 0.000 0.424 124 D N 0.434 120.821 120.400 -0.023 0.000 2.344 124 D HA 0.143 4.783 4.640 0.001 0.000 0.244 124 D C 0.501 176.804 176.300 0.004 0.000 1.134 124 D CA -0.651 53.349 54.000 0.000 0.000 0.930 124 D CB 1.066 41.860 40.800 -0.010 0.000 1.175 124 D HN 0.414 nan 8.370 nan 0.000 0.437 125 V N -1.059 118.894 119.914 0.065 0.000 5.767 125 V HA -0.143 3.977 4.120 0.001 0.000 0.311 125 V C -2.083 173.911 176.094 -0.167 0.000 0.532 125 V CA 0.389 62.745 62.300 0.094 0.000 0.659 125 V CB -2.054 29.814 31.823 0.075 0.000 0.353 125 V HN 0.797 nan 8.190 nan 0.000 1.082 126 P HA 0.390 nan 4.420 nan 0.000 0.244 126 P C 0.431 177.218 177.300 -0.855 0.000 1.723 126 P CA 1.131 64.073 63.100 -0.262 0.000 1.110 126 P CB 0.332 32.075 31.700 0.071 0.000 1.972 127 A N 3.579 125.685 122.820 -1.189 0.000 2.388 127 A HA 0.489 4.809 4.320 0.001 0.000 0.257 127 A C 0.149 177.148 177.584 -0.975 0.000 1.095 127 A CA -0.358 50.561 52.037 -1.862 0.000 0.791 127 A CB 0.070 18.524 19.000 -0.909 0.000 1.029 127 A HN 0.417 nan 8.150 nan 0.000 0.489 128 I N 2.163 122.116 120.570 -1.029 0.000 2.447 128 I HA 0.342 4.513 4.170 0.001 0.000 0.287 128 I C -0.559 175.191 176.117 -0.612 0.000 1.023 128 I CA -0.244 60.614 61.300 -0.736 0.000 1.083 128 I CB 1.784 39.454 38.000 -0.550 0.000 1.245 128 I HN 0.609 nan 8.210 nan 0.000 0.434 129 E N 5.793 125.405 120.200 -0.980 0.000 2.266 129 E HA 0.436 4.787 4.350 0.001 0.000 0.268 129 E C -0.562 175.886 176.600 -0.254 0.000 0.879 129 E CA -0.565 55.543 56.400 -0.485 0.000 0.762 129 E CB 3.314 32.733 29.700 -0.468 0.000 1.199 129 E HN 0.423 nan 8.360 nan 0.000 0.422 130 V N -0.190 119.717 119.914 -0.011 0.000 2.711 130 V HA 0.404 4.524 4.120 0.001 0.000 0.335 130 V C 0.364 176.623 176.094 0.274 0.000 1.235 130 V CA -0.507 61.916 62.300 0.204 0.000 1.250 130 V CB -0.244 31.614 31.823 0.058 0.000 1.469 130 V HN 0.567 nan 8.190 nan 0.000 0.646 131 R N 0.981 121.571 120.500 0.149 0.000 2.543 131 R HA 0.608 4.949 4.340 0.001 0.000 0.323 131 R C 0.912 177.240 176.300 0.046 0.000 1.002 131 R CA 0.287 56.446 56.100 0.098 0.000 1.106 131 R CB 1.285 31.628 30.300 0.072 0.000 1.280 131 R HN 0.568 nan 8.270 nan 0.000 0.549 132 A N 1.091 123.922 122.820 0.018 0.000 2.587 132 A HA 0.136 4.456 4.320 0.001 0.000 0.235 132 A C 1.144 178.701 177.584 -0.044 0.000 1.044 132 A CA 0.191 52.214 52.037 -0.025 0.000 0.754 132 A CB 0.412 19.364 19.000 -0.080 0.000 0.968 132 A HN 0.057 nan 8.150 nan 0.000 0.509 133 V N 3.450 123.361 119.914 -0.004 0.000 3.050 133 V HA -0.012 4.108 4.120 0.001 0.000 0.223 133 V C 2.251 178.415 176.094 0.117 0.000 1.162 133 V CA 1.325 63.644 62.300 0.031 0.000 1.247 133 V CB -0.647 31.169 31.823 -0.011 0.000 1.125 133 V HN 1.075 nan 8.190 nan 0.000 0.508 134 K N 0.796 121.228 120.400 0.054 0.000 2.439 134 K HA -0.014 4.306 4.320 0.001 0.000 0.197 134 K C 1.624 178.158 176.600 -0.110 0.000 1.041 134 K CA 1.335 57.631 56.287 0.015 0.000 0.970 134 K CB -0.021 32.469 32.500 -0.017 0.000 0.773 134 K HN 0.312 nan 8.250 nan 0.000 0.479 135 R N 0.472 120.934 120.500 -0.063 0.000 2.476 135 R HA 0.146 4.486 4.340 0.001 0.000 0.276 135 R C -0.177 176.100 176.300 -0.039 0.000 0.941 135 R CA -0.414 55.635 56.100 -0.085 0.000 1.088 135 R CB 0.193 30.493 30.300 0.000 0.000 1.216 135 R HN 0.151 nan 8.270 nan 0.000 0.533 136 N N 3.123 121.823 118.700 -0.001 0.000 2.454 136 N HA -0.014 4.727 4.740 0.001 0.000 0.260 136 N C -1.554 174.018 175.510 0.104 0.000 1.218 136 N CA -1.001 52.033 53.050 -0.028 0.000 0.904 136 N CB 1.282 39.721 38.487 -0.080 0.000 1.065 136 N HN -0.027 nan 8.380 nan 0.000 0.462 137 P HA -0.021 nan 4.420 nan 0.000 0.226 137 P C 0.194 177.630 177.300 0.226 0.000 1.153 137 P CA 0.955 64.121 63.100 0.110 0.000 0.777 137 P CB 0.502 32.227 31.700 0.041 0.000 0.794 138 L N -0.419 120.895 121.223 0.152 0.000 2.352 138 L HA 0.343 4.683 4.340 0.001 0.000 0.269 138 L C 0.840 177.724 176.870 0.025 0.000 1.034 138 L CA -1.239 53.666 54.840 0.108 0.000 0.806 138 L CB 0.464 42.557 42.059 0.057 0.000 1.244 138 L HN -0.172 nan 8.230 nan 0.000 0.447 139 Q N 2.144 121.827 119.800 -0.195 0.000 2.362 139 Q HA -0.049 4.291 4.340 0.001 0.000 0.305 139 Q C -1.908 173.928 176.000 -0.274 0.000 1.120 139 Q CA -0.674 54.863 55.803 -0.443 0.000 1.011 139 Q CB 0.973 29.485 28.738 -0.375 0.000 1.048 139 Q HN 0.299 nan 8.270 nan 0.000 0.386 140 P HA -0.169 nan 4.420 nan 0.000 0.215 140 P C 0.650 177.969 177.300 0.032 0.000 1.153 140 P CA 2.026 65.081 63.100 -0.075 0.000 0.853 140 P CB 0.080 31.725 31.700 -0.091 0.000 0.788 141 A N -0.656 122.203 122.820 0.065 0.000 1.902 141 A HA -0.188 4.133 4.320 0.001 0.000 0.217 141 A C 2.155 179.752 177.584 0.023 0.000 1.181 141 A CA 1.612 53.809 52.037 0.266 0.000 0.623 141 A CB -1.684 17.586 19.000 0.451 0.000 0.818 141 A HN 0.180 nan 8.150 nan 0.000 0.443 142 L N -1.605 119.337 121.223 -0.468 0.000 2.017 142 L HA -0.142 4.199 4.340 0.001 0.000 0.208 142 L C 2.298 178.982 176.870 -0.310 0.000 1.073 142 L CA 2.476 56.807 54.840 -0.849 0.000 0.745 142 L CB -0.976 40.258 42.059 -1.374 0.000 0.894 142 L HN 0.508 nan 8.230 nan 0.000 0.432 143 Y N 0.645 120.776 120.300 -0.281 0.000 2.102 143 Y HA -0.346 4.204 4.550 0.001 0.000 0.280 143 Y C 2.648 178.475 175.900 -0.121 0.000 1.178 143 Y CA 2.341 60.345 58.100 -0.159 0.000 1.146 143 Y CB -0.191 38.209 38.460 -0.100 0.000 0.968 143 Y HN 0.193 nan 8.280 nan 0.000 0.504 144 R N -0.622 119.875 120.500 -0.005 0.000 2.090 144 R HA -0.107 4.233 4.340 0.001 0.000 0.228 144 R C 2.092 178.261 176.300 -0.219 0.000 1.110 144 R CA 1.317 57.341 56.100 -0.127 0.000 0.973 144 R CB -0.194 30.082 30.300 -0.040 0.000 0.869 144 R HN 0.335 nan 8.270 nan 0.000 0.440 145 I N 1.082 121.566 120.570 -0.142 0.000 2.252 145 I HA -0.213 3.957 4.170 0.001 0.000 0.245 145 I C 2.269 178.368 176.117 -0.030 0.000 1.102 145 I CA 1.331 62.585 61.300 -0.077 0.000 1.385 145 I CB -0.877 37.177 38.000 0.090 0.000 1.064 145 I HN 0.194 nan 8.210 nan 0.000 0.414 146 L N 0.017 121.189 121.223 -0.085 0.000 2.013 146 L HA -0.243 4.097 4.340 0.001 0.000 0.212 146 L C 2.675 179.489 176.870 -0.094 0.000 1.073 146 L CA 1.123 55.922 54.840 -0.068 0.000 0.753 146 L CB -0.788 41.186 42.059 -0.141 0.000 0.890 146 L HN 0.047 nan 8.230 nan 0.000 0.432 147 V N 0.105 119.890 119.914 -0.215 0.000 2.295 147 V HA -0.300 3.820 4.120 0.001 0.000 0.246 147 V C 2.681 178.691 176.094 -0.140 0.000 1.049 147 V CA 2.161 64.340 62.300 -0.202 0.000 1.024 147 V CB -0.710 30.942 31.823 -0.285 0.000 0.648 147 V HN 0.517 nan 8.190 nan 0.000 0.447 148 R N 0.355 120.738 120.500 -0.194 0.000 2.096 148 R HA -0.217 4.123 4.340 0.001 0.000 0.240 148 R C 1.959 178.109 176.300 -0.249 0.000 1.139 148 R CA 2.224 58.170 56.100 -0.256 0.000 0.952 148 R CB -0.875 29.182 30.300 -0.405 0.000 0.854 148 R HN 0.563 nan 8.270 nan 0.000 0.436 149 Y N 0.018 120.300 120.300 -0.031 0.000 2.490 149 Y HA 0.273 4.823 4.550 0.000 0.000 0.281 149 Y C 1.079 176.973 175.900 -0.010 0.000 1.174 149 Y CA 0.160 58.252 58.100 -0.013 0.000 1.295 149 Y CB 0.473 38.929 38.460 -0.006 0.000 1.062 149 Y HN 0.465 nan 8.280 nan 0.000 0.522 150 G N 1.470 110.322 108.800 0.087 0.000 2.333 150 G HA2 -0.294 3.667 3.960 0.001 0.000 0.296 150 G HA3 -0.294 3.667 3.960 0.001 0.000 0.296 150 G C -0.091 174.889 174.900 0.132 0.000 1.059 150 G CA -0.368 44.775 45.100 0.072 0.000 1.050 150 G HN 0.175 nan 8.290 nan 0.000 0.508 151 R N 0.526 121.106 120.500 0.133 0.000 3.657 151 R HA 0.317 4.657 4.340 0.001 0.000 0.220 151 R C 1.644 178.012 176.300 0.114 0.000 1.548 151 R CA -0.230 55.992 56.100 0.203 0.000 1.465 151 R CB 0.123 30.504 30.300 0.135 0.000 1.330 151 R HN 0.290 nan 8.270 nan 0.000 0.707 152 V N 1.155 121.162 119.914 0.157 0.000 2.380 152 V HA -0.322 3.799 4.120 0.001 0.000 0.251 152 V C 2.061 178.210 176.094 0.092 0.000 1.063 152 V CA 2.351 64.697 62.300 0.076 0.000 1.055 152 V CB -0.389 31.512 31.823 0.130 0.000 0.657 152 V HN 0.517 nan 8.190 nan 0.000 0.455 153 D N 0.800 121.252 120.400 0.087 0.000 2.078 153 D HA -0.215 4.425 4.640 0.001 0.000 0.193 153 D C 2.014 178.393 176.300 0.131 0.000 0.990 153 D CA 1.680 55.713 54.000 0.056 0.000 0.827 153 D CB -0.739 39.845 40.800 -0.360 0.000 0.975 153 D HN 0.430 nan 8.370 nan 0.000 0.451 154 L N -1.026 120.215 121.223 0.029 0.000 2.109 154 L HA 0.026 4.366 4.340 0.001 0.000 0.207 154 L C 1.425 178.266 176.870 -0.048 0.000 1.086 154 L CA -0.054 54.794 54.840 0.015 0.000 0.760 154 L CB -0.483 41.577 42.059 0.002 0.000 0.910 154 L HN 0.056 nan 8.230 nan 0.000 0.437 155 M N 1.956 121.483 119.600 -0.122 0.000 2.390 155 M HA 0.127 4.608 4.480 0.001 0.000 0.353 155 M C -2.277 173.817 176.300 -0.343 0.000 1.623 155 M CA -1.992 53.194 55.300 -0.190 0.000 1.065 155 M CB -0.058 32.420 32.600 -0.203 0.000 2.025 155 M HN -0.265 nan 8.290 nan 0.000 0.461 156 P HA 0.021 nan 4.420 nan 0.000 0.270 156 P C 0.365 177.537 177.300 -0.214 0.000 1.223 156 P CA -0.216 62.775 63.100 -0.183 0.000 0.785 156 P CB 0.395 32.072 31.700 -0.038 0.000 0.923 157 V N -1.640 118.177 119.914 -0.162 0.000 3.661 157 V HA 0.243 4.363 4.120 0.001 0.000 0.271 157 V C 0.514 176.580 176.094 -0.047 0.000 1.315 157 V CA 0.862 63.099 62.300 -0.106 0.000 1.072 157 V CB 0.057 31.843 31.823 -0.060 0.000 0.830 157 V HN 0.578 nan 8.190 nan 0.000 0.443 158 T N -1.676 112.866 114.554 -0.021 0.000 2.896 158 T HA 0.521 4.871 4.350 0.001 0.000 0.297 158 T C 0.569 175.267 174.700 -0.005 0.000 1.108 158 T CA 0.302 62.392 62.100 -0.017 0.000 1.004 158 T CB 2.063 70.927 68.868 -0.006 0.000 1.159 158 T HN -0.167 nan 8.240 nan 0.000 0.499 159 V N 2.357 122.267 119.914 -0.006 0.000 2.343 159 V HA -0.074 4.046 4.120 0.001 0.000 0.247 159 V C 2.102 178.207 176.094 0.018 0.000 1.051 159 V CA 2.084 64.388 62.300 0.007 0.000 1.036 159 V CB -0.384 31.440 31.823 0.002 0.000 0.654 159 V HN 0.836 nan 8.190 nan 0.000 0.451 160 D N -0.360 120.049 120.400 0.015 0.000 2.263 160 D HA -0.138 4.502 4.640 0.001 0.000 0.208 160 D C 2.059 178.374 176.300 0.026 0.000 0.971 160 D CA 0.789 54.800 54.000 0.019 0.000 0.867 160 D CB -0.112 40.696 40.800 0.013 0.000 0.929 160 D HN 0.546 nan 8.370 nan 0.000 0.492 161 E N 0.017 120.234 120.200 0.029 0.000 2.482 161 E HA -0.001 4.349 4.350 0.001 0.000 0.196 161 E C 0.092 176.718 176.600 0.044 0.000 1.047 161 E CA -0.042 56.382 56.400 0.041 0.000 0.869 161 E CB 0.616 30.349 29.700 0.055 0.000 0.836 161 E HN -0.003 nan 8.360 nan 0.000 0.520 162 V N 4.031 123.971 119.914 0.043 0.000 2.415 162 V HA 0.065 4.185 4.120 0.001 0.000 0.267 162 V C -2.105 174.027 176.094 0.063 0.000 1.042 162 V CA -1.263 61.069 62.300 0.052 0.000 1.000 162 V CB 0.210 32.069 31.823 0.060 0.000 1.015 162 V HN 0.055 nan 8.190 nan 0.000 0.478 163 P HA 0.236 nan 4.420 nan 0.000 0.271 163 P C -2.084 175.267 177.300 0.085 0.000 1.216 163 P CA -1.560 61.581 63.100 0.068 0.000 0.776 163 P CB 0.314 32.053 31.700 0.066 0.000 0.881 164 P HA -0.230 nan 4.420 nan 0.000 0.216 164 P C 1.234 178.603 177.300 0.115 0.000 1.154 164 P CA 1.495 64.656 63.100 0.103 0.000 0.865 164 P CB -0.228 31.520 31.700 0.080 0.000 0.789 165 E N -0.541 119.720 120.200 0.102 0.000 2.515 165 E HA -0.119 4.232 4.350 0.001 0.000 0.201 165 E C 1.212 177.905 176.600 0.155 0.000 1.071 165 E CA 0.867 57.342 56.400 0.125 0.000 0.880 165 E CB -0.735 29.036 29.700 0.118 0.000 0.828 165 E HN 0.343 nan 8.360 nan 0.000 0.540 166 M N -0.064 119.603 119.600 0.113 0.000 2.333 166 M HA 0.332 4.812 4.480 0.001 0.000 0.257 166 M C 0.902 177.239 176.300 0.062 0.000 1.078 166 M CA 0.076 55.408 55.300 0.054 0.000 1.005 166 M CB 0.947 33.554 32.600 0.012 0.000 1.444 166 M HN 0.223 nan 8.290 nan 0.000 0.496 167 A N -0.213 122.690 122.820 0.138 0.000 3.141 167 A HA 0.689 5.010 4.320 0.001 0.000 0.187 167 A C 1.469 179.155 177.584 0.170 0.000 1.089 167 A CA 0.377 52.520 52.037 0.177 0.000 1.284 167 A CB -1.128 18.061 19.000 0.316 0.000 1.762 167 A HN 0.250 nan 8.150 nan 0.000 0.626 168 G N -0.406 108.596 108.800 0.336 0.000 2.501 168 G HA2 -0.002 3.958 3.960 0.001 0.000 0.220 168 G HA3 -0.002 3.958 3.960 0.001 0.000 0.220 168 G C 0.486 175.511 174.900 0.209 0.000 1.114 168 G CA 1.085 46.389 45.100 0.340 0.000 0.757 168 G HN 0.490 nan 8.290 nan 0.000 0.559 169 E N 0.451 120.741 120.200 0.149 0.000 2.609 169 E HA 0.129 4.480 4.350 0.001 0.000 0.208 169 E C 1.331 177.914 176.600 -0.028 0.000 1.013 169 E CA -0.618 55.793 56.400 0.018 0.000 1.093 169 E CB -0.199 29.521 29.700 0.032 0.000 1.129 169 E HN 0.621 nan 8.360 nan 0.000 0.450 170 F N 0.862 120.864 119.950 0.087 0.000 2.192 170 F HA -0.197 4.330 4.527 0.001 0.000 0.301 170 F C 1.919 177.859 175.800 0.233 0.000 1.079 170 F CA 1.300 59.416 58.000 0.193 0.000 1.303 170 F CB -0.355 38.798 39.000 0.254 0.000 1.024 170 F HN 0.047 nan 8.300 nan 0.000 0.494 171 E N 0.695 120.389 120.200 -0.843 0.000 2.160 171 E HA -0.207 4.143 4.350 0.001 0.000 0.195 171 E C 2.240 178.753 176.600 -0.145 0.000 0.991 171 E CA 1.176 57.256 56.400 -0.534 0.000 0.810 171 E CB -0.109 29.212 29.700 -0.632 0.000 0.742 171 E HN 0.497 nan 8.360 nan 0.000 0.466 172 R N -0.220 120.231 120.500 -0.083 0.000 2.105 172 R HA -0.173 4.167 4.340 0.001 0.000 0.239 172 R C 2.362 178.721 176.300 0.098 0.000 1.135 172 R CA 1.263 57.367 56.100 0.006 0.000 0.967 172 R CB -0.328 29.983 30.300 0.017 0.000 0.861 172 R HN 0.206 nan 8.270 nan 0.000 0.442 173 L N 0.772 122.113 121.223 0.196 0.000 2.056 173 L HA -0.091 4.250 4.340 0.001 0.000 0.207 173 L C 1.960 179.041 176.870 0.350 0.000 1.078 173 L CA 1.537 56.573 54.840 0.327 0.000 0.749 173 L CB -0.198 42.112 42.059 0.419 0.000 0.901 173 L HN 0.124 nan 8.230 nan 0.000 0.433 174 I N -0.650 120.062 120.570 0.236 0.000 2.179 174 I HA -0.311 3.860 4.170 0.001 0.000 0.242 174 I C 2.290 178.465 176.117 0.097 0.000 1.088 174 I CA 1.586 62.937 61.300 0.085 0.000 1.357 174 I CB -0.298 37.643 38.000 -0.098 0.000 1.051 174 I HN 0.326 nan 8.210 nan 0.000 0.409 175 E N 0.078 120.312 120.200 0.057 0.000 2.152 175 E HA -0.164 4.187 4.350 0.001 0.000 0.192 175 E C 2.195 178.818 176.600 0.038 0.000 0.983 175 E CA 0.307 56.724 56.400 0.028 0.000 0.818 175 E CB -0.084 29.609 29.700 -0.013 0.000 0.758 175 E HN 0.285 nan 8.360 nan 0.000 0.467 176 R N 0.245 120.783 120.500 0.063 0.000 2.241 176 R HA -0.074 4.267 4.340 0.001 0.000 0.224 176 R C -0.139 176.031 176.300 -0.218 0.000 1.101 176 R CA 0.795 56.863 56.100 -0.054 0.000 0.995 176 R CB 0.155 30.426 30.300 -0.049 0.000 0.870 176 R HN 0.099 nan 8.270 nan 0.000 0.463 177 Y N -1.142 119.176 120.300 0.029 0.000 2.567 177 Y HA 0.184 4.734 4.550 0.001 0.000 0.333 177 Y C 0.204 176.109 175.900 0.010 0.000 1.106 177 Y CA -1.170 56.945 58.100 0.025 0.000 1.157 177 Y CB 1.125 39.609 38.460 0.041 0.000 1.277 177 Y HN -0.199 nan 8.280 nan 0.000 0.490 178 D N 1.548 122.032 120.400 0.141 0.000 2.943 178 D HA 0.215 4.855 4.640 0.001 0.000 0.249 178 D C -1.216 175.121 176.300 0.062 0.000 1.231 178 D CA 0.204 54.243 54.000 0.066 0.000 0.979 178 D CB 0.028 40.850 40.800 0.037 0.000 1.053 178 D HN 0.156 nan 8.370 nan 0.000 0.504 179 V N 3.536 123.488 119.914 0.063 0.000 2.427 179 V HA 0.327 4.447 4.120 0.001 0.000 0.286 179 V C -1.666 174.432 176.094 0.006 0.000 1.034 179 V CA -1.276 61.046 62.300 0.036 0.000 0.893 179 V CB 1.746 33.588 31.823 0.032 0.000 0.982 179 V HN 0.304 nan 8.190 nan 0.000 0.452 180 P HA 0.478 nan 4.420 nan 0.000 0.274 180 P C -1.017 176.269 177.300 -0.024 0.000 1.237 180 P CA -0.247 62.847 63.100 -0.009 0.000 0.793 180 P CB 1.308 33.006 31.700 -0.003 0.000 0.977 181 I N 1.396 121.949 120.570 -0.027 0.000 2.534 181 I HA 0.143 4.313 4.170 0.001 0.000 0.286 181 I C 0.118 176.217 176.117 -0.029 0.000 1.094 181 I CA -0.800 60.476 61.300 -0.040 0.000 1.055 181 I CB 1.928 39.900 38.000 -0.047 0.000 1.225 181 I HN 0.402 nan 8.210 nan 0.000 0.435 182 D N 4.005 124.387 120.400 -0.029 0.000 2.433 182 D HA 0.063 4.703 4.640 0.001 0.000 0.255 182 D C 0.927 177.214 176.300 -0.021 0.000 1.226 182 D CA -0.388 53.600 54.000 -0.020 0.000 1.015 182 D CB 0.842 41.633 40.800 -0.014 0.000 1.091 182 D HN 0.602 nan 8.370 nan 0.000 0.527 183 E N -0.671 119.520 120.200 -0.015 0.000 2.072 183 E HA -0.249 4.101 4.350 0.001 0.000 0.191 183 E C 1.721 178.311 176.600 -0.016 0.000 0.985 183 E CA 0.802 57.194 56.400 -0.013 0.000 0.801 183 E CB 0.057 29.753 29.700 -0.008 0.000 0.750 183 E HN 0.440 nan 8.360 nan 0.000 0.452 184 K N 0.607 120.997 120.400 -0.018 0.000 2.097 184 K HA -0.187 4.134 4.320 0.001 0.000 0.206 184 K C 1.799 178.377 176.600 -0.036 0.000 1.049 184 K CA 1.517 57.790 56.287 -0.022 0.000 0.933 184 K CB 0.030 32.518 32.500 -0.020 0.000 0.717 184 K HN 0.202 nan 8.250 nan 0.000 0.442 185 E N 0.264 120.437 120.200 -0.044 0.000 2.106 185 E HA -0.199 4.151 4.350 0.001 0.000 0.192 185 E C 1.875 178.445 176.600 -0.049 0.000 0.984 185 E CA 1.004 57.366 56.400 -0.062 0.000 0.806 185 E CB -0.005 29.650 29.700 -0.074 0.000 0.750 185 E HN 0.265 nan 8.360 nan 0.000 0.458 186 E N 1.538 121.717 120.200 -0.034 0.000 2.058 186 E HA -0.198 4.152 4.350 0.001 0.000 0.194 186 E C 1.939 178.532 176.600 -0.012 0.000 0.997 186 E CA 1.363 57.750 56.400 -0.022 0.000 0.801 186 E CB 0.018 29.708 29.700 -0.017 0.000 0.746 186 E HN 0.028 nan 8.360 nan 0.000 0.450 187 R N 0.078 120.569 120.500 -0.014 0.000 2.096 187 R HA -0.078 4.263 4.340 0.001 0.000 0.235 187 R C 2.589 178.884 176.300 -0.009 0.000 1.127 187 R CA 1.483 57.578 56.100 -0.008 0.000 0.968 187 R CB -0.661 29.633 30.300 -0.010 0.000 0.861 187 R HN 0.384 nan 8.270 nan 0.000 0.440 188 I N 0.799 121.354 120.570 -0.026 0.000 2.286 188 I HA -0.242 3.929 4.170 0.001 0.000 0.245 188 I C 2.388 178.499 176.117 -0.011 0.000 1.104 188 I CA 0.958 62.236 61.300 -0.037 0.000 1.397 188 I CB -0.291 37.659 38.000 -0.082 0.000 1.072 188 I HN 0.070 nan 8.210 nan 0.000 0.417 189 L N 0.507 121.732 121.223 0.004 0.000 2.079 189 L HA -0.241 4.099 4.340 0.001 0.000 0.210 189 L C 2.460 179.398 176.870 0.114 0.000 1.081 189 L CA 1.548 56.439 54.840 0.084 0.000 0.752 189 L CB -0.578 41.520 42.059 0.065 0.000 0.896 189 L HN 0.297 nan 8.230 nan 0.000 0.433 190 E N 0.078 120.313 120.200 0.058 0.000 2.110 190 E HA -0.216 4.135 4.350 0.001 0.000 0.193 190 E C 2.231 178.870 176.600 0.066 0.000 0.988 190 E CA 1.152 57.584 56.400 0.054 0.000 0.804 190 E CB -0.005 29.712 29.700 0.028 0.000 0.745 190 E HN 0.519 nan 8.360 nan 0.000 0.458 191 I N 0.582 121.185 120.570 0.055 0.000 2.333 191 I HA -0.215 3.956 4.170 0.001 0.000 0.246 191 I C 2.196 178.359 176.117 0.076 0.000 1.106 191 I CA 0.821 62.154 61.300 0.054 0.000 1.411 191 I CB -0.206 37.815 38.000 0.034 0.000 1.082 191 I HN 0.119 nan 8.210 nan 0.000 0.420 192 L N 0.345 121.612 121.223 0.074 0.000 2.191 192 L HA -0.152 4.188 4.340 0.001 0.000 0.212 192 L C 2.684 179.716 176.870 0.270 0.000 1.103 192 L CA 1.054 55.933 54.840 0.065 0.000 0.769 192 L CB -0.551 41.417 42.059 -0.152 0.000 0.908 192 L HN 0.179 nan 8.230 nan 0.000 0.438 193 R N 0.156 120.832 120.500 0.294 0.000 2.081 193 R HA -0.167 4.174 4.340 0.001 0.000 0.235 193 R C 2.198 178.598 176.300 0.167 0.000 1.131 193 R CA 1.501 57.739 56.100 0.229 0.000 0.960 193 R CB -0.173 30.193 30.300 0.111 0.000 0.856 193 R HN 0.451 nan 8.270 nan 0.000 0.436 194 E N -0.059 120.220 120.200 0.131 0.000 2.051 194 E HA -0.138 4.212 4.350 0.001 0.000 0.192 194 E C 0.359 177.049 176.600 0.150 0.000 0.991 194 E CA 0.802 57.270 56.400 0.114 0.000 0.799 194 E CB 0.014 29.766 29.700 0.086 0.000 0.748 194 E HN 0.078 nan 8.360 nan 0.000 0.449 195 N N -0.800 117.997 118.700 0.161 0.000 2.621 195 N HA 0.112 4.852 4.740 0.001 0.000 0.271 195 N C -2.575 173.031 175.510 0.160 0.000 1.181 195 N CA -1.881 51.298 53.050 0.215 0.000 0.805 195 N CB 1.324 39.922 38.487 0.185 0.000 1.351 195 N HN -0.282 nan 8.380 nan 0.000 0.539 196 P HA -0.014 nan 4.420 nan 0.000 0.223 196 P C 0.367 177.399 177.300 -0.447 0.000 1.144 196 P CA 1.103 63.990 63.100 -0.356 0.000 0.783 196 P CB 0.090 31.329 31.700 -0.768 0.000 0.771 197 W N -0.394 120.904 121.300 -0.002 0.000 3.151 197 W HA 0.205 4.865 4.660 0.001 0.000 0.424 197 W C -0.236 176.267 176.519 -0.027 0.000 1.012 197 W CA -0.174 57.154 57.345 -0.028 0.000 2.018 197 W CB -0.539 28.906 29.460 -0.024 0.000 1.087 197 W HN -0.169 nan 8.180 nan 0.000 0.740 198 T N 3.090 117.716 114.554 0.120 0.000 2.834 198 T HA 0.121 4.471 4.350 0.001 0.000 0.298 198 T C -2.058 172.669 174.700 0.044 0.000 0.966 198 T CA -0.884 61.267 62.100 0.085 0.000 1.141 198 T CB 0.858 69.769 68.868 0.071 0.000 0.905 198 T HN -0.226 nan 8.240 nan 0.000 0.535 199 P HA 0.139 nan 4.420 nan 0.000 0.269 199 P C 0.577 177.912 177.300 0.058 0.000 1.209 199 P CA -0.185 62.904 63.100 -0.018 0.000 0.776 199 P CB 0.515 32.222 31.700 0.012 0.000 0.876 200 H N 0.670 119.735 119.070 -0.009 0.000 2.387 200 H HA -0.148 4.409 4.556 0.001 0.000 0.299 200 H C 1.667 176.990 175.328 -0.008 0.000 1.090 200 H CA 1.188 57.213 56.048 -0.040 0.000 1.332 200 H CB 0.121 29.831 29.762 -0.087 0.000 1.386 200 H HN 0.610 nan 8.280 nan 0.000 0.516 201 D N 0.968 121.455 120.400 0.144 0.000 2.117 201 D HA -0.194 4.447 4.640 0.001 0.000 0.197 201 D C 1.944 178.323 176.300 0.132 0.000 0.987 201 D CA 1.202 55.277 54.000 0.125 0.000 0.829 201 D CB -0.228 40.645 40.800 0.121 0.000 0.961 201 D HN 0.350 nan 8.370 nan 0.000 0.460 202 E N 1.153 121.418 120.200 0.108 0.000 2.106 202 E HA -0.106 4.244 4.350 0.001 0.000 0.192 202 E C 2.336 178.976 176.600 0.066 0.000 0.984 202 E CA 0.737 57.186 56.400 0.082 0.000 0.806 202 E CB -0.376 29.362 29.700 0.064 0.000 0.750 202 E HN 0.449 nan 8.360 nan 0.000 0.458 203 I N 0.365 120.977 120.570 0.071 0.000 2.179 203 I HA -0.264 3.906 4.170 0.001 0.000 0.242 203 I C 2.418 178.555 176.117 0.034 0.000 1.088 203 I CA 0.981 62.308 61.300 0.046 0.000 1.357 203 I CB -0.542 37.480 38.000 0.037 0.000 1.051 203 I HN 0.200 nan 8.210 nan 0.000 0.409 204 A N 0.900 123.747 122.820 0.045 0.000 1.859 204 A HA -0.282 4.039 4.320 0.001 0.000 0.217 204 A C 2.458 180.081 177.584 0.064 0.000 1.198 204 A CA 1.955 54.019 52.037 0.046 0.000 0.629 204 A CB -0.836 18.199 19.000 0.059 0.000 0.830 204 A HN 0.295 nan 8.150 nan 0.000 0.446 205 R N -0.772 119.786 120.500 0.097 0.000 2.119 205 R HA -0.182 4.158 4.340 0.001 0.000 0.246 205 R C 2.485 178.805 176.300 0.034 0.000 1.146 205 R CA 1.973 58.126 56.100 0.088 0.000 0.962 205 R CB -0.242 30.099 30.300 0.068 0.000 0.863 205 R HN 0.544 nan 8.270 nan 0.000 0.442 206 R N -0.246 120.269 120.500 0.025 0.000 2.115 206 R HA -0.018 4.323 4.340 0.001 0.000 0.226 206 R C 2.081 178.389 176.300 0.013 0.000 1.100 206 R CA 0.870 56.977 56.100 0.012 0.000 0.980 206 R CB 0.004 30.312 30.300 0.014 0.000 0.875 206 R HN 0.267 nan 8.270 nan 0.000 0.445 207 L N -0.703 120.530 121.223 0.016 0.000 2.567 207 L HA 0.205 4.545 4.340 0.001 0.000 0.225 207 L C 0.932 177.811 176.870 0.015 0.000 1.119 207 L CA 0.316 55.163 54.840 0.011 0.000 0.871 207 L CB 0.328 42.389 42.059 0.004 0.000 1.036 207 L HN 0.412 nan 8.230 nan 0.000 0.459 208 G N 0.874 109.688 108.800 0.024 0.000 2.160 208 G HA2 -0.249 3.711 3.960 0.001 0.000 0.244 208 G HA3 -0.249 3.711 3.960 0.001 0.000 0.244 208 G C 0.007 174.925 174.900 0.031 0.000 1.022 208 G CA 0.074 45.191 45.100 0.029 0.000 0.741 208 G HN 0.225 nan 8.290 nan 0.000 0.508 209 L N 0.139 121.380 121.223 0.031 0.000 2.335 209 L HA 0.784 5.124 4.340 0.001 0.000 0.268 209 L C 1.235 178.126 176.870 0.036 0.000 1.016 209 L CA -0.509 54.346 54.840 0.026 0.000 0.805 209 L CB 1.653 43.716 42.059 0.008 0.000 1.311 209 L HN 0.369 nan 8.230 nan 0.000 0.456 210 S N -0.978 114.741 115.700 0.032 0.000 2.672 210 S HA 0.289 4.759 4.470 0.001 0.000 0.276 210 S C 0.838 175.452 174.600 0.024 0.000 1.207 210 S CA -0.824 57.399 58.200 0.038 0.000 1.002 210 S CB 1.653 64.884 63.200 0.052 0.000 0.998 210 S HN 0.302 nan 8.310 nan 0.000 0.542 211 V N 1.959 121.891 119.914 0.029 0.000 2.343 211 V HA -0.160 3.960 4.120 0.001 0.000 0.247 211 V C 2.719 178.795 176.094 -0.031 0.000 1.051 211 V CA 2.405 64.709 62.300 0.007 0.000 1.036 211 V CB -1.429 30.417 31.823 0.039 0.000 0.654 211 V HN 0.968 nan 8.190 nan 0.000 0.451 212 S N -0.310 115.408 115.700 0.030 0.000 2.368 212 S HA -0.234 4.236 4.470 0.001 0.000 0.225 212 S C 1.872 176.474 174.600 0.004 0.000 1.030 212 S CA 1.553 59.775 58.200 0.038 0.000 0.999 212 S CB -0.329 62.965 63.200 0.156 0.000 0.844 212 S HN 0.698 nan 8.310 nan 0.000 0.459 213 E N 0.614 120.824 120.200 0.017 0.000 2.110 213 E HA -0.087 4.263 4.350 0.001 0.000 0.193 213 E C 2.076 178.639 176.600 -0.062 0.000 0.988 213 E CA 1.029 57.428 56.400 -0.001 0.000 0.804 213 E CB -0.206 29.504 29.700 0.017 0.000 0.745 213 E HN 0.288 nan 8.360 nan 0.000 0.458 214 V N 1.311 121.161 119.914 -0.107 0.000 2.307 214 V HA -0.229 3.892 4.120 0.001 0.000 0.245 214 V C 2.027 177.927 176.094 -0.323 0.000 1.045 214 V CA 1.777 63.961 62.300 -0.194 0.000 1.024 214 V CB -0.342 31.353 31.823 -0.213 0.000 0.651 214 V HN 0.213 nan 8.190 nan 0.000 0.449 215 E N -0.233 119.737 120.200 -0.384 0.000 2.028 215 E HA 0.228 4.579 4.350 0.001 0.000 0.190 215 E C 1.291 177.729 176.600 -0.270 0.000 0.984 215 E CA 0.713 56.746 56.400 -0.613 0.000 0.800 215 E CB -0.167 29.152 29.700 -0.635 0.000 0.758 215 E HN 0.621 nan 8.360 nan 0.000 0.448 216 G N 1.533 110.278 108.800 -0.092 0.000 2.796 216 G HA2 -0.274 3.686 3.960 0.001 0.000 0.226 216 G HA3 -0.274 3.686 3.960 0.001 0.000 0.226 216 G C -0.532 174.433 174.900 0.109 0.000 1.381 216 G CA -0.046 45.060 45.100 0.011 0.000 0.867 216 G HN 0.241 nan 8.290 nan 0.000 0.552 217 E N 0.245 120.502 120.200 0.095 0.000 2.343 217 E HA 0.441 4.791 4.350 0.001 0.000 0.269 217 E C 0.820 177.511 176.600 0.151 0.000 1.047 217 E CA -0.373 56.095 56.400 0.113 0.000 0.874 217 E CB 0.470 30.209 29.700 0.066 0.000 1.033 217 E HN 0.433 nan 8.360 nan 0.000 0.409 218 K N 3.403 123.877 120.400 0.123 0.000 2.686 218 K HA 0.097 4.417 4.320 0.001 0.000 0.244 218 K C -0.773 175.901 176.600 0.124 0.000 1.262 218 K CA 0.096 56.422 56.287 0.065 0.000 1.199 218 K CB -0.462 31.942 32.500 -0.160 0.000 1.428 218 K HN 0.367 nan 8.250 nan 0.000 0.247 219 D N -0.546 119.950 120.400 0.162 0.000 2.886 219 D HA 0.170 4.810 4.640 0.001 0.000 0.216 219 D C -2.343 174.040 176.300 0.139 0.000 1.256 219 D CA -1.946 52.157 54.000 0.171 0.000 0.844 219 D CB 2.115 42.976 40.800 0.102 0.000 1.669 219 D HN -0.212 nan 8.370 nan 0.000 0.513 220 P HA -0.106 nan 4.420 nan 0.000 0.218 220 P C 0.436 177.767 177.300 0.052 0.000 1.148 220 P CA 1.003 64.148 63.100 0.075 0.000 0.822 220 P CB 0.245 31.974 31.700 0.047 0.000 0.784 221 E N -0.881 119.350 120.200 0.051 0.000 2.511 221 E HA 0.011 4.361 4.350 0.001 0.000 0.196 221 E C 0.989 177.609 176.600 0.033 0.000 1.066 221 E CA 0.220 56.641 56.400 0.035 0.000 0.871 221 E CB -0.028 29.690 29.700 0.030 0.000 0.863 221 E HN 0.207 nan 8.360 nan 0.000 0.520 222 S N -0.084 115.641 115.700 0.042 0.000 2.623 222 S HA 0.290 4.761 4.470 0.001 0.000 0.278 222 S C -0.143 174.472 174.600 0.025 0.000 1.148 222 S CA -0.542 57.680 58.200 0.037 0.000 1.028 222 S CB 1.419 64.649 63.200 0.050 0.000 1.145 222 S HN 0.053 nan 8.310 nan 0.000 0.523 223 S N -0.509 115.202 115.700 0.018 0.000 2.605 223 S HA 0.738 5.208 4.470 0.001 0.000 0.308 223 S C -0.364 174.226 174.600 -0.017 0.000 1.113 223 S CA 0.328 58.528 58.200 -0.001 0.000 1.049 223 S CB 0.311 63.511 63.200 -0.000 0.000 1.001 223 S HN 1.330 nan 8.310 nan 0.000 0.480 224 G N 3.283 112.058 108.800 -0.041 0.000 2.369 224 G HA2 0.174 4.135 3.960 0.001 0.000 0.293 224 G HA3 0.174 4.135 3.960 0.001 0.000 0.293 224 G C -0.028 174.808 174.900 -0.107 0.000 1.301 224 G CA -0.221 44.826 45.100 -0.088 0.000 0.913 224 G HN 0.733 nan 8.290 nan 0.000 0.540 225 I N -0.176 120.281 120.570 -0.189 0.000 2.406 225 I HA 0.159 4.329 4.170 0.001 0.000 0.249 225 I C 2.317 178.460 176.117 0.043 0.000 1.122 225 I CA 1.088 62.284 61.300 -0.172 0.000 1.431 225 I CB -0.661 37.195 38.000 -0.240 0.000 1.087 225 I HN 0.619 nan 8.210 nan 0.000 0.424 226 Y N -0.611 119.697 120.300 0.013 0.000 2.165 226 Y HA -0.292 4.258 4.550 0.000 0.000 0.286 226 Y C 2.962 178.923 175.900 0.101 0.000 1.155 226 Y CA 1.110 59.264 58.100 0.089 0.000 1.164 226 Y CB -0.513 37.954 38.460 0.012 0.000 0.978 226 Y HN 0.197 nan 8.280 nan 0.000 0.513 227 S N 0.335 116.152 115.700 0.194 0.000 2.348 227 S HA -0.199 4.271 4.470 0.001 0.000 0.221 227 S C 1.996 176.645 174.600 0.082 0.000 1.033 227 S CA 1.288 59.562 58.200 0.124 0.000 1.010 227 S CB -0.644 62.593 63.200 0.061 0.000 0.891 227 S HN 0.362 nan 8.310 nan 0.000 0.442 228 L N 0.648 121.866 121.223 -0.009 0.000 1.990 228 L HA -0.065 4.275 4.340 0.001 0.000 0.213 228 L C 1.982 178.806 176.870 -0.077 0.000 1.072 228 L CA 2.107 56.876 54.840 -0.118 0.000 0.755 228 L CB -1.181 40.710 42.059 -0.281 0.000 0.889 228 L HN 0.558 nan 8.230 nan 0.000 0.432 229 W N -0.523 120.822 121.300 0.075 0.000 2.374 229 W HA -0.174 4.486 4.660 0.001 0.000 0.288 229 W C 2.724 179.286 176.519 0.072 0.000 1.218 229 W CA 0.933 58.322 57.345 0.073 0.000 1.245 229 W CB -0.375 29.143 29.460 0.096 0.000 1.126 229 W HN 0.135 nan 8.180 nan 0.000 0.545 230 S N -0.028 115.879 115.700 0.346 0.000 2.356 230 S HA -0.225 4.246 4.470 0.001 0.000 0.223 230 S C 1.707 176.363 174.600 0.094 0.000 1.032 230 S CA 1.303 59.683 58.200 0.300 0.000 1.005 230 S CB -0.432 62.983 63.200 0.358 0.000 0.867 230 S HN 0.240 nan 8.310 nan 0.000 0.449 231 R N 0.511 121.060 120.500 0.080 0.000 2.105 231 R HA -0.095 4.245 4.340 0.001 0.000 0.239 231 R C 2.053 178.345 176.300 -0.013 0.000 1.135 231 R CA 1.263 57.374 56.100 0.017 0.000 0.967 231 R CB -0.329 29.977 30.300 0.011 0.000 0.861 231 R HN 0.258 nan 8.270 nan 0.000 0.442 232 V N -0.505 119.424 119.914 0.024 0.000 2.283 232 V HA -0.185 3.935 4.120 0.001 0.000 0.243 232 V C 2.196 178.191 176.094 -0.166 0.000 1.039 232 V CA 1.507 63.789 62.300 -0.031 0.000 1.016 232 V CB -0.145 31.780 31.823 0.171 0.000 0.650 232 V HN 0.152 nan 8.190 nan 0.000 0.449 233 V N 0.944 120.815 119.914 -0.071 0.000 2.490 233 V HA -0.172 3.949 4.120 0.001 0.000 0.250 233 V C 2.445 178.380 176.094 -0.265 0.000 1.061 233 V CA 1.988 64.193 62.300 -0.158 0.000 1.064 233 V CB -0.423 31.358 31.823 -0.070 0.000 0.670 233 V HN 0.597 nan 8.190 nan 0.000 0.461 234 V N -1.805 117.917 119.914 -0.319 0.000 3.380 234 V HA -0.010 4.110 4.120 0.001 0.000 0.268 234 V C 1.380 177.380 176.094 -0.157 0.000 1.168 234 V CA 1.942 64.063 62.300 -0.299 0.000 1.156 234 V CB -1.219 30.418 31.823 -0.311 0.000 0.785 234 V HN 0.601 nan 8.190 nan 0.000 0.487 235 N N 0.216 118.822 118.700 -0.157 0.000 2.280 235 N HA 0.398 5.139 4.740 0.001 0.000 0.192 235 N C 0.110 175.572 175.510 -0.080 0.000 1.109 235 N CA -0.065 52.943 53.050 -0.070 0.000 0.855 235 N CB 0.266 38.759 38.487 0.010 0.000 0.974 235 N HN 0.484 nan 8.380 nan 0.000 0.482 236 I N 2.010 122.448 120.570 -0.219 0.000 2.269 236 I HA 0.059 4.229 4.170 0.001 0.000 0.293 236 I C 0.012 176.147 176.117 0.031 0.000 1.106 236 I CA -0.296 60.941 61.300 -0.105 0.000 1.248 236 I CB 0.246 38.135 38.000 -0.186 0.000 1.444 236 I HN 0.022 nan 8.210 nan 0.000 0.497 237 E N 4.565 124.822 120.200 0.095 0.000 2.534 237 E HA -0.114 4.237 4.350 0.001 0.000 0.264 237 E C -0.467 176.212 176.600 0.131 0.000 0.981 237 E CA 0.318 56.781 56.400 0.105 0.000 0.948 237 E CB 0.570 30.329 29.700 0.098 0.000 0.934 237 E HN 0.418 nan 8.360 nan 0.000 0.459 238 Y N 1.984 122.292 120.300 0.013 0.000 2.578 238 Y HA -0.087 4.464 4.550 0.001 0.000 0.339 238 Y C 0.489 176.404 175.900 0.025 0.000 1.231 238 Y CA 0.371 58.482 58.100 0.018 0.000 1.461 238 Y CB 0.671 39.142 38.460 0.018 0.000 1.323 238 Y HN 0.422 nan 8.280 nan 0.000 0.590 239 D N 5.368 125.498 120.400 -0.450 0.000 2.432 239 D HA 0.048 4.688 4.640 0.001 0.000 0.265 239 D C 0.630 176.652 176.300 -0.463 0.000 1.160 239 D CA -0.171 53.643 54.000 -0.310 0.000 0.911 239 D CB 0.538 41.213 40.800 -0.207 0.000 1.052 239 D HN 0.849 nan 8.370 nan 0.000 0.508 240 E N 2.789 122.848 120.200 -0.235 0.000 2.160 240 E HA -0.257 4.093 4.350 0.001 0.000 0.195 240 E C 1.735 178.285 176.600 -0.084 0.000 0.991 240 E CA 0.816 57.175 56.400 -0.069 0.000 0.810 240 E CB 0.280 30.052 29.700 0.121 0.000 0.742 240 E HN 0.394 nan 8.360 nan 0.000 0.466 241 R N -0.166 120.277 120.500 -0.094 0.000 2.081 241 R HA -0.109 4.231 4.340 0.001 0.000 0.235 241 R C 2.043 178.259 176.300 -0.141 0.000 1.131 241 R CA 2.150 58.197 56.100 -0.088 0.000 0.960 241 R CB -0.334 29.922 30.300 -0.072 0.000 0.856 241 R HN 0.097 nan 8.270 nan 0.000 0.436 242 T N 0.476 114.909 114.554 -0.201 0.000 2.896 242 T HA 0.068 4.419 4.350 0.001 0.000 0.263 242 T C 1.929 176.432 174.700 -0.329 0.000 1.050 242 T CA 0.886 62.797 62.100 -0.315 0.000 1.140 242 T CB -0.308 68.382 68.868 -0.296 0.000 0.877 242 T HN 0.436 nan 8.240 nan 0.000 0.457 243 A N 2.483 125.205 122.820 -0.163 0.000 1.884 243 A HA -0.272 4.048 4.320 0.001 0.000 0.219 243 A C 2.260 179.849 177.584 0.009 0.000 1.197 243 A CA 2.036 54.069 52.037 -0.006 0.000 0.637 243 A CB -0.640 18.358 19.000 -0.004 0.000 0.827 243 A HN 0.476 nan 8.150 nan 0.000 0.450 244 K N -1.221 119.163 120.400 -0.027 0.000 2.020 244 K HA -0.213 4.107 4.320 0.001 0.000 0.212 244 K C 2.317 178.896 176.600 -0.035 0.000 1.050 244 K CA 1.902 58.182 56.287 -0.012 0.000 0.929 244 K CB -0.227 32.262 32.500 -0.018 0.000 0.714 244 K HN 0.263 nan 8.250 nan 0.000 0.443 245 R N 0.100 120.534 120.500 -0.111 0.000 2.081 245 R HA -0.083 4.257 4.340 0.001 0.000 0.235 245 R C 2.275 178.528 176.300 -0.078 0.000 1.131 245 R CA 1.368 57.393 56.100 -0.125 0.000 0.960 245 R CB -0.578 29.602 30.300 -0.201 0.000 0.856 245 R HN 0.361 nan 8.270 nan 0.000 0.436 246 H N -0.513 118.532 119.070 -0.041 0.000 2.270 246 H HA -0.048 4.509 4.556 0.001 0.000 0.299 246 H C 2.101 177.391 175.328 -0.062 0.000 1.077 246 H CA 1.659 57.673 56.048 -0.057 0.000 1.294 246 H CB -0.628 29.093 29.762 -0.070 0.000 1.371 246 H HN -0.030 nan 8.280 nan 0.000 0.491 247 V N 0.906 120.876 119.914 0.093 0.000 2.469 247 V HA -0.240 3.880 4.120 0.001 0.000 0.251 247 V C 2.482 178.603 176.094 0.045 0.000 1.064 247 V CA 1.984 64.309 62.300 0.042 0.000 1.066 247 V CB -0.327 31.532 31.823 0.060 0.000 0.667 247 V HN 0.291 nan 8.190 nan 0.000 0.461 248 K N -0.920 119.504 120.400 0.041 0.000 2.186 248 K HA -0.005 4.315 4.320 0.001 0.000 0.202 248 K C 2.399 179.022 176.600 0.038 0.000 1.052 248 K CA 0.456 56.766 56.287 0.038 0.000 0.965 248 K CB 0.008 32.521 32.500 0.022 0.000 0.746 248 K HN 0.206 nan 8.250 nan 0.000 0.457 249 R N 0.809 121.329 120.500 0.035 0.000 2.066 249 R HA -0.101 4.240 4.340 0.001 0.000 0.232 249 R C 2.328 178.653 176.300 0.041 0.000 1.131 249 R CA 1.731 57.852 56.100 0.035 0.000 0.955 249 R CB -0.233 30.093 30.300 0.043 0.000 0.851 249 R HN 0.351 nan 8.270 nan 0.000 0.432 250 R N 0.396 120.915 120.500 0.032 0.000 2.090 250 R HA -0.050 4.290 4.340 0.001 0.000 0.228 250 R C 1.134 177.508 176.300 0.123 0.000 1.110 250 R CA 1.561 57.676 56.100 0.025 0.000 0.973 250 R CB -0.414 29.816 30.300 -0.118 0.000 0.869 250 R HN -0.017 nan 8.270 nan 0.000 0.440 251 D N 0.908 121.409 120.400 0.169 0.000 2.149 251 D HA -0.116 4.524 4.640 0.001 0.000 0.198 251 D C 2.002 178.388 176.300 0.143 0.000 0.990 251 D CA 1.227 55.352 54.000 0.209 0.000 0.839 251 D CB -0.100 40.800 40.800 0.168 0.000 0.948 251 D HN 0.310 nan 8.370 nan 0.000 0.460 252 R N -0.226 120.334 120.500 0.101 0.000 2.075 252 R HA 0.075 4.416 4.340 0.001 0.000 0.226 252 R C 2.474 178.818 176.300 0.073 0.000 1.114 252 R CA 0.307 56.453 56.100 0.077 0.000 0.972 252 R CB -0.273 30.059 30.300 0.053 0.000 0.869 252 R HN 0.212 nan 8.270 nan 0.000 0.437 253 L N 0.667 121.927 121.223 0.061 0.000 1.990 253 L HA -0.270 4.071 4.340 0.001 0.000 0.213 253 L C 2.460 179.363 176.870 0.054 0.000 1.072 253 L CA 1.079 55.939 54.840 0.034 0.000 0.755 253 L CB -0.626 41.440 42.059 0.011 0.000 0.889 253 L HN 0.200 nan 8.230 nan 0.000 0.432 254 L N -0.047 121.250 121.223 0.123 0.000 2.021 254 L HA -0.260 4.081 4.340 0.001 0.000 0.215 254 L C 2.644 179.682 176.870 0.281 0.000 1.074 254 L CA 1.903 56.873 54.840 0.216 0.000 0.760 254 L CB -0.717 41.530 42.059 0.314 0.000 0.889 254 L HN 0.253 nan 8.230 nan 0.000 0.433 255 E N -0.253 120.076 120.200 0.214 0.000 2.106 255 E HA -0.172 4.179 4.350 0.001 0.000 0.192 255 E C 2.013 178.731 176.600 0.196 0.000 0.984 255 E CA 1.229 57.756 56.400 0.211 0.000 0.806 255 E CB -0.265 29.508 29.700 0.123 0.000 0.750 255 E HN 0.647 nan 8.360 nan 0.000 0.458 256 E N 0.888 121.160 120.200 0.120 0.000 2.152 256 E HA -0.067 4.283 4.350 0.001 0.000 0.192 256 E C 2.475 179.134 176.600 0.097 0.000 0.983 256 E CA 0.253 56.704 56.400 0.086 0.000 0.818 256 E CB -0.432 29.286 29.700 0.031 0.000 0.758 256 E HN 0.281 nan 8.360 nan 0.000 0.467 257 L N -0.080 121.163 121.223 0.033 0.000 2.042 257 L HA -0.208 4.133 4.340 0.001 0.000 0.210 257 L C 2.528 179.427 176.870 0.049 0.000 1.076 257 L CA 1.423 56.190 54.840 -0.121 0.000 0.749 257 L CB -0.548 41.139 42.059 -0.620 0.000 0.893 257 L HN 0.078 nan 8.230 nan 0.000 0.432 258 Y N 0.279 120.702 120.300 0.205 0.000 2.200 258 Y HA -0.236 4.315 4.550 0.001 0.000 0.290 258 Y C 2.627 178.631 175.900 0.173 0.000 1.137 258 Y CA 1.423 59.676 58.100 0.256 0.000 1.163 258 Y CB -0.076 38.507 38.460 0.205 0.000 0.988 258 Y HN 0.197 nan 8.280 nan 0.000 0.518 259 E N -1.135 119.235 120.200 0.283 0.000 2.077 259 E HA -0.283 4.067 4.350 0.001 0.000 0.193 259 E C 1.892 178.606 176.600 0.191 0.000 0.989 259 E CA 1.291 57.804 56.400 0.188 0.000 0.800 259 E CB -0.348 29.428 29.700 0.127 0.000 0.746 259 E HN 0.646 nan 8.360 nan 0.000 0.452 260 H N 0.191 119.299 119.070 0.062 0.000 2.352 260 H HA -0.159 4.397 4.556 0.001 0.000 0.299 260 H C 2.309 177.670 175.328 0.055 0.000 1.097 260 H CA 0.906 56.973 56.048 0.032 0.000 1.311 260 H CB 0.162 29.916 29.762 -0.013 0.000 1.377 260 H HN 0.081 nan 8.280 nan 0.000 0.504 261 L N 1.378 122.697 121.223 0.160 0.000 1.994 261 L HA -0.159 4.181 4.340 0.001 0.000 0.208 261 L C 2.094 179.019 176.870 0.090 0.000 1.071 261 L CA 1.798 56.694 54.840 0.093 0.000 0.745 261 L CB -0.617 41.521 42.059 0.131 0.000 0.892 261 L HN 0.322 nan 8.230 nan 0.000 0.431 262 E N -0.592 119.680 120.200 0.120 0.000 2.049 262 E HA -0.312 4.039 4.350 0.001 0.000 0.198 262 E C 2.098 178.726 176.600 0.048 0.000 1.007 262 E CA 1.716 58.161 56.400 0.075 0.000 0.809 262 E CB -0.176 29.580 29.700 0.093 0.000 0.749 262 E HN 0.626 nan 8.360 nan 0.000 0.450 263 E N 0.807 121.053 120.200 0.077 0.000 2.017 263 E HA -0.183 4.168 4.350 0.001 0.000 0.193 263 E C 2.212 178.840 176.600 0.048 0.000 0.997 263 E CA 0.782 57.218 56.400 0.060 0.000 0.804 263 E CB -0.080 29.670 29.700 0.084 0.000 0.757 263 E HN 0.180 nan 8.360 nan 0.000 0.448 264 L N 0.743 122.021 121.223 0.091 0.000 2.141 264 L HA -0.150 4.190 4.340 0.001 0.000 0.209 264 L C 2.388 179.284 176.870 0.045 0.000 1.094 264 L CA 1.512 56.389 54.840 0.062 0.000 0.763 264 L CB -0.290 41.807 42.059 0.063 0.000 0.908 264 L HN 0.235 nan 8.230 nan 0.000 0.437 265 S N -0.890 114.835 115.700 0.043 0.000 2.370 265 S HA -0.243 4.227 4.470 0.001 0.000 0.226 265 S C 1.668 176.252 174.600 -0.025 0.000 1.033 265 S CA 1.344 59.562 58.200 0.030 0.000 1.011 265 S CB -0.598 62.574 63.200 -0.047 0.000 0.852 265 S HN 0.554 nan 8.310 nan 0.000 0.457 266 E N 1.383 121.547 120.200 -0.060 0.000 2.209 266 E HA -0.129 4.222 4.350 0.001 0.000 0.196 266 E C 2.234 178.758 176.600 -0.127 0.000 0.993 266 E CA 0.841 57.189 56.400 -0.087 0.000 0.819 266 E CB -0.221 29.440 29.700 -0.065 0.000 0.745 266 E HN 0.602 nan 8.360 nan 0.000 0.477 267 R N -0.566 119.815 120.500 -0.198 0.000 2.241 267 R HA -0.129 4.211 4.340 0.001 0.000 0.224 267 R C 1.111 177.093 176.300 -0.530 0.000 1.101 267 R CA 1.077 56.944 56.100 -0.388 0.000 0.995 267 R CB 0.029 30.018 30.300 -0.517 0.000 0.870 267 R HN 0.294 nan 8.270 nan 0.000 0.463 268 Y N -0.449 119.794 120.300 -0.095 0.000 2.678 268 Y HA 0.156 4.707 4.550 0.001 0.000 0.274 268 Y C 0.314 176.138 175.900 -0.125 0.000 1.114 268 Y CA -0.665 57.370 58.100 -0.108 0.000 1.274 268 Y CB 0.151 38.535 38.460 -0.127 0.000 1.438 268 Y HN -0.140 nan 8.280 nan 0.000 0.493 269 L N -0.186 121.034 121.223 -0.005 0.000 2.334 269 L HA 0.558 4.899 4.340 0.001 0.000 0.273 269 L C 0.886 177.665 176.870 -0.151 0.000 1.013 269 L CA -1.298 53.468 54.840 -0.123 0.000 0.816 269 L CB 1.272 43.146 42.059 -0.309 0.000 1.278 269 L HN 0.240 nan 8.230 nan 0.000 0.431 270 R N 0.378 120.835 120.500 -0.072 0.000 2.193 270 R HA -0.010 4.330 4.340 0.001 0.000 0.213 270 R C -0.155 176.130 176.300 -0.024 0.000 1.055 270 R CA 0.908 56.990 56.100 -0.030 0.000 0.995 270 R CB -0.798 29.515 30.300 0.022 0.000 0.893 270 R HN 0.929 nan 8.270 nan 0.000 0.459 271 H N 0.530 119.532 119.070 -0.112 0.000 2.746 271 H HA 0.467 5.023 4.556 0.001 0.000 0.269 271 H C -2.326 172.826 175.328 -0.294 0.000 1.248 271 H CA -3.006 52.933 56.048 -0.182 0.000 1.258 271 H CB 0.461 30.102 29.762 -0.201 0.000 1.441 271 H HN -0.055 nan 8.280 nan 0.000 0.508 272 P HA -0.145 nan 4.420 nan 0.000 0.264 272 P C -0.151 176.950 177.300 -0.330 0.000 1.173 272 P CA 0.206 63.162 63.100 -0.241 0.000 0.761 272 P CB 1.132 32.774 31.700 -0.097 0.000 0.794 273 L N 3.066 124.129 121.223 -0.266 0.000 2.282 273 L HA 0.190 4.530 4.340 0.001 0.000 0.287 273 L C 1.244 178.136 176.870 0.037 0.000 1.075 273 L CA -0.125 54.592 54.840 -0.205 0.000 0.839 273 L CB 0.186 42.168 42.059 -0.130 0.000 1.219 273 L HN 0.471 nan 8.230 nan 0.000 0.434 274 T N -1.141 113.490 114.554 0.129 0.000 2.943 274 T HA 0.287 4.638 4.350 0.001 0.000 0.284 274 T C 1.053 175.907 174.700 0.256 0.000 1.015 274 T CA -0.865 61.352 62.100 0.196 0.000 1.042 274 T CB 1.944 70.910 68.868 0.163 0.000 1.055 274 T HN 0.474 nan 8.240 nan 0.000 0.500 275 R N 1.072 121.674 120.500 0.171 0.000 2.113 275 R HA -0.144 4.196 4.340 0.001 0.000 0.244 275 R C 2.422 178.754 176.300 0.053 0.000 1.142 275 R CA 2.156 58.260 56.100 0.005 0.000 0.953 275 R CB -0.859 29.267 30.300 -0.290 0.000 0.860 275 R HN 0.805 nan 8.270 nan 0.000 0.438 276 R N -1.233 119.315 120.500 0.080 0.000 2.081 276 R HA -0.182 4.158 4.340 0.001 0.000 0.235 276 R C 2.120 178.511 176.300 0.151 0.000 1.131 276 R CA 1.854 58.004 56.100 0.083 0.000 0.960 276 R CB -0.703 29.649 30.300 0.086 0.000 0.856 276 R HN 0.468 nan 8.270 nan 0.000 0.436 277 W N 0.982 122.318 121.300 0.061 0.000 2.402 277 W HA -0.086 4.575 4.660 0.001 0.000 0.286 277 W C 1.675 178.256 176.519 0.104 0.000 1.221 277 W CA 1.168 58.573 57.345 0.100 0.000 1.257 277 W CB -0.032 29.464 29.460 0.059 0.000 1.120 277 W HN 0.049 nan 8.180 nan 0.000 0.551 278 I N -0.804 119.968 120.570 0.336 0.000 2.286 278 I HA -0.283 3.887 4.170 0.001 0.000 0.245 278 I C 2.148 178.268 176.117 0.006 0.000 1.104 278 I CA 0.955 62.365 61.300 0.185 0.000 1.397 278 I CB -0.906 37.215 38.000 0.202 0.000 1.072 278 I HN -0.238 nan 8.210 nan 0.000 0.417 279 V N 0.451 120.363 119.914 -0.003 0.000 2.407 279 V HA -0.259 3.861 4.120 0.001 0.000 0.248 279 V C 2.184 178.202 176.094 -0.126 0.000 1.055 279 V CA 1.839 64.103 62.300 -0.060 0.000 1.049 279 V CB -0.496 31.296 31.823 -0.051 0.000 0.662 279 V HN 0.416 nan 8.190 nan 0.000 0.455 280 E N -1.511 118.590 120.200 -0.165 0.000 2.481 280 E HA -0.027 4.324 4.350 0.001 0.000 0.195 280 E C 1.081 177.321 176.600 -0.601 0.000 1.047 280 E CA 0.291 56.502 56.400 -0.315 0.000 0.867 280 E CB 0.111 29.638 29.700 -0.288 0.000 0.858 280 E HN 0.717 nan 8.360 nan 0.000 0.513 281 H N -1.261 117.493 119.070 -0.527 0.000 2.567 281 H HA 0.124 4.681 4.556 0.001 0.000 0.267 281 H C 1.178 176.287 175.328 -0.366 0.000 1.148 281 H CA -0.159 55.554 56.048 -0.559 0.000 1.031 281 H CB 0.803 29.958 29.762 -1.011 0.000 1.691 281 H HN -0.091 nan 8.280 nan 0.000 0.588 282 K N 1.859 122.148 120.400 -0.185 0.000 2.032 282 K HA -0.201 4.119 4.320 0.001 0.000 0.218 282 K C 2.174 178.698 176.600 -0.127 0.000 1.054 282 K CA 1.530 57.736 56.287 -0.134 0.000 0.941 282 K CB 0.130 32.566 32.500 -0.107 0.000 0.720 282 K HN 0.156 nan 8.250 nan 0.000 0.449 283 R N 0.556 120.980 120.500 -0.128 0.000 2.080 283 R HA -0.131 4.210 4.340 0.001 0.000 0.236 283 R C 2.025 178.258 176.300 -0.111 0.000 1.137 283 R CA 1.857 57.898 56.100 -0.097 0.000 0.943 283 R CB -0.951 29.291 30.300 -0.097 0.000 0.846 283 R HN 0.479 nan 8.270 nan 0.000 0.431 284 D N 0.716 121.034 120.400 -0.137 0.000 2.144 284 D HA -0.122 4.519 4.640 0.001 0.000 0.199 284 D C 2.076 178.265 176.300 -0.184 0.000 0.984 284 D CA 0.962 54.885 54.000 -0.129 0.000 0.834 284 D CB -0.178 40.556 40.800 -0.110 0.000 0.955 284 D HN 0.238 nan 8.370 nan 0.000 0.465 285 I N 0.665 121.087 120.570 -0.246 0.000 2.179 285 I HA -0.259 3.911 4.170 0.001 0.000 0.242 285 I C 2.589 178.394 176.117 -0.520 0.000 1.088 285 I CA 0.968 62.027 61.300 -0.401 0.000 1.357 285 I CB -0.121 37.677 38.000 -0.337 0.000 1.051 285 I HN -0.048 nan 8.210 nan 0.000 0.409 286 M N -0.538 118.904 119.600 -0.263 0.000 2.200 286 M HA -0.165 4.316 4.480 0.001 0.000 0.265 286 M C 2.470 178.731 176.300 -0.066 0.000 1.066 286 M CA 1.355 56.587 55.300 -0.113 0.000 1.127 286 M CB -0.454 32.162 32.600 0.027 0.000 1.379 286 M HN 0.113 nan 8.290 nan 0.000 0.420 287 R N 0.624 121.079 120.500 -0.074 0.000 2.103 287 R HA -0.200 4.141 4.340 0.001 0.000 0.242 287 R C 2.315 178.592 176.300 -0.038 0.000 1.142 287 R CA 1.796 57.875 56.100 -0.035 0.000 0.960 287 R CB -0.236 30.039 30.300 -0.042 0.000 0.858 287 R HN 0.262 nan 8.270 nan 0.000 0.439 288 R N -0.725 119.700 120.500 -0.127 0.000 2.083 288 R HA -0.201 4.139 4.340 0.001 0.000 0.237 288 R C 1.945 178.259 176.300 0.023 0.000 1.137 288 R CA 2.045 58.087 56.100 -0.098 0.000 0.951 288 R CB -0.319 29.859 30.300 -0.204 0.000 0.851 288 R HN 0.302 nan 8.270 nan 0.000 0.434 289 Y N 0.071 120.413 120.300 0.071 0.000 2.314 289 Y HA -0.125 4.426 4.550 0.001 0.000 0.293 289 Y C 1.962 177.904 175.900 0.070 0.000 1.129 289 Y CA 0.305 58.447 58.100 0.069 0.000 1.201 289 Y CB -0.704 37.799 38.460 0.071 0.000 0.999 289 Y HN 0.105 nan 8.280 nan 0.000 0.541 290 L N 0.635 121.978 121.223 0.200 0.000 2.017 290 L HA -0.188 4.152 4.340 0.001 0.000 0.208 290 L C 2.043 178.983 176.870 0.117 0.000 1.073 290 L CA 1.791 56.717 54.840 0.145 0.000 0.745 290 L CB -0.681 41.441 42.059 0.105 0.000 0.894 290 L HN 0.171 nan 8.230 nan 0.000 0.432 291 E N -1.028 119.230 120.200 0.097 0.000 2.097 291 E HA -0.329 4.021 4.350 0.001 0.000 0.196 291 E C 2.135 178.791 176.600 0.093 0.000 1.000 291 E CA 1.673 58.122 56.400 0.082 0.000 0.804 291 E CB -0.221 29.520 29.700 0.068 0.000 0.740 291 E HN 0.617 nan 8.360 nan 0.000 0.454 292 Q N 0.831 120.703 119.800 0.121 0.000 2.046 292 Q HA -0.202 4.138 4.340 0.001 0.000 0.200 292 Q C 2.316 178.375 176.000 0.097 0.000 0.975 292 Q CA 1.255 57.123 55.803 0.109 0.000 0.836 292 Q CB -0.014 28.804 28.738 0.134 0.000 0.896 292 Q HN 0.080 nan 8.270 nan 0.000 0.428 293 R N 0.154 120.723 120.500 0.115 0.000 2.103 293 R HA -0.154 4.187 4.340 0.001 0.000 0.242 293 R C 2.194 178.552 176.300 0.097 0.000 1.142 293 R CA 1.671 57.835 56.100 0.105 0.000 0.960 293 R CB -0.267 30.109 30.300 0.127 0.000 0.858 293 R HN 0.353 nan 8.270 nan 0.000 0.439 294 I N -0.228 120.400 120.570 0.096 0.000 2.252 294 I HA -0.235 3.936 4.170 0.001 0.000 0.245 294 I C 2.182 178.345 176.117 0.077 0.000 1.102 294 I CA 0.853 62.205 61.300 0.087 0.000 1.385 294 I CB -0.129 37.917 38.000 0.078 0.000 1.064 294 I HN 0.053 nan 8.210 nan 0.000 0.414 295 V N 0.748 120.705 119.914 0.071 0.000 2.261 295 V HA -0.287 3.834 4.120 0.001 0.000 0.246 295 V C 2.361 178.493 176.094 0.062 0.000 1.047 295 V CA 1.945 64.282 62.300 0.061 0.000 1.015 295 V CB -0.629 31.227 31.823 0.054 0.000 0.642 295 V HN 0.412 nan 8.190 nan 0.000 0.446 296 E N -1.043 119.195 120.200 0.064 0.000 2.097 296 E HA -0.306 4.045 4.350 0.001 0.000 0.196 296 E C 2.270 178.914 176.600 0.074 0.000 1.000 296 E CA 1.806 58.243 56.400 0.062 0.000 0.804 296 E CB -0.345 29.390 29.700 0.058 0.000 0.740 296 E HN 0.697 nan 8.360 nan 0.000 0.454 297 C N 0.312 119.661 119.300 0.082 0.000 2.476 297 C HA 0.023 4.483 4.460 0.001 0.000 0.278 297 C C 2.898 177.945 174.990 0.094 0.000 1.274 297 C CA 0.985 60.058 59.018 0.092 0.000 1.713 297 C CB -0.931 26.866 27.740 0.095 0.000 2.039 297 C HN 0.499 nan 8.230 nan 0.000 0.484 298 A N 0.695 123.565 122.820 0.085 0.000 1.892 298 A HA -0.103 4.217 4.320 0.001 0.000 0.218 298 A C 2.045 179.677 177.584 0.079 0.000 1.188 298 A CA 1.842 53.927 52.037 0.080 0.000 0.631 298 A CB -0.753 18.289 19.000 0.069 0.000 0.822 298 A HN 0.537 nan 8.150 nan 0.000 0.447 299 L N -0.262 121.003 121.223 0.070 0.000 2.042 299 L HA -0.153 4.188 4.340 0.001 0.000 0.210 299 L C 2.379 179.293 176.870 0.073 0.000 1.076 299 L CA 2.400 57.277 54.840 0.062 0.000 0.749 299 L CB -1.228 40.861 42.059 0.050 0.000 0.893 299 L HN 0.539 nan 8.230 nan 0.000 0.432 300 K N -0.463 119.994 120.400 0.095 0.000 2.057 300 K HA -0.134 4.186 4.320 0.001 0.000 0.206 300 K C 2.225 178.948 176.600 0.205 0.000 1.050 300 K CA 0.976 57.340 56.287 0.128 0.000 0.935 300 K CB -0.068 32.525 32.500 0.155 0.000 0.715 300 K HN 0.183 nan 8.250 nan 0.000 0.439 301 L N 0.699 122.046 121.223 0.207 0.000 2.042 301 L HA -0.246 4.095 4.340 0.001 0.000 0.210 301 L C 2.693 179.677 176.870 0.191 0.000 1.076 301 L CA 1.493 56.478 54.840 0.241 0.000 0.749 301 L CB -0.374 41.764 42.059 0.132 0.000 0.893 301 L HN 0.354 nan 8.230 nan 0.000 0.432 302 Q N -0.495 119.376 119.800 0.119 0.000 2.016 302 Q HA -0.247 4.093 4.340 0.001 0.000 0.200 302 Q C 1.818 177.855 176.000 0.062 0.000 0.978 302 Q CA 2.115 57.967 55.803 0.083 0.000 0.833 302 Q CB -0.016 28.759 28.738 0.061 0.000 0.895 302 Q HN 0.440 nan 8.270 nan 0.000 0.427 303 D N -0.665 119.762 120.400 0.045 0.000 2.162 303 D HA -0.069 4.572 4.640 0.001 0.000 0.205 303 D C 1.879 178.155 176.300 -0.041 0.000 0.964 303 D CA 0.756 54.761 54.000 0.007 0.000 0.847 303 D CB 0.347 41.151 40.800 0.006 0.000 0.988 303 D HN -0.071 nan 8.370 nan 0.000 0.480 304 R N -0.957 119.497 120.500 -0.077 0.000 2.189 304 R HA 0.063 4.403 4.340 0.001 0.000 0.203 304 R C 0.926 176.907 176.300 -0.533 0.000 1.012 304 R CA 0.536 56.459 56.100 -0.296 0.000 1.015 304 R CB -0.007 30.078 30.300 -0.359 0.000 0.938 304 R HN 0.383 nan 8.270 nan 0.000 0.472 305 Y N -0.777 119.534 120.300 0.018 0.000 2.467 305 Y HA 0.265 4.815 4.550 0.001 0.000 0.250 305 Y C 1.228 177.138 175.900 0.017 0.000 1.155 305 Y CA 0.274 58.384 58.100 0.017 0.000 1.249 305 Y CB 0.820 39.291 38.460 0.017 0.000 1.146 305 Y HN 0.206 nan 8.280 nan 0.000 0.524 306 G N 1.465 110.324 108.800 0.097 0.000 2.176 306 G HA2 -0.294 3.667 3.960 0.001 0.000 0.252 306 G HA3 -0.294 3.667 3.960 0.001 0.000 0.252 306 G C -0.052 174.896 174.900 0.080 0.000 1.024 306 G CA 0.042 45.183 45.100 0.068 0.000 0.755 306 G HN 0.339 nan 8.290 nan 0.000 0.507 307 I N 0.314 120.944 120.570 0.100 0.000 2.353 307 I HA 0.324 4.494 4.170 0.001 0.000 0.293 307 I C 1.334 177.493 176.117 0.069 0.000 0.992 307 I CA -0.957 60.395 61.300 0.087 0.000 1.268 307 I CB 0.951 39.009 38.000 0.098 0.000 1.387 307 I HN 0.082 nan 8.210 nan 0.000 0.478 308 R N 3.484 124.019 120.500 0.058 0.000 2.811 308 R HA -0.054 4.286 4.340 0.001 0.000 0.265 308 R C 1.247 177.578 176.300 0.051 0.000 1.026 308 R CA 0.045 56.174 56.100 0.049 0.000 1.142 308 R CB 0.577 30.903 30.300 0.043 0.000 1.027 308 R HN 0.646 nan 8.270 nan 0.000 0.465 309 E N 1.422 121.648 120.200 0.044 0.000 2.031 309 E HA -0.247 4.103 4.350 0.001 0.000 0.193 309 E C 1.121 177.749 176.600 0.045 0.000 0.994 309 E CA 1.832 58.258 56.400 0.044 0.000 0.800 309 E CB 0.070 29.792 29.700 0.037 0.000 0.752 309 E HN 0.705 nan 8.360 nan 0.000 0.447 310 D N 0.423 120.847 120.400 0.041 0.000 2.104 310 D HA -0.185 4.455 4.640 0.001 0.000 0.194 310 D C 2.090 178.419 176.300 0.047 0.000 0.994 310 D CA 1.457 55.481 54.000 0.040 0.000 0.830 310 D CB -0.731 40.089 40.800 0.034 0.000 0.959 310 D HN 0.251 nan 8.370 nan 0.000 0.452 311 V N 1.564 121.509 119.914 0.052 0.000 2.358 311 V HA -0.173 3.948 4.120 0.001 0.000 0.246 311 V C 2.941 179.077 176.094 0.070 0.000 1.047 311 V CA 1.716 64.052 62.300 0.060 0.000 1.035 311 V CB -1.053 30.808 31.823 0.062 0.000 0.658 311 V HN 0.388 nan 8.190 nan 0.000 0.452 312 A N 0.127 122.988 122.820 0.069 0.000 1.892 312 A HA -0.248 4.072 4.320 0.001 0.000 0.218 312 A C 2.197 179.828 177.584 0.079 0.000 1.188 312 A CA 2.379 54.462 52.037 0.076 0.000 0.631 312 A CB -0.658 18.387 19.000 0.075 0.000 0.822 312 A HN 0.449 nan 8.150 nan 0.000 0.447 313 L N -0.429 120.835 121.223 0.068 0.000 2.056 313 L HA -0.132 4.209 4.340 0.001 0.000 0.207 313 L C 2.597 179.507 176.870 0.068 0.000 1.078 313 L CA 2.076 56.955 54.840 0.064 0.000 0.749 313 L CB -1.070 41.020 42.059 0.051 0.000 0.901 313 L HN 0.565 nan 8.230 nan 0.000 0.433 314 c N -0.411 118.227 118.600 0.065 0.000 2.388 314 c HA -0.236 4.334 4.570 0.001 0.000 0.277 314 c C 2.765 176.917 174.090 0.103 0.000 1.210 314 c CA 1.586 57.955 56.329 0.066 0.000 1.743 314 c CB -1.127 41.419 42.510 0.060 0.000 2.047 314 c HN 0.600 nan 8.230 nan 0.000 0.458 315 L N 1.293 122.602 121.223 0.142 0.000 2.017 315 L HA -0.065 4.275 4.340 0.001 0.000 0.208 315 L C 3.072 180.106 176.870 0.273 0.000 1.073 315 L CA 1.677 56.669 54.840 0.254 0.000 0.745 315 L CB -0.996 41.170 42.059 0.178 0.000 0.894 315 L HN 0.463 nan 8.230 nan 0.000 0.432 316 A N 0.331 123.251 122.820 0.166 0.000 1.927 316 A HA -0.287 4.033 4.320 0.001 0.000 0.220 316 A C 2.420 180.080 177.584 0.127 0.000 1.185 316 A CA 2.187 54.309 52.037 0.141 0.000 0.639 316 A CB -0.586 18.476 19.000 0.102 0.000 0.820 316 A HN 0.371 nan 8.150 nan 0.000 0.451 317 R N -1.097 119.459 120.500 0.092 0.000 2.073 317 R HA 0.062 4.403 4.340 0.001 0.000 0.229 317 R C 2.531 178.828 176.300 -0.004 0.000 1.120 317 R CA 1.056 57.184 56.100 0.046 0.000 0.967 317 R CB -0.407 29.909 30.300 0.027 0.000 0.862 317 R HN 0.509 nan 8.270 nan 0.000 0.436 318 A N 0.214 123.011 122.820 -0.039 0.000 1.972 318 A HA -0.096 4.225 4.320 0.001 0.000 0.219 318 A C 1.124 178.390 177.584 -0.530 0.000 1.169 318 A CA 1.143 52.989 52.037 -0.319 0.000 0.635 318 A CB -0.185 18.547 19.000 -0.447 0.000 0.810 318 A HN 0.267 nan 8.150 nan 0.000 0.446 319 F N 0.017 119.991 119.950 0.040 0.000 2.772 319 F HA 0.224 4.751 4.527 0.001 0.000 0.302 319 F C -0.140 175.696 175.800 0.061 0.000 1.136 319 F CA -0.738 57.292 58.000 0.050 0.000 1.322 319 F CB 0.266 39.292 39.000 0.044 0.000 0.967 319 F HN 0.056 nan 8.300 nan 0.000 0.513 320 D N 1.228 121.709 120.400 0.135 0.000 2.692 320 D HA -0.216 4.425 4.640 0.001 0.000 0.233 320 D C 1.558 177.943 176.300 0.143 0.000 1.172 320 D CA 1.488 55.560 54.000 0.119 0.000 0.636 320 D CB -1.074 39.789 40.800 0.105 0.000 1.028 320 D HN 0.713 nan 8.370 nan 0.000 0.419 321 G N -0.438 108.452 108.800 0.150 0.000 2.153 321 G HA2 -0.319 3.642 3.960 0.001 0.000 0.252 321 G HA3 -0.319 3.642 3.960 0.001 0.000 0.252 321 G C 0.306 175.283 174.900 0.127 0.000 0.994 321 G CA 0.743 45.922 45.100 0.131 0.000 0.698 321 G HN 0.980 nan 8.290 nan 0.000 0.521 322 S N -0.197 115.591 115.700 0.148 0.000 2.423 322 S HA 0.598 5.068 4.470 0.001 0.000 0.317 322 S C 1.752 176.398 174.600 0.078 0.000 1.065 322 S CA -0.460 57.812 58.200 0.120 0.000 1.111 322 S CB 0.305 63.591 63.200 0.143 0.000 0.968 322 S HN 0.284 nan 8.310 nan 0.000 0.474 323 I N 4.084 124.682 120.570 0.046 0.000 2.286 323 I HA -0.159 4.011 4.170 0.001 0.000 0.248 323 I C 2.701 178.790 176.117 -0.047 0.000 1.115 323 I CA 1.506 62.794 61.300 -0.020 0.000 1.392 323 I CB -0.495 37.506 38.000 0.001 0.000 1.065 323 I HN 0.816 nan 8.210 nan 0.000 0.418 324 S N 0.666 116.371 115.700 0.009 0.000 2.399 324 S HA -0.228 4.243 4.470 0.001 0.000 0.231 324 S C 2.065 176.670 174.600 0.009 0.000 1.022 324 S CA 1.019 59.229 58.200 0.018 0.000 0.983 324 S CB -0.428 62.807 63.200 0.058 0.000 0.803 324 S HN 0.398 nan 8.310 nan 0.000 0.480 325 M N 0.619 120.232 119.600 0.022 0.000 2.200 325 M HA 0.145 4.626 4.480 0.001 0.000 0.265 325 M C 1.926 178.111 176.300 -0.193 0.000 1.066 325 M CA 1.270 56.581 55.300 0.019 0.000 1.127 325 M CB -0.295 32.393 32.600 0.147 0.000 1.379 325 M HN 0.351 nan 8.290 nan 0.000 0.420 326 I N -0.183 120.200 120.570 -0.313 0.000 2.179 326 I HA -0.274 3.896 4.170 0.001 0.000 0.242 326 I C 2.541 178.456 176.117 -0.336 0.000 1.088 326 I CA 1.368 62.338 61.300 -0.549 0.000 1.357 326 I CB -0.618 37.158 38.000 -0.374 0.000 1.051 326 I HN 0.286 nan 8.210 nan 0.000 0.409 327 A N 0.369 123.063 122.820 -0.210 0.000 1.972 327 A HA -0.209 4.111 4.320 0.001 0.000 0.219 327 A C 2.213 179.751 177.584 -0.076 0.000 1.169 327 A CA 2.275 54.224 52.037 -0.145 0.000 0.635 327 A CB -1.071 17.862 19.000 -0.112 0.000 0.810 327 A HN 0.536 nan 8.150 nan 0.000 0.446 328 T N -3.452 111.078 114.554 -0.041 0.000 3.206 328 T HA 0.261 4.611 4.350 0.001 0.000 0.253 328 T C 0.340 175.054 174.700 0.024 0.000 1.042 328 T CA 0.341 62.465 62.100 0.041 0.000 0.931 328 T CB -0.350 68.597 68.868 0.131 0.000 1.029 328 T HN 0.127 nan 8.240 nan 0.000 0.564 329 T N 4.309 118.823 114.554 -0.067 0.000 2.875 329 T HA 0.493 4.844 4.350 0.001 0.000 0.284 329 T C -2.695 171.997 174.700 -0.013 0.000 0.995 329 T CA -1.329 60.740 62.100 -0.052 0.000 1.060 329 T CB 1.453 70.188 68.868 -0.221 0.000 0.967 329 T HN 0.090 nan 8.240 nan 0.000 0.476 330 P HA 0.081 nan 4.420 nan 0.000 0.271 330 P C 0.109 177.461 177.300 0.086 0.000 1.218 330 P CA -0.328 62.804 63.100 0.053 0.000 0.780 330 P CB 0.369 32.102 31.700 0.055 0.000 0.901 331 Y N 3.991 124.280 120.300 -0.019 0.000 2.207 331 Y HA -0.238 4.312 4.550 0.001 0.000 0.287 331 Y C 2.416 178.324 175.900 0.013 0.000 1.156 331 Y CA 1.746 59.840 58.100 -0.010 0.000 1.182 331 Y CB -0.331 38.120 38.460 -0.015 0.000 0.979 331 Y HN 0.258 nan 8.280 nan 0.000 0.521 332 R N -0.619 119.827 120.500 -0.089 0.000 2.070 332 R HA -0.147 4.194 4.340 0.001 0.000 0.233 332 R C 2.068 178.288 176.300 -0.133 0.000 1.137 332 R CA 2.253 58.249 56.100 -0.173 0.000 0.945 332 R CB -0.526 29.748 30.300 -0.043 0.000 0.845 332 R HN 0.347 nan 8.270 nan 0.000 0.430 333 T N 1.706 116.245 114.554 -0.026 0.000 2.684 333 T HA -0.141 4.210 4.350 0.001 0.000 0.267 333 T C 1.845 176.592 174.700 0.078 0.000 1.036 333 T CA 1.455 63.582 62.100 0.045 0.000 1.148 333 T CB -0.213 68.730 68.868 0.125 0.000 0.863 333 T HN 0.175 nan 8.240 nan 0.000 0.436 334 L N 0.477 121.733 121.223 0.055 0.000 2.042 334 L HA -0.147 4.193 4.340 0.001 0.000 0.210 334 L C 2.638 179.502 176.870 -0.009 0.000 1.076 334 L CA 1.420 56.308 54.840 0.081 0.000 0.749 334 L CB -0.400 41.675 42.059 0.026 0.000 0.893 334 L HN 0.205 nan 8.230 nan 0.000 0.432 335 K N -0.186 120.089 120.400 -0.208 0.000 2.167 335 K HA -0.115 4.206 4.320 0.001 0.000 0.203 335 K C 1.639 178.162 176.600 -0.128 0.000 1.052 335 K CA 0.951 57.087 56.287 -0.252 0.000 0.956 335 K CB 0.035 32.169 32.500 -0.609 0.000 0.735 335 K HN 0.169 nan 8.250 nan 0.000 0.451 336 D N 0.146 120.485 120.400 -0.102 0.000 2.097 336 D HA -0.150 4.491 4.640 0.001 0.000 0.195 336 D C 1.803 178.087 176.300 -0.027 0.000 0.989 336 D CA 1.892 55.859 54.000 -0.055 0.000 0.827 336 D CB -0.138 40.638 40.800 -0.039 0.000 0.966 336 D HN 0.262 nan 8.370 nan 0.000 0.456 337 V N -1.533 118.379 119.914 -0.003 0.000 3.129 337 V HA 0.068 4.189 4.120 0.001 0.000 0.259 337 V C 0.906 177.010 176.094 0.016 0.000 1.116 337 V CA 0.289 62.586 62.300 -0.005 0.000 1.127 337 V CB -0.403 31.403 31.823 -0.028 0.000 0.742 337 V HN 0.068 nan 8.190 nan 0.000 0.474 338 c N 1.320 119.938 118.600 0.029 0.000 3.328 338 c HA 0.519 5.089 4.570 0.001 0.000 0.230 338 c C -0.988 173.110 174.090 0.014 0.000 1.232 338 c CA -0.614 55.736 56.329 0.034 0.000 1.431 338 c CB 0.354 42.905 42.510 0.068 0.000 1.818 338 c HN 0.327 nan 8.230 nan 0.000 0.484 339 P HA -0.197 nan 4.420 nan 0.000 0.220 339 P C 0.855 178.162 177.300 0.012 0.000 1.155 339 P CA 1.784 64.882 63.100 -0.003 0.000 0.880 339 P CB 0.206 31.907 31.700 0.001 0.000 0.790 340 D N -1.720 118.696 120.400 0.026 0.000 2.349 340 D HA 0.027 4.668 4.640 0.001 0.000 0.224 340 D C 0.702 177.035 176.300 0.056 0.000 1.029 340 D CA 0.005 54.028 54.000 0.037 0.000 0.879 340 D CB -0.562 40.259 40.800 0.035 0.000 0.906 340 D HN 0.123 nan 8.370 nan 0.000 0.528 341 L N 1.843 123.104 121.223 0.063 0.000 2.490 341 L HA 0.108 4.448 4.340 0.001 0.000 0.274 341 L C 0.692 177.652 176.870 0.151 0.000 1.201 341 L CA 0.221 55.122 54.840 0.101 0.000 0.869 341 L CB 0.483 42.607 42.059 0.108 0.000 1.123 341 L HN -0.018 nan 8.230 nan 0.000 0.484 342 T N 2.027 116.666 114.554 0.141 0.000 2.927 342 T HA 0.294 4.644 4.350 0.001 0.000 0.281 342 T C 0.913 175.692 174.700 0.132 0.000 0.998 342 T CA -0.730 61.451 62.100 0.134 0.000 1.019 342 T CB 1.053 69.964 68.868 0.071 0.000 1.061 342 T HN 0.567 nan 8.240 nan 0.000 0.518 343 L N 0.771 122.006 121.223 0.020 0.000 2.056 343 L HA 0.058 4.399 4.340 0.001 0.000 0.207 343 L C 2.532 179.324 176.870 -0.131 0.000 1.078 343 L CA 1.746 56.449 54.840 -0.228 0.000 0.749 343 L CB -1.328 40.544 42.059 -0.311 0.000 0.901 343 L HN 0.871 nan 8.230 nan 0.000 0.433 344 E N -0.458 119.710 120.200 -0.054 0.000 2.058 344 E HA -0.270 4.080 4.350 0.001 0.000 0.194 344 E C 2.017 178.619 176.600 0.003 0.000 0.997 344 E CA 1.609 57.993 56.400 -0.026 0.000 0.801 344 E CB -0.060 29.637 29.700 -0.005 0.000 0.746 344 E HN 0.621 nan 8.360 nan 0.000 0.450 345 E N 0.369 120.586 120.200 0.029 0.000 2.058 345 E HA -0.216 4.135 4.350 0.001 0.000 0.194 345 E C 2.039 178.664 176.600 0.042 0.000 0.997 345 E CA 1.091 57.522 56.400 0.052 0.000 0.801 345 E CB -0.129 29.613 29.700 0.070 0.000 0.746 345 E HN 0.221 nan 8.360 nan 0.000 0.450 346 A N 1.145 123.994 122.820 0.048 0.000 1.933 346 A HA -0.220 4.100 4.320 0.001 0.000 0.218 346 A C 1.924 179.498 177.584 -0.017 0.000 1.175 346 A CA 1.517 53.581 52.037 0.046 0.000 0.628 346 A CB -0.246 18.849 19.000 0.157 0.000 0.814 346 A HN 0.047 nan 8.150 nan 0.000 0.444 347 K N -0.572 119.803 120.400 -0.042 0.000 2.103 347 K HA -0.062 4.259 4.320 0.001 0.000 0.204 347 K C 2.397 178.999 176.600 0.004 0.000 1.052 347 K CA 1.137 57.402 56.287 -0.037 0.000 0.945 347 K CB -0.169 32.300 32.500 -0.052 0.000 0.722 347 K HN 0.430 nan 8.250 nan 0.000 0.443 348 S N 0.394 116.114 115.700 0.032 0.000 2.383 348 S HA -0.118 4.353 4.470 0.001 0.000 0.229 348 S C 1.846 176.519 174.600 0.121 0.000 1.030 348 S CA 1.270 59.532 58.200 0.103 0.000 1.002 348 S CB -0.047 63.229 63.200 0.127 0.000 0.829 348 S HN 0.191 nan 8.310 nan 0.000 0.467 349 V N 1.239 121.123 119.914 -0.050 0.000 3.471 349 V HA 0.283 4.404 4.120 0.001 0.000 0.258 349 V C 0.268 176.234 176.094 -0.214 0.000 1.192 349 V CA 0.497 62.599 62.300 -0.330 0.000 1.116 349 V CB -0.123 31.445 31.823 -0.426 0.000 0.792 349 V HN 0.472 nan 8.190 nan 0.000 0.459 350 N N 0.734 119.374 118.700 -0.100 0.000 2.707 350 N HA 0.192 4.932 4.740 0.001 0.000 0.235 350 N C 0.971 176.464 175.510 -0.029 0.000 1.028 350 N CA -0.189 52.821 53.050 -0.067 0.000 0.906 350 N CB 1.139 39.592 38.487 -0.057 0.000 1.131 350 N HN 0.268 nan 8.380 nan 0.000 0.509 351 R N 1.819 122.314 120.500 -0.008 0.000 2.091 351 R HA -0.087 4.254 4.340 0.001 0.000 0.238 351 R C 1.128 177.431 176.300 0.005 0.000 1.136 351 R CA 2.374 58.483 56.100 0.015 0.000 0.959 351 R CB -0.439 29.882 30.300 0.035 0.000 0.856 351 R HN 0.417 nan 8.270 nan 0.000 0.437 352 T N 1.585 116.135 114.554 -0.006 0.000 2.684 352 T HA -0.168 4.182 4.350 0.001 0.000 0.267 352 T C 1.608 176.280 174.700 -0.047 0.000 1.036 352 T CA 1.341 63.422 62.100 -0.031 0.000 1.148 352 T CB -0.419 68.415 68.868 -0.057 0.000 0.863 352 T HN 0.181 nan 8.240 nan 0.000 0.436 353 L N 1.638 122.833 121.223 -0.047 0.000 2.013 353 L HA -0.084 4.256 4.340 0.001 0.000 0.212 353 L C 2.617 179.462 176.870 -0.041 0.000 1.073 353 L CA 2.103 56.912 54.840 -0.051 0.000 0.753 353 L CB -1.207 40.822 42.059 -0.050 0.000 0.890 353 L HN 0.262 nan 8.230 nan 0.000 0.432 354 A N -2.008 120.797 122.820 -0.024 0.000 1.898 354 A HA -0.176 4.145 4.320 0.001 0.000 0.216 354 A C 2.237 179.831 177.584 0.015 0.000 1.181 354 A CA 2.160 54.191 52.037 -0.011 0.000 0.620 354 A CB -1.146 17.855 19.000 0.002 0.000 0.819 354 A HN 0.520 nan 8.150 nan 0.000 0.442 355 T N 0.519 115.094 114.554 0.034 0.000 2.821 355 T HA -0.047 4.303 4.350 0.001 0.000 0.267 355 T C 1.777 176.590 174.700 0.187 0.000 1.046 355 T CA 1.410 63.567 62.100 0.095 0.000 1.139 355 T CB -0.329 68.590 68.868 0.085 0.000 0.871 355 T HN 0.364 nan 8.240 nan 0.000 0.454 356 L N -0.059 121.203 121.223 0.065 0.000 2.072 356 L HA 0.059 4.399 4.340 0.001 0.000 0.205 356 L C 2.394 179.302 176.870 0.063 0.000 1.079 356 L CA 1.088 55.945 54.840 0.029 0.000 0.752 356 L CB -0.479 41.534 42.059 -0.077 0.000 0.906 356 L HN 0.243 nan 8.230 nan 0.000 0.436 357 I N -0.346 120.234 120.570 0.017 0.000 2.193 357 I HA -0.227 3.943 4.170 0.001 0.000 0.240 357 I C 2.096 178.221 176.117 0.012 0.000 1.084 357 I CA 1.177 62.475 61.300 -0.002 0.000 1.365 357 I CB -0.299 37.676 38.000 -0.043 0.000 1.064 357 I HN 0.223 nan 8.210 nan 0.000 0.410 358 D N 0.726 121.134 120.400 0.012 0.000 2.110 358 D HA -0.124 4.517 4.640 0.001 0.000 0.202 358 D C 2.082 178.372 176.300 -0.016 0.000 0.975 358 D CA 1.262 55.260 54.000 -0.003 0.000 0.839 358 D CB -0.233 40.562 40.800 -0.007 0.000 0.996 358 D HN 0.385 nan 8.370 nan 0.000 0.464 359 E N -0.621 119.570 120.200 -0.015 0.000 2.285 359 E HA -0.068 4.282 4.350 0.001 0.000 0.194 359 E C 1.023 177.443 176.600 -0.299 0.000 0.997 359 E CA 0.652 56.960 56.400 -0.155 0.000 0.845 359 E CB 0.087 29.657 29.700 -0.215 0.000 0.782 359 E HN 0.434 nan 8.360 nan 0.000 0.491 360 H N -1.528 117.530 119.070 -0.020 0.000 2.893 360 H HA 0.245 4.801 4.556 0.000 0.000 0.270 360 H C 1.026 176.341 175.328 -0.022 0.000 1.095 360 H CA 0.379 56.415 56.048 -0.020 0.000 1.186 360 H CB 1.531 31.280 29.762 -0.022 0.000 1.562 360 H HN 0.232 nan 8.280 nan 0.000 0.536 361 G N 0.978 109.816 108.800 0.064 0.000 2.155 361 G HA2 -0.305 3.655 3.960 0.001 0.000 0.257 361 G HA3 -0.305 3.655 3.960 0.001 0.000 0.257 361 G C 0.203 175.116 174.900 0.023 0.000 0.983 361 G CA 0.327 45.443 45.100 0.027 0.000 0.676 361 G HN 0.261 nan 8.290 nan 0.000 0.528 362 L N 1.095 122.336 121.223 0.030 0.000 2.472 362 L HA 0.480 4.820 4.340 0.001 0.000 0.260 362 L C 1.564 178.426 176.870 -0.012 0.000 1.209 362 L CA 0.067 54.909 54.840 0.003 0.000 0.817 362 L CB 0.696 42.748 42.059 -0.012 0.000 1.106 362 L HN 0.441 nan 8.230 nan 0.000 0.479 363 S N 0.119 115.809 115.700 -0.017 0.000 2.632 363 S HA 0.279 4.750 4.470 0.001 0.000 0.267 363 S C -1.929 172.655 174.600 -0.026 0.000 1.276 363 S CA -1.194 56.994 58.200 -0.019 0.000 0.998 363 S CB 1.213 64.406 63.200 -0.010 0.000 0.953 363 S HN 0.381 nan 8.310 nan 0.000 0.547 364 P HA -0.154 nan 4.420 nan 0.000 0.217 364 P C 0.676 177.990 177.300 0.024 0.000 1.162 364 P CA 1.583 64.676 63.100 -0.011 0.000 0.901 364 P CB -0.154 31.563 31.700 0.027 0.000 0.793 365 D N -1.204 119.211 120.400 0.026 0.000 2.149 365 D HA -0.149 4.492 4.640 0.001 0.000 0.198 365 D C 1.967 178.250 176.300 -0.027 0.000 0.990 365 D CA 1.704 55.709 54.000 0.008 0.000 0.839 365 D CB -0.805 39.997 40.800 0.003 0.000 0.948 365 D HN 0.112 nan 8.370 nan 0.000 0.460 366 A N 0.405 123.205 122.820 -0.034 0.000 1.930 366 A HA 0.173 4.493 4.320 0.001 0.000 0.215 366 A C 2.234 179.774 177.584 -0.073 0.000 1.176 366 A CA 1.607 53.611 52.037 -0.054 0.000 0.632 366 A CB -0.632 18.343 19.000 -0.042 0.000 0.819 366 A HN 0.210 nan 8.150 nan 0.000 0.445 367 A N 0.224 123.006 122.820 -0.063 0.000 1.902 367 A HA -0.177 4.144 4.320 0.001 0.000 0.217 367 A C 1.773 179.306 177.584 -0.085 0.000 1.181 367 A CA 1.891 53.878 52.037 -0.082 0.000 0.623 367 A CB -0.610 18.350 19.000 -0.067 0.000 0.818 367 A HN 0.422 nan 8.150 nan 0.000 0.443 368 D N -0.025 120.348 120.400 -0.045 0.000 2.116 368 D HA -0.194 4.447 4.640 0.001 0.000 0.193 368 D C 2.040 178.297 176.300 -0.071 0.000 0.998 368 D CA 1.811 55.795 54.000 -0.027 0.000 0.836 368 D CB -0.358 40.455 40.800 0.021 0.000 0.951 368 D HN 0.873 nan 8.370 nan 0.000 0.449 369 E N 0.153 120.281 120.200 -0.119 0.000 2.299 369 E HA -0.027 4.324 4.350 0.001 0.000 0.193 369 E C 2.257 178.742 176.600 -0.192 0.000 0.998 369 E CA 0.131 56.400 56.400 -0.219 0.000 0.851 369 E CB -0.382 29.113 29.700 -0.341 0.000 0.795 369 E HN 0.225 nan 8.360 nan 0.000 0.492 370 L N 0.813 121.937 121.223 -0.165 0.000 2.046 370 L HA -0.153 4.187 4.340 0.001 0.000 0.208 370 L C 2.482 179.157 176.870 -0.325 0.000 1.077 370 L CA 1.145 55.866 54.840 -0.198 0.000 0.747 370 L CB -0.272 41.667 42.059 -0.199 0.000 0.896 370 L HN 0.187 nan 8.230 nan 0.000 0.432 371 I N -0.508 119.893 120.570 -0.282 0.000 2.179 371 I HA -0.279 3.891 4.170 0.001 0.000 0.242 371 I C 2.408 178.425 176.117 -0.167 0.000 1.088 371 I CA 1.343 62.441 61.300 -0.335 0.000 1.357 371 I CB -0.238 37.672 38.000 -0.150 0.000 1.051 371 I HN 0.251 nan 8.210 nan 0.000 0.409 372 E N -0.014 120.202 120.200 0.026 0.000 2.007 372 E HA -0.210 4.140 4.350 0.001 0.000 0.194 372 E C 1.431 178.255 176.600 0.374 0.000 0.999 372 E CA 1.342 57.892 56.400 0.250 0.000 0.811 372 E CB -0.116 29.817 29.700 0.388 0.000 0.762 372 E HN 0.532 nan 8.360 nan 0.000 0.450 373 H N -0.919 118.182 119.070 0.052 0.000 2.537 373 H HA 0.203 4.760 4.556 0.001 0.000 0.295 373 H C -0.442 174.986 175.328 0.167 0.000 1.054 373 H CA -0.705 55.406 56.048 0.105 0.000 1.156 373 H CB -0.922 28.869 29.762 0.049 0.000 1.468 373 H HN -0.005 nan 8.280 nan 0.000 0.551 374 F N 0.000 120.027 119.950 0.129 0.000 2.286 374 F HA 0.000 4.527 4.527 0.000 0.000 0.279 374 F CA 0.000 58.045 58.000 0.075 0.000 1.383 374 F CB 0.000 39.041 39.000 0.069 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574