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 2vq7_1_C DATA FIRST_RESID 8 DATA SEQUENCE TRIAILGAGP SGMAQLRAFQ SAQEKGAEIP ELVCFEKQAD WGGQWNYTWR DATA SEQUENCE TGLDENGEPV HSSMYRYLWS NGPKECLEFA DYTFDEHFGK PIASYPPREV DATA SEQUENCE LWDYIKGRVE KAGVRKYIRF NTAVRHVEFN EDSQTFTVTV QDHTTDTIYS DATA SEQUENCE AAFDYVVCCT GHFSTPYVPE FEGFEKFGGR ILHAHDFRDA LEFKDKTVLL DATA SEQUENCE VGSSYSAEDI GSQCYKYGAK KLISCYRTAP MGYKWPENWD ERPNLVRVDT DATA SEQUENCE ENAYFADGSS EKVDAIILCT GYIHHFPFLN DDLRLVTNNR LWPLNLYKGV DATA SEQUENCE VWEDNPKFFY IGMQDQWYSF NMFDAQAWYA RDVIMGRLPL PSKEEMKADS DATA SEQUENCE MAWREKELTL VTAEEMYTYQ GDYIQNLIDM TDYPSFDIPA TNKTFLEWKH DATA SEQUENCE HKKENIMTFR DHSYRSLMTG TMAPKHHTPW IDALDDSLEA YLSDK 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.730 174.700 0.051 0.000 1.109 8 T CA 0.000 62.140 62.100 0.066 0.000 1.349 8 T CB 0.000 68.945 68.868 0.128 0.000 0.612 9 R N 3.678 124.241 120.500 0.105 0.000 2.574 9 R HA 0.740 5.080 4.340 -0.000 0.000 0.288 9 R C -1.261 175.201 176.300 0.270 0.000 1.004 9 R CA -0.867 55.298 56.100 0.108 0.000 0.895 9 R CB 1.012 31.324 30.300 0.021 0.000 1.191 9 R HN 0.559 nan 8.270 nan 0.000 0.444 10 I N 2.609 123.276 120.570 0.162 0.000 2.474 10 I HA 0.508 4.678 4.170 -0.000 0.000 0.294 10 I C -0.145 175.897 176.117 -0.125 0.000 1.005 10 I CA -1.016 60.312 61.300 0.047 0.000 1.113 10 I CB 1.645 39.490 38.000 -0.258 0.000 1.289 10 I HN 0.710 nan 8.210 nan 0.000 0.436 11 A N 7.327 129.888 122.820 -0.431 0.000 2.288 11 A HA 0.828 5.148 4.320 -0.000 0.000 0.320 11 A C -0.522 176.767 177.584 -0.491 0.000 1.217 11 A CA -0.429 51.123 52.037 -0.808 0.000 0.840 11 A CB 0.596 18.789 19.000 -1.346 0.000 1.179 11 A HN 0.619 nan 8.150 nan 0.000 0.504 12 I N 3.165 123.485 120.570 -0.416 0.000 2.355 12 I HA 0.246 4.416 4.170 -0.000 0.000 0.288 12 I C -0.694 175.282 176.117 -0.234 0.000 0.999 12 I CA -0.226 60.894 61.300 -0.301 0.000 1.163 12 I CB 1.597 39.447 38.000 -0.251 0.000 1.316 12 I HN 0.503 nan 8.210 nan 0.000 0.454 13 L N 7.116 128.211 121.223 -0.212 0.000 2.288 13 L HA 0.697 5.037 4.340 -0.000 0.000 0.283 13 L C 0.507 177.303 176.870 -0.123 0.000 1.072 13 L CA -0.411 54.323 54.840 -0.177 0.000 0.862 13 L CB 0.269 42.171 42.059 -0.262 0.000 1.245 13 L HN 0.890 nan 8.230 nan 0.000 0.432 14 G N 2.530 111.271 108.800 -0.098 0.000 2.674 14 G HA2 0.162 4.122 3.960 -0.000 0.000 0.686 14 G HA3 0.162 4.122 3.960 -0.000 0.000 0.686 14 G C -0.470 174.408 174.900 -0.038 0.000 1.195 14 G CA -0.326 44.734 45.100 -0.067 0.000 0.776 14 G HN 0.782 nan 8.290 nan 0.000 0.654 15 A N 0.933 123.767 122.820 0.024 0.000 2.674 15 A HA 0.810 5.130 4.320 -0.000 0.000 0.286 15 A C 1.179 178.877 177.584 0.191 0.000 0.980 15 A CA 1.117 53.226 52.037 0.120 0.000 1.028 15 A CB -0.106 19.010 19.000 0.194 0.000 1.199 15 A HN 2.252 nan 8.150 nan 0.000 0.499 16 G N 0.165 109.030 108.800 0.109 0.000 2.516 16 G HA2 0.403 4.363 3.960 -0.000 0.000 0.276 16 G HA3 0.403 4.363 3.960 -0.000 0.000 0.276 16 G C -1.139 173.797 174.900 0.060 0.000 1.390 16 G CA -0.965 44.218 45.100 0.138 0.000 1.050 16 G HN 0.095 nan 8.290 nan 0.000 0.519 17 P HA -0.142 nan 4.420 nan 0.000 0.218 17 P C 2.193 179.482 177.300 -0.019 0.000 1.152 17 P CA 1.999 65.092 63.100 -0.012 0.000 0.857 17 P CB 0.143 31.918 31.700 0.126 0.000 0.787 18 S N -1.075 114.544 115.700 -0.136 0.000 2.345 18 S HA -0.044 4.426 4.470 -0.000 0.000 0.219 18 S C 2.205 176.783 174.600 -0.036 0.000 1.031 18 S CA 1.439 59.566 58.200 -0.122 0.000 0.984 18 S CB -1.413 61.638 63.200 -0.247 0.000 0.874 18 S HN 0.255 nan 8.310 nan 0.000 0.451 19 G N 1.554 110.329 108.800 -0.041 0.000 2.418 19 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 19 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 19 G C 1.406 176.285 174.900 -0.035 0.000 1.158 19 G CA 0.896 45.971 45.100 -0.041 0.000 0.771 19 G HN 0.382 nan 8.290 nan 0.000 0.545 20 M N 0.906 120.485 119.600 -0.036 0.000 2.080 20 M HA -0.054 4.426 4.480 -0.000 0.000 0.260 20 M C 3.031 179.261 176.300 -0.116 0.000 1.068 20 M CA 1.578 56.816 55.300 -0.103 0.000 1.109 20 M CB -0.263 32.198 32.600 -0.231 0.000 1.342 20 M HN 0.302 nan 8.290 nan 0.000 0.405 21 A N -0.521 122.267 122.820 -0.054 0.000 1.940 21 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 21 A C 2.012 179.586 177.584 -0.018 0.000 1.176 21 A CA 1.936 53.988 52.037 0.026 0.000 0.631 21 A CB -0.692 18.413 19.000 0.176 0.000 0.814 21 A HN 0.461 nan 8.150 nan 0.000 0.446 22 Q N -0.168 119.603 119.800 -0.048 0.000 2.079 22 Q HA -0.028 4.312 4.340 -0.000 0.000 0.200 22 Q C 1.887 177.838 176.000 -0.082 0.000 0.974 22 Q CA 1.544 57.287 55.803 -0.099 0.000 0.840 22 Q CB -0.452 28.244 28.738 -0.069 0.000 0.898 22 Q HN 0.673 nan 8.270 nan 0.000 0.430 23 L N -0.226 120.957 121.223 -0.066 0.000 2.017 23 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 23 L C 2.512 179.321 176.870 -0.102 0.000 1.073 23 L CA 1.455 56.257 54.840 -0.064 0.000 0.745 23 L CB -0.440 41.608 42.059 -0.019 0.000 0.894 23 L HN 0.173 nan 8.230 nan 0.000 0.432 24 R N 0.835 121.248 120.500 -0.145 0.000 2.105 24 R HA -0.163 4.177 4.340 -0.000 0.000 0.239 24 R C 2.145 178.224 176.300 -0.369 0.000 1.135 24 R CA 1.738 57.729 56.100 -0.182 0.000 0.967 24 R CB -0.703 29.502 30.300 -0.159 0.000 0.861 24 R HN 0.328 nan 8.270 nan 0.000 0.442 25 A N -0.408 122.014 122.820 -0.663 0.000 1.883 25 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 25 A C 2.113 179.153 177.584 -0.906 0.000 1.186 25 A CA 1.602 52.808 52.037 -1.385 0.000 0.624 25 A CB -0.829 17.332 19.000 -1.399 0.000 0.822 25 A HN 0.390 nan 8.150 nan 0.000 0.444 26 F N -0.211 119.424 119.950 -0.525 0.000 2.146 26 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 26 F C 2.677 178.300 175.800 -0.296 0.000 1.096 26 F CA 1.687 59.448 58.000 -0.399 0.000 1.275 26 F CB -0.348 38.420 39.000 -0.387 0.000 1.008 26 F HN 0.279 nan 8.300 nan 0.000 0.480 27 Q N 0.246 120.007 119.800 -0.065 0.000 2.135 27 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 27 Q C 2.218 178.177 176.000 -0.069 0.000 0.981 27 Q CA 1.885 57.669 55.803 -0.033 0.000 0.856 27 Q CB -0.313 28.422 28.738 -0.005 0.000 0.902 27 Q HN 0.319 nan 8.270 nan 0.000 0.425 28 S N 0.300 115.914 115.700 -0.145 0.000 2.382 28 S HA -0.090 4.380 4.470 -0.000 0.000 0.228 28 S C 1.897 176.446 174.600 -0.086 0.000 1.027 28 S CA 1.020 59.165 58.200 -0.091 0.000 0.991 28 S CB -0.217 62.951 63.200 -0.052 0.000 0.823 28 S HN 0.566 nan 8.310 nan 0.000 0.469 29 A N 0.972 123.697 122.820 -0.158 0.000 1.898 29 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 29 A C 2.060 179.615 177.584 -0.049 0.000 1.181 29 A CA 1.483 53.452 52.037 -0.114 0.000 0.620 29 A CB -0.630 18.266 19.000 -0.173 0.000 0.819 29 A HN 0.552 nan 8.150 nan 0.000 0.442 30 Q N -0.618 119.162 119.800 -0.033 0.000 2.124 30 Q HA -0.249 4.091 4.340 -0.000 0.000 0.202 30 Q C 1.972 177.969 176.000 -0.005 0.000 0.977 30 Q CA 1.887 57.686 55.803 -0.008 0.000 0.850 30 Q CB -0.125 28.618 28.738 0.009 0.000 0.901 30 Q HN 0.651 nan 8.270 nan 0.000 0.429 31 E N 0.802 120.997 120.200 -0.008 0.000 2.153 31 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 31 E C 0.984 177.585 176.600 0.001 0.000 0.988 31 E CA 1.335 57.734 56.400 -0.001 0.000 0.811 31 E CB 0.103 29.803 29.700 -0.001 0.000 0.746 31 E HN 0.235 nan 8.360 nan 0.000 0.466 32 K N -1.253 119.146 120.400 -0.001 0.000 2.458 32 K HA 0.194 4.514 4.320 -0.000 0.000 0.194 32 K C 0.735 177.336 176.600 0.002 0.000 1.024 32 K CA 0.467 56.756 56.287 0.004 0.000 1.108 32 K CB 0.412 32.917 32.500 0.010 0.000 0.846 32 K HN 0.285 nan 8.250 nan 0.000 0.518 33 G N 0.537 109.337 108.800 -0.001 0.000 2.179 33 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 33 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 33 G C 0.141 175.040 174.900 -0.002 0.000 0.990 33 G CA -0.095 45.005 45.100 0.000 0.000 0.646 33 G HN 0.423 nan 8.290 nan 0.000 0.517 34 A N -0.065 122.752 122.820 -0.006 0.000 2.322 34 A HA 0.680 5.000 4.320 -0.000 0.000 0.269 34 A C 0.381 177.963 177.584 -0.004 0.000 1.094 34 A CA 0.067 52.099 52.037 -0.007 0.000 0.807 34 A CB 0.553 19.543 19.000 -0.016 0.000 1.047 34 A HN 0.420 nan 8.150 nan 0.000 0.487 35 E N 0.927 121.125 120.200 -0.002 0.000 2.194 35 E HA 0.407 4.757 4.350 -0.000 0.000 0.284 35 E C -0.450 176.149 176.600 -0.003 0.000 1.035 35 E CA -0.196 56.202 56.400 -0.003 0.000 0.836 35 E CB 0.387 30.086 29.700 -0.002 0.000 1.070 35 E HN 0.564 nan 8.360 nan 0.000 0.401 36 I N 1.555 122.118 120.570 -0.011 0.000 2.707 36 I HA 0.610 4.780 4.170 -0.000 0.000 0.309 36 I C -2.276 173.785 176.117 -0.092 0.000 1.001 36 I CA -2.550 58.735 61.300 -0.025 0.000 1.129 36 I CB 0.927 38.922 38.000 -0.008 0.000 1.308 36 I HN 0.298 nan 8.210 nan 0.000 0.466 37 P HA 0.130 nan 4.420 nan 0.000 0.272 37 P C -0.905 176.246 177.300 -0.248 0.000 1.254 37 P CA -0.301 62.687 63.100 -0.186 0.000 0.795 37 P CB 0.338 31.891 31.700 -0.245 0.000 1.022 38 E N 0.183 120.284 120.200 -0.166 0.000 2.366 38 E HA 0.273 4.623 4.350 -0.000 0.000 0.266 38 E C -0.437 176.011 176.600 -0.253 0.000 1.051 38 E CA -0.166 56.145 56.400 -0.150 0.000 0.884 38 E CB 0.464 30.130 29.700 -0.058 0.000 1.006 38 E HN 0.312 nan 8.360 nan 0.000 0.417 39 L N 1.664 122.696 121.223 -0.318 0.000 2.362 39 L HA 0.493 4.833 4.340 -0.000 0.000 0.275 39 L C -0.630 176.119 176.870 -0.202 0.000 0.998 39 L CA -1.028 53.550 54.840 -0.437 0.000 0.820 39 L CB 1.860 43.379 42.059 -0.901 0.000 1.270 39 L HN 0.147 nan 8.230 nan 0.000 0.415 40 V N 1.706 121.503 119.914 -0.194 0.000 2.531 40 V HA 0.375 4.495 4.120 -0.000 0.000 0.301 40 V C -0.680 175.067 176.094 -0.577 0.000 1.034 40 V CA -0.600 61.521 62.300 -0.298 0.000 0.865 40 V CB 2.127 33.847 31.823 -0.172 0.000 0.995 40 V HN 0.923 nan 8.190 nan 0.000 0.424 41 C N 6.405 125.363 119.300 -0.570 0.000 2.379 41 C HA 0.798 5.258 4.460 -0.000 0.000 0.323 41 C C -0.768 173.854 174.990 -0.614 0.000 1.262 41 C CA -0.623 58.082 59.018 -0.523 0.000 1.581 41 C CB -0.063 27.498 27.740 -0.299 0.000 2.221 41 C HN 0.685 nan 8.230 nan 0.000 0.497 42 F N 4.006 123.809 119.950 -0.245 0.000 2.436 42 F HA 0.611 5.138 4.527 0.000 0.000 0.340 42 F C 0.202 175.867 175.800 -0.225 0.000 1.113 42 F CA -0.226 57.636 58.000 -0.230 0.000 1.022 42 F CB 1.457 40.316 39.000 -0.234 0.000 1.128 42 F HN 0.618 nan 8.300 nan 0.000 0.466 43 E N 2.278 122.461 120.200 -0.029 0.000 2.275 43 E HA 0.315 4.665 4.350 -0.000 0.000 0.270 43 E C -0.073 176.572 176.600 0.075 0.000 0.882 43 E CA -0.798 55.592 56.400 -0.017 0.000 0.758 43 E CB 1.486 31.151 29.700 -0.059 0.000 1.195 43 E HN 0.587 nan 8.360 nan 0.000 0.419 44 K N 2.725 123.167 120.400 0.070 0.000 2.243 44 K HA 0.132 4.452 4.320 -0.000 0.000 0.201 44 K C 0.402 177.082 176.600 0.133 0.000 1.051 44 K CA 0.265 56.615 56.287 0.106 0.000 0.970 44 K CB 0.192 32.738 32.500 0.078 0.000 0.755 44 K HN 0.458 nan 8.250 nan 0.000 0.465 45 Q N 0.155 120.038 119.800 0.139 0.000 2.500 45 Q HA 0.214 4.554 4.340 -0.000 0.000 0.215 45 Q C 0.784 176.911 176.000 0.212 0.000 1.062 45 Q CA 0.054 55.944 55.803 0.145 0.000 0.996 45 Q CB 0.853 29.674 28.738 0.139 0.000 1.239 45 Q HN 0.374 nan 8.270 nan 0.000 0.578 46 A N 0.266 123.148 122.820 0.103 0.000 2.238 46 A HA 0.040 4.360 4.320 -0.000 0.000 0.210 46 A C -0.008 177.407 177.584 -0.281 0.000 1.179 46 A CA 0.510 52.548 52.037 0.002 0.000 0.827 46 A CB 0.347 19.338 19.000 -0.014 0.000 0.856 46 A HN 0.637 nan 8.150 nan 0.000 0.488 47 D N -2.040 118.278 120.400 -0.135 0.000 2.583 47 D HA 0.471 5.111 4.640 -0.000 0.000 0.248 47 D C -0.904 175.571 176.300 0.292 0.000 1.209 47 D CA -0.576 53.264 54.000 -0.267 0.000 0.848 47 D CB 0.933 41.769 40.800 0.060 0.000 1.431 47 D HN 0.163 nan 8.370 nan 0.000 0.436 48 W N 0.972 122.445 121.300 0.288 0.000 2.166 48 W HA 0.636 5.296 4.660 -0.000 0.000 0.364 48 W C 0.777 177.589 176.519 0.489 0.000 1.344 48 W CA -0.635 56.964 57.345 0.423 0.000 1.471 48 W CB -0.741 28.947 29.460 0.380 0.000 1.220 48 W HN 0.688 nan 8.180 nan 0.000 0.666 49 G N -1.277 107.889 108.800 0.611 0.000 2.296 49 G HA2 0.273 4.233 3.960 -0.000 0.000 0.188 49 G HA3 0.273 4.233 3.960 -0.000 0.000 0.188 49 G C 1.023 176.213 174.900 0.485 0.000 1.000 49 G CA 0.629 46.080 45.100 0.584 0.000 0.672 49 G HN 2.026 nan 8.290 nan 0.000 0.483 50 G N 0.388 109.400 108.800 0.353 0.000 2.591 50 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.298 50 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.298 50 G C 1.129 176.204 174.900 0.292 0.000 1.195 50 G CA 1.347 46.608 45.100 0.269 0.000 0.989 50 G HN 0.986 nan 8.290 nan 0.000 0.551 51 Q N -0.268 119.695 119.800 0.271 0.000 2.197 51 Q HA -0.138 4.202 4.340 -0.000 0.000 0.207 51 Q C 2.484 178.398 176.000 -0.143 0.000 0.984 51 Q CA 2.564 58.369 55.803 0.003 0.000 0.869 51 Q CB -0.204 28.409 28.738 -0.209 0.000 0.906 51 Q HN 0.749 nan 8.270 nan 0.000 0.426 52 W N 1.052 122.421 121.300 0.115 0.000 2.699 52 W HA -0.021 4.639 4.660 0.000 0.000 0.249 52 W C 0.763 177.059 176.519 -0.371 0.000 1.280 52 W CA -0.190 57.173 57.345 0.030 0.000 1.345 52 W CB -0.211 29.397 29.460 0.246 0.000 1.128 52 W HN 0.032 nan 8.180 nan 0.000 0.642 53 N N 1.006 119.590 118.700 -0.192 0.000 2.482 53 N HA -0.041 4.699 4.740 -0.000 0.000 0.242 53 N C -0.779 174.561 175.510 -0.283 0.000 1.100 53 N CA -0.675 52.074 53.050 -0.502 0.000 0.946 53 N CB -0.263 38.159 38.487 -0.107 0.000 1.227 53 N HN 0.040 nan 8.380 nan 0.000 0.508 54 Y N 2.939 122.980 120.300 -0.431 0.000 2.597 54 Y HA 0.247 4.797 4.550 0.000 0.000 0.336 54 Y C 0.402 176.198 175.900 -0.174 0.000 1.216 54 Y CA 0.654 58.608 58.100 -0.243 0.000 1.463 54 Y CB 0.588 38.929 38.460 -0.199 0.000 1.303 54 Y HN 0.410 nan 8.280 nan 0.000 0.576 55 T N 6.960 120.883 114.554 -1.053 0.000 2.956 55 T HA 0.177 4.527 4.350 -0.000 0.000 0.312 55 T C 0.240 174.350 174.700 -0.982 0.000 1.151 55 T CA -0.531 61.081 62.100 -0.813 0.000 1.024 55 T CB 0.236 68.772 68.868 -0.553 0.000 1.140 55 T HN 0.838 nan 8.240 nan 0.000 0.473 56 W N 4.349 125.355 121.300 -0.491 0.000 2.800 56 W HA 0.193 4.853 4.660 -0.000 0.000 0.249 56 W C 0.324 176.715 176.519 -0.213 0.000 1.294 56 W CA -0.567 56.611 57.345 -0.279 0.000 1.402 56 W CB -0.571 28.835 29.460 -0.090 0.000 1.126 56 W HN 0.437 nan 8.180 nan 0.000 0.652 57 R N 1.172 121.106 120.500 -0.942 0.000 2.707 57 R HA 0.433 4.773 4.340 -0.000 0.000 0.270 57 R C -0.429 175.628 176.300 -0.404 0.000 1.083 57 R CA 0.329 55.888 56.100 -0.902 0.000 1.182 57 R CB 0.635 30.295 30.300 -1.067 0.000 1.084 57 R HN -0.273 nan 8.270 nan 0.000 0.528 58 T N -0.639 113.755 114.554 -0.267 0.000 3.041 58 T HA 0.435 4.785 4.350 -0.000 0.000 0.321 58 T C 0.322 174.978 174.700 -0.073 0.000 1.184 58 T CA 0.382 62.399 62.100 -0.139 0.000 1.050 58 T CB 1.684 70.522 68.868 -0.050 0.000 1.159 58 T HN 0.855 nan 8.240 nan 0.000 0.469 59 G N 3.214 112.005 108.800 -0.016 0.000 4.766 59 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.314 59 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.314 59 G C -0.855 174.062 174.900 0.029 0.000 1.427 59 G CA 0.211 45.334 45.100 0.039 0.000 1.024 59 G HN 0.728 nan 8.290 nan 0.000 0.754 60 L N 2.919 124.136 121.223 -0.010 0.000 2.346 60 L HA 0.629 4.969 4.340 -0.000 0.000 0.274 60 L C 0.378 177.200 176.870 -0.080 0.000 1.007 60 L CA -0.494 54.333 54.840 -0.022 0.000 0.818 60 L CB 1.565 43.619 42.059 -0.008 0.000 1.284 60 L HN 0.830 nan 8.230 nan 0.000 0.424 61 D N 1.436 121.781 120.400 -0.092 0.000 2.440 61 D HA 0.035 4.675 4.640 -0.000 0.000 0.269 61 D C 0.886 177.103 176.300 -0.138 0.000 1.249 61 D CA -0.214 53.695 54.000 -0.152 0.000 1.055 61 D CB 0.286 41.007 40.800 -0.133 0.000 1.104 61 D HN 0.613 nan 8.370 nan 0.000 0.561 62 E N -0.164 119.950 120.200 -0.143 0.000 2.333 62 E HA -0.237 4.113 4.350 -0.000 0.000 0.198 62 E C 0.288 176.816 176.600 -0.120 0.000 1.007 62 E CA 1.053 57.396 56.400 -0.095 0.000 0.845 62 E CB -0.701 28.968 29.700 -0.051 0.000 0.766 62 E HN 0.578 nan 8.360 nan 0.000 0.507 63 N N -0.262 118.313 118.700 -0.208 0.000 2.236 63 N HA 0.186 4.926 4.740 -0.000 0.000 0.196 63 N C 0.819 176.167 175.510 -0.269 0.000 1.114 63 N CA 0.335 53.159 53.050 -0.377 0.000 0.859 63 N CB 1.139 39.077 38.487 -0.915 0.000 0.982 63 N HN 0.339 nan 8.380 nan 0.000 0.493 64 G N 0.603 109.319 108.800 -0.141 0.000 2.175 64 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.244 64 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.244 64 G C -0.268 174.616 174.900 -0.026 0.000 0.982 64 G CA -0.239 44.825 45.100 -0.060 0.000 0.641 64 G HN 0.196 nan 8.290 nan 0.000 0.527 65 E N 1.586 121.759 120.200 -0.044 0.000 2.354 65 E HA 0.349 4.699 4.350 -0.000 0.000 0.269 65 E C -2.279 174.346 176.600 0.041 0.000 1.036 65 E CA -2.063 54.355 56.400 0.030 0.000 0.876 65 E CB 0.508 30.240 29.700 0.053 0.000 1.009 65 E HN 0.176 nan 8.360 nan 0.000 0.416 66 P HA -0.074 nan 4.420 nan 0.000 0.262 66 P C -0.010 177.358 177.300 0.113 0.000 1.182 66 P CA 0.163 63.320 63.100 0.096 0.000 0.761 66 P CB 0.287 32.059 31.700 0.120 0.000 0.795 67 V N 3.747 123.719 119.914 0.097 0.000 2.673 67 V HA -0.099 4.021 4.120 -0.000 0.000 0.303 67 V C 1.897 178.105 176.094 0.190 0.000 1.046 67 V CA 0.731 63.070 62.300 0.065 0.000 1.126 67 V CB 0.086 31.880 31.823 -0.048 0.000 0.934 67 V HN 0.698 nan 8.190 nan 0.000 0.487 68 H N 3.029 122.140 119.070 0.069 0.000 2.320 68 H HA 0.104 4.660 4.556 -0.000 0.000 0.309 68 H C 1.703 177.127 175.328 0.161 0.000 1.057 68 H CA 1.341 57.463 56.048 0.122 0.000 1.374 68 H CB 0.203 30.009 29.762 0.073 0.000 1.421 68 H HN 0.647 nan 8.280 nan 0.000 0.532 69 S N -0.288 115.455 115.700 0.072 0.000 2.549 69 S HA 0.020 4.490 4.470 -0.000 0.000 0.286 69 S C 0.787 175.335 174.600 -0.085 0.000 1.314 69 S CA 0.179 58.360 58.200 -0.032 0.000 1.062 69 S CB 0.536 63.690 63.200 -0.077 0.000 0.865 69 S HN 0.486 nan 8.310 nan 0.000 0.498 70 S N 4.453 120.138 115.700 -0.024 0.000 2.577 70 S HA 0.255 4.725 4.470 -0.000 0.000 0.219 70 S C 0.466 175.118 174.600 0.085 0.000 0.962 70 S CA -0.181 58.078 58.200 0.099 0.000 0.921 70 S CB -0.098 63.260 63.200 0.264 0.000 0.789 70 S HN 0.678 nan 8.310 nan 0.000 0.497 71 M N 1.920 121.496 119.600 -0.039 0.000 2.255 71 M HA 0.363 4.843 4.480 -0.000 0.000 0.336 71 M C -0.498 175.895 176.300 0.155 0.000 1.135 71 M CA -0.318 54.925 55.300 -0.094 0.000 1.145 71 M CB 0.725 33.204 32.600 -0.201 0.000 1.473 71 M HN 0.305 nan 8.290 nan 0.000 0.462 72 Y N -1.510 118.933 120.300 0.238 0.000 2.633 72 Y HA 0.671 5.221 4.550 -0.000 0.000 0.339 72 Y C -0.355 175.542 175.900 -0.006 0.000 1.045 72 Y CA -1.771 56.472 58.100 0.239 0.000 1.098 72 Y CB 0.466 39.090 38.460 0.273 0.000 1.296 72 Y HN 0.400 nan 8.280 nan 0.000 0.494 73 R N 0.833 121.265 120.500 -0.114 0.000 2.640 73 R HA -0.034 4.306 4.340 -0.000 0.000 0.270 73 R C -0.836 175.218 176.300 -0.410 0.000 1.024 73 R CA 0.398 56.073 56.100 -0.708 0.000 1.085 73 R CB -0.740 28.754 30.300 -1.342 0.000 0.963 73 R HN 1.054 nan 8.270 nan 0.000 0.426 74 Y N -2.897 117.479 120.300 0.126 0.000 4.929 74 Y HA -0.268 4.282 4.550 -0.000 0.000 0.252 74 Y C 0.450 176.656 175.900 0.510 0.000 0.950 74 Y CA -0.023 58.267 58.100 0.316 0.000 1.935 74 Y CB -2.367 36.194 38.460 0.169 0.000 1.440 74 Y HN 0.582 nan 8.280 nan 0.000 0.567 75 L N 0.921 122.405 121.223 0.435 0.000 2.410 75 L HA 0.334 4.674 4.340 -0.000 0.000 0.273 75 L C -0.109 177.136 176.870 0.625 0.000 1.152 75 L CA 0.029 55.073 54.840 0.340 0.000 0.855 75 L CB 0.290 42.194 42.059 -0.259 0.000 1.129 75 L HN 0.180 nan 8.230 nan 0.000 0.463 76 W N 2.713 124.174 121.300 0.269 0.000 2.820 76 W HA 0.399 5.059 4.660 -0.000 0.000 0.350 76 W C 0.155 176.838 176.519 0.274 0.000 1.116 76 W CA -1.162 56.340 57.345 0.262 0.000 1.146 76 W CB 1.162 30.808 29.460 0.311 0.000 1.433 76 W HN 0.448 nan 8.180 nan 0.000 0.561 77 S N 1.211 117.212 115.700 0.501 0.000 2.599 77 S HA -0.143 4.327 4.470 -0.000 0.000 0.303 77 S C 0.984 175.888 174.600 0.508 0.000 1.267 77 S CA 0.868 59.317 58.200 0.415 0.000 1.055 77 S CB -0.089 63.236 63.200 0.210 0.000 0.790 77 S HN 0.589 nan 8.310 nan 0.000 0.500 78 N N 3.125 122.062 118.700 0.395 0.000 2.236 78 N HA 0.244 4.984 4.740 -0.000 0.000 0.196 78 N C 0.556 176.402 175.510 0.561 0.000 1.114 78 N CA -0.275 53.102 53.050 0.545 0.000 0.859 78 N CB 0.295 39.039 38.487 0.428 0.000 0.982 78 N HN 0.511 nan 8.380 nan 0.000 0.493 79 G N 0.456 109.314 108.800 0.096 0.000 2.714 79 G HA2 0.494 4.454 3.960 -0.000 0.000 0.292 79 G HA3 0.494 4.454 3.960 -0.000 0.000 0.292 79 G C -3.057 171.454 174.900 -0.648 0.000 1.308 79 G CA -1.775 43.015 45.100 -0.517 0.000 0.964 79 G HN -0.103 nan 8.290 nan 0.000 0.484 80 P HA 0.111 nan 4.420 nan 0.000 0.266 80 P C 0.853 177.717 177.300 -0.726 0.000 1.215 80 P CA -0.135 62.366 63.100 -0.999 0.000 0.763 80 P CB 1.184 32.181 31.700 -1.172 0.000 0.806 81 K N 3.976 124.003 120.400 -0.622 0.000 2.148 81 K HA -0.280 4.040 4.320 -0.000 0.000 0.213 81 K C 1.308 177.696 176.600 -0.353 0.000 1.050 81 K CA 1.859 57.839 56.287 -0.512 0.000 0.932 81 K CB 0.050 32.120 32.500 -0.716 0.000 0.717 81 K HN 0.495 nan 8.250 nan 0.000 0.462 82 E N -0.459 119.520 120.200 -0.368 0.000 2.427 82 E HA -0.108 4.242 4.350 -0.000 0.000 0.196 82 E C 1.742 178.166 176.600 -0.293 0.000 1.028 82 E CA 0.632 56.897 56.400 -0.225 0.000 0.864 82 E CB -0.380 29.224 29.700 -0.161 0.000 0.813 82 E HN 0.365 nan 8.360 nan 0.000 0.514 83 C N 1.451 120.453 119.300 -0.496 0.000 2.562 83 C HA 0.140 4.600 4.460 -0.000 0.000 0.266 83 C C 1.900 176.679 174.990 -0.351 0.000 1.382 83 C CA -0.102 58.565 59.018 -0.586 0.000 1.742 83 C CB -0.782 26.242 27.740 -1.193 0.000 1.812 83 C HN 0.490 nan 8.230 nan 0.000 0.559 84 L N -1.113 119.935 121.223 -0.293 0.000 3.229 84 L HA 0.432 4.772 4.340 -0.000 0.000 0.286 84 L C 0.174 176.948 176.870 -0.160 0.000 1.239 84 L CA 0.228 54.907 54.840 -0.269 0.000 1.035 84 L CB -0.772 40.939 42.059 -0.581 0.000 1.408 84 L HN 0.171 nan 8.230 nan 0.000 0.593 85 E N 1.543 121.678 120.200 -0.108 0.000 2.392 85 E HA 0.201 4.551 4.350 -0.000 0.000 0.264 85 E C -0.877 175.613 176.600 -0.183 0.000 1.024 85 E CA -0.550 55.757 56.400 -0.156 0.000 0.903 85 E CB 0.640 30.331 29.700 -0.015 0.000 0.963 85 E HN 0.233 nan 8.360 nan 0.000 0.432 86 F N 2.364 122.324 119.950 0.017 0.000 2.529 86 F HA 0.134 4.661 4.527 -0.000 0.000 0.365 86 F C 1.274 176.986 175.800 -0.147 0.000 1.102 86 F CA 0.073 58.056 58.000 -0.029 0.000 1.271 86 F CB 0.737 39.724 39.000 -0.022 0.000 1.120 86 F HN 0.621 nan 8.300 nan 0.000 0.579 87 A N 1.952 124.744 122.820 -0.048 0.000 2.066 87 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 87 A C 1.677 179.116 177.584 -0.243 0.000 1.157 87 A CA 1.489 53.361 52.037 -0.274 0.000 0.670 87 A CB -0.625 18.089 19.000 -0.476 0.000 0.804 87 A HN 0.764 nan 8.150 nan 0.000 0.453 88 D N -3.402 116.889 120.400 -0.181 0.000 2.395 88 D HA 0.086 4.726 4.640 -0.000 0.000 0.213 88 D C -0.376 175.965 176.300 0.069 0.000 1.110 88 D CA -0.161 53.770 54.000 -0.115 0.000 0.835 88 D CB -0.093 40.614 40.800 -0.155 0.000 0.965 88 D HN 0.339 nan 8.370 nan 0.000 0.505 89 Y N 1.280 121.553 120.300 -0.045 0.000 2.265 89 Y HA 0.231 4.781 4.550 -0.000 0.000 0.324 89 Y C -0.761 175.186 175.900 0.079 0.000 1.197 89 Y CA -0.807 57.279 58.100 -0.022 0.000 1.318 89 Y CB 0.462 38.833 38.460 -0.150 0.000 1.223 89 Y HN -0.050 nan 8.280 nan 0.000 0.419 90 T N 0.320 114.745 114.554 -0.214 0.000 2.874 90 T HA 0.292 4.642 4.350 -0.000 0.000 0.281 90 T C 0.915 175.546 174.700 -0.115 0.000 0.994 90 T CA -0.279 61.755 62.100 -0.110 0.000 1.015 90 T CB 0.749 69.591 68.868 -0.044 0.000 1.028 90 T HN 0.390 nan 8.240 nan 0.000 0.523 91 F N 0.623 120.603 119.950 0.049 0.000 2.171 91 F HA -0.010 4.517 4.527 -0.000 0.000 0.300 91 F C 2.286 178.172 175.800 0.145 0.000 1.090 91 F CA 1.330 59.379 58.000 0.082 0.000 1.293 91 F CB -0.613 38.369 39.000 -0.029 0.000 1.013 91 F HN 0.548 nan 8.300 nan 0.000 0.486 92 D N 0.073 120.604 120.400 0.219 0.000 2.104 92 D HA -0.220 4.420 4.640 -0.000 0.000 0.194 92 D C 2.171 178.497 176.300 0.045 0.000 0.994 92 D CA 1.443 55.519 54.000 0.127 0.000 0.830 92 D CB -0.522 40.321 40.800 0.071 0.000 0.959 92 D HN 0.391 nan 8.370 nan 0.000 0.452 93 E N -0.624 119.536 120.200 -0.066 0.000 2.077 93 E HA -0.245 4.104 4.350 -0.000 0.000 0.193 93 E C 2.015 178.498 176.600 -0.195 0.000 0.989 93 E CA 1.081 57.382 56.400 -0.164 0.000 0.800 93 E CB 0.024 29.542 29.700 -0.303 0.000 0.746 93 E HN 0.364 nan 8.360 nan 0.000 0.452 94 H N -1.367 117.496 119.070 -0.346 0.000 2.343 94 H HA -0.032 4.524 4.556 0.000 0.000 0.303 94 H C 1.342 176.502 175.328 -0.281 0.000 1.068 94 H CA 1.886 57.721 56.048 -0.355 0.000 1.359 94 H CB -0.051 29.469 29.762 -0.403 0.000 1.402 94 H HN 0.138 nan 8.280 nan 0.000 0.515 95 F N -0.693 119.287 119.950 0.050 0.000 2.619 95 F HA 0.251 4.778 4.527 -0.000 0.000 0.293 95 F C 2.212 178.007 175.800 -0.008 0.000 1.119 95 F CA 0.785 58.797 58.000 0.019 0.000 1.445 95 F CB 0.143 39.239 39.000 0.161 0.000 1.119 95 F HN 0.419 nan 8.300 nan 0.000 0.573 96 G N 0.799 109.686 108.800 0.145 0.000 2.189 96 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.267 96 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.267 96 G C 0.108 175.064 174.900 0.093 0.000 0.975 96 G CA 0.742 45.893 45.100 0.084 0.000 0.644 96 G HN 0.507 nan 8.290 nan 0.000 0.537 97 K N -0.968 119.511 120.400 0.131 0.000 2.556 97 K HA 0.685 5.005 4.320 -0.000 0.000 0.274 97 K C -3.349 173.295 176.600 0.074 0.000 0.966 97 K CA -2.155 54.180 56.287 0.080 0.000 0.865 97 K CB 1.226 33.759 32.500 0.055 0.000 1.444 97 K HN -0.008 nan 8.250 nan 0.000 0.433 98 P HA 0.293 nan 4.420 nan 0.000 0.275 98 P C -0.727 176.537 177.300 -0.060 0.000 1.227 98 P CA -0.511 62.587 63.100 -0.003 0.000 0.781 98 P CB 0.406 32.100 31.700 -0.010 0.000 0.906 99 I N -1.563 118.933 120.570 -0.123 0.000 3.002 99 I HA 0.855 5.025 4.170 -0.000 0.000 0.310 99 I C -0.081 175.934 176.117 -0.171 0.000 1.087 99 I CA -1.690 59.498 61.300 -0.186 0.000 1.017 99 I CB 1.904 39.733 38.000 -0.285 0.000 1.226 99 I HN 0.268 nan 8.210 nan 0.000 0.443 100 A N 2.194 124.930 122.820 -0.141 0.000 2.307 100 A HA 0.337 4.657 4.320 -0.000 0.000 0.271 100 A C 1.003 178.534 177.584 -0.089 0.000 1.188 100 A CA 0.263 52.262 52.037 -0.064 0.000 0.810 100 A CB -0.117 18.881 19.000 -0.003 0.000 1.123 100 A HN 0.827 nan 8.150 nan 0.000 0.509 101 S N -2.014 113.686 115.700 -0.000 0.000 2.517 101 S HA 0.188 4.658 4.470 -0.000 0.000 0.214 101 S C -0.696 173.705 174.600 -0.331 0.000 0.991 101 S CA 0.435 58.545 58.200 -0.150 0.000 0.906 101 S CB -0.140 63.072 63.200 0.020 0.000 0.789 101 S HN 0.510 nan 8.310 nan 0.000 0.513 102 Y N 1.685 122.003 120.300 0.031 0.000 2.658 102 Y HA 0.394 4.944 4.550 -0.000 0.000 0.362 102 Y C -2.932 172.906 175.900 -0.103 0.000 1.017 102 Y CA -2.823 55.324 58.100 0.078 0.000 1.134 102 Y CB 0.340 38.965 38.460 0.273 0.000 1.144 102 Y HN 0.050 nan 8.280 nan 0.000 0.655 103 P HA 0.135 nan 4.420 nan 0.000 0.271 103 P C -2.494 174.428 177.300 -0.629 0.000 1.218 103 P CA -1.294 61.337 63.100 -0.781 0.000 0.780 103 P CB 0.549 31.897 31.700 -0.587 0.000 0.901 104 P HA 0.069 nan 4.420 nan 0.000 0.271 104 P C 1.188 178.442 177.300 -0.077 0.000 1.233 104 P CA -0.230 62.509 63.100 -0.601 0.000 0.789 104 P CB 0.460 31.736 31.700 -0.707 0.000 0.951 105 R N 1.598 122.198 120.500 0.166 0.000 2.112 105 R HA -0.260 4.080 4.340 -0.000 0.000 0.242 105 R C 1.859 178.399 176.300 0.399 0.000 1.137 105 R CA 2.189 58.522 56.100 0.389 0.000 0.944 105 R CB -0.581 29.851 30.300 0.220 0.000 0.857 105 R HN 0.542 nan 8.270 nan 0.000 0.435 106 E N -0.401 119.955 120.200 0.260 0.000 2.160 106 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 106 E C 1.910 178.738 176.600 0.379 0.000 0.991 106 E CA 1.379 58.005 56.400 0.376 0.000 0.810 106 E CB 0.175 30.043 29.700 0.280 0.000 0.742 106 E HN 0.241 nan 8.360 nan 0.000 0.466 107 V N 1.038 121.069 119.914 0.196 0.000 2.283 107 V HA -0.251 3.869 4.120 -0.000 0.000 0.243 107 V C 2.394 178.697 176.094 0.349 0.000 1.039 107 V CA 1.351 63.779 62.300 0.212 0.000 1.016 107 V CB -0.427 31.304 31.823 -0.153 0.000 0.650 107 V HN 0.335 nan 8.190 nan 0.000 0.449 108 L N -1.467 119.900 121.223 0.240 0.000 2.083 108 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 108 L C 2.369 179.350 176.870 0.186 0.000 1.083 108 L CA 1.914 56.870 54.840 0.193 0.000 0.752 108 L CB -0.572 41.428 42.059 -0.099 0.000 0.899 108 L HN 0.539 nan 8.230 nan 0.000 0.433 109 W N 1.833 123.201 121.300 0.112 0.000 2.333 109 W HA -0.286 4.374 4.660 0.000 0.000 0.316 109 W C 2.224 178.783 176.519 0.066 0.000 1.215 109 W CA 1.979 59.400 57.345 0.126 0.000 1.278 109 W CB -0.507 29.114 29.460 0.270 0.000 1.154 109 W HN 0.238 nan 8.180 nan 0.000 0.486 110 D N -1.858 118.624 120.400 0.137 0.000 2.123 110 D HA -0.317 4.323 4.640 -0.000 0.000 0.196 110 D C 2.129 178.310 176.300 -0.197 0.000 0.992 110 D CA 1.906 55.888 54.000 -0.029 0.000 0.833 110 D CB -0.627 40.326 40.800 0.254 0.000 0.954 110 D HN 0.226 nan 8.370 nan 0.000 0.455 111 Y N 1.370 121.481 120.300 -0.314 0.000 2.114 111 Y HA -0.153 4.397 4.550 -0.000 0.000 0.284 111 Y C 2.062 177.695 175.900 -0.444 0.000 1.143 111 Y CA 2.069 59.760 58.100 -0.682 0.000 1.135 111 Y CB -0.659 37.676 38.460 -0.209 0.000 0.980 111 Y HN 0.193 nan 8.280 nan 0.000 0.499 112 I N -1.367 118.956 120.570 -0.412 0.000 2.361 112 I HA -0.197 3.973 4.170 -0.000 0.000 0.251 112 I C 2.133 177.868 176.117 -0.637 0.000 1.133 112 I CA 1.697 62.704 61.300 -0.489 0.000 1.413 112 I CB -0.577 37.133 38.000 -0.483 0.000 1.073 112 I HN 0.038 nan 8.210 nan 0.000 0.424 113 K N 1.637 121.654 120.400 -0.638 0.000 2.097 113 K HA -0.040 4.280 4.320 -0.000 0.000 0.206 113 K C 2.262 178.517 176.600 -0.575 0.000 1.049 113 K CA 1.526 57.361 56.287 -0.754 0.000 0.933 113 K CB -0.550 31.584 32.500 -0.611 0.000 0.717 113 K HN 0.576 nan 8.250 nan 0.000 0.442 114 G N 1.027 109.556 108.800 -0.451 0.000 2.440 114 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.218 114 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.218 114 G C 1.455 176.001 174.900 -0.591 0.000 1.154 114 G CA 0.858 45.808 45.100 -0.250 0.000 0.767 114 G HN 0.245 nan 8.290 nan 0.000 0.552 115 R N 0.234 120.100 120.500 -1.056 0.000 2.073 115 R HA -0.066 4.274 4.340 -0.000 0.000 0.234 115 R C 2.728 178.545 176.300 -0.805 0.000 1.134 115 R CA 1.911 57.149 56.100 -1.438 0.000 0.952 115 R CB -0.321 29.081 30.300 -1.497 0.000 0.850 115 R HN 0.373 nan 8.270 nan 0.000 0.433 116 V N -1.957 117.531 119.914 -0.710 0.000 2.871 116 V HA -0.018 4.102 4.120 -0.000 0.000 0.256 116 V C 1.606 177.579 176.094 -0.202 0.000 1.082 116 V CA 1.318 63.312 62.300 -0.510 0.000 1.105 116 V CB -0.353 31.013 31.823 -0.761 0.000 0.713 116 V HN 0.263 nan 8.190 nan 0.000 0.473 117 E N 1.027 121.114 120.200 -0.189 0.000 2.028 117 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 117 E C 2.248 178.826 176.600 -0.037 0.000 0.988 117 E CA 1.537 57.952 56.400 0.025 0.000 0.799 117 E CB -0.233 29.480 29.700 0.022 0.000 0.755 117 E HN 0.627 nan 8.360 nan 0.000 0.447 118 K N 0.652 120.974 120.400 -0.131 0.000 2.063 118 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 118 K C 2.001 178.548 176.600 -0.088 0.000 1.048 118 K CA 1.325 57.551 56.287 -0.102 0.000 0.928 118 K CB -0.117 32.300 32.500 -0.138 0.000 0.713 118 K HN 0.098 nan 8.250 nan 0.000 0.442 119 A N 0.277 123.021 122.820 -0.128 0.000 2.119 119 A HA 0.077 4.397 4.320 -0.000 0.000 0.217 119 A C 1.380 178.958 177.584 -0.010 0.000 1.153 119 A CA 1.184 53.174 52.037 -0.078 0.000 0.692 119 A CB -0.605 18.325 19.000 -0.117 0.000 0.799 119 A HN 0.593 nan 8.150 nan 0.000 0.458 120 G N -0.968 107.838 108.800 0.010 0.000 2.221 120 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.265 120 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.265 120 G C 0.807 175.725 174.900 0.030 0.000 1.041 120 G CA 0.970 46.080 45.100 0.017 0.000 0.807 120 G HN 1.588 nan 8.290 nan 0.000 0.502 121 V N -2.689 117.307 119.914 0.137 0.000 3.649 121 V HA 0.342 4.462 4.120 -0.000 0.000 0.275 121 V C 2.257 178.484 176.094 0.221 0.000 1.281 121 V CA 1.464 63.906 62.300 0.237 0.000 1.143 121 V CB -0.142 31.867 31.823 0.311 0.000 0.892 121 V HN 0.415 nan 8.190 nan 0.000 0.441 122 R N 2.397 122.998 120.500 0.169 0.000 2.117 122 R HA -0.218 4.122 4.340 -0.000 0.000 0.243 122 R C 2.345 178.574 176.300 -0.119 0.000 1.143 122 R CA 2.303 58.361 56.100 -0.070 0.000 0.968 122 R CB -0.242 29.887 30.300 -0.285 0.000 0.863 122 R HN 0.816 nan 8.270 nan 0.000 0.444 123 K N -1.070 119.207 120.400 -0.205 0.000 2.360 123 K HA -0.178 4.142 4.320 -0.000 0.000 0.201 123 K C 0.863 177.261 176.600 -0.337 0.000 1.046 123 K CA 1.481 57.590 56.287 -0.297 0.000 0.940 123 K CB -0.194 32.071 32.500 -0.392 0.000 0.748 123 K HN 0.288 nan 8.250 nan 0.000 0.465 124 Y N 1.296 121.528 120.300 -0.113 0.000 2.511 124 Y HA 0.285 4.835 4.550 -0.000 0.000 0.279 124 Y C 0.752 176.504 175.900 -0.247 0.000 1.157 124 Y CA -0.373 57.629 58.100 -0.163 0.000 1.300 124 Y CB 0.198 38.563 38.460 -0.159 0.000 1.052 124 Y HN -0.060 nan 8.280 nan 0.000 0.529 125 I N 1.119 121.591 120.570 -0.164 0.000 2.353 125 I HA 0.275 4.445 4.170 -0.000 0.000 0.293 125 I C -0.092 175.766 176.117 -0.431 0.000 0.992 125 I CA -0.634 60.417 61.300 -0.414 0.000 1.268 125 I CB 1.294 38.865 38.000 -0.715 0.000 1.387 125 I HN -0.135 nan 8.210 nan 0.000 0.478 126 R N 5.940 126.203 120.500 -0.395 0.000 2.280 126 R HA 0.394 4.734 4.340 -0.000 0.000 0.326 126 R C -0.865 175.319 176.300 -0.194 0.000 1.080 126 R CA -0.508 55.486 56.100 -0.177 0.000 1.002 126 R CB 0.447 30.759 30.300 0.021 0.000 1.136 126 R HN 0.342 nan 8.270 nan 0.000 0.509 127 F N 1.319 121.276 119.950 0.013 0.000 2.472 127 F HA -0.018 4.509 4.527 -0.000 0.000 0.312 127 F C 1.800 177.639 175.800 0.065 0.000 1.256 127 F CA 0.062 58.075 58.000 0.023 0.000 1.275 127 F CB 0.245 39.230 39.000 -0.026 0.000 1.228 127 F HN 0.606 nan 8.300 nan 0.000 0.567 128 N N -0.342 118.537 118.700 0.298 0.000 2.696 128 N HA -0.210 4.530 4.740 -0.000 0.000 0.249 128 N C -1.079 174.555 175.510 0.206 0.000 1.090 128 N CA 0.531 53.716 53.050 0.225 0.000 0.716 128 N CB -0.535 38.070 38.487 0.197 0.000 1.020 128 N HN 0.543 nan 8.380 nan 0.000 0.548 129 T N 0.323 114.972 114.554 0.158 0.000 2.840 129 T HA 0.590 4.940 4.350 -0.000 0.000 0.287 129 T C -0.263 174.447 174.700 0.018 0.000 0.991 129 T CA -0.309 61.838 62.100 0.078 0.000 0.964 129 T CB 1.738 70.694 68.868 0.147 0.000 0.954 129 T HN 0.324 nan 8.240 nan 0.000 0.438 130 A N 3.197 125.988 122.820 -0.048 0.000 2.292 130 A HA 0.705 5.025 4.320 -0.000 0.000 0.319 130 A C 0.141 177.595 177.584 -0.217 0.000 1.206 130 A CA -0.604 51.395 52.037 -0.064 0.000 0.835 130 A CB 0.510 19.550 19.000 0.067 0.000 1.164 130 A HN 0.702 nan 8.150 nan 0.000 0.505 131 V N 4.341 124.081 119.914 -0.289 0.000 2.508 131 V HA 0.129 4.249 4.120 -0.000 0.000 0.281 131 V C 1.200 177.179 176.094 -0.190 0.000 1.041 131 V CA -0.054 62.002 62.300 -0.407 0.000 1.016 131 V CB 0.687 32.115 31.823 -0.658 0.000 0.984 131 V HN 1.005 nan 8.190 nan 0.000 0.478 132 R N 1.647 122.078 120.500 -0.115 0.000 2.167 132 R HA 0.226 4.566 4.340 -0.000 0.000 0.201 132 R C 0.153 176.577 176.300 0.206 0.000 1.024 132 R CA 0.490 56.614 56.100 0.040 0.000 1.053 132 R CB 0.215 30.510 30.300 -0.009 0.000 0.987 132 R HN 0.800 nan 8.270 nan 0.000 0.493 133 H N -1.284 117.811 119.070 0.041 0.000 3.094 133 H HA 0.399 4.955 4.556 -0.000 0.000 0.346 133 H C -1.773 173.614 175.328 0.099 0.000 1.238 133 H CA -0.708 55.403 56.048 0.105 0.000 1.209 133 H CB 1.472 31.267 29.762 0.055 0.000 1.911 133 H HN -0.265 nan 8.280 nan 0.000 0.540 134 V N 4.237 124.165 119.914 0.024 0.000 2.525 134 V HA 0.387 4.507 4.120 -0.000 0.000 0.299 134 V C -0.293 175.683 176.094 -0.196 0.000 1.034 134 V CA -0.668 61.627 62.300 -0.008 0.000 0.863 134 V CB 1.686 33.633 31.823 0.207 0.000 0.999 134 V HN 0.721 nan 8.190 nan 0.000 0.423 135 E N 3.034 123.160 120.200 -0.123 0.000 2.256 135 E HA 0.537 4.887 4.350 -0.000 0.000 0.267 135 E C -1.610 175.103 176.600 0.188 0.000 0.892 135 E CA -0.723 55.642 56.400 -0.057 0.000 0.775 135 E CB 2.937 32.538 29.700 -0.167 0.000 1.207 135 E HN 0.533 nan 8.360 nan 0.000 0.420 136 F N 2.964 122.905 119.950 -0.016 0.000 2.420 136 F HA 0.340 4.867 4.527 -0.000 0.000 0.342 136 F C -0.529 175.162 175.800 -0.181 0.000 1.113 136 F CA -0.837 57.033 58.000 -0.216 0.000 1.059 136 F CB 0.849 39.670 39.000 -0.298 0.000 1.128 136 F HN 0.281 nan 8.300 nan 0.000 0.475 137 N N 6.438 124.575 118.700 -0.938 0.000 2.426 137 N HA 0.069 4.809 4.740 -0.000 0.000 0.257 137 N C 0.638 175.596 175.510 -0.921 0.000 1.002 137 N CA -0.344 52.291 53.050 -0.691 0.000 0.942 137 N CB 1.506 39.741 38.487 -0.419 0.000 1.112 137 N HN 0.666 nan 8.380 nan 0.000 0.499 138 E N 1.644 121.532 120.200 -0.520 0.000 2.118 138 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 138 E C 1.006 177.453 176.600 -0.254 0.000 0.992 138 E CA 1.369 57.580 56.400 -0.316 0.000 0.804 138 E CB 0.079 29.718 29.700 -0.102 0.000 0.741 138 E HN 0.656 nan 8.360 nan 0.000 0.458 139 D N 0.221 120.488 120.400 -0.222 0.000 2.097 139 D HA -0.120 4.520 4.640 -0.000 0.000 0.195 139 D C 1.843 178.045 176.300 -0.162 0.000 0.989 139 D CA 1.838 55.746 54.000 -0.153 0.000 0.827 139 D CB -0.631 40.099 40.800 -0.118 0.000 0.966 139 D HN 0.180 nan 8.370 nan 0.000 0.456 140 S N -2.085 113.483 115.700 -0.220 0.000 2.517 140 S HA 0.107 4.577 4.470 -0.000 0.000 0.214 140 S C 0.705 175.174 174.600 -0.218 0.000 0.991 140 S CA 0.173 58.263 58.200 -0.184 0.000 0.906 140 S CB 0.066 63.164 63.200 -0.170 0.000 0.789 140 S HN 0.091 nan 8.310 nan 0.000 0.513 141 Q N 1.457 121.041 119.800 -0.360 0.000 2.481 141 Q HA -0.137 4.203 4.340 -0.000 0.000 0.283 141 Q C -0.108 175.717 176.000 -0.292 0.000 1.292 141 Q CA 1.073 56.678 55.803 -0.330 0.000 0.819 141 Q CB -2.301 26.390 28.738 -0.077 0.000 1.202 141 Q HN 0.944 nan 8.270 nan 0.000 0.446 142 T N -3.574 110.674 114.554 -0.511 0.000 2.865 142 T HA 0.818 5.168 4.350 -0.000 0.000 0.294 142 T C -0.384 174.111 174.700 -0.342 0.000 1.119 142 T CA -0.862 61.085 62.100 -0.255 0.000 1.007 142 T CB 1.104 69.907 68.868 -0.108 0.000 1.225 142 T HN 0.100 nan 8.240 nan 0.000 0.515 143 F N 0.664 120.713 119.950 0.165 0.000 2.443 143 F HA 0.563 5.090 4.527 -0.000 0.000 0.335 143 F C 0.799 176.694 175.800 0.159 0.000 1.104 143 F CA -0.639 57.490 58.000 0.216 0.000 1.013 143 F CB 2.106 41.286 39.000 0.300 0.000 1.136 143 F HN 0.536 nan 8.300 nan 0.000 0.470 144 T N 3.358 118.065 114.554 0.256 0.000 2.756 144 T HA 0.465 4.815 4.350 -0.000 0.000 0.290 144 T C -0.500 174.298 174.700 0.164 0.000 0.985 144 T CA -0.510 61.694 62.100 0.173 0.000 0.955 144 T CB 0.954 69.856 68.868 0.056 0.000 0.930 144 T HN 0.231 nan 8.240 nan 0.000 0.451 145 V N 4.575 124.618 119.914 0.213 0.000 2.347 145 V HA 0.359 4.479 4.120 -0.000 0.000 0.280 145 V C 0.477 176.525 176.094 -0.077 0.000 1.021 145 V CA -0.615 61.719 62.300 0.056 0.000 0.847 145 V CB 1.469 33.316 31.823 0.040 0.000 0.990 145 V HN 0.907 nan 8.190 nan 0.000 0.444 146 T N 5.395 119.875 114.554 -0.122 0.000 2.799 146 T HA 0.622 4.972 4.350 -0.000 0.000 0.286 146 T C -0.189 174.304 174.700 -0.344 0.000 0.973 146 T CA -0.312 61.679 62.100 -0.183 0.000 1.035 146 T CB 1.395 70.238 68.868 -0.041 0.000 0.932 146 T HN 0.697 nan 8.240 nan 0.000 0.469 147 V N 1.794 121.377 119.914 -0.551 0.000 3.040 147 V HA 0.717 4.837 4.120 -0.000 0.000 0.312 147 V C -0.981 174.813 176.094 -0.499 0.000 1.115 147 V CA -1.264 60.662 62.300 -0.623 0.000 0.998 147 V CB 2.111 33.358 31.823 -0.961 0.000 1.042 147 V HN 0.814 nan 8.190 nan 0.000 0.433 148 Q N 1.642 121.213 119.800 -0.381 0.000 2.348 148 Q HA 0.358 4.698 4.340 -0.000 0.000 0.265 148 Q C -1.232 174.544 176.000 -0.372 0.000 0.998 148 Q CA -0.477 55.111 55.803 -0.357 0.000 0.831 148 Q CB 1.550 30.056 28.738 -0.386 0.000 1.251 148 Q HN 0.952 nan 8.270 nan 0.000 0.456 149 D N 2.532 122.827 120.400 -0.174 0.000 2.339 149 D HA 0.042 4.682 4.640 -0.000 0.000 0.241 149 D C 0.231 176.481 176.300 -0.084 0.000 1.183 149 D CA 0.032 54.018 54.000 -0.024 0.000 0.859 149 D CB 0.725 41.642 40.800 0.194 0.000 1.067 149 D HN 0.688 nan 8.370 nan 0.000 0.484 150 H N 2.387 121.501 119.070 0.074 0.000 2.551 150 H HA 0.017 4.573 4.556 -0.000 0.000 0.266 150 H C 1.278 176.642 175.328 0.060 0.000 0.964 150 H CA 0.539 56.621 56.048 0.058 0.000 1.180 150 H CB 0.470 30.260 29.762 0.047 0.000 1.408 150 H HN 0.404 nan 8.280 nan 0.000 0.563 151 T N 0.084 114.736 114.554 0.164 0.000 2.770 151 T HA -0.107 4.243 4.350 -0.000 0.000 0.263 151 T C 2.119 176.873 174.700 0.090 0.000 1.039 151 T CA 2.004 64.174 62.100 0.116 0.000 1.142 151 T CB -0.177 68.752 68.868 0.101 0.000 0.868 151 T HN 0.543 nan 8.240 nan 0.000 0.435 152 T N -1.003 113.600 114.554 0.082 0.000 3.086 152 T HA 0.149 4.499 4.350 -0.000 0.000 0.250 152 T C 0.560 175.297 174.700 0.062 0.000 1.074 152 T CA 0.490 62.628 62.100 0.063 0.000 0.988 152 T CB -0.261 68.638 68.868 0.053 0.000 0.988 152 T HN 0.234 nan 8.240 nan 0.000 0.530 153 D N 1.128 121.571 120.400 0.071 0.000 2.686 153 D HA -0.135 4.505 4.640 -0.000 0.000 0.235 153 D C -0.818 175.506 176.300 0.039 0.000 1.160 153 D CA 0.878 54.915 54.000 0.062 0.000 0.645 153 D CB -1.497 39.351 40.800 0.079 0.000 1.039 153 D HN 0.539 nan 8.370 nan 0.000 0.423 154 T N 0.584 115.162 114.554 0.039 0.000 2.893 154 T HA 0.679 5.029 4.350 -0.000 0.000 0.291 154 T C 0.413 175.154 174.700 0.069 0.000 1.028 154 T CA -0.632 61.510 62.100 0.071 0.000 0.995 154 T CB 1.474 70.409 68.868 0.110 0.000 1.051 154 T HN 0.122 nan 8.240 nan 0.000 0.470 155 I N 3.586 124.193 120.570 0.061 0.000 2.406 155 I HA 0.551 4.721 4.170 -0.000 0.000 0.290 155 I C -0.977 175.195 176.117 0.092 0.000 0.999 155 I CA -0.949 60.351 61.300 0.000 0.000 1.124 155 I CB 1.048 39.028 38.000 -0.033 0.000 1.289 155 I HN 0.725 nan 8.210 nan 0.000 0.441 156 Y N 3.844 124.122 120.300 -0.036 0.000 2.625 156 Y HA 0.819 5.369 4.550 0.000 0.000 0.338 156 Y C -0.821 175.070 175.900 -0.015 0.000 1.123 156 Y CA -1.132 56.959 58.100 -0.014 0.000 1.046 156 Y CB 1.332 39.792 38.460 0.001 0.000 1.299 156 Y HN 0.487 nan 8.280 nan 0.000 0.464 157 S N 1.202 116.999 115.700 0.162 0.000 2.599 157 S HA 1.008 5.478 4.470 -0.000 0.000 0.287 157 S C -1.038 173.685 174.600 0.205 0.000 1.105 157 S CA -0.337 57.912 58.200 0.082 0.000 0.899 157 S CB 1.835 65.057 63.200 0.038 0.000 1.100 157 S HN 1.690 nan 8.310 nan 0.000 0.482 158 A N 0.498 123.436 122.820 0.197 0.000 2.572 158 A HA 0.913 5.233 4.320 -0.000 0.000 0.295 158 A C -0.519 177.084 177.584 0.032 0.000 1.072 158 A CA -0.598 51.514 52.037 0.126 0.000 0.691 158 A CB 1.191 20.322 19.000 0.219 0.000 1.291 158 A HN 1.772 nan 8.150 nan 0.000 0.404 159 A N 0.748 123.446 122.820 -0.204 0.000 2.301 159 A HA 0.845 5.165 4.320 -0.000 0.000 0.312 159 A C -0.981 176.339 177.584 -0.441 0.000 1.182 159 A CA -0.128 51.822 52.037 -0.145 0.000 0.826 159 A CB -0.044 18.896 19.000 -0.100 0.000 1.134 159 A HN 0.807 nan 8.150 nan 0.000 0.501 160 F N -0.018 120.024 119.950 0.154 0.000 2.613 160 F HA 0.372 4.899 4.527 -0.000 0.000 0.314 160 F C 0.659 176.604 175.800 0.242 0.000 1.075 160 F CA -0.653 57.449 58.000 0.169 0.000 0.945 160 F CB 2.249 41.344 39.000 0.158 0.000 1.310 160 F HN 0.634 nan 8.300 nan 0.000 0.467 161 D N 0.132 120.759 120.400 0.377 0.000 2.301 161 D HA 0.023 4.663 4.640 -0.000 0.000 0.206 161 D C -0.575 175.789 176.300 0.107 0.000 0.979 161 D CA 1.307 55.419 54.000 0.187 0.000 0.874 161 D CB 0.509 41.361 40.800 0.087 0.000 0.968 161 D HN 0.308 nan 8.370 nan 0.000 0.510 162 Y N -0.409 120.118 120.300 0.377 0.000 2.553 162 Y HA 0.432 4.982 4.550 0.000 0.000 0.347 162 Y C -0.375 175.459 175.900 -0.109 0.000 1.019 162 Y CA -1.085 57.167 58.100 0.253 0.000 1.032 162 Y CB 2.261 40.877 38.460 0.260 0.000 1.284 162 Y HN -0.419 nan 8.280 nan 0.000 0.466 163 V N 2.739 122.468 119.914 -0.308 0.000 2.588 163 V HA 0.543 4.663 4.120 -0.000 0.000 0.304 163 V C -1.021 174.698 176.094 -0.625 0.000 1.042 163 V CA -0.922 61.003 62.300 -0.625 0.000 0.877 163 V CB 1.909 33.114 31.823 -1.029 0.000 0.996 163 V HN 0.523 nan 8.190 nan 0.000 0.425 164 V N 3.439 123.055 119.914 -0.496 0.000 2.357 164 V HA 0.297 4.417 4.120 -0.000 0.000 0.284 164 V C 0.056 175.879 176.094 -0.451 0.000 1.018 164 V CA -0.525 61.526 62.300 -0.415 0.000 0.841 164 V CB 1.468 33.136 31.823 -0.258 0.000 0.991 164 V HN 1.031 nan 8.190 nan 0.000 0.437 165 C N 6.327 125.294 119.300 -0.556 0.000 2.373 165 C HA 0.503 4.963 4.460 -0.000 0.000 0.354 165 C C 0.861 175.830 174.990 -0.035 0.000 1.249 165 C CA -0.211 58.618 59.018 -0.315 0.000 1.784 165 C CB -1.218 26.279 27.740 -0.406 0.000 2.408 165 C HN 0.990 nan 8.230 nan 0.000 0.542 166 C N 4.982 124.291 119.300 0.015 0.000 2.814 166 C HA 0.227 4.687 4.460 -0.000 0.000 0.242 166 C C 1.652 176.704 174.990 0.104 0.000 1.704 166 C CA -0.187 58.867 59.018 0.060 0.000 1.608 166 C CB -1.757 25.971 27.740 -0.020 0.000 2.939 166 C HN 0.980 nan 8.230 nan 0.000 0.512 167 T N -1.993 112.708 114.554 0.245 0.000 3.122 167 T HA 0.461 4.811 4.350 -0.000 0.000 0.250 167 T C 1.030 175.900 174.700 0.282 0.000 1.067 167 T CA 0.733 62.984 62.100 0.252 0.000 0.966 167 T CB 0.183 69.292 68.868 0.402 0.000 1.002 167 T HN 1.174 nan 8.240 nan 0.000 0.542 168 G N 2.233 111.182 108.800 0.248 0.000 2.814 168 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.677 168 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.677 168 G C -0.172 174.744 174.900 0.026 0.000 1.429 168 G CA 0.009 45.191 45.100 0.136 0.000 0.868 168 G HN 1.195 nan 8.290 nan 0.000 0.553 169 H N -3.028 115.831 119.070 -0.351 0.000 2.985 169 H HA 0.566 5.122 4.556 -0.000 0.000 0.246 169 H C 0.036 174.961 175.328 -0.671 0.000 1.181 169 H CA -0.389 55.273 56.048 -0.643 0.000 0.972 169 H CB 0.092 29.187 29.762 -1.111 0.000 2.016 169 H HN 0.434 nan 8.280 nan 0.000 0.672 170 F N 0.696 120.314 119.950 -0.553 0.000 2.879 170 F HA 0.491 5.018 4.527 -0.000 0.000 0.354 170 F C 0.768 175.884 175.800 -1.140 0.000 1.291 170 F CA -0.456 56.966 58.000 -0.963 0.000 1.238 170 F CB 1.237 39.758 39.000 -0.798 0.000 1.005 170 F HN 0.235 nan 8.300 nan 0.000 0.508 171 S N -1.425 113.993 115.700 -0.470 0.000 2.691 171 S HA 0.081 4.551 4.470 -0.000 0.000 0.258 171 S C 0.698 175.121 174.600 -0.296 0.000 1.078 171 S CA 0.183 58.145 58.200 -0.396 0.000 1.000 171 S CB 0.608 63.528 63.200 -0.467 0.000 0.942 171 S HN 0.136 nan 8.310 nan 0.000 0.521 172 T N 4.917 119.436 114.554 -0.058 0.000 2.781 172 T HA 0.418 4.768 4.350 -0.000 0.000 0.305 172 T C -2.885 171.799 174.700 -0.027 0.000 1.001 172 T CA -1.437 60.605 62.100 -0.098 0.000 0.950 172 T CB 1.246 70.070 68.868 -0.072 0.000 0.955 172 T HN 0.031 nan 8.240 nan 0.000 0.471 173 P HA 0.087 nan 4.420 nan 0.000 0.268 173 P C -0.958 176.128 177.300 -0.356 0.000 1.205 173 P CA -0.509 62.181 63.100 -0.684 0.000 0.771 173 P CB 0.299 31.318 31.700 -1.135 0.000 0.858 174 Y N 3.634 123.715 120.300 -0.366 0.000 2.383 174 Y HA 0.391 4.941 4.550 -0.000 0.000 0.344 174 Y C -0.671 175.189 175.900 -0.065 0.000 0.986 174 Y CA -0.420 57.600 58.100 -0.133 0.000 1.175 174 Y CB 0.522 38.974 38.460 -0.012 0.000 1.152 174 Y HN 0.044 nan 8.280 nan 0.000 0.511 175 V N 9.238 128.828 119.914 -0.540 0.000 2.320 175 V HA 0.311 4.431 4.120 -0.000 0.000 0.268 175 V C -2.125 173.722 176.094 -0.411 0.000 1.021 175 V CA -1.463 60.655 62.300 -0.303 0.000 0.813 175 V CB 0.437 32.181 31.823 -0.132 0.000 1.054 175 V HN 0.729 nan 8.190 nan 0.000 0.444 176 P HA 0.348 nan 4.420 nan 0.000 0.274 176 P C -0.530 176.632 177.300 -0.231 0.000 1.237 176 P CA -0.281 62.561 63.100 -0.429 0.000 0.793 176 P CB 1.628 33.089 31.700 -0.397 0.000 0.977 177 E N 0.642 120.624 120.200 -0.362 0.000 2.204 177 E HA 0.435 4.785 4.350 -0.000 0.000 0.276 177 E C -1.249 174.888 176.600 -0.772 0.000 0.974 177 E CA -0.550 55.640 56.400 -0.350 0.000 0.815 177 E CB 0.543 30.108 29.700 -0.224 0.000 1.119 177 E HN 0.253 nan 8.360 nan 0.000 0.393 178 F N 1.411 120.737 119.950 -1.040 0.000 2.538 178 F HA 0.242 4.769 4.527 0.000 0.000 0.325 178 F C 0.554 175.898 175.800 -0.760 0.000 1.066 178 F CA -0.921 56.539 58.000 -0.900 0.000 0.946 178 F CB 1.511 39.936 39.000 -0.959 0.000 1.199 178 F HN 0.413 nan 8.300 nan 0.000 0.473 179 E N 0.828 120.889 120.200 -0.232 0.000 2.465 179 E HA 0.273 4.623 4.350 -0.000 0.000 0.260 179 E C 0.887 177.439 176.600 -0.079 0.000 0.980 179 E CA 1.135 57.450 56.400 -0.143 0.000 0.927 179 E CB 0.377 30.020 29.700 -0.095 0.000 0.934 179 E HN 0.909 nan 8.360 nan 0.000 0.459 180 G N 4.435 113.237 108.800 0.003 0.000 2.175 180 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.244 180 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.244 180 G C 0.509 175.577 174.900 0.280 0.000 0.982 180 G CA 0.143 45.312 45.100 0.115 0.000 0.641 180 G HN 0.572 nan 8.290 nan 0.000 0.527 181 F N 2.093 122.078 119.950 0.058 0.000 2.202 181 F HA -0.027 4.500 4.527 0.000 0.000 0.301 181 F C 2.617 178.485 175.800 0.112 0.000 1.082 181 F CA 1.584 59.628 58.000 0.072 0.000 1.313 181 F CB -0.193 38.838 39.000 0.051 0.000 1.024 181 F HN 0.564 nan 8.300 nan 0.000 0.495 182 E N 0.345 120.706 120.200 0.267 0.000 2.482 182 E HA -0.145 4.205 4.350 -0.000 0.000 0.196 182 E C 1.305 177.991 176.600 0.142 0.000 1.047 182 E CA 0.785 57.285 56.400 0.166 0.000 0.869 182 E CB -0.335 29.433 29.700 0.113 0.000 0.836 182 E HN 0.368 nan 8.360 nan 0.000 0.520 183 K N -0.422 120.086 120.400 0.179 0.000 2.399 183 K HA 0.150 4.470 4.320 -0.000 0.000 0.196 183 K C 0.303 177.008 176.600 0.175 0.000 1.117 183 K CA -0.474 55.900 56.287 0.145 0.000 0.965 183 K CB 0.291 32.867 32.500 0.127 0.000 0.983 183 K HN -0.029 nan 8.250 nan 0.000 0.531 184 F N 1.384 121.378 119.950 0.073 0.000 2.629 184 F HA 0.004 4.531 4.527 -0.000 0.000 0.369 184 F C 1.311 177.120 175.800 0.016 0.000 1.125 184 F CA 0.377 58.404 58.000 0.046 0.000 1.330 184 F CB 0.979 40.002 39.000 0.037 0.000 1.071 184 F HN 0.066 nan 8.300 nan 0.000 0.595 185 G N 3.696 112.045 108.800 -0.751 0.000 2.744 185 G HA2 0.265 4.225 3.960 -0.000 0.000 0.211 185 G HA3 0.265 4.225 3.960 -0.000 0.000 0.211 185 G C 0.616 175.169 174.900 -0.579 0.000 1.146 185 G CA 0.378 45.165 45.100 -0.522 0.000 0.787 185 G HN 1.003 nan 8.290 nan 0.000 0.534 186 G N -0.563 107.573 108.800 -1.106 0.000 2.535 186 G HA2 0.476 4.436 3.960 -0.000 0.000 0.303 186 G HA3 0.476 4.436 3.960 -0.000 0.000 0.303 186 G C -0.375 174.547 174.900 0.038 0.000 1.237 186 G CA -0.911 43.949 45.100 -0.400 0.000 0.986 186 G HN 0.241 nan 8.290 nan 0.000 0.494 187 R N -0.645 119.940 120.500 0.142 0.000 2.491 187 R HA 0.282 4.622 4.340 -0.000 0.000 0.283 187 R C -0.504 175.896 176.300 0.166 0.000 1.072 187 R CA 0.034 56.228 56.100 0.157 0.000 1.048 187 R CB 0.159 30.565 30.300 0.177 0.000 0.983 187 R HN 0.341 nan 8.270 nan 0.000 0.450 188 I N 6.750 127.353 120.570 0.054 0.000 2.433 188 I HA 0.351 4.521 4.170 -0.000 0.000 0.292 188 I C -0.575 175.526 176.117 -0.027 0.000 1.001 188 I CA -0.868 60.372 61.300 -0.100 0.000 1.119 188 I CB 1.582 39.380 38.000 -0.336 0.000 1.289 188 I HN 0.512 nan 8.210 nan 0.000 0.438 189 L N 2.929 124.142 121.223 -0.016 0.000 2.465 189 L HA 0.620 4.960 4.340 -0.000 0.000 0.257 189 L C -0.867 176.046 176.870 0.071 0.000 0.988 189 L CA -0.856 54.026 54.840 0.069 0.000 0.827 189 L CB 2.100 44.244 42.059 0.142 0.000 1.397 189 L HN 0.500 nan 8.230 nan 0.000 0.410 190 H N 1.194 120.291 119.070 0.045 0.000 2.482 190 H HA 0.435 4.991 4.556 -0.000 0.000 0.344 190 H C 0.840 176.224 175.328 0.093 0.000 1.151 190 H CA 0.388 56.459 56.048 0.039 0.000 1.300 190 H CB 2.398 32.181 29.762 0.034 0.000 1.494 190 H HN 0.977 nan 8.280 nan 0.000 0.542 191 A N 3.205 125.783 122.820 -0.402 0.000 1.958 191 A HA -0.315 4.005 4.320 -0.000 0.000 0.221 191 A C 2.068 179.851 177.584 0.333 0.000 1.178 191 A CA 2.251 54.238 52.037 -0.083 0.000 0.642 191 A CB -1.147 17.732 19.000 -0.202 0.000 0.816 191 A HN 0.951 nan 8.150 nan 0.000 0.453 192 H N 0.233 119.614 119.070 0.518 0.000 2.460 192 H HA -0.116 4.440 4.556 -0.000 0.000 0.297 192 H C 0.637 176.145 175.328 0.300 0.000 1.103 192 H CA 1.898 58.230 56.048 0.472 0.000 1.292 192 H CB -0.012 30.029 29.762 0.465 0.000 1.376 192 H HN 0.489 nan 8.280 nan 0.000 0.531 193 D N -0.739 119.797 120.400 0.227 0.000 2.349 193 D HA -0.038 4.602 4.640 -0.000 0.000 0.214 193 D C -0.209 176.198 176.300 0.178 0.000 1.063 193 D CA -0.163 53.900 54.000 0.104 0.000 0.847 193 D CB -0.338 40.547 40.800 0.141 0.000 0.933 193 D HN 0.253 nan 8.370 nan 0.000 0.513 194 F N 2.485 122.493 119.950 0.097 0.000 2.506 194 F HA 0.090 4.617 4.527 -0.000 0.000 0.371 194 F C 1.215 177.104 175.800 0.149 0.000 1.078 194 F CA 0.099 58.163 58.000 0.107 0.000 1.195 194 F CB 0.655 39.654 39.000 -0.001 0.000 1.099 194 F HN -0.325 nan 8.300 nan 0.000 0.548 195 R N 2.381 122.637 120.500 -0.408 0.000 2.207 195 R HA 0.135 4.475 4.340 -0.000 0.000 0.180 195 R C -0.543 175.491 176.300 -0.444 0.000 1.445 195 R CA 0.121 56.075 56.100 -0.243 0.000 1.217 195 R CB -0.489 29.777 30.300 -0.058 0.000 1.135 195 R HN 0.514 nan 8.270 nan 0.000 0.481 196 D N 0.802 120.932 120.400 -0.450 0.000 2.349 196 D HA 0.322 4.962 4.640 -0.000 0.000 0.232 196 D C 0.507 176.617 176.300 -0.317 0.000 1.071 196 D CA -0.124 53.655 54.000 -0.368 0.000 0.832 196 D CB 1.992 42.667 40.800 -0.207 0.000 1.086 196 D HN 0.212 nan 8.370 nan 0.000 0.504 197 A N 4.385 127.135 122.820 -0.116 0.000 2.084 197 A HA -0.152 4.168 4.320 -0.000 0.000 0.221 197 A C 2.228 179.932 177.584 0.201 0.000 1.161 197 A CA 0.917 53.095 52.037 0.235 0.000 0.653 197 A CB -0.392 18.845 19.000 0.394 0.000 0.802 197 A HN 0.750 nan 8.150 nan 0.000 0.457 198 L N -0.336 120.940 121.223 0.089 0.000 2.261 198 L HA -0.228 4.112 4.340 -0.000 0.000 0.216 198 L C 2.560 179.395 176.870 -0.057 0.000 1.114 198 L CA 1.666 56.541 54.840 0.058 0.000 0.777 198 L CB -0.476 41.620 42.059 0.062 0.000 0.910 198 L HN 0.753 nan 8.230 nan 0.000 0.440 199 E N 0.292 120.350 120.200 -0.237 0.000 2.338 199 E HA -0.209 4.141 4.350 -0.000 0.000 0.197 199 E C 1.090 177.350 176.600 -0.567 0.000 1.007 199 E CA 1.070 57.187 56.400 -0.472 0.000 0.849 199 E CB -0.025 29.266 29.700 -0.682 0.000 0.774 199 E HN 0.483 nan 8.360 nan 0.000 0.506 200 F N 1.259 121.238 119.950 0.048 0.000 2.647 200 F HA 0.316 4.843 4.527 -0.000 0.000 0.300 200 F C 0.535 176.363 175.800 0.047 0.000 1.106 200 F CA -0.586 57.446 58.000 0.054 0.000 1.313 200 F CB 0.241 39.293 39.000 0.086 0.000 1.007 200 F HN -0.190 nan 8.300 nan 0.000 0.536 201 K N 1.603 122.083 120.400 0.133 0.000 2.451 201 K HA -0.046 4.274 4.320 -0.000 0.000 0.280 201 K C 0.219 176.863 176.600 0.074 0.000 1.020 201 K CA 0.567 56.912 56.287 0.096 0.000 1.008 201 K CB 0.147 32.681 32.500 0.057 0.000 0.917 201 K HN 0.240 nan 8.250 nan 0.000 0.478 202 D N 1.640 122.079 120.400 0.065 0.000 2.945 202 D HA -0.173 4.467 4.640 -0.000 0.000 0.225 202 D C -0.830 175.504 176.300 0.057 0.000 1.158 202 D CA 1.227 55.255 54.000 0.048 0.000 0.805 202 D CB -0.654 40.163 40.800 0.029 0.000 1.098 202 D HN 0.552 nan 8.370 nan 0.000 0.426 203 K N -0.625 119.825 120.400 0.084 0.000 2.350 203 K HA 0.556 4.875 4.320 -0.000 0.000 0.241 203 K C -0.262 176.374 176.600 0.060 0.000 0.994 203 K CA -0.560 55.782 56.287 0.090 0.000 0.839 203 K CB 1.645 34.240 32.500 0.159 0.000 1.244 203 K HN -0.203 nan 8.250 nan 0.000 0.443 204 T N 1.163 115.742 114.554 0.040 0.000 2.749 204 T HA 0.367 4.717 4.350 -0.000 0.000 0.287 204 T C -0.705 173.972 174.700 -0.037 0.000 0.970 204 T CA -0.657 61.438 62.100 -0.007 0.000 0.980 204 T CB 0.843 69.713 68.868 0.003 0.000 0.924 204 T HN 0.116 nan 8.240 nan 0.000 0.456 205 V N 4.516 124.350 119.914 -0.133 0.000 2.448 205 V HA 0.468 4.588 4.120 -0.000 0.000 0.295 205 V C -0.426 175.514 176.094 -0.257 0.000 1.025 205 V CA -0.972 61.190 62.300 -0.230 0.000 0.859 205 V CB 1.747 33.342 31.823 -0.381 0.000 0.988 205 V HN 0.707 nan 8.190 nan 0.000 0.431 206 L N 6.715 127.807 121.223 -0.218 0.000 2.275 206 L HA 0.612 4.952 4.340 -0.000 0.000 0.288 206 L C -0.757 175.960 176.870 -0.255 0.000 1.046 206 L CA 0.183 54.905 54.840 -0.196 0.000 0.805 206 L CB 1.028 43.009 42.059 -0.129 0.000 1.193 206 L HN 0.562 nan 8.230 nan 0.000 0.426 207 L N 6.444 127.514 121.223 -0.255 0.000 2.295 207 L HA 0.454 4.794 4.340 -0.000 0.000 0.281 207 L C -0.609 176.171 176.870 -0.150 0.000 1.018 207 L CA -0.786 53.905 54.840 -0.248 0.000 0.841 207 L CB 1.549 43.426 42.059 -0.302 0.000 1.218 207 L HN 0.306 nan 8.230 nan 0.000 0.424 208 V N 3.218 123.049 119.914 -0.139 0.000 2.427 208 V HA 0.811 4.931 4.120 -0.000 0.000 0.268 208 V C 0.775 176.858 176.094 -0.018 0.000 1.046 208 V CA 0.102 62.353 62.300 -0.081 0.000 0.970 208 V CB 0.318 32.074 31.823 -0.111 0.000 1.001 208 V HN 0.990 nan 8.190 nan 0.000 0.476 209 G N 3.873 112.695 108.800 0.037 0.000 2.351 209 G HA2 0.309 4.269 3.960 -0.000 0.000 0.353 209 G HA3 0.309 4.269 3.960 -0.000 0.000 0.353 209 G C -0.320 174.639 174.900 0.099 0.000 1.358 209 G CA -0.116 45.030 45.100 0.077 0.000 0.995 209 G HN 1.295 nan 8.290 nan 0.000 0.611 210 S N -1.478 114.287 115.700 0.108 0.000 3.093 210 S HA 0.692 5.162 4.470 -0.000 0.000 0.251 210 S C 0.277 174.913 174.600 0.059 0.000 0.905 210 S CA 0.933 59.199 58.200 0.110 0.000 1.124 210 S CB 0.518 63.797 63.200 0.132 0.000 1.124 210 S HN 1.482 nan 8.310 nan 0.000 0.574 211 S N -0.494 115.231 115.700 0.042 0.000 2.841 211 S HA 0.627 5.097 4.470 -0.000 0.000 0.274 211 S C 0.476 175.068 174.600 -0.014 0.000 1.044 211 S CA -0.469 57.694 58.200 -0.060 0.000 0.952 211 S CB 0.053 63.241 63.200 -0.021 0.000 1.331 211 S HN 0.274 nan 8.310 nan 0.000 0.610 212 Y N 1.309 121.665 120.300 0.095 0.000 2.224 212 Y HA -0.054 4.496 4.550 -0.000 0.000 0.289 212 Y C 2.924 178.902 175.900 0.129 0.000 1.146 212 Y CA 1.535 59.701 58.100 0.109 0.000 1.182 212 Y CB -0.668 37.834 38.460 0.070 0.000 0.983 212 Y HN 0.335 nan 8.280 nan 0.000 0.524 213 S N -0.235 115.613 115.700 0.247 0.000 2.368 213 S HA -0.171 4.299 4.470 -0.000 0.000 0.224 213 S C 2.383 177.023 174.600 0.067 0.000 1.029 213 S CA 0.864 59.162 58.200 0.164 0.000 0.988 213 S CB -0.679 62.591 63.200 0.117 0.000 0.838 213 S HN 0.515 nan 8.310 nan 0.000 0.462 214 A N 1.891 124.747 122.820 0.059 0.000 1.851 214 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 214 A C 1.974 179.639 177.584 0.134 0.000 1.195 214 A CA 1.834 53.891 52.037 0.034 0.000 0.622 214 A CB -0.859 18.178 19.000 0.062 0.000 0.831 214 A HN 0.554 nan 8.150 nan 0.000 0.444 215 E N -0.847 119.496 120.200 0.238 0.000 2.065 215 E HA -0.277 4.073 4.350 -0.000 0.000 0.201 215 E C 1.832 178.658 176.600 0.377 0.000 1.016 215 E CA 1.692 58.316 56.400 0.374 0.000 0.818 215 E CB -0.240 29.650 29.700 0.316 0.000 0.749 215 E HN 0.711 nan 8.360 nan 0.000 0.453 216 D N -0.165 120.417 120.400 0.304 0.000 2.162 216 D HA -0.018 4.622 4.640 -0.000 0.000 0.203 216 D C 1.847 178.273 176.300 0.210 0.000 0.967 216 D CA 0.540 54.743 54.000 0.338 0.000 0.840 216 D CB 0.126 41.185 40.800 0.432 0.000 0.972 216 D HN 0.062 nan 8.370 nan 0.000 0.482 217 I N 0.046 120.585 120.570 -0.051 0.000 2.315 217 I HA -0.092 4.078 4.170 -0.000 0.000 0.248 217 I C 2.412 178.323 176.117 -0.343 0.000 1.117 217 I CA 1.070 62.081 61.300 -0.481 0.000 1.404 217 I CB -0.460 37.010 38.000 -0.884 0.000 1.071 217 I HN 0.101 nan 8.210 nan 0.000 0.419 218 G N 0.249 108.899 108.800 -0.250 0.000 2.459 218 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 218 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 218 G C 1.746 176.628 174.900 -0.031 0.000 1.183 218 G CA 1.025 45.835 45.100 -0.483 0.000 0.776 218 G HN 0.351 nan 8.290 nan 0.000 0.552 219 S N 0.227 116.191 115.700 0.441 0.000 2.374 219 S HA -0.188 4.282 4.470 -0.000 0.000 0.227 219 S C 2.388 177.380 174.600 0.655 0.000 1.037 219 S CA 1.759 60.359 58.200 0.666 0.000 1.024 219 S CB -0.257 63.276 63.200 0.554 0.000 0.861 219 S HN 0.364 nan 8.310 nan 0.000 0.456 220 Q N 0.445 120.535 119.800 0.482 0.000 2.016 220 Q HA -0.013 4.327 4.340 -0.000 0.000 0.200 220 Q C 2.467 178.731 176.000 0.440 0.000 0.978 220 Q CA 1.405 57.514 55.803 0.510 0.000 0.833 220 Q CB -0.908 28.109 28.738 0.465 0.000 0.895 220 Q HN 0.575 nan 8.270 nan 0.000 0.427 221 C N -0.288 119.176 119.300 0.273 0.000 2.413 221 C HA -0.178 4.282 4.460 -0.000 0.000 0.276 221 C C 2.441 177.558 174.990 0.211 0.000 1.248 221 C CA 0.921 60.073 59.018 0.223 0.000 1.742 221 C CB -1.245 26.500 27.740 0.009 0.000 2.017 221 C HN 0.620 nan 8.230 nan 0.000 0.481 222 Y N 2.368 122.726 120.300 0.097 0.000 2.097 222 Y HA -0.251 4.299 4.550 -0.000 0.000 0.282 222 Y C 2.556 178.527 175.900 0.119 0.000 1.152 222 Y CA 2.352 60.532 58.100 0.133 0.000 1.136 222 Y CB -0.643 37.980 38.460 0.271 0.000 0.975 222 Y HN 0.293 nan 8.280 nan 0.000 0.498 223 K N -1.120 119.281 120.400 0.002 0.000 2.147 223 K HA -0.217 4.103 4.320 -0.000 0.000 0.205 223 K C 0.937 177.238 176.600 -0.499 0.000 1.049 223 K CA 1.799 57.872 56.287 -0.357 0.000 0.936 223 K CB -0.456 31.829 32.500 -0.359 0.000 0.722 223 K HN 0.466 nan 8.250 nan 0.000 0.446 224 Y N -0.374 119.824 120.300 -0.170 0.000 2.524 224 Y HA 0.260 4.810 4.550 -0.000 0.000 0.266 224 Y C 0.782 176.628 175.900 -0.090 0.000 1.180 224 Y CA 0.251 58.256 58.100 -0.159 0.000 1.244 224 Y CB 1.223 39.603 38.460 -0.134 0.000 1.125 224 Y HN 0.300 nan 8.280 nan 0.000 0.524 225 G N 0.133 108.917 108.800 -0.025 0.000 2.215 225 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.198 225 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.198 225 G C 0.165 175.089 174.900 0.041 0.000 1.047 225 G CA -0.277 44.805 45.100 -0.029 0.000 0.747 225 G HN 0.572 nan 8.290 nan 0.000 0.495 226 A N -0.200 122.666 122.820 0.077 0.000 2.425 226 A HA 0.673 4.993 4.320 -0.000 0.000 0.242 226 A C 1.445 179.066 177.584 0.063 0.000 1.077 226 A CA 1.124 53.212 52.037 0.086 0.000 0.781 226 A CB 0.501 19.546 19.000 0.074 0.000 1.020 226 A HN 0.595 nan 8.150 nan 0.000 0.494 227 K N 0.228 120.659 120.400 0.052 0.000 2.007 227 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 227 K C 0.537 177.164 176.600 0.044 0.000 1.047 227 K CA 1.621 57.935 56.287 0.045 0.000 0.937 227 K CB -0.049 32.472 32.500 0.036 0.000 0.718 227 K HN 0.648 nan 8.250 nan 0.000 0.438 228 K N -0.021 120.384 120.400 0.008 0.000 2.546 228 K HA 0.372 4.692 4.320 -0.000 0.000 0.264 228 K C -1.843 174.679 176.600 -0.130 0.000 0.937 228 K CA -0.654 55.619 56.287 -0.023 0.000 0.833 228 K CB 1.473 33.965 32.500 -0.014 0.000 1.378 228 K HN 0.003 nan 8.250 nan 0.000 0.432 229 L N 4.684 125.775 121.223 -0.220 0.000 2.386 229 L HA 0.607 4.947 4.340 -0.000 0.000 0.271 229 L C -0.885 175.715 176.870 -0.450 0.000 0.993 229 L CA -0.911 53.621 54.840 -0.513 0.000 0.819 229 L CB 1.987 43.403 42.059 -1.071 0.000 1.294 229 L HN 0.524 nan 8.230 nan 0.000 0.414 230 I N 1.436 121.759 120.570 -0.411 0.000 2.468 230 I HA 0.326 4.496 4.170 -0.000 0.000 0.285 230 I C -0.475 175.502 176.117 -0.232 0.000 1.039 230 I CA -0.253 60.896 61.300 -0.251 0.000 1.074 230 I CB 2.023 39.919 38.000 -0.175 0.000 1.228 230 I HN 0.486 nan 8.210 nan 0.000 0.436 231 S N 4.756 120.394 115.700 -0.103 0.000 2.508 231 S HA 0.547 5.017 4.470 -0.000 0.000 0.284 231 S C -0.273 174.323 174.600 -0.007 0.000 1.192 231 S CA -0.702 57.483 58.200 -0.025 0.000 1.070 231 S CB 1.246 64.505 63.200 0.097 0.000 1.004 231 S HN 0.780 nan 8.310 nan 0.000 0.493 232 C N 2.435 121.741 119.300 0.009 0.000 2.498 232 C HA 0.891 5.351 4.460 -0.000 0.000 0.316 232 C C -0.777 174.247 174.990 0.057 0.000 1.209 232 C CA -1.351 57.661 59.018 -0.009 0.000 1.518 232 C CB -0.829 26.938 27.740 0.046 0.000 2.147 232 C HN 0.896 nan 8.230 nan 0.000 0.483 233 Y N 0.795 121.125 120.300 0.050 0.000 2.446 233 Y HA 0.690 5.240 4.550 -0.000 0.000 0.338 233 Y C 1.163 177.110 175.900 0.080 0.000 1.055 233 Y CA -1.262 56.874 58.100 0.059 0.000 1.101 233 Y CB 0.749 39.236 38.460 0.044 0.000 1.221 233 Y HN 0.796 nan 8.280 nan 0.000 0.460 234 R N 0.389 121.031 120.500 0.236 0.000 2.051 234 R HA -0.065 4.275 4.340 -0.000 0.000 0.225 234 R C 1.601 178.034 176.300 0.221 0.000 1.155 234 R CA 2.299 58.505 56.100 0.177 0.000 0.945 234 R CB -0.385 30.015 30.300 0.167 0.000 0.840 234 R HN 1.042 nan 8.270 nan 0.000 0.432 235 T N -2.598 112.106 114.554 0.249 0.000 3.044 235 T HA 0.393 4.743 4.350 -0.000 0.000 0.237 235 T C 0.509 175.343 174.700 0.223 0.000 1.001 235 T CA 0.243 62.461 62.100 0.196 0.000 1.160 235 T CB 0.288 69.222 68.868 0.109 0.000 0.889 235 T HN 0.222 nan 8.240 nan 0.000 0.442 236 A N 1.879 124.769 122.820 0.118 0.000 2.475 236 A HA 0.792 5.112 4.320 -0.000 0.000 0.301 236 A C -3.123 174.118 177.584 -0.572 0.000 1.059 236 A CA -2.051 49.878 52.037 -0.180 0.000 0.710 236 A CB 1.118 20.043 19.000 -0.125 0.000 1.288 236 A HN 0.246 nan 8.150 nan 0.000 0.408 237 P HA 0.222 nan 4.420 nan 0.000 0.272 237 P C 0.950 178.029 177.300 -0.369 0.000 1.223 237 P CA -0.255 62.300 63.100 -0.908 0.000 0.784 237 P CB 0.447 31.727 31.700 -0.699 0.000 0.923 238 M N 1.647 121.154 119.600 -0.156 0.000 2.080 238 M HA -0.126 4.354 4.480 -0.000 0.000 0.260 238 M C 1.472 177.545 176.300 -0.378 0.000 1.068 238 M CA 2.837 58.090 55.300 -0.078 0.000 1.109 238 M CB -0.842 31.935 32.600 0.295 0.000 1.342 238 M HN 0.758 nan 8.290 nan 0.000 0.405 239 G N -2.413 106.187 108.800 -0.333 0.000 2.259 239 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 239 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 239 G C -0.118 174.429 174.900 -0.588 0.000 1.001 239 G CA -0.009 44.798 45.100 -0.488 0.000 0.627 239 G HN 0.412 nan 8.290 nan 0.000 0.501 240 Y N 1.541 121.513 120.300 -0.547 0.000 2.281 240 Y HA 0.536 5.086 4.550 0.000 0.000 0.337 240 Y C 1.175 176.447 175.900 -1.047 0.000 1.304 240 Y CA -0.344 57.226 58.100 -0.883 0.000 1.465 240 Y CB 0.520 38.214 38.460 -1.276 0.000 1.350 240 Y HN -0.095 nan 8.280 nan 0.000 0.575 241 K N 2.224 122.239 120.400 -0.643 0.000 2.250 241 K HA 0.106 4.426 4.320 -0.000 0.000 0.280 241 K C -1.373 174.873 176.600 -0.591 0.000 1.098 241 K CA -0.112 55.880 56.287 -0.490 0.000 0.916 241 K CB 0.009 32.348 32.500 -0.268 0.000 1.209 241 K HN 0.599 nan 8.250 nan 0.000 0.461 242 W N 4.066 125.177 121.300 -0.314 0.000 2.237 242 W HA 0.191 4.851 4.660 -0.000 0.000 0.335 242 W C -1.273 175.089 176.519 -0.261 0.000 1.230 242 W CA -1.686 55.377 57.345 -0.470 0.000 1.253 242 W CB -0.114 28.866 29.460 -0.800 0.000 1.129 242 W HN 0.410 nan 8.180 nan 0.000 0.590 243 P HA -0.137 nan 4.420 nan 0.000 0.270 243 P C 0.852 178.210 177.300 0.097 0.000 1.227 243 P CA 0.146 63.236 63.100 -0.016 0.000 0.788 243 P CB 0.753 32.296 31.700 -0.261 0.000 0.926 244 E N 2.422 122.684 120.200 0.102 0.000 2.169 244 E HA -0.280 4.070 4.350 -0.000 0.000 0.202 244 E C 0.582 177.263 176.600 0.136 0.000 1.016 244 E CA 1.989 58.455 56.400 0.110 0.000 0.817 244 E CB -0.495 29.265 29.700 0.100 0.000 0.736 244 E HN 0.568 nan 8.360 nan 0.000 0.462 245 N N -0.743 118.064 118.700 0.178 0.000 2.320 245 N HA -0.023 4.717 4.740 -0.000 0.000 0.237 245 N C -0.825 174.806 175.510 0.202 0.000 1.129 245 N CA -0.278 52.873 53.050 0.167 0.000 0.854 245 N CB -0.414 38.173 38.487 0.166 0.000 1.083 245 N HN 0.127 nan 8.380 nan 0.000 0.504 246 W N 2.209 123.500 121.300 -0.014 0.000 2.756 246 W HA 0.440 5.100 4.660 -0.000 0.000 0.333 246 W C -1.670 174.804 176.519 -0.075 0.000 1.025 246 W CA -1.083 56.210 57.345 -0.088 0.000 1.246 246 W CB 1.067 30.446 29.460 -0.136 0.000 1.358 246 W HN -0.053 nan 8.180 nan 0.000 0.444 247 D N 3.552 124.137 120.400 0.308 0.000 2.269 247 D HA 0.279 4.919 4.640 -0.000 0.000 0.244 247 D C -0.863 175.516 176.300 0.132 0.000 0.992 247 D CA -0.583 53.510 54.000 0.154 0.000 0.894 247 D CB 2.383 43.195 40.800 0.020 0.000 1.248 247 D HN 0.267 nan 8.370 nan 0.000 0.468 248 E N 0.915 121.173 120.200 0.098 0.000 2.133 248 E HA 0.359 4.709 4.350 -0.000 0.000 0.274 248 E C -0.443 176.209 176.600 0.087 0.000 0.930 248 E CA -0.598 55.873 56.400 0.118 0.000 0.770 248 E CB 1.780 31.605 29.700 0.208 0.000 1.104 248 E HN 0.323 nan 8.360 nan 0.000 0.403 249 R N 2.355 122.829 120.500 -0.044 0.000 2.837 249 R HA 0.581 4.921 4.340 -0.000 0.000 0.271 249 R C -2.781 173.285 176.300 -0.390 0.000 0.993 249 R CA -2.322 53.667 56.100 -0.186 0.000 0.931 249 R CB 0.556 30.571 30.300 -0.475 0.000 1.206 249 R HN 0.173 nan 8.270 nan 0.000 0.474 250 P HA -0.031 nan 4.420 nan 0.000 0.272 250 P C -0.675 176.428 177.300 -0.327 0.000 1.254 250 P CA -0.473 62.163 63.100 -0.774 0.000 0.795 250 P CB 0.402 31.902 31.700 -0.333 0.000 1.022 251 N N 0.078 118.625 118.700 -0.255 0.000 2.395 251 N HA -0.011 4.729 4.740 -0.000 0.000 0.246 251 N C -0.454 175.104 175.510 0.079 0.000 1.246 251 N CA -0.014 53.010 53.050 -0.043 0.000 0.879 251 N CB -0.269 38.236 38.487 0.030 0.000 1.098 251 N HN 0.263 nan 8.380 nan 0.000 0.444 252 L N 3.585 124.801 121.223 -0.013 0.000 2.525 252 L HA 0.017 4.357 4.340 -0.000 0.000 0.278 252 L C 1.158 177.962 176.870 -0.109 0.000 1.218 252 L CA 0.340 55.002 54.840 -0.296 0.000 0.878 252 L CB 0.556 42.210 42.059 -0.674 0.000 1.127 252 L HN 0.515 nan 8.230 nan 0.000 0.492 253 V N 2.337 122.178 119.914 -0.121 0.000 3.013 253 V HA 0.429 4.549 4.120 -0.000 0.000 0.238 253 V C 0.626 176.721 176.094 0.002 0.000 1.161 253 V CA 0.607 62.916 62.300 0.015 0.000 1.170 253 V CB -0.445 31.380 31.823 0.003 0.000 0.917 253 V HN 0.979 nan 8.190 nan 0.000 0.478 254 R N -1.028 119.431 120.500 -0.069 0.000 2.781 254 R HA 0.836 5.176 4.340 -0.000 0.000 0.268 254 R C -2.159 174.143 176.300 0.005 0.000 1.047 254 R CA -0.582 55.489 56.100 -0.049 0.000 0.925 254 R CB 2.199 32.450 30.300 -0.081 0.000 1.246 254 R HN -0.011 nan 8.270 nan 0.000 0.456 255 V N 0.125 120.076 119.914 0.062 0.000 3.049 255 V HA 0.389 4.509 4.120 -0.000 0.000 0.309 255 V C -1.137 175.093 176.094 0.227 0.000 1.148 255 V CA -0.607 61.776 62.300 0.137 0.000 0.990 255 V CB 2.241 34.103 31.823 0.064 0.000 1.039 255 V HN 0.861 nan 8.190 nan 0.000 0.430 256 D N 0.907 121.502 120.400 0.326 0.000 2.616 256 D HA 0.325 4.965 4.640 -0.000 0.000 0.260 256 D C 1.008 177.489 176.300 0.302 0.000 1.158 256 D CA -0.149 54.034 54.000 0.305 0.000 1.085 256 D CB 2.592 43.617 40.800 0.375 0.000 1.222 256 D HN 0.497 nan 8.370 nan 0.000 0.626 257 T N -0.240 114.426 114.554 0.188 0.000 2.833 257 T HA -0.150 4.200 4.350 -0.000 0.000 0.269 257 T C 1.026 175.753 174.700 0.045 0.000 1.054 257 T CA 1.595 63.756 62.100 0.102 0.000 1.135 257 T CB 0.001 68.895 68.868 0.044 0.000 0.869 257 T HN 0.523 nan 8.240 nan 0.000 0.466 258 E N -1.082 119.193 120.200 0.125 0.000 2.712 258 E HA 0.178 4.528 4.350 -0.000 0.000 0.221 258 E C -0.312 176.407 176.600 0.199 0.000 0.943 258 E CA -0.376 56.078 56.400 0.089 0.000 1.259 258 E CB 0.495 30.193 29.700 -0.004 0.000 1.167 258 E HN 0.231 nan 8.360 nan 0.000 0.569 259 N N 1.219 120.039 118.700 0.200 0.000 2.328 259 N HA 0.595 5.335 4.740 -0.000 0.000 0.299 259 N C -1.218 174.247 175.510 -0.075 0.000 1.179 259 N CA -0.499 52.558 53.050 0.011 0.000 0.793 259 N CB 2.138 40.527 38.487 -0.165 0.000 1.366 259 N HN 0.142 nan 8.380 nan 0.000 0.493 260 A N 0.969 123.613 122.820 -0.293 0.000 2.350 260 A HA 0.707 5.027 4.320 -0.000 0.000 0.324 260 A C -1.654 175.461 177.584 -0.781 0.000 1.118 260 A CA -0.492 51.277 52.037 -0.446 0.000 0.783 260 A CB 0.597 19.320 19.000 -0.461 0.000 1.236 260 A HN 0.591 nan 8.150 nan 0.000 0.457 261 Y N 0.520 120.459 120.300 -0.601 0.000 2.393 261 Y HA 0.677 5.227 4.550 0.000 0.000 0.341 261 Y C -0.462 175.030 175.900 -0.681 0.000 0.988 261 Y CA -0.593 57.241 58.100 -0.443 0.000 1.078 261 Y CB 1.604 39.955 38.460 -0.182 0.000 1.203 261 Y HN 0.611 nan 8.280 nan 0.000 0.453 262 F N -0.590 119.395 119.950 0.058 0.000 2.613 262 F HA 0.638 5.165 4.527 0.000 0.000 0.342 262 F C 1.098 176.900 175.800 0.003 0.000 1.066 262 F CA -1.182 56.810 58.000 -0.013 0.000 1.002 262 F CB 1.237 40.194 39.000 -0.071 0.000 1.319 262 F HN 0.525 nan 8.300 nan 0.000 0.495 263 A N -0.254 122.666 122.820 0.166 0.000 2.168 263 A HA -0.079 4.241 4.320 -0.000 0.000 0.215 263 A C 1.636 179.265 177.584 0.076 0.000 1.152 263 A CA 1.228 53.316 52.037 0.083 0.000 0.716 263 A CB -0.761 18.262 19.000 0.038 0.000 0.794 263 A HN 0.794 nan 8.150 nan 0.000 0.465 264 D N -0.438 120.018 120.400 0.093 0.000 2.172 264 D HA -0.066 4.574 4.640 -0.000 0.000 0.196 264 D C 1.711 178.061 176.300 0.083 0.000 0.999 264 D CA 2.149 56.190 54.000 0.069 0.000 0.856 264 D CB -0.219 40.612 40.800 0.052 0.000 0.934 264 D HN 0.642 nan 8.370 nan 0.000 0.453 265 G N -0.959 107.915 108.800 0.123 0.000 2.176 265 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.232 265 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.232 265 G C 0.447 175.436 174.900 0.149 0.000 0.986 265 G CA 0.755 45.928 45.100 0.121 0.000 0.643 265 G HN 0.638 nan 8.290 nan 0.000 0.522 266 S N -0.605 115.195 115.700 0.167 0.000 2.645 266 S HA 0.822 5.292 4.470 -0.000 0.000 0.266 266 S C 0.101 174.822 174.600 0.203 0.000 1.258 266 S CA 0.468 58.757 58.200 0.147 0.000 0.990 266 S CB 2.198 65.439 63.200 0.068 0.000 0.967 266 S HN 0.870 nan 8.310 nan 0.000 0.556 267 S N 0.363 116.117 115.700 0.088 0.000 2.569 267 S HA 0.675 5.145 4.470 -0.000 0.000 0.280 267 S C -1.517 173.075 174.600 -0.013 0.000 1.111 267 S CA -0.723 57.435 58.200 -0.070 0.000 0.887 267 S CB 1.488 64.593 63.200 -0.158 0.000 1.095 267 S HN 0.748 nan 8.310 nan 0.000 0.476 268 E N 1.419 121.587 120.200 -0.053 0.000 2.354 268 E HA 0.190 4.540 4.350 -0.000 0.000 0.283 268 E C -1.364 175.219 176.600 -0.029 0.000 0.938 268 E CA -0.634 55.765 56.400 -0.001 0.000 0.777 268 E CB 2.127 31.874 29.700 0.078 0.000 1.222 268 E HN 0.481 nan 8.360 nan 0.000 0.423 269 K N 1.375 121.770 120.400 -0.008 0.000 2.412 269 K HA 0.333 4.653 4.320 -0.000 0.000 0.281 269 K C -0.759 175.869 176.600 0.047 0.000 1.027 269 K CA -0.082 56.216 56.287 0.019 0.000 0.989 269 K CB 0.631 33.142 32.500 0.017 0.000 0.935 269 K HN 0.157 nan 8.250 nan 0.000 0.475 270 V N 4.140 124.116 119.914 0.103 0.000 2.709 270 V HA 0.115 4.235 4.120 -0.000 0.000 0.308 270 V C -0.240 175.983 176.094 0.215 0.000 1.062 270 V CA -0.672 61.709 62.300 0.136 0.000 0.901 270 V CB 1.936 33.827 31.823 0.113 0.000 1.003 270 V HN 0.924 nan 8.190 nan 0.000 0.425 271 D N 2.479 122.972 120.400 0.156 0.000 2.277 271 D HA 0.350 4.990 4.640 -0.000 0.000 0.209 271 D C 0.447 176.882 176.300 0.225 0.000 0.970 271 D CA 1.052 55.136 54.000 0.140 0.000 0.874 271 D CB 1.261 42.125 40.800 0.107 0.000 0.982 271 D HN 0.645 nan 8.370 nan 0.000 0.504 272 A N 0.233 123.186 122.820 0.222 0.000 2.594 272 A HA 0.653 4.973 4.320 -0.000 0.000 0.295 272 A C -1.494 176.082 177.584 -0.014 0.000 1.071 272 A CA -0.579 51.572 52.037 0.190 0.000 0.685 272 A CB 1.342 20.466 19.000 0.207 0.000 1.285 272 A HN 0.005 nan 8.150 nan 0.000 0.405 273 I N 1.668 122.180 120.570 -0.097 0.000 2.436 273 I HA 0.432 4.602 4.170 -0.000 0.000 0.289 273 I C -0.984 174.997 176.117 -0.226 0.000 1.010 273 I CA -0.277 60.875 61.300 -0.248 0.000 1.098 273 I CB 1.818 39.564 38.000 -0.424 0.000 1.266 273 I HN 0.482 nan 8.210 nan 0.000 0.434 274 I N 6.948 127.363 120.570 -0.258 0.000 2.355 274 I HA 0.319 4.489 4.170 -0.000 0.000 0.288 274 I C -0.425 175.558 176.117 -0.224 0.000 0.999 274 I CA -0.534 60.620 61.300 -0.242 0.000 1.163 274 I CB 1.341 39.131 38.000 -0.350 0.000 1.316 274 I HN 0.330 nan 8.210 nan 0.000 0.454 275 L N 6.244 127.360 121.223 -0.179 0.000 2.325 275 L HA 0.212 4.552 4.340 -0.000 0.000 0.284 275 L C -0.176 176.479 176.870 -0.358 0.000 1.089 275 L CA -0.235 54.515 54.840 -0.150 0.000 0.836 275 L CB 0.435 42.504 42.059 0.017 0.000 1.184 275 L HN 0.731 nan 8.230 nan 0.000 0.444 276 C N 1.346 120.503 119.300 -0.238 0.000 2.438 276 C HA 0.157 4.617 4.460 -0.000 0.000 0.366 276 C C 1.710 176.651 174.990 -0.082 0.000 1.390 276 C CA -0.407 58.467 59.018 -0.240 0.000 1.725 276 C CB -1.451 26.203 27.740 -0.144 0.000 2.664 276 C HN 0.860 nan 8.230 nan 0.000 0.578 277 T N -2.216 112.314 114.554 -0.040 0.000 3.105 277 T HA 0.488 4.838 4.350 -0.000 0.000 0.253 277 T C 1.050 175.919 174.700 0.281 0.000 1.047 277 T CA 0.622 62.836 62.100 0.190 0.000 0.944 277 T CB 0.270 69.301 68.868 0.272 0.000 1.016 277 T HN 1.042 nan 8.240 nan 0.000 0.544 278 G N 0.880 109.777 108.800 0.162 0.000 2.615 278 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.218 278 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.218 278 G C -1.075 173.757 174.900 -0.113 0.000 1.339 278 G CA -0.673 44.517 45.100 0.149 0.000 0.884 278 G HN 0.460 nan 8.290 nan 0.000 0.559 279 Y N -0.689 119.813 120.300 0.335 0.000 2.638 279 Y HA 0.726 5.276 4.550 0.000 0.000 0.339 279 Y C 0.847 176.844 175.900 0.162 0.000 1.084 279 Y CA -0.501 57.729 58.100 0.217 0.000 1.068 279 Y CB 1.792 40.394 38.460 0.238 0.000 1.294 279 Y HN 0.830 nan 8.280 nan 0.000 0.480 280 I N -1.762 118.950 120.570 0.236 0.000 2.693 280 I HA 0.591 4.761 4.170 -0.000 0.000 0.303 280 I C -1.160 174.995 176.117 0.063 0.000 1.025 280 I CA -1.069 60.325 61.300 0.157 0.000 1.086 280 I CB 1.901 39.966 38.000 0.108 0.000 1.268 280 I HN 0.522 nan 8.210 nan 0.000 0.440 281 H N 3.102 122.161 119.070 -0.019 0.000 2.944 281 H HA 0.352 4.908 4.556 -0.000 0.000 0.278 281 H C -1.096 174.072 175.328 -0.267 0.000 1.083 281 H CA 0.545 56.485 56.048 -0.180 0.000 1.479 281 H CB -0.100 29.619 29.762 -0.070 0.000 1.486 281 H HN 0.547 nan 8.280 nan 0.000 0.493 282 H N 3.567 122.268 119.070 -0.615 0.000 2.924 282 H HA 0.277 4.833 4.556 -0.000 0.000 0.333 282 H C -1.628 173.273 175.328 -0.711 0.000 0.979 282 H CA -1.108 54.672 56.048 -0.448 0.000 1.326 282 H CB 0.131 29.763 29.762 -0.217 0.000 1.600 282 H HN 0.436 nan 8.280 nan 0.000 0.520 283 F N 7.206 126.855 119.950 -0.503 0.000 2.564 283 F HA 0.294 4.821 4.527 -0.000 0.000 0.361 283 F C -1.758 173.498 175.800 -0.908 0.000 1.161 283 F CA -2.056 55.470 58.000 -0.791 0.000 1.198 283 F CB 1.572 40.154 39.000 -0.695 0.000 1.424 283 F HN 0.488 nan 8.300 nan 0.000 0.517 284 P HA -0.136 nan 4.420 nan 0.000 0.230 284 P C 0.923 178.131 177.300 -0.153 0.000 1.158 284 P CA 0.991 63.871 63.100 -0.367 0.000 0.769 284 P CB -0.278 31.313 31.700 -0.182 0.000 0.807 285 F N -2.514 117.450 119.950 0.024 0.000 2.693 285 F HA 0.442 4.969 4.527 0.000 0.000 0.303 285 F C 0.173 176.088 175.800 0.192 0.000 1.097 285 F CA -0.824 57.232 58.000 0.093 0.000 1.330 285 F CB -0.505 38.538 39.000 0.071 0.000 1.067 285 F HN -0.317 nan 8.300 nan 0.000 0.565 286 L N 1.607 122.754 121.223 -0.126 0.000 2.386 286 L HA 0.454 4.794 4.340 -0.000 0.000 0.271 286 L C -0.597 176.263 176.870 -0.016 0.000 0.993 286 L CA -1.108 53.691 54.840 -0.068 0.000 0.819 286 L CB 1.384 43.249 42.059 -0.323 0.000 1.294 286 L HN -0.030 nan 8.230 nan 0.000 0.414 287 N N 0.856 119.596 118.700 0.068 0.000 2.413 287 N HA 0.168 4.908 4.740 -0.000 0.000 0.266 287 N C 0.435 175.947 175.510 0.003 0.000 1.238 287 N CA -0.533 52.552 53.050 0.059 0.000 0.972 287 N CB 0.618 39.184 38.487 0.131 0.000 1.210 287 N HN 0.453 nan 8.380 nan 0.000 0.547 288 D N -0.016 120.405 120.400 0.035 0.000 2.265 288 D HA -0.153 4.487 4.640 -0.000 0.000 0.208 288 D C 1.025 177.388 176.300 0.105 0.000 0.977 288 D CA 0.913 54.947 54.000 0.057 0.000 0.871 288 D CB -0.169 40.668 40.800 0.061 0.000 0.925 288 D HN 0.598 nan 8.370 nan 0.000 0.485 289 D N 0.097 120.553 120.400 0.093 0.000 2.218 289 D HA -0.157 4.483 4.640 -0.000 0.000 0.204 289 D C 1.786 178.224 176.300 0.229 0.000 0.976 289 D CA 0.667 54.756 54.000 0.148 0.000 0.853 289 D CB -0.405 40.462 40.800 0.112 0.000 0.939 289 D HN 0.299 nan 8.370 nan 0.000 0.481 290 L N -1.262 119.909 121.223 -0.087 0.000 2.878 290 L HA 0.230 4.570 4.340 -0.000 0.000 0.253 290 L C 1.099 177.257 176.870 -1.187 0.000 1.135 290 L CA -0.454 53.936 54.840 -0.751 0.000 0.943 290 L CB 0.649 42.142 42.059 -0.944 0.000 1.307 290 L HN -0.155 nan 8.230 nan 0.000 0.545 291 R N 1.863 122.044 120.500 -0.531 0.000 2.196 291 R HA 0.270 4.610 4.340 -0.000 0.000 0.340 291 R C -0.593 175.511 176.300 -0.326 0.000 1.043 291 R CA -0.671 55.164 56.100 -0.441 0.000 0.883 291 R CB 0.922 31.129 30.300 -0.154 0.000 1.078 291 R HN -0.060 nan 8.270 nan 0.000 0.462 292 L N 5.678 126.566 121.223 -0.557 0.000 2.462 292 L HA 0.137 4.477 4.340 -0.000 0.000 0.272 292 L C -1.124 175.757 176.870 0.019 0.000 1.166 292 L CA 0.516 55.184 54.840 -0.286 0.000 0.880 292 L CB 1.123 42.713 42.059 -0.782 0.000 1.142 292 L HN 0.368 nan 8.230 nan 0.000 0.473 293 V N 5.328 125.269 119.914 0.046 0.000 2.444 293 V HA 0.726 4.846 4.120 -0.000 0.000 0.294 293 V C 0.009 176.060 176.094 -0.072 0.000 1.022 293 V CA -0.290 62.026 62.300 0.027 0.000 0.850 293 V CB 1.505 33.360 31.823 0.052 0.000 0.992 293 V HN 0.923 nan 8.190 nan 0.000 0.426 294 T N 3.870 118.329 114.554 -0.160 0.000 2.893 294 T HA 0.298 4.648 4.350 -0.000 0.000 0.337 294 T C -1.382 173.183 174.700 -0.224 0.000 1.587 294 T CA -0.762 61.194 62.100 -0.240 0.000 1.066 294 T CB 1.510 70.144 68.868 -0.389 0.000 1.414 294 T HN 0.838 nan 8.240 nan 0.000 0.488 295 N N 2.409 121.035 118.700 -0.123 0.000 2.463 295 N HA 0.229 4.969 4.740 -0.000 0.000 0.270 295 N C -0.352 175.153 175.510 -0.008 0.000 1.205 295 N CA -0.484 52.546 53.050 -0.033 0.000 0.974 295 N CB 0.486 38.965 38.487 -0.013 0.000 1.197 295 N HN 0.589 nan 8.380 nan 0.000 0.504 296 N N 0.135 118.923 118.700 0.147 0.000 2.427 296 N HA 0.044 4.784 4.740 -0.000 0.000 0.269 296 N C -0.596 175.026 175.510 0.186 0.000 1.235 296 N CA -0.066 53.133 53.050 0.249 0.000 0.934 296 N CB 0.023 38.752 38.487 0.403 0.000 1.121 296 N HN 0.703 nan 8.380 nan 0.000 0.480 297 R N 2.002 122.589 120.500 0.144 0.000 2.733 297 R HA 0.282 4.622 4.340 -0.000 0.000 0.272 297 R C -0.162 176.246 176.300 0.179 0.000 1.029 297 R CA -0.871 55.319 56.100 0.150 0.000 0.888 297 R CB 0.168 30.523 30.300 0.093 0.000 1.251 297 R HN 0.262 nan 8.270 nan 0.000 0.464 298 L N -0.332 121.029 121.223 0.230 0.000 2.217 298 L HA 0.132 4.472 4.340 -0.000 0.000 0.211 298 L C 0.453 177.551 176.870 0.381 0.000 1.107 298 L CA 0.996 56.031 54.840 0.324 0.000 0.783 298 L CB 0.045 42.290 42.059 0.311 0.000 0.919 298 L HN 0.462 nan 8.230 nan 0.000 0.442 299 W N 1.706 123.048 121.300 0.070 0.000 2.237 299 W HA 0.298 4.958 4.660 -0.000 0.000 0.289 299 W C -2.773 173.748 176.519 0.004 0.000 0.988 299 W CA -1.906 55.466 57.345 0.045 0.000 1.671 299 W CB 1.034 30.587 29.460 0.155 0.000 1.746 299 W HN -0.177 nan 8.180 nan 0.000 0.380 300 P HA -0.007 nan 4.420 nan 0.000 0.269 300 P C -0.296 176.744 177.300 -0.434 0.000 1.215 300 P CA 0.018 62.915 63.100 -0.338 0.000 0.780 300 P CB 1.023 32.505 31.700 -0.363 0.000 0.898 301 L N 2.790 123.896 121.223 -0.196 0.000 2.399 301 L HA 0.322 4.662 4.340 -0.000 0.000 0.265 301 L C 0.694 177.486 176.870 -0.129 0.000 1.089 301 L CA 0.295 55.072 54.840 -0.104 0.000 0.802 301 L CB -0.398 41.656 42.059 -0.007 0.000 1.180 301 L HN 0.511 nan 8.230 nan 0.000 0.454 302 N N 0.901 119.538 118.700 -0.105 0.000 3.003 302 N HA -0.163 4.577 4.740 -0.000 0.000 0.237 302 N C -1.288 174.164 175.510 -0.098 0.000 0.969 302 N CA 0.570 53.506 53.050 -0.191 0.000 0.941 302 N CB -1.187 37.069 38.487 -0.385 0.000 1.098 302 N HN 0.336 nan 8.380 nan 0.000 0.563 303 L N 1.215 122.406 121.223 -0.053 0.000 2.388 303 L HA 0.391 4.731 4.340 -0.000 0.000 0.267 303 L C -0.304 176.603 176.870 0.061 0.000 0.995 303 L CA -0.896 53.956 54.840 0.021 0.000 0.864 303 L CB 0.628 42.613 42.059 -0.124 0.000 1.216 303 L HN 0.084 nan 8.230 nan 0.000 0.430 304 Y N 5.249 125.596 120.300 0.079 0.000 2.526 304 Y HA 0.012 4.562 4.550 -0.000 0.000 0.330 304 Y C 1.031 177.027 175.900 0.159 0.000 1.156 304 Y CA -0.240 57.948 58.100 0.146 0.000 1.419 304 Y CB 0.467 39.021 38.460 0.156 0.000 1.250 304 Y HN 0.500 nan 8.280 nan 0.000 0.540 305 K N 4.080 124.186 120.400 -0.490 0.000 2.960 305 K HA -0.251 4.069 4.320 -0.000 0.000 0.259 305 K C 0.977 177.552 176.600 -0.042 0.000 1.025 305 K CA 1.073 57.133 56.287 -0.379 0.000 0.756 305 K CB -2.030 29.983 32.500 -0.811 0.000 1.221 305 K HN 1.390 nan 8.250 nan 0.000 0.483 306 G N -0.951 107.720 108.800 -0.215 0.000 2.168 306 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.263 306 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.263 306 G C 0.587 175.469 174.900 -0.029 0.000 0.977 306 G CA 1.394 46.226 45.100 -0.447 0.000 0.659 306 G HN 0.994 nan 8.290 nan 0.000 0.533 307 V N -3.750 116.260 119.914 0.159 0.000 3.294 307 V HA 0.546 4.666 4.120 -0.000 0.000 0.255 307 V C 0.732 177.096 176.094 0.451 0.000 1.528 307 V CA 0.825 63.330 62.300 0.342 0.000 1.086 307 V CB 0.703 32.774 31.823 0.413 0.000 0.906 307 V HN 0.528 nan 8.190 nan 0.000 0.433 308 V N 2.731 122.897 119.914 0.421 0.000 2.432 308 V HA 0.286 4.406 4.120 -0.000 0.000 0.275 308 V C -0.153 176.120 176.094 0.299 0.000 1.043 308 V CA -0.514 61.970 62.300 0.307 0.000 0.925 308 V CB 1.136 33.190 31.823 0.384 0.000 0.985 308 V HN 0.633 nan 8.190 nan 0.000 0.466 309 W N 5.094 126.420 121.300 0.043 0.000 2.368 309 W HA 0.176 4.836 4.660 -0.000 0.000 0.316 309 W C 0.732 177.260 176.519 0.016 0.000 1.375 309 W CA -0.395 57.002 57.345 0.087 0.000 1.261 309 W CB 0.804 30.353 29.460 0.148 0.000 1.298 309 W HN 0.813 nan 8.180 nan 0.000 0.539 310 E N 2.432 122.414 120.200 -0.363 0.000 2.152 310 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 310 E C 1.156 177.525 176.600 -0.386 0.000 0.983 310 E CA 1.005 57.222 56.400 -0.305 0.000 0.818 310 E CB 0.236 29.785 29.700 -0.251 0.000 0.758 310 E HN 0.482 nan 8.360 nan 0.000 0.467 311 D N 0.548 120.524 120.400 -0.706 0.000 2.317 311 D HA -0.045 4.595 4.640 -0.000 0.000 0.211 311 D C 0.431 176.617 176.300 -0.190 0.000 0.966 311 D CA 0.746 54.492 54.000 -0.422 0.000 0.876 311 D CB 0.120 40.672 40.800 -0.413 0.000 0.927 311 D HN -0.011 nan 8.370 nan 0.000 0.519 312 N N -0.164 118.487 118.700 -0.082 0.000 2.701 312 N HA 0.083 4.823 4.740 -0.000 0.000 0.258 312 N C -2.627 172.932 175.510 0.082 0.000 1.262 312 N CA -1.206 51.852 53.050 0.013 0.000 0.780 312 N CB 1.695 40.184 38.487 0.004 0.000 1.380 312 N HN -0.245 nan 8.380 nan 0.000 0.548 313 P HA 0.113 nan 4.420 nan 0.000 0.253 313 P C 0.226 177.470 177.300 -0.094 0.000 1.281 313 P CA 0.514 63.584 63.100 -0.049 0.000 0.792 313 P CB 0.140 31.835 31.700 -0.008 0.000 1.193 314 K N -1.374 119.056 120.400 0.051 0.000 2.374 314 K HA 0.157 4.477 4.320 -0.000 0.000 0.196 314 K C 0.080 176.803 176.600 0.205 0.000 1.023 314 K CA -0.110 56.347 56.287 0.283 0.000 1.103 314 K CB 0.092 32.758 32.500 0.277 0.000 0.848 314 K HN 0.130 nan 8.250 nan 0.000 0.528 315 F N 0.921 120.738 119.950 -0.221 0.000 2.436 315 F HA 0.408 4.935 4.527 0.000 0.000 0.340 315 F C -0.747 174.747 175.800 -0.511 0.000 1.113 315 F CA -1.057 56.744 58.000 -0.332 0.000 1.022 315 F CB 0.769 39.603 39.000 -0.276 0.000 1.128 315 F HN -0.240 nan 8.300 nan 0.000 0.466 316 F N 4.267 123.986 119.950 -0.385 0.000 2.561 316 F HA 0.525 5.052 4.527 0.000 0.000 0.321 316 F C -1.307 174.288 175.800 -0.341 0.000 1.065 316 F CA -1.066 56.850 58.000 -0.141 0.000 0.934 316 F CB 1.550 40.487 39.000 -0.105 0.000 1.215 316 F HN 0.255 nan 8.300 nan 0.000 0.471 317 Y N 2.567 123.004 120.300 0.228 0.000 2.376 317 Y HA 0.567 5.117 4.550 -0.000 0.000 0.340 317 Y C -0.538 175.463 175.900 0.168 0.000 0.965 317 Y CA -1.023 57.163 58.100 0.142 0.000 1.078 317 Y CB 1.566 40.099 38.460 0.122 0.000 1.193 317 Y HN 0.193 nan 8.280 nan 0.000 0.452 318 I N 2.317 123.063 120.570 0.292 0.000 2.404 318 I HA 0.365 4.535 4.170 -0.000 0.000 0.293 318 I C 0.931 177.211 176.117 0.272 0.000 0.992 318 I CA -0.661 60.791 61.300 0.253 0.000 1.149 318 I CB 1.037 39.125 38.000 0.147 0.000 1.315 318 I HN 0.909 nan 8.210 nan 0.000 0.446 319 G N 5.776 114.805 108.800 0.381 0.000 2.160 319 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.251 319 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.251 319 G C 0.709 175.868 174.900 0.432 0.000 1.008 319 G CA -0.031 45.352 45.100 0.471 0.000 0.724 319 G HN 0.467 nan 8.290 nan 0.000 0.514 320 M N -0.725 119.057 119.600 0.305 0.000 2.556 320 M HA 0.177 4.657 4.480 -0.000 0.000 0.245 320 M C 1.362 177.616 176.300 -0.077 0.000 1.128 320 M CA 0.722 56.101 55.300 0.132 0.000 1.069 320 M CB -0.367 32.292 32.600 0.099 0.000 1.469 320 M HN 0.399 nan 8.290 nan 0.000 0.494 321 Q N 0.953 120.824 119.800 0.119 0.000 2.443 321 Q HA 0.091 4.431 4.340 -0.000 0.000 0.232 321 Q C -0.016 176.177 176.000 0.323 0.000 1.026 321 Q CA 0.173 56.061 55.803 0.142 0.000 0.924 321 Q CB 0.324 29.178 28.738 0.195 0.000 1.256 321 Q HN 0.049 nan 8.270 nan 0.000 0.519 322 D N 0.339 120.940 120.400 0.336 0.000 2.368 322 D HA 0.021 4.661 4.640 -0.000 0.000 0.240 322 D C -0.942 175.613 176.300 0.425 0.000 1.169 322 D CA 0.111 54.386 54.000 0.458 0.000 0.906 322 D CB 0.656 41.684 40.800 0.380 0.000 1.187 322 D HN 0.292 nan 8.370 nan 0.000 0.435 323 Q N 2.090 122.104 119.800 0.357 0.000 2.339 323 Q HA 0.287 4.627 4.340 -0.000 0.000 0.268 323 Q C -0.274 175.742 176.000 0.027 0.000 1.027 323 Q CA -0.580 55.394 55.803 0.286 0.000 0.759 323 Q CB 1.579 30.536 28.738 0.364 0.000 1.244 323 Q HN 0.614 nan 8.270 nan 0.000 0.464 324 W N 0.736 122.142 121.300 0.178 0.000 2.726 324 W HA 0.139 4.799 4.660 -0.000 0.000 0.285 324 W C 0.083 176.556 176.519 -0.076 0.000 1.110 324 W CA -0.017 57.275 57.345 -0.088 0.000 1.579 324 W CB 0.188 29.507 29.460 -0.235 0.000 1.118 324 W HN 0.515 nan 8.180 nan 0.000 0.556 325 Y N 1.558 122.026 120.300 0.280 0.000 2.330 325 Y HA 0.165 4.715 4.550 -0.000 0.000 0.341 325 Y C 1.514 177.424 175.900 0.018 0.000 1.278 325 Y CA 0.652 58.888 58.100 0.226 0.000 1.453 325 Y CB 0.811 39.400 38.460 0.216 0.000 1.342 325 Y HN -0.067 nan 8.280 nan 0.000 0.590 326 S N -0.400 115.284 115.700 -0.027 0.000 4.406 326 S HA 0.099 4.569 4.470 -0.000 0.000 0.160 326 S C 1.240 175.337 174.600 -0.838 0.000 0.981 326 S CA -0.196 57.745 58.200 -0.433 0.000 1.170 326 S CB -0.312 62.808 63.200 -0.133 0.000 1.909 326 S HN 0.333 nan 8.310 nan 0.000 0.836 327 F N 3.431 123.195 119.950 -0.311 0.000 2.025 327 F HA -0.042 4.485 4.527 -0.000 0.000 0.297 327 F C 2.683 178.477 175.800 -0.010 0.000 1.132 327 F CA 1.191 59.183 58.000 -0.013 0.000 1.191 327 F CB -1.810 37.164 39.000 -0.044 0.000 0.963 327 F HN 0.418 nan 8.300 nan 0.000 0.481 328 N N 0.316 119.122 118.700 0.177 0.000 2.217 328 N HA -0.332 4.408 4.740 -0.000 0.000 0.195 328 N C 1.977 177.487 175.510 0.001 0.000 0.950 328 N CA 2.580 55.694 53.050 0.107 0.000 0.910 328 N CB -0.527 38.061 38.487 0.169 0.000 1.073 328 N HN 0.339 nan 8.380 nan 0.000 0.663 329 M N -0.298 119.254 119.600 -0.080 0.000 2.099 329 M HA -0.153 4.327 4.480 -0.000 0.000 0.262 329 M C 1.748 178.040 176.300 -0.014 0.000 1.067 329 M CA 1.498 56.733 55.300 -0.110 0.000 1.124 329 M CB -0.153 32.398 32.600 -0.081 0.000 1.353 329 M HN 0.039 nan 8.290 nan 0.000 0.410 330 F N 1.156 121.225 119.950 0.199 0.000 2.120 330 F HA -0.259 4.268 4.527 -0.000 0.000 0.300 330 F C 2.002 177.866 175.800 0.107 0.000 1.095 330 F CA 1.279 59.390 58.000 0.185 0.000 1.249 330 F CB -1.774 37.375 39.000 0.248 0.000 0.995 330 F HN 0.231 nan 8.300 nan 0.000 0.480 331 D N 0.263 120.786 120.400 0.206 0.000 2.116 331 D HA -0.181 4.459 4.640 -0.000 0.000 0.193 331 D C 2.357 178.498 176.300 -0.265 0.000 0.998 331 D CA 1.733 55.713 54.000 -0.034 0.000 0.836 331 D CB -0.654 39.939 40.800 -0.344 0.000 0.951 331 D HN 0.250 nan 8.370 nan 0.000 0.449 332 A N 0.358 122.942 122.820 -0.393 0.000 1.929 332 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 332 A C 2.089 179.625 177.584 -0.080 0.000 1.176 332 A CA 1.240 53.049 52.037 -0.380 0.000 0.628 332 A CB -0.492 18.285 19.000 -0.370 0.000 0.816 332 A HN 0.221 nan 8.150 nan 0.000 0.444 333 Q N -0.569 119.238 119.800 0.011 0.000 2.084 333 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 333 Q C 2.395 178.494 176.000 0.166 0.000 0.978 333 Q CA 1.514 57.398 55.803 0.135 0.000 0.844 333 Q CB -0.344 28.527 28.738 0.222 0.000 0.898 333 Q HN 0.682 nan 8.270 nan 0.000 0.426 334 A N 0.247 123.162 122.820 0.158 0.000 1.930 334 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 334 A C 1.723 179.275 177.584 -0.054 0.000 1.176 334 A CA 0.439 52.502 52.037 0.045 0.000 0.632 334 A CB -0.870 18.175 19.000 0.075 0.000 0.819 334 A HN 0.504 nan 8.150 nan 0.000 0.445 335 W N -1.161 120.031 121.300 -0.179 0.000 2.338 335 W HA -0.251 4.409 4.660 -0.000 0.000 0.304 335 W C 2.193 178.627 176.519 -0.143 0.000 1.212 335 W CA 1.826 59.069 57.345 -0.170 0.000 1.264 335 W CB -0.504 28.907 29.460 -0.083 0.000 1.142 335 W HN 0.602 nan 8.180 nan 0.000 0.512 336 Y N 0.982 121.305 120.300 0.038 0.000 2.133 336 Y HA -0.144 4.406 4.550 -0.000 0.000 0.287 336 Y C 2.488 178.333 175.900 -0.093 0.000 1.134 336 Y CA 2.422 60.513 58.100 -0.015 0.000 1.133 336 Y CB -0.993 37.464 38.460 -0.005 0.000 0.987 336 Y HN -0.130 nan 8.280 nan 0.000 0.502 337 A N 1.351 124.035 122.820 -0.227 0.000 1.903 337 A HA -0.331 3.989 4.320 -0.000 0.000 0.219 337 A C 2.332 179.492 177.584 -0.705 0.000 1.191 337 A CA 2.655 54.368 52.037 -0.539 0.000 0.638 337 A CB -1.002 17.699 19.000 -0.498 0.000 0.823 337 A HN 0.681 nan 8.150 nan 0.000 0.451 338 R N -0.664 119.442 120.500 -0.657 0.000 2.075 338 R HA -0.135 4.205 4.340 -0.000 0.000 0.232 338 R C 1.230 177.196 176.300 -0.556 0.000 1.126 338 R CA 1.956 57.554 56.100 -0.835 0.000 0.963 338 R CB -0.569 28.935 30.300 -1.327 0.000 0.858 338 R HN 0.319 nan 8.270 nan 0.000 0.435 339 D N 0.263 120.400 120.400 -0.437 0.000 2.224 339 D HA -0.111 4.529 4.640 -0.000 0.000 0.205 339 D C 1.881 178.018 176.300 -0.272 0.000 0.965 339 D CA 1.193 55.020 54.000 -0.288 0.000 0.852 339 D CB 0.115 40.817 40.800 -0.163 0.000 0.947 339 D HN 0.221 nan 8.370 nan 0.000 0.494 340 V N 0.071 119.752 119.914 -0.388 0.000 2.379 340 V HA -0.155 3.965 4.120 -0.000 0.000 0.245 340 V C 2.074 178.051 176.094 -0.196 0.000 1.044 340 V CA 1.066 63.226 62.300 -0.234 0.000 1.036 340 V CB -0.401 31.326 31.823 -0.161 0.000 0.664 340 V HN 0.080 nan 8.190 nan 0.000 0.453 341 I N 0.017 120.359 120.570 -0.381 0.000 2.208 341 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 341 I C 2.550 178.469 176.117 -0.329 0.000 1.097 341 I CA 2.302 63.257 61.300 -0.575 0.000 1.363 341 I CB -0.233 37.380 38.000 -0.645 0.000 1.051 341 I HN 0.298 nan 8.210 nan 0.000 0.413 342 M N -0.114 119.365 119.600 -0.202 0.000 2.618 342 M HA 0.126 4.606 4.480 -0.000 0.000 0.240 342 M C 1.425 177.695 176.300 -0.051 0.000 1.123 342 M CA 0.738 55.981 55.300 -0.095 0.000 1.060 342 M CB 0.119 32.666 32.600 -0.089 0.000 1.535 342 M HN 0.470 nan 8.290 nan 0.000 0.507 343 G N 0.959 109.731 108.800 -0.046 0.000 2.162 343 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 343 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 343 G C 0.954 175.854 174.900 0.001 0.000 0.976 343 G CA 0.552 45.654 45.100 0.004 0.000 0.655 343 G HN 0.465 nan 8.290 nan 0.000 0.533 344 R N -0.792 119.692 120.500 -0.026 0.000 2.153 344 R HA 0.298 4.638 4.340 -0.000 0.000 0.218 344 R C 0.841 177.150 176.300 0.015 0.000 1.072 344 R CA 0.817 56.911 56.100 -0.009 0.000 0.990 344 R CB 0.084 30.367 30.300 -0.028 0.000 0.889 344 R HN 0.433 nan 8.270 nan 0.000 0.452 345 L N 2.692 123.919 121.223 0.007 0.000 2.417 345 L HA 0.377 4.717 4.340 -0.000 0.000 0.259 345 L C -2.311 174.609 176.870 0.082 0.000 1.023 345 L CA -2.134 52.742 54.840 0.061 0.000 0.901 345 L CB 1.634 43.742 42.059 0.081 0.000 1.227 345 L HN -0.129 nan 8.230 nan 0.000 0.454 346 P HA 0.071 nan 4.420 nan 0.000 0.268 346 P C -0.528 176.851 177.300 0.131 0.000 1.205 346 P CA -0.485 62.674 63.100 0.098 0.000 0.771 346 P CB 1.142 32.890 31.700 0.080 0.000 0.858 347 L N 5.488 126.786 121.223 0.124 0.000 2.426 347 L HA 0.302 4.642 4.340 -0.000 0.000 0.271 347 L C -1.152 175.735 176.870 0.028 0.000 1.169 347 L CA -1.434 53.471 54.840 0.108 0.000 0.836 347 L CB -1.042 41.068 42.059 0.084 0.000 1.112 347 L HN 0.417 nan 8.230 nan 0.000 0.465 348 P HA 0.233 nan 4.420 nan 0.000 0.289 348 P C -0.598 176.643 177.300 -0.099 0.000 1.299 348 P CA -0.582 62.481 63.100 -0.061 0.000 0.766 348 P CB 0.332 31.985 31.700 -0.078 0.000 1.226 349 S N -1.185 114.474 115.700 -0.070 0.000 2.600 349 S HA 0.075 4.545 4.470 -0.000 0.000 0.265 349 S C 1.302 175.841 174.600 -0.101 0.000 1.325 349 S CA -0.274 57.888 58.200 -0.065 0.000 1.002 349 S CB 0.514 63.693 63.200 -0.035 0.000 0.921 349 S HN 0.515 nan 8.310 nan 0.000 0.554 350 K N 0.893 121.243 120.400 -0.083 0.000 2.063 350 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 350 K C 2.011 178.567 176.600 -0.075 0.000 1.048 350 K CA 1.910 58.141 56.287 -0.093 0.000 0.928 350 K CB -0.313 32.141 32.500 -0.078 0.000 0.713 350 K HN 0.807 nan 8.250 nan 0.000 0.442 351 E N 0.314 120.485 120.200 -0.050 0.000 2.085 351 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 351 E C 1.927 178.516 176.600 -0.018 0.000 0.994 351 E CA 1.621 58.004 56.400 -0.028 0.000 0.801 351 E CB 0.003 29.693 29.700 -0.017 0.000 0.743 351 E HN 0.443 nan 8.360 nan 0.000 0.453 352 E N 0.390 120.571 120.200 -0.032 0.000 2.106 352 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 352 E C 2.137 178.729 176.600 -0.014 0.000 0.984 352 E CA 0.900 57.292 56.400 -0.014 0.000 0.806 352 E CB -0.072 29.615 29.700 -0.021 0.000 0.750 352 E HN 0.268 nan 8.360 nan 0.000 0.458 353 M N 0.611 120.131 119.600 -0.134 0.000 2.086 353 M HA -0.188 4.292 4.480 -0.000 0.000 0.261 353 M C 2.313 178.683 176.300 0.115 0.000 1.067 353 M CA 1.432 56.632 55.300 -0.167 0.000 1.116 353 M CB -0.190 32.202 32.600 -0.348 0.000 1.348 353 M HN -0.106 nan 8.290 nan 0.000 0.407 354 K N 0.462 120.891 120.400 0.049 0.000 2.057 354 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 354 K C 1.921 178.590 176.600 0.116 0.000 1.049 354 K CA 1.696 58.028 56.287 0.075 0.000 0.931 354 K CB -0.381 32.128 32.500 0.015 0.000 0.714 354 K HN 0.321 nan 8.250 nan 0.000 0.440 355 A N 0.987 123.864 122.820 0.094 0.000 1.902 355 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 355 A C 2.085 179.758 177.584 0.149 0.000 1.181 355 A CA 2.040 54.134 52.037 0.096 0.000 0.623 355 A CB -0.729 18.310 19.000 0.065 0.000 0.818 355 A HN 0.476 nan 8.150 nan 0.000 0.443 356 D N -0.384 120.150 120.400 0.223 0.000 2.097 356 D HA -0.114 4.526 4.640 -0.000 0.000 0.195 356 D C 2.009 178.560 176.300 0.418 0.000 0.989 356 D CA 1.676 55.874 54.000 0.331 0.000 0.827 356 D CB 0.064 41.156 40.800 0.486 0.000 0.966 356 D HN 0.352 nan 8.370 nan 0.000 0.456 357 S N 0.255 116.222 115.700 0.446 0.000 2.399 357 S HA -0.169 4.301 4.470 -0.000 0.000 0.231 357 S C 1.917 176.766 174.600 0.415 0.000 1.022 357 S CA 0.941 59.475 58.200 0.556 0.000 0.983 357 S CB -0.228 63.267 63.200 0.491 0.000 0.803 357 S HN 0.368 nan 8.310 nan 0.000 0.480 358 M N 1.515 121.264 119.600 0.248 0.000 2.086 358 M HA -0.144 4.336 4.480 -0.000 0.000 0.261 358 M C 2.156 178.501 176.300 0.075 0.000 1.067 358 M CA 1.669 57.060 55.300 0.151 0.000 1.116 358 M CB -0.391 32.266 32.600 0.095 0.000 1.348 358 M HN 0.347 nan 8.290 nan 0.000 0.407 359 A N -0.240 122.602 122.820 0.037 0.000 1.908 359 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 359 A C 1.673 179.097 177.584 -0.267 0.000 1.181 359 A CA 1.877 53.844 52.037 -0.116 0.000 0.627 359 A CB -1.535 17.372 19.000 -0.156 0.000 0.818 359 A HN 0.817 nan 8.150 nan 0.000 0.445 360 W N -0.570 120.525 121.300 -0.342 0.000 2.374 360 W HA -0.085 4.575 4.660 -0.000 0.000 0.288 360 W C 2.457 178.621 176.519 -0.591 0.000 1.218 360 W CA 1.522 58.424 57.345 -0.739 0.000 1.245 360 W CB -0.137 28.220 29.460 -1.839 0.000 1.126 360 W HN 0.344 nan 8.180 nan 0.000 0.545 361 R N 1.146 121.576 120.500 -0.118 0.000 2.073 361 R HA -0.106 4.234 4.340 -0.000 0.000 0.229 361 R C 1.676 177.985 176.300 0.014 0.000 1.120 361 R CA 1.945 58.102 56.100 0.095 0.000 0.967 361 R CB -0.823 29.633 30.300 0.259 0.000 0.862 361 R HN 0.166 nan 8.270 nan 0.000 0.436 362 E N 0.025 120.209 120.200 -0.026 0.000 2.070 362 E HA -0.255 4.095 4.350 -0.000 0.000 0.197 362 E C 1.745 178.299 176.600 -0.076 0.000 1.004 362 E CA 1.900 58.271 56.400 -0.049 0.000 0.805 362 E CB -0.093 29.568 29.700 -0.064 0.000 0.744 362 E HN 0.135 nan 8.360 nan 0.000 0.451 363 K N 1.130 121.465 120.400 -0.108 0.000 2.057 363 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 363 K C 1.957 178.483 176.600 -0.124 0.000 1.050 363 K CA 1.526 57.758 56.287 -0.092 0.000 0.935 363 K CB -0.069 32.373 32.500 -0.097 0.000 0.715 363 K HN 0.060 nan 8.250 nan 0.000 0.439 364 E N 0.361 120.451 120.200 -0.182 0.000 2.097 364 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 364 E C 1.694 178.180 176.600 -0.189 0.000 1.000 364 E CA 1.435 57.613 56.400 -0.370 0.000 0.804 364 E CB -0.123 29.464 29.700 -0.188 0.000 0.740 364 E HN 0.374 nan 8.360 nan 0.000 0.454 365 L N 0.359 121.528 121.223 -0.090 0.000 2.549 365 L HA -0.090 4.250 4.340 -0.000 0.000 0.229 365 L C 2.345 179.177 176.870 -0.064 0.000 1.158 365 L CA 0.722 55.529 54.840 -0.055 0.000 0.842 365 L CB -0.151 41.894 42.059 -0.024 0.000 0.952 365 L HN 0.112 nan 8.230 nan 0.000 0.452 366 T N -0.353 114.149 114.554 -0.086 0.000 3.014 366 T HA 0.069 4.419 4.350 -0.000 0.000 0.263 366 T C 0.726 175.377 174.700 -0.081 0.000 1.078 366 T CA 0.060 62.115 62.100 -0.076 0.000 1.135 366 T CB 0.015 68.838 68.868 -0.076 0.000 0.895 366 T HN -0.120 nan 8.240 nan 0.000 0.480 367 L N 2.025 123.183 121.223 -0.109 0.000 2.513 367 L HA 0.106 4.446 4.340 -0.000 0.000 0.272 367 L C 1.121 177.945 176.870 -0.076 0.000 1.187 367 L CA 0.490 55.264 54.840 -0.110 0.000 0.895 367 L CB 0.590 42.555 42.059 -0.157 0.000 1.147 367 L HN -0.001 nan 8.230 nan 0.000 0.483 368 V N 0.298 120.167 119.914 -0.076 0.000 2.996 368 V HA 0.132 4.252 4.120 -0.000 0.000 0.235 368 V C 0.894 176.951 176.094 -0.062 0.000 1.205 368 V CA 0.836 63.101 62.300 -0.058 0.000 1.225 368 V CB 0.348 32.139 31.823 -0.053 0.000 0.995 368 V HN 0.857 nan 8.190 nan 0.000 0.484 369 T N -1.596 112.899 114.554 -0.098 0.000 2.934 369 T HA 0.676 5.026 4.350 -0.000 0.000 0.283 369 T C 1.264 175.849 174.700 -0.192 0.000 1.005 369 T CA 0.167 62.197 62.100 -0.116 0.000 1.041 369 T CB 1.951 70.744 68.868 -0.125 0.000 1.042 369 T HN 0.282 nan 8.240 nan 0.000 0.505 370 A N 0.696 123.414 122.820 -0.169 0.000 1.903 370 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 370 A C 2.246 179.330 177.584 -0.834 0.000 1.191 370 A CA 2.260 54.106 52.037 -0.318 0.000 0.638 370 A CB -1.262 17.704 19.000 -0.057 0.000 0.823 370 A HN 1.052 nan 8.150 nan 0.000 0.451 371 E N -0.400 119.394 120.200 -0.677 0.000 2.051 371 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 371 E C 1.939 178.008 176.600 -0.886 0.000 0.991 371 E CA 1.443 57.245 56.400 -0.998 0.000 0.799 371 E CB -0.167 29.318 29.700 -0.358 0.000 0.748 371 E HN 0.757 nan 8.360 nan 0.000 0.449 372 E N -0.228 119.682 120.200 -0.483 0.000 2.153 372 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 372 E C 2.079 178.500 176.600 -0.298 0.000 0.988 372 E CA 1.166 57.387 56.400 -0.299 0.000 0.811 372 E CB -0.008 29.583 29.700 -0.182 0.000 0.746 372 E HN 0.373 nan 8.360 nan 0.000 0.466 373 M N -0.164 119.163 119.600 -0.455 0.000 2.081 373 M HA -0.142 4.338 4.480 -0.000 0.000 0.261 373 M C 2.304 178.373 176.300 -0.385 0.000 1.075 373 M CA 1.465 56.556 55.300 -0.348 0.000 1.133 373 M CB -0.374 32.057 32.600 -0.282 0.000 1.330 373 M HN 0.252 nan 8.290 nan 0.000 0.414 374 Y N -0.979 118.865 120.300 -0.759 0.000 2.421 374 Y HA -0.000 4.550 4.550 0.000 0.000 0.292 374 Y C 2.104 177.996 175.900 -0.013 0.000 1.136 374 Y CA 1.128 58.912 58.100 -0.527 0.000 1.255 374 Y CB -2.130 35.766 38.460 -0.941 0.000 0.991 374 Y HN 0.077 nan 8.280 nan 0.000 0.552 375 T N 0.387 114.917 114.554 -0.040 0.000 2.821 375 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 375 T C 1.483 176.280 174.700 0.162 0.000 1.046 375 T CA 1.654 63.827 62.100 0.122 0.000 1.139 375 T CB -0.697 68.168 68.868 -0.005 0.000 0.871 375 T HN 0.604 nan 8.240 nan 0.000 0.454 376 Y N 1.802 122.114 120.300 0.019 0.000 2.097 376 Y HA -0.257 4.293 4.550 0.000 0.000 0.282 376 Y C 2.769 178.806 175.900 0.228 0.000 1.152 376 Y CA 2.000 60.163 58.100 0.104 0.000 1.136 376 Y CB -0.351 38.156 38.460 0.078 0.000 0.975 376 Y HN 0.151 nan 8.280 nan 0.000 0.498 377 Q N -0.184 119.871 119.800 0.425 0.000 2.135 377 Q HA -0.133 4.207 4.340 -0.000 0.000 0.204 377 Q C 2.407 178.466 176.000 0.097 0.000 0.981 377 Q CA 1.725 57.756 55.803 0.380 0.000 0.856 377 Q CB -0.644 28.424 28.738 0.550 0.000 0.902 377 Q HN 0.655 nan 8.270 nan 0.000 0.425 378 G N 0.651 109.508 108.800 0.096 0.000 2.446 378 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 378 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 378 G C 1.008 175.849 174.900 -0.097 0.000 1.168 378 G CA 1.096 46.138 45.100 -0.097 0.000 0.771 378 G HN 0.383 nan 8.290 nan 0.000 0.551 379 D N -0.578 119.819 120.400 -0.004 0.000 2.144 379 D HA -0.129 4.511 4.640 -0.000 0.000 0.199 379 D C 1.959 178.301 176.300 0.070 0.000 0.984 379 D CA 0.935 54.940 54.000 0.008 0.000 0.834 379 D CB -0.313 40.486 40.800 -0.002 0.000 0.955 379 D HN 0.382 nan 8.370 nan 0.000 0.465 380 Y N 1.625 121.860 120.300 -0.109 0.000 2.097 380 Y HA -0.170 4.380 4.550 0.000 0.000 0.282 380 Y C 2.188 177.949 175.900 -0.231 0.000 1.152 380 Y CA 1.173 59.114 58.100 -0.264 0.000 1.136 380 Y CB -0.651 37.627 38.460 -0.305 0.000 0.975 380 Y HN -0.098 nan 8.280 nan 0.000 0.498 381 I N 0.097 120.399 120.570 -0.446 0.000 2.286 381 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 381 I C 2.468 178.355 176.117 -0.383 0.000 1.115 381 I CA 1.634 62.611 61.300 -0.537 0.000 1.392 381 I CB -0.425 37.291 38.000 -0.474 0.000 1.065 381 I HN 0.269 nan 8.210 nan 0.000 0.418 382 Q N 1.413 121.043 119.800 -0.283 0.000 2.061 382 Q HA -0.273 4.067 4.340 -0.000 0.000 0.204 382 Q C 1.978 177.882 176.000 -0.160 0.000 0.984 382 Q CA 2.091 57.768 55.803 -0.209 0.000 0.846 382 Q CB -0.442 28.207 28.738 -0.147 0.000 0.902 382 Q HN 0.422 nan 8.270 nan 0.000 0.421 383 N N -0.577 118.042 118.700 -0.136 0.000 2.104 383 N HA -0.174 4.566 4.740 -0.000 0.000 0.190 383 N C 1.743 177.147 175.510 -0.177 0.000 1.024 383 N CA 1.502 54.495 53.050 -0.096 0.000 0.853 383 N CB -0.096 38.394 38.487 0.004 0.000 1.008 383 N HN 0.339 nan 8.380 nan 0.000 0.424 384 L N 1.292 122.327 121.223 -0.313 0.000 2.005 384 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 384 L C 2.588 179.373 176.870 -0.141 0.000 1.072 384 L CA 1.156 55.812 54.840 -0.307 0.000 0.744 384 L CB -0.579 41.213 42.059 -0.446 0.000 0.895 384 L HN 0.254 nan 8.230 nan 0.000 0.433 385 I N -2.972 117.514 120.570 -0.141 0.000 2.614 385 I HA -0.176 3.994 4.170 -0.000 0.000 0.258 385 I C 1.493 177.616 176.117 0.009 0.000 1.189 385 I CA 1.264 62.543 61.300 -0.034 0.000 1.462 385 I CB -0.534 37.479 38.000 0.022 0.000 1.092 385 I HN 0.153 nan 8.210 nan 0.000 0.442 386 D N 1.460 121.846 120.400 -0.025 0.000 2.264 386 D HA -0.058 4.582 4.640 -0.000 0.000 0.208 386 D C 2.051 178.372 176.300 0.036 0.000 0.966 386 D CA 1.257 55.258 54.000 0.002 0.000 0.864 386 D CB -0.078 40.714 40.800 -0.014 0.000 0.933 386 D HN 0.488 nan 8.370 nan 0.000 0.499 387 M N -0.521 119.109 119.600 0.049 0.000 2.561 387 M HA 0.050 4.530 4.480 -0.000 0.000 0.238 387 M C 0.101 176.481 176.300 0.133 0.000 1.131 387 M CA 0.573 55.932 55.300 0.098 0.000 1.046 387 M CB 0.619 33.297 32.600 0.131 0.000 1.532 387 M HN -0.273 nan 8.290 nan 0.000 0.497 388 T N -0.880 113.754 114.554 0.133 0.000 2.916 388 T HA 0.105 4.455 4.350 -0.000 0.000 0.305 388 T C 0.068 174.881 174.700 0.188 0.000 1.119 388 T CA -0.678 61.536 62.100 0.189 0.000 1.008 388 T CB 2.213 71.241 68.868 0.267 0.000 1.129 388 T HN 0.065 nan 8.240 nan 0.000 0.480 389 D N 0.674 121.207 120.400 0.221 0.000 4.399 389 D HA -0.229 4.411 4.640 -0.000 0.000 0.192 389 D C 0.297 176.717 176.300 0.201 0.000 1.389 389 D CA 1.724 55.873 54.000 0.248 0.000 0.883 389 D CB -0.251 40.785 40.800 0.392 0.000 0.872 389 D HN 0.525 nan 8.370 nan 0.000 0.589 390 Y N 0.370 120.654 120.300 -0.027 0.000 2.620 390 Y HA 0.192 4.742 4.550 0.000 0.000 0.330 390 Y C -1.973 173.826 175.900 -0.168 0.000 1.186 390 Y CA -1.919 55.936 58.100 -0.408 0.000 1.467 390 Y CB 0.475 38.472 38.460 -0.771 0.000 1.262 390 Y HN -0.044 nan 8.280 nan 0.000 0.550 391 P HA 0.035 nan 4.420 nan 0.000 0.267 391 P C -1.013 176.274 177.300 -0.021 0.000 1.209 391 P CA -0.019 62.934 63.100 -0.244 0.000 0.763 391 P CB 0.430 31.934 31.700 -0.328 0.000 0.816 392 S N 3.622 119.350 115.700 0.046 0.000 2.562 392 S HA 0.548 5.018 4.470 -0.000 0.000 0.281 392 S C -0.098 174.602 174.600 0.167 0.000 1.333 392 S CA -0.293 57.954 58.200 0.079 0.000 1.052 392 S CB -0.314 62.886 63.200 -0.000 0.000 0.884 392 S HN 0.428 nan 8.310 nan 0.000 0.506 393 F N -1.417 118.538 119.950 0.008 0.000 2.692 393 F HA 0.610 5.137 4.527 -0.000 0.000 0.320 393 F C -0.793 175.028 175.800 0.035 0.000 1.123 393 F CA -1.595 56.415 58.000 0.017 0.000 0.961 393 F CB 0.640 39.657 39.000 0.027 0.000 1.383 393 F HN 0.416 nan 8.300 nan 0.000 0.483 394 D N 1.831 122.305 120.400 0.123 0.000 2.435 394 D HA 0.253 4.893 4.640 -0.000 0.000 0.230 394 D C 1.069 177.367 176.300 -0.002 0.000 1.215 394 D CA 0.359 54.372 54.000 0.023 0.000 0.947 394 D CB 0.278 41.131 40.800 0.088 0.000 1.048 394 D HN 0.637 nan 8.370 nan 0.000 0.512 395 I N 4.339 124.795 120.570 -0.190 0.000 2.193 395 I HA -0.134 4.036 4.170 -0.000 0.000 0.240 395 I C -0.703 175.468 176.117 0.090 0.000 1.084 395 I CA 0.462 61.709 61.300 -0.089 0.000 1.365 395 I CB -0.828 37.028 38.000 -0.241 0.000 1.064 395 I HN 0.305 nan 8.210 nan 0.000 0.410 396 P HA -0.235 nan 4.420 nan 0.000 0.216 396 P C 1.389 178.748 177.300 0.097 0.000 1.154 396 P CA 2.011 65.160 63.100 0.082 0.000 0.865 396 P CB -0.060 31.667 31.700 0.044 0.000 0.789 397 A N -1.306 121.562 122.820 0.081 0.000 2.015 397 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 397 A C 2.112 179.737 177.584 0.067 0.000 1.163 397 A CA 2.079 54.161 52.037 0.075 0.000 0.646 397 A CB -1.707 17.336 19.000 0.071 0.000 0.806 397 A HN 0.187 nan 8.150 nan 0.000 0.448 398 T N 0.812 115.436 114.554 0.115 0.000 2.777 398 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 398 T C 1.795 176.507 174.700 0.021 0.000 1.040 398 T CA 1.283 63.413 62.100 0.050 0.000 1.141 398 T CB -0.414 68.602 68.868 0.247 0.000 0.868 398 T HN 0.488 nan 8.240 nan 0.000 0.444 399 N N 1.450 120.285 118.700 0.226 0.000 2.060 399 N HA -0.107 4.633 4.740 -0.000 0.000 0.195 399 N C 1.818 177.428 175.510 0.167 0.000 1.028 399 N CA 1.067 54.301 53.050 0.306 0.000 0.861 399 N CB -0.209 38.492 38.487 0.357 0.000 1.029 399 N HN 0.263 nan 8.380 nan 0.000 0.428 400 K N 0.334 120.795 120.400 0.102 0.000 2.148 400 K HA 0.034 4.354 4.320 -0.000 0.000 0.204 400 K C 1.938 178.528 176.600 -0.018 0.000 1.050 400 K CA 0.875 57.197 56.287 0.057 0.000 0.942 400 K CB -0.715 31.820 32.500 0.058 0.000 0.724 400 K HN 0.291 nan 8.250 nan 0.000 0.446 401 T N 1.122 115.614 114.554 -0.103 0.000 2.777 401 T HA -0.079 4.271 4.350 -0.000 0.000 0.266 401 T C 1.715 176.202 174.700 -0.356 0.000 1.040 401 T CA 0.997 62.948 62.100 -0.248 0.000 1.141 401 T CB -0.285 68.353 68.868 -0.384 0.000 0.868 401 T HN 0.021 nan 8.240 nan 0.000 0.444 402 F N 1.074 120.808 119.950 -0.360 0.000 2.126 402 F HA 0.018 4.545 4.527 0.000 0.000 0.299 402 F C 2.138 177.833 175.800 -0.174 0.000 1.096 402 F CA 0.361 58.121 58.000 -0.401 0.000 1.255 402 F CB -0.802 37.519 39.000 -1.132 0.000 0.997 402 F HN 0.075 nan 8.300 nan 0.000 0.479 403 L N -0.071 121.148 121.223 -0.007 0.000 2.046 403 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 403 L C 2.290 178.986 176.870 -0.290 0.000 1.077 403 L CA 1.655 56.462 54.840 -0.056 0.000 0.747 403 L CB -0.451 41.595 42.059 -0.021 0.000 0.896 403 L HN 0.124 nan 8.230 nan 0.000 0.432 404 E N -0.762 119.336 120.200 -0.170 0.000 2.038 404 E HA -0.313 4.037 4.350 -0.000 0.000 0.195 404 E C 1.727 178.186 176.600 -0.236 0.000 1.000 404 E CA 1.810 58.088 56.400 -0.204 0.000 0.803 404 E CB -0.478 29.245 29.700 0.040 0.000 0.750 404 E HN 0.708 nan 8.360 nan 0.000 0.448 405 W N 2.382 123.562 121.300 -0.200 0.000 2.318 405 W HA -0.239 4.421 4.660 -0.000 0.000 0.313 405 W C 1.898 178.416 176.519 -0.003 0.000 1.221 405 W CA 1.517 58.846 57.345 -0.027 0.000 1.266 405 W CB -0.108 29.305 29.460 -0.079 0.000 1.150 405 W HN -0.171 nan 8.180 nan 0.000 0.496 406 K N -0.483 119.774 120.400 -0.237 0.000 2.097 406 K HA -0.204 4.116 4.320 -0.000 0.000 0.206 406 K C 1.893 178.403 176.600 -0.149 0.000 1.049 406 K CA 2.057 58.120 56.287 -0.374 0.000 0.933 406 K CB -0.974 31.435 32.500 -0.150 0.000 0.717 406 K HN 0.519 nan 8.250 nan 0.000 0.442 407 H N -0.986 117.980 119.070 -0.173 0.000 2.357 407 H HA -0.074 4.482 4.556 -0.000 0.000 0.301 407 H C 1.970 177.235 175.328 -0.105 0.000 1.082 407 H CA 1.122 57.083 56.048 -0.144 0.000 1.342 407 H CB -0.055 29.622 29.762 -0.143 0.000 1.389 407 H HN 0.455 nan 8.280 nan 0.000 0.511 408 H N 0.366 119.445 119.070 0.014 0.000 2.456 408 H HA -0.065 4.491 4.556 -0.000 0.000 0.296 408 H C 2.021 177.288 175.328 -0.103 0.000 1.079 408 H CA 0.642 56.623 56.048 -0.112 0.000 1.322 408 H CB 0.279 29.906 29.762 -0.225 0.000 1.388 408 H HN 0.260 nan 8.280 nan 0.000 0.538 409 K N 0.808 121.130 120.400 -0.130 0.000 2.076 409 K HA -0.080 4.240 4.320 -0.000 0.000 0.204 409 K C 2.092 178.586 176.600 -0.176 0.000 1.051 409 K CA 0.768 56.837 56.287 -0.364 0.000 0.949 409 K CB 0.091 32.159 32.500 -0.720 0.000 0.726 409 K HN 0.089 nan 8.250 nan 0.000 0.443 410 K N 1.324 121.721 120.400 -0.005 0.000 2.063 410 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 410 K C 1.913 178.498 176.600 -0.024 0.000 1.048 410 K CA 1.617 57.925 56.287 0.035 0.000 0.928 410 K CB 0.077 32.571 32.500 -0.009 0.000 0.713 410 K HN 0.153 nan 8.250 nan 0.000 0.442 411 E N -0.067 120.125 120.200 -0.014 0.000 2.038 411 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 411 E C 0.269 176.850 176.600 -0.032 0.000 1.000 411 E CA 0.878 57.274 56.400 -0.007 0.000 0.803 411 E CB 0.073 29.805 29.700 0.053 0.000 0.750 411 E HN 0.090 nan 8.360 nan 0.000 0.448 412 N N -0.867 117.810 118.700 -0.039 0.000 2.697 412 N HA 0.005 4.745 4.740 -0.000 0.000 0.271 412 N C -0.557 174.889 175.510 -0.107 0.000 1.149 412 N CA -0.188 52.815 53.050 -0.078 0.000 0.939 412 N CB 0.992 39.468 38.487 -0.018 0.000 1.534 412 N HN -0.034 nan 8.380 nan 0.000 0.556 413 I N 3.019 123.426 120.570 -0.271 0.000 2.830 413 I HA 0.061 4.231 4.170 -0.000 0.000 0.263 413 I C 1.339 177.387 176.117 -0.115 0.000 1.230 413 I CA 1.155 62.228 61.300 -0.379 0.000 1.480 413 I CB 0.175 37.669 38.000 -0.842 0.000 1.095 413 I HN 0.602 nan 8.210 nan 0.000 0.455 414 M N -0.841 118.698 119.600 -0.103 0.000 2.509 414 M HA 0.155 4.635 4.480 -0.000 0.000 0.250 414 M C 1.599 177.821 176.300 -0.130 0.000 1.132 414 M CA 0.935 56.190 55.300 -0.074 0.000 1.080 414 M CB -1.091 31.558 32.600 0.082 0.000 1.408 414 M HN 0.403 nan 8.290 nan 0.000 0.484 415 T N -2.947 111.567 114.554 -0.067 0.000 3.084 415 T HA 0.111 4.461 4.350 -0.000 0.000 0.270 415 T C 1.239 175.925 174.700 -0.024 0.000 1.008 415 T CA -0.473 61.596 62.100 -0.052 0.000 0.900 415 T CB -0.868 68.017 68.868 0.030 0.000 1.084 415 T HN 0.256 nan 8.240 nan 0.000 0.538 416 F N 2.080 121.947 119.950 -0.140 0.000 2.269 416 F HA 0.262 4.789 4.527 0.000 0.000 0.301 416 F C 2.008 177.694 175.800 -0.190 0.000 1.082 416 F CA 0.279 58.241 58.000 -0.063 0.000 1.360 416 F CB -0.447 38.482 39.000 -0.119 0.000 1.041 416 F HN -0.015 nan 8.300 nan 0.000 0.512 417 R N 0.564 120.332 120.500 -1.220 0.000 2.323 417 R HA -0.041 4.299 4.340 -0.000 0.000 0.198 417 R C 0.400 176.516 176.300 -0.308 0.000 0.988 417 R CA 0.724 56.072 56.100 -1.254 0.000 1.041 417 R CB -0.428 29.140 30.300 -1.221 0.000 0.926 417 R HN 0.380 nan 8.270 nan 0.000 0.476 418 D N -0.332 119.984 120.400 -0.140 0.000 2.325 418 D HA 0.043 4.683 4.640 -0.000 0.000 0.225 418 D C 0.243 176.433 176.300 -0.184 0.000 1.096 418 D CA 0.411 54.372 54.000 -0.065 0.000 0.844 418 D CB 0.236 40.972 40.800 -0.108 0.000 0.925 418 D HN 0.284 nan 8.370 nan 0.000 0.513 419 H N -0.288 118.771 119.070 -0.018 0.000 2.559 419 H HA 0.532 5.088 4.556 0.000 0.000 0.343 419 H C 0.015 175.255 175.328 -0.147 0.000 1.209 419 H CA -0.376 55.586 56.048 -0.143 0.000 1.287 419 H CB 1.755 31.308 29.762 -0.349 0.000 1.650 419 H HN -0.175 nan 8.280 nan 0.000 0.567 420 S N 0.185 115.680 115.700 -0.342 0.000 2.569 420 S HA 0.561 5.031 4.470 -0.000 0.000 0.280 420 S C -1.476 172.722 174.600 -0.670 0.000 1.111 420 S CA -0.785 57.200 58.200 -0.359 0.000 0.887 420 S CB 1.564 64.683 63.200 -0.135 0.000 1.095 420 S HN 0.452 nan 8.310 nan 0.000 0.476 421 Y N -0.132 120.186 120.300 0.030 0.000 2.615 421 Y HA 0.654 5.204 4.550 0.000 0.000 0.341 421 Y C -0.093 175.786 175.900 -0.034 0.000 1.089 421 Y CA -1.312 56.790 58.100 0.004 0.000 1.049 421 Y CB 1.115 39.546 38.460 -0.048 0.000 1.296 421 Y HN 0.600 nan 8.280 nan 0.000 0.470 422 R N 1.092 121.676 120.500 0.140 0.000 2.298 422 R HA 0.412 4.752 4.340 -0.000 0.000 0.310 422 R C -0.169 176.156 176.300 0.042 0.000 1.068 422 R CA -0.113 56.027 56.100 0.068 0.000 0.957 422 R CB 0.945 31.284 30.300 0.066 0.000 1.003 422 R HN 0.665 nan 8.270 nan 0.000 0.454 423 S N 3.831 119.546 115.700 0.026 0.000 2.549 423 S HA 0.086 4.556 4.470 -0.000 0.000 0.283 423 S C 0.817 175.437 174.600 0.034 0.000 1.320 423 S CA -0.498 57.715 58.200 0.021 0.000 1.058 423 S CB 0.341 63.565 63.200 0.039 0.000 0.882 423 S HN 0.679 nan 8.310 nan 0.000 0.498 424 L N 4.588 125.831 121.223 0.034 0.000 2.567 424 L HA 0.127 4.467 4.340 -0.000 0.000 0.225 424 L C 1.893 178.808 176.870 0.074 0.000 1.119 424 L CA 0.029 54.914 54.840 0.074 0.000 0.871 424 L CB -0.212 41.927 42.059 0.133 0.000 1.036 424 L HN 0.611 nan 8.230 nan 0.000 0.459 425 M N -1.049 118.568 119.600 0.030 0.000 2.429 425 M HA 0.084 4.564 4.480 -0.000 0.000 0.265 425 M C 2.200 178.514 176.300 0.024 0.000 1.120 425 M CA 1.605 56.913 55.300 0.013 0.000 1.173 425 M CB -1.251 31.332 32.600 -0.027 0.000 1.343 425 M HN 0.320 nan 8.290 nan 0.000 0.464 426 T N -3.629 110.943 114.554 0.031 0.000 2.990 426 T HA 0.428 4.778 4.350 -0.000 0.000 0.250 426 T C 1.484 176.203 174.700 0.031 0.000 1.041 426 T CA 0.842 62.960 62.100 0.030 0.000 1.010 426 T CB 0.350 69.240 68.868 0.036 0.000 1.003 426 T HN 0.524 nan 8.240 nan 0.000 0.499 427 G N 1.978 110.799 108.800 0.035 0.000 2.176 427 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.253 427 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.253 427 G C 0.231 175.150 174.900 0.030 0.000 0.979 427 G CA 0.311 45.431 45.100 0.034 0.000 0.641 427 G HN 1.189 nan 8.290 nan 0.000 0.530 428 T N -1.362 113.209 114.554 0.028 0.000 2.767 428 T HA 0.660 5.010 4.350 -0.000 0.000 0.288 428 T C 0.371 175.081 174.700 0.017 0.000 0.963 428 T CA -0.317 61.796 62.100 0.022 0.000 1.019 428 T CB 1.924 70.805 68.868 0.021 0.000 0.923 428 T HN 0.590 nan 8.240 nan 0.000 0.468 429 M N 3.836 123.444 119.600 0.014 0.000 2.252 429 M HA 0.436 4.916 4.480 -0.000 0.000 0.348 429 M C 0.337 176.632 176.300 -0.009 0.000 1.334 429 M CA -0.472 54.833 55.300 0.008 0.000 1.071 429 M CB -0.551 32.054 32.600 0.007 0.000 1.763 429 M HN 0.899 nan 8.290 nan 0.000 0.452 430 A N 8.237 131.045 122.820 -0.020 0.000 2.425 430 A HA 0.604 4.924 4.320 -0.000 0.000 0.249 430 A C -2.324 175.236 177.584 -0.041 0.000 1.084 430 A CA -1.106 50.905 52.037 -0.043 0.000 0.781 430 A CB -0.825 18.136 19.000 -0.063 0.000 1.019 430 A HN 0.736 nan 8.150 nan 0.000 0.490 431 P HA 0.209 nan 4.420 nan 0.000 0.276 431 P C -0.530 176.751 177.300 -0.032 0.000 1.252 431 P CA -0.559 62.519 63.100 -0.037 0.000 0.802 431 P CB 0.653 32.331 31.700 -0.038 0.000 1.035 432 K N 0.656 121.038 120.400 -0.030 0.000 2.355 432 K HA 0.027 4.347 4.320 -0.000 0.000 0.270 432 K C 0.407 177.010 176.600 0.004 0.000 1.003 432 K CA -0.142 56.136 56.287 -0.015 0.000 0.957 432 K CB 0.011 32.490 32.500 -0.035 0.000 0.939 432 K HN 0.524 nan 8.250 nan 0.000 0.482 433 H N 1.089 120.103 119.070 -0.093 0.000 2.607 433 H HA 0.037 4.593 4.556 -0.000 0.000 0.367 433 H C 0.782 176.018 175.328 -0.152 0.000 1.181 433 H CA 0.348 56.274 56.048 -0.203 0.000 1.402 433 H CB 0.847 30.503 29.762 -0.178 0.000 1.474 433 H HN 0.746 nan 8.280 nan 0.000 0.596 434 H N -0.503 118.118 119.070 -0.748 0.000 2.524 434 H HA 0.183 4.739 4.556 -0.000 0.000 0.282 434 H C -0.336 174.793 175.328 -0.330 0.000 1.016 434 H CA 0.609 56.376 56.048 -0.469 0.000 1.270 434 H CB -0.012 29.491 29.762 -0.432 0.000 1.394 434 H HN 0.308 nan 8.280 nan 0.000 0.568 435 T N 3.063 117.460 114.554 -0.262 0.000 2.928 435 T HA 0.307 4.657 4.350 -0.000 0.000 0.296 435 T C -2.891 171.901 174.700 0.153 0.000 1.000 435 T CA -1.530 60.605 62.100 0.058 0.000 0.989 435 T CB 2.532 71.516 68.868 0.194 0.000 1.005 435 T HN 0.053 nan 8.240 nan 0.000 0.442 436 P HA 0.003 nan 4.420 nan 0.000 0.267 436 P C 0.269 177.673 177.300 0.173 0.000 1.200 436 P CA -0.360 62.823 63.100 0.138 0.000 0.772 436 P CB 1.025 32.767 31.700 0.069 0.000 0.855 437 W N 4.093 125.380 121.300 -0.021 0.000 2.318 437 W HA -0.237 4.423 4.660 -0.000 0.000 0.313 437 W C 1.986 178.380 176.519 -0.208 0.000 1.221 437 W CA 1.234 58.449 57.345 -0.218 0.000 1.266 437 W CB -0.779 28.427 29.460 -0.424 0.000 1.150 437 W HN 0.302 nan 8.180 nan 0.000 0.496 438 I N 1.022 121.586 120.570 -0.011 0.000 2.315 438 I HA -0.308 3.862 4.170 -0.000 0.000 0.251 438 I C 1.491 177.378 176.117 -0.383 0.000 1.125 438 I CA 2.227 63.387 61.300 -0.233 0.000 1.392 438 I CB -0.439 37.594 38.000 0.054 0.000 1.065 438 I HN -0.020 nan 8.210 nan 0.000 0.424 439 D N 0.500 120.764 120.400 -0.227 0.000 2.389 439 D HA 0.238 4.878 4.640 -0.000 0.000 0.206 439 D C 0.974 177.187 176.300 -0.146 0.000 1.055 439 D CA 0.540 54.432 54.000 -0.180 0.000 0.856 439 D CB 0.159 40.913 40.800 -0.076 0.000 0.957 439 D HN 0.354 nan 8.370 nan 0.000 0.509 440 A N 1.400 124.146 122.820 -0.123 0.000 2.915 440 A HA 0.142 4.463 4.320 -0.000 0.000 0.292 440 A C 1.097 178.678 177.584 -0.005 0.000 1.632 440 A CA -0.176 51.909 52.037 0.080 0.000 1.337 440 A CB -0.393 18.855 19.000 0.414 0.000 1.111 440 A HN -0.013 nan 8.150 nan 0.000 0.569 441 L N 0.451 121.634 121.223 -0.065 0.000 2.240 441 L HA 0.040 4.380 4.340 -0.000 0.000 0.211 441 L C 0.931 177.902 176.870 0.169 0.000 1.106 441 L CA 1.134 55.915 54.840 -0.098 0.000 0.793 441 L CB -0.473 41.480 42.059 -0.177 0.000 0.927 441 L HN 0.577 nan 8.230 nan 0.000 0.446 442 D N 0.122 120.651 120.400 0.214 0.000 2.316 442 D HA 0.018 4.658 4.640 -0.000 0.000 0.245 442 D C 0.380 176.894 176.300 0.358 0.000 1.171 442 D CA -0.116 54.045 54.000 0.269 0.000 0.856 442 D CB 1.129 42.051 40.800 0.204 0.000 1.090 442 D HN 0.212 nan 8.370 nan 0.000 0.476 443 D N 0.991 121.623 120.400 0.388 0.000 2.328 443 D HA -0.056 4.584 4.640 -0.000 0.000 0.221 443 D C 0.255 176.671 176.300 0.193 0.000 1.072 443 D CA -0.306 53.918 54.000 0.373 0.000 0.850 443 D CB -0.304 40.767 40.800 0.452 0.000 0.922 443 D HN 0.165 nan 8.370 nan 0.000 0.516 444 S N 0.160 115.974 115.700 0.190 0.000 2.584 444 S HA 0.126 4.596 4.470 -0.000 0.000 0.273 444 S C 1.369 176.067 174.600 0.163 0.000 1.311 444 S CA -0.937 57.357 58.200 0.157 0.000 1.034 444 S CB 1.655 64.948 63.200 0.155 0.000 0.939 444 S HN 0.077 nan 8.310 nan 0.000 0.513 445 L N 1.439 122.760 121.223 0.164 0.000 1.991 445 L HA -0.190 4.150 4.340 -0.000 0.000 0.221 445 L C 2.419 179.417 176.870 0.214 0.000 1.079 445 L CA 2.949 57.905 54.840 0.193 0.000 0.778 445 L CB -1.764 40.432 42.059 0.228 0.000 0.893 445 L HN 1.098 nan 8.230 nan 0.000 0.437 446 E N -0.007 120.304 120.200 0.185 0.000 2.119 446 E HA -0.297 4.053 4.350 -0.000 0.000 0.221 446 E C 1.957 178.659 176.600 0.170 0.000 1.062 446 E CA 2.803 59.299 56.400 0.159 0.000 0.894 446 E CB -0.526 29.255 29.700 0.135 0.000 0.785 446 E HN 0.599 nan 8.360 nan 0.000 0.472 447 A N -1.397 121.539 122.820 0.193 0.000 2.014 447 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 447 A C 2.122 179.911 177.584 0.342 0.000 1.163 447 A CA 1.324 53.492 52.037 0.218 0.000 0.652 447 A CB -0.723 18.408 19.000 0.217 0.000 0.808 447 A HN 0.567 nan 8.150 nan 0.000 0.449 448 Y N -0.150 120.260 120.300 0.184 0.000 2.337 448 Y HA 0.121 4.671 4.550 0.000 0.000 0.293 448 Y C 1.646 177.668 175.900 0.203 0.000 1.123 448 Y CA 1.288 59.491 58.100 0.171 0.000 1.201 448 Y CB 0.075 38.472 38.460 -0.104 0.000 1.011 448 Y HN 0.183 nan 8.280 nan 0.000 0.545 449 L N -0.262 121.089 121.223 0.214 0.000 2.585 449 L HA 0.100 4.440 4.340 -0.000 0.000 0.226 449 L C 1.196 178.116 176.870 0.083 0.000 1.113 449 L CA 0.249 55.152 54.840 0.104 0.000 0.876 449 L CB -0.253 41.893 42.059 0.146 0.000 1.072 449 L HN 0.146 nan 8.230 nan 0.000 0.468 450 S N -0.793 114.967 115.700 0.101 0.000 2.645 450 S HA 0.174 4.644 4.470 -0.000 0.000 0.266 450 S C -0.364 174.212 174.600 -0.040 0.000 1.258 450 S CA -0.505 57.712 58.200 0.029 0.000 0.990 450 S CB 1.345 64.553 63.200 0.014 0.000 0.967 450 S HN 0.096 nan 8.310 nan 0.000 0.556 451 D N 1.143 121.502 120.400 -0.068 0.000 2.434 451 D HA 0.588 5.228 4.640 -0.000 0.000 0.275 451 D C -0.601 175.626 176.300 -0.121 0.000 1.172 451 D CA -0.338 53.600 54.000 -0.102 0.000 0.916 451 D CB 0.973 41.742 40.800 -0.051 0.000 1.041 451 D HN 0.286 nan 8.370 nan 0.000 0.501 452 K N 0.000 120.284 120.400 -0.193 0.000 2.780 452 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 452 K CA 0.000 56.201 56.287 -0.143 0.000 0.838 452 K CB 0.000 32.432 32.500 -0.113 0.000 1.064 452 K HN 0.000 nan 8.250 nan 0.000 0.543