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 1maw_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKTIFSGIQP SGVITIGNYI GALRQFVELQ HEYNCYFCIV DQHAITVWQD DATA SEQUENCE PHELRQNIRR LAALYLAVGI DPTQATLFIQ SEVPAHAQAA WMLQCIVYIG DATA SEQUENCE ELERMTQFKE KSAGKEAVSA GLLTYPPLMA ADILLYNTDI VPVGEDQKQH DATA SEQUENCE IELTRDLAER FNKRYGELFT IPEARIPKVG ARIMSLVDPT KKMSKSDPNP DATA SEQUENCE KAYITLLDDA KTIEKKIKSA VTDSEGTIRY DKEAKPGISN LLNIYSTLSG DATA SEQUENCE QSIEELERQY EGKGYGVFKA DLAQVVIETL RPIQERYHHW MESEELDRVL DATA SEQUENCE DEGAEKANRV ASEMVRKMEQ AMGLGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 1 M CB 0.000 32.567 32.600 -0.054 0.000 1.302 2 K N 0.072 120.477 120.400 0.008 0.000 2.177 2 K HA 0.761 5.082 4.320 0.001 0.000 0.238 2 K C -0.879 175.866 176.600 0.240 0.000 1.015 2 K CA -0.695 55.679 56.287 0.144 0.000 0.922 2 K CB 1.495 34.121 32.500 0.211 0.000 1.127 2 K HN 0.549 nan 8.250 nan 0.000 0.469 3 T N 1.375 116.072 114.554 0.239 0.000 2.792 3 T HA 0.439 4.789 4.350 0.001 0.000 0.280 3 T C -0.306 174.530 174.700 0.228 0.000 0.990 3 T CA -0.568 61.684 62.100 0.253 0.000 0.960 3 T CB 0.423 69.458 68.868 0.278 0.000 0.939 3 T HN 0.294 nan 8.240 nan 0.000 0.439 4 I N 3.469 124.139 120.570 0.166 0.000 2.354 4 I HA 0.452 4.623 4.170 0.001 0.000 0.292 4 I C -0.912 175.239 176.117 0.058 0.000 0.989 4 I CA -0.779 60.562 61.300 0.068 0.000 1.188 4 I CB 1.151 39.103 38.000 -0.081 0.000 1.342 4 I HN 0.539 nan 8.210 nan 0.000 0.457 5 F N 6.216 126.145 119.950 -0.034 0.000 2.427 5 F HA 0.433 4.961 4.527 0.001 0.000 0.348 5 F C -0.084 175.683 175.800 -0.055 0.000 1.125 5 F CA -0.275 57.690 58.000 -0.057 0.000 0.989 5 F CB 1.510 40.489 39.000 -0.036 0.000 1.165 5 F HN 0.279 nan 8.300 nan 0.000 0.442 6 S N 4.492 119.899 115.700 -0.489 0.000 2.566 6 S HA 0.635 5.105 4.470 0.001 0.000 0.324 6 S C 0.039 174.463 174.600 -0.293 0.000 1.081 6 S CA -0.456 57.617 58.200 -0.212 0.000 1.105 6 S CB 0.429 63.543 63.200 -0.143 0.000 0.981 6 S HN 1.000 nan 8.310 nan 0.000 0.464 7 G N 4.305 113.089 108.800 -0.027 0.000 2.403 7 G HA2 0.488 4.449 3.960 0.001 0.000 0.259 7 G HA3 0.488 4.449 3.960 0.001 0.000 0.259 7 G C -0.435 174.433 174.900 -0.054 0.000 1.244 7 G CA -0.343 44.762 45.100 0.008 0.000 0.849 7 G HN 0.678 nan 8.290 nan 0.000 0.532 8 I N 2.141 122.631 120.570 -0.134 0.000 2.410 8 I HA 0.226 4.397 4.170 0.001 0.000 0.286 8 I C -0.142 175.911 176.117 -0.107 0.000 1.009 8 I CA -1.011 60.200 61.300 -0.148 0.000 1.111 8 I CB 1.463 39.245 38.000 -0.363 0.000 1.262 8 I HN 0.321 nan 8.210 nan 0.000 0.443 9 Q N 7.425 127.194 119.800 -0.052 0.000 2.297 9 Q HA 0.241 4.581 4.340 0.001 0.000 0.267 9 Q C -2.146 173.823 176.000 -0.052 0.000 1.006 9 Q CA -1.400 54.378 55.803 -0.043 0.000 0.896 9 Q CB 1.148 29.867 28.738 -0.032 0.000 1.186 9 Q HN 0.339 nan 8.270 nan 0.000 0.392 10 P HA 0.063 nan 4.420 nan 0.000 0.270 10 P C -0.389 176.890 177.300 -0.035 0.000 1.242 10 P CA 0.222 63.289 63.100 -0.054 0.000 0.768 10 P CB 0.962 32.627 31.700 -0.057 0.000 0.820 11 S N 1.820 117.503 115.700 -0.028 0.000 2.546 11 S HA 0.264 4.735 4.470 0.001 0.000 0.282 11 S C 1.471 176.061 174.600 -0.016 0.000 1.074 11 S CA 0.439 58.625 58.200 -0.023 0.000 1.254 11 S CB 0.039 63.220 63.200 -0.032 0.000 1.103 11 S HN 0.638 nan 8.310 nan 0.000 0.589 12 G N 1.711 110.506 108.800 -0.007 0.000 2.228 12 G HA2 -0.260 3.700 3.960 0.001 0.000 0.270 12 G HA3 -0.260 3.700 3.960 0.001 0.000 0.270 12 G C 0.196 175.078 174.900 -0.029 0.000 0.976 12 G CA 0.751 45.853 45.100 0.003 0.000 0.636 12 G HN 1.079 nan 8.290 nan 0.000 0.542 13 V N 2.392 122.284 119.914 -0.037 0.000 2.349 13 V HA 0.698 4.819 4.120 0.001 0.000 0.284 13 V C 0.002 176.055 176.094 -0.069 0.000 1.014 13 V CA -0.786 61.480 62.300 -0.057 0.000 0.826 13 V CB 0.924 32.718 31.823 -0.048 0.000 1.009 13 V HN 0.754 nan 8.190 nan 0.000 0.431 14 I N 4.395 124.922 120.570 -0.071 0.000 2.382 14 I HA 0.632 4.803 4.170 0.001 0.000 0.286 14 I C 0.367 176.448 176.117 -0.060 0.000 1.002 14 I CA -0.399 60.864 61.300 -0.062 0.000 1.135 14 I CB 1.898 39.872 38.000 -0.044 0.000 1.288 14 I HN 0.605 nan 8.210 nan 0.000 0.448 15 T N 1.960 116.480 114.554 -0.057 0.000 2.926 15 T HA 0.148 4.499 4.350 0.001 0.000 0.307 15 T C 0.959 175.668 174.700 0.014 0.000 1.059 15 T CA -0.459 61.633 62.100 -0.013 0.000 1.122 15 T CB 1.634 70.484 68.868 -0.030 0.000 0.972 15 T HN 0.677 nan 8.240 nan 0.000 0.545 16 I N 2.460 123.046 120.570 0.026 0.000 2.761 16 I HA 0.028 4.199 4.170 0.001 0.000 0.266 16 I C 2.059 178.229 176.117 0.087 0.000 1.239 16 I CA 1.453 62.783 61.300 0.049 0.000 1.451 16 I CB -0.787 37.223 38.000 0.016 0.000 1.096 16 I HN 0.943 nan 8.210 nan 0.000 0.465 17 G N -0.312 108.518 108.800 0.050 0.000 2.408 17 G HA2 -0.196 3.764 3.960 0.001 0.000 0.215 17 G HA3 -0.196 3.764 3.960 0.001 0.000 0.215 17 G C 1.453 176.361 174.900 0.013 0.000 1.156 17 G CA 0.718 45.836 45.100 0.030 0.000 0.793 17 G HN 0.485 nan 8.290 nan 0.000 0.535 18 N N -0.683 118.025 118.700 0.013 0.000 2.106 18 N HA -0.134 4.607 4.740 0.001 0.000 0.188 18 N C 1.893 177.393 175.510 -0.016 0.000 1.029 18 N CA 1.082 54.129 53.050 -0.005 0.000 0.848 18 N CB -0.313 38.172 38.487 -0.002 0.000 1.007 18 N HN 0.422 nan 8.380 nan 0.000 0.423 19 Y N 1.797 122.031 120.300 -0.109 0.000 2.053 19 Y HA -0.221 4.329 4.550 0.001 0.000 0.277 19 Y C 2.065 177.896 175.900 -0.115 0.000 1.159 19 Y CA 1.576 59.599 58.100 -0.129 0.000 1.125 19 Y CB -0.219 38.171 38.460 -0.116 0.000 0.969 19 Y HN -0.002 nan 8.280 nan 0.000 0.492 20 I N -0.257 120.255 120.570 -0.097 0.000 2.394 20 I HA -0.223 3.948 4.170 0.001 0.000 0.251 20 I C 2.271 178.283 176.117 -0.175 0.000 1.136 20 I CA 1.484 62.688 61.300 -0.160 0.000 1.425 20 I CB -0.607 37.387 38.000 -0.009 0.000 1.079 20 I HN 0.410 nan 8.210 nan 0.000 0.425 21 G N -0.765 107.956 108.800 -0.132 0.000 3.088 21 G HA2 0.428 4.389 3.960 0.001 0.000 0.217 21 G HA3 0.428 4.389 3.960 0.001 0.000 0.217 21 G C 0.878 175.669 174.900 -0.182 0.000 1.159 21 G CA 0.745 45.770 45.100 -0.127 0.000 0.760 21 G HN 0.474 nan 8.290 nan 0.000 0.550 22 A N -0.830 121.832 122.820 -0.263 0.000 1.592 22 A HA 0.304 4.625 4.320 0.001 0.000 0.195 22 A C 1.486 178.727 177.584 -0.573 0.000 1.632 22 A CA 0.506 52.303 52.037 -0.401 0.000 1.481 22 A CB -0.565 18.318 19.000 -0.196 0.000 1.388 22 A HN 0.135 nan 8.150 nan 0.000 0.540 23 L N 1.306 122.336 121.223 -0.323 0.000 1.990 23 L HA -0.052 4.288 4.340 0.001 0.000 0.213 23 L C 2.354 179.008 176.870 -0.360 0.000 1.072 23 L CA 2.689 57.379 54.840 -0.251 0.000 0.755 23 L CB -0.726 41.210 42.059 -0.204 0.000 0.889 23 L HN 0.556 nan 8.230 nan 0.000 0.432 24 R N -1.032 119.093 120.500 -0.624 0.000 2.261 24 R HA -0.230 4.111 4.340 0.001 0.000 0.236 24 R C 2.215 178.304 176.300 -0.353 0.000 1.141 24 R CA 1.658 57.367 56.100 -0.651 0.000 1.001 24 R CB -0.106 29.568 30.300 -1.044 0.000 0.866 24 R HN 0.614 nan 8.270 nan 0.000 0.468 25 Q N -0.792 118.775 119.800 -0.389 0.000 2.123 25 Q HA -0.086 4.255 4.340 0.001 0.000 0.196 25 Q C 1.459 177.342 176.000 -0.195 0.000 0.958 25 Q CA 0.957 56.567 55.803 -0.321 0.000 0.841 25 Q CB 0.015 28.486 28.738 -0.445 0.000 0.915 25 Q HN 0.259 nan 8.270 nan 0.000 0.455 26 F N 0.093 120.006 119.950 -0.061 0.000 2.171 26 F HA -0.188 4.340 4.527 0.001 0.000 0.300 26 F C 2.261 178.085 175.800 0.040 0.000 1.090 26 F CA 0.654 58.669 58.000 0.025 0.000 1.293 26 F CB -0.899 38.130 39.000 0.048 0.000 1.013 26 F HN -0.064 nan 8.300 nan 0.000 0.486 27 V N -0.200 119.805 119.914 0.152 0.000 2.439 27 V HA -0.319 3.801 4.120 0.001 0.000 0.253 27 V C 2.359 178.566 176.094 0.188 0.000 1.074 27 V CA 2.257 64.632 62.300 0.126 0.000 1.076 27 V CB -0.497 31.365 31.823 0.065 0.000 0.664 27 V HN 0.405 nan 8.190 nan 0.000 0.461 28 E N -0.431 119.864 120.200 0.158 0.000 2.045 28 E HA -0.043 4.308 4.350 0.001 0.000 0.190 28 E C 2.298 179.050 176.600 0.253 0.000 0.968 28 E CA 0.447 56.967 56.400 0.199 0.000 0.813 28 E CB -0.042 29.719 29.700 0.102 0.000 0.780 28 E HN 0.484 nan 8.360 nan 0.000 0.455 29 L N 1.746 123.094 121.223 0.209 0.000 2.103 29 L HA -0.309 4.031 4.340 0.001 0.000 0.215 29 L C 2.872 179.898 176.870 0.260 0.000 1.080 29 L CA 1.974 56.965 54.840 0.250 0.000 0.764 29 L CB -0.989 41.191 42.059 0.202 0.000 0.890 29 L HN 0.390 nan 8.230 nan 0.000 0.435 30 Q N -0.135 119.778 119.800 0.188 0.000 2.325 30 Q HA -0.266 4.075 4.340 0.001 0.000 0.211 30 Q C 1.220 177.166 176.000 -0.091 0.000 0.988 30 Q CA 2.145 57.963 55.803 0.026 0.000 0.887 30 Q CB -0.563 28.152 28.738 -0.038 0.000 0.915 30 Q HN 0.599 nan 8.270 nan 0.000 0.440 31 H N -0.532 118.621 119.070 0.138 0.000 2.526 31 H HA 0.164 4.720 4.556 0.001 0.000 0.274 31 H C 0.870 176.258 175.328 0.100 0.000 0.999 31 H CA 0.383 56.491 56.048 0.099 0.000 1.157 31 H CB 0.616 30.427 29.762 0.081 0.000 1.407 31 H HN 0.299 nan 8.280 nan 0.000 0.568 32 E N -0.783 119.555 120.200 0.229 0.000 2.444 32 E HA 0.096 4.446 4.350 0.001 0.000 0.203 32 E C -0.305 176.338 176.600 0.073 0.000 0.847 32 E CA 0.406 56.901 56.400 0.158 0.000 1.142 32 E CB 0.413 30.245 29.700 0.221 0.000 1.125 32 E HN 0.252 nan 8.360 nan 0.000 0.521 33 Y N 0.708 121.036 120.300 0.046 0.000 2.654 33 Y HA 0.371 4.922 4.550 0.001 0.000 0.328 33 Y C 0.725 176.615 175.900 -0.017 0.000 1.174 33 Y CA -0.972 57.147 58.100 0.031 0.000 1.293 33 Y CB 0.530 39.019 38.460 0.049 0.000 1.464 33 Y HN -0.230 nan 8.280 nan 0.000 0.559 34 N N 0.614 119.418 118.700 0.174 0.000 2.546 34 N HA 0.340 5.081 4.740 0.001 0.000 0.238 34 N C -1.714 173.749 175.510 -0.079 0.000 0.984 34 N CA -0.226 52.830 53.050 0.011 0.000 0.935 34 N CB 0.393 38.914 38.487 0.056 0.000 1.122 34 N HN 0.469 nan 8.380 nan 0.000 0.510 35 C N 3.092 122.216 119.300 -0.293 0.000 2.401 35 C HA 0.398 4.859 4.460 0.001 0.000 0.365 35 C C -0.405 174.051 174.990 -0.889 0.000 1.250 35 C CA -0.484 58.185 59.018 -0.582 0.000 2.131 35 C CB -0.749 26.512 27.740 -0.797 0.000 2.445 35 C HN 0.588 nan 8.230 nan 0.000 0.550 36 Y N 1.413 121.213 120.300 -0.835 0.000 2.363 36 Y HA 0.495 5.046 4.550 0.001 0.000 0.325 36 Y C -0.405 174.816 175.900 -1.131 0.000 0.984 36 Y CA -0.480 57.168 58.100 -0.753 0.000 1.248 36 Y CB 0.584 38.778 38.460 -0.443 0.000 1.116 36 Y HN 0.541 nan 8.280 nan 0.000 0.470 37 F N 2.788 122.465 119.950 -0.456 0.000 2.361 37 F HA 0.421 4.948 4.527 0.001 0.000 0.364 37 F C 0.028 175.367 175.800 -0.768 0.000 1.117 37 F CA -1.377 56.253 58.000 -0.617 0.000 1.071 37 F CB 0.910 39.620 39.000 -0.483 0.000 1.188 37 F HN 0.374 nan 8.300 nan 0.000 0.464 38 C N 6.621 125.462 119.300 -0.764 0.000 2.319 38 C HA 0.609 5.069 4.460 0.001 0.000 0.323 38 C C 0.320 174.968 174.990 -0.570 0.000 1.277 38 C CA -0.959 57.477 59.018 -0.970 0.000 1.517 38 C CB -0.768 26.464 27.740 -0.846 0.000 2.206 38 C HN 0.723 nan 8.230 nan 0.000 0.486 39 I N 7.503 127.753 120.570 -0.534 0.000 2.357 39 I HA 0.047 4.218 4.170 0.001 0.000 0.300 39 I C 0.989 176.970 176.117 -0.227 0.000 1.159 39 I CA 0.077 61.176 61.300 -0.336 0.000 1.339 39 I CB 0.366 38.190 38.000 -0.293 0.000 1.458 39 I HN 0.683 nan 8.210 nan 0.000 0.577 40 V N 3.129 122.968 119.914 -0.126 0.000 1.983 40 V HA -0.019 4.102 4.120 0.001 0.000 0.237 40 V C 1.305 177.389 176.094 -0.017 0.000 1.601 40 V CA -0.224 62.062 62.300 -0.023 0.000 1.566 40 V CB -0.854 31.095 31.823 0.209 0.000 1.557 40 V HN 0.743 nan 8.190 nan 0.000 0.500 41 D N 1.946 122.302 120.400 -0.072 0.000 2.178 41 D HA -0.269 4.372 4.640 0.001 0.000 0.201 41 D C 1.667 177.935 176.300 -0.054 0.000 0.980 41 D CA 1.382 55.346 54.000 -0.059 0.000 0.842 41 D CB -0.038 40.719 40.800 -0.071 0.000 0.948 41 D HN 0.644 nan 8.370 nan 0.000 0.472 42 Q N -0.715 119.033 119.800 -0.087 0.000 2.364 42 Q HA -0.114 4.226 4.340 0.001 0.000 0.207 42 Q C 1.616 177.551 176.000 -0.109 0.000 0.970 42 Q CA 0.868 56.605 55.803 -0.109 0.000 0.888 42 Q CB -0.098 28.550 28.738 -0.150 0.000 0.951 42 Q HN 0.604 nan 8.270 nan 0.000 0.469 43 H N -1.179 117.877 119.070 -0.023 0.000 2.431 43 H HA 0.091 4.647 4.556 0.001 0.000 0.295 43 H C 2.009 177.301 175.328 -0.060 0.000 1.038 43 H CA 0.674 56.707 56.048 -0.025 0.000 1.360 43 H CB 0.279 30.029 29.762 -0.019 0.000 1.433 43 H HN 0.266 nan 8.280 nan 0.000 0.536 44 A N 0.895 123.754 122.820 0.065 0.000 1.940 44 A HA -0.175 4.145 4.320 0.001 0.000 0.219 44 A C 1.876 179.451 177.584 -0.015 0.000 1.176 44 A CA 1.357 53.398 52.037 0.007 0.000 0.631 44 A CB -0.572 18.421 19.000 -0.011 0.000 0.814 44 A HN 0.316 nan 8.150 nan 0.000 0.446 45 I N 1.289 121.843 120.570 -0.028 0.000 3.294 45 I HA -0.126 4.045 4.170 0.001 0.000 0.287 45 I C 2.036 178.121 176.117 -0.052 0.000 1.328 45 I CA 1.579 62.844 61.300 -0.059 0.000 1.375 45 I CB -0.560 37.399 38.000 -0.069 0.000 1.045 45 I HN 0.511 nan 8.210 nan 0.000 0.522 46 T N -2.964 111.577 114.554 -0.021 0.000 3.081 46 T HA 0.184 4.535 4.350 0.001 0.000 0.255 46 T C 0.594 175.288 174.700 -0.011 0.000 1.113 46 T CA 0.369 62.465 62.100 -0.007 0.000 1.082 46 T CB -0.531 68.336 68.868 -0.002 0.000 0.939 46 T HN 0.079 nan 8.240 nan 0.000 0.506 47 V N -3.935 115.970 119.914 -0.015 0.000 3.001 47 V HA 0.695 4.816 4.120 0.001 0.000 0.314 47 V C -0.365 175.749 176.094 0.034 0.000 1.099 47 V CA -2.555 59.764 62.300 0.032 0.000 0.989 47 V CB 1.072 32.921 31.823 0.043 0.000 1.040 47 V HN 0.323 nan 8.190 nan 0.000 0.434 48 W N 1.111 122.412 121.300 0.002 0.000 2.317 48 W HA 0.390 5.051 4.660 0.001 0.000 0.350 48 W C 0.398 176.918 176.519 0.002 0.000 1.258 48 W CA 1.197 58.544 57.345 0.004 0.000 1.336 48 W CB 0.298 29.762 29.460 0.005 0.000 1.201 48 W HN 0.661 nan 8.180 nan 0.000 0.599 49 Q N 1.654 121.594 119.800 0.232 0.000 2.468 49 Q HA 0.044 4.385 4.340 0.001 0.000 0.263 49 Q C -1.845 174.286 176.000 0.219 0.000 0.979 49 Q CA -0.888 55.015 55.803 0.166 0.000 0.932 49 Q CB 1.676 30.423 28.738 0.016 0.000 1.462 49 Q HN 0.546 nan 8.270 nan 0.000 0.403 50 D N 2.818 123.347 120.400 0.216 0.000 2.339 50 D HA 0.278 4.919 4.640 0.001 0.000 0.241 50 D C -1.580 174.797 176.300 0.128 0.000 1.183 50 D CA -1.609 52.521 54.000 0.216 0.000 0.859 50 D CB 1.284 42.200 40.800 0.195 0.000 1.067 50 D HN 0.031 nan 8.370 nan 0.000 0.484 51 P HA -0.290 nan 4.420 nan 0.000 0.220 51 P C 0.964 178.310 177.300 0.076 0.000 1.155 51 P CA 1.247 64.383 63.100 0.059 0.000 0.880 51 P CB -0.057 31.675 31.700 0.054 0.000 0.790 52 H N -0.950 118.143 119.070 0.038 0.000 2.457 52 H HA -0.073 4.483 4.556 0.001 0.000 0.294 52 H C 1.790 177.138 175.328 0.032 0.000 1.064 52 H CA 1.082 57.149 56.048 0.032 0.000 1.330 52 H CB 0.118 29.901 29.762 0.034 0.000 1.395 52 H HN 0.064 nan 8.280 nan 0.000 0.541 53 E N 0.858 121.043 120.200 -0.024 0.000 2.016 53 E HA -0.116 4.235 4.350 0.001 0.000 0.190 53 E C 2.475 179.025 176.600 -0.083 0.000 0.985 53 E CA 0.494 56.855 56.400 -0.064 0.000 0.802 53 E CB -0.409 29.319 29.700 0.047 0.000 0.762 53 E HN 0.352 nan 8.360 nan 0.000 0.448 54 L N 1.611 122.814 121.223 -0.034 0.000 1.997 54 L HA -0.245 4.096 4.340 0.001 0.000 0.216 54 L C 2.547 179.376 176.870 -0.067 0.000 1.074 54 L CA 2.011 56.828 54.840 -0.039 0.000 0.763 54 L CB -0.558 41.485 42.059 -0.026 0.000 0.890 54 L HN -0.013 nan 8.230 nan 0.000 0.434 55 R N -0.754 119.698 120.500 -0.080 0.000 2.115 55 R HA -0.255 4.086 4.340 0.001 0.000 0.239 55 R C 2.426 178.657 176.300 -0.116 0.000 1.133 55 R CA 2.109 58.156 56.100 -0.088 0.000 0.935 55 R CB -0.657 29.593 30.300 -0.083 0.000 0.853 55 R HN 0.472 nan 8.270 nan 0.000 0.433 56 Q N 0.107 119.788 119.800 -0.197 0.000 2.096 56 Q HA -0.086 4.254 4.340 0.001 0.000 0.204 56 Q C 1.591 177.542 176.000 -0.081 0.000 0.982 56 Q CA 1.889 57.589 55.803 -0.172 0.000 0.850 56 Q CB -0.224 28.344 28.738 -0.284 0.000 0.901 56 Q HN 0.379 nan 8.270 nan 0.000 0.422 57 N N -0.423 118.235 118.700 -0.070 0.000 2.309 57 N HA -0.081 4.659 4.740 0.001 0.000 0.182 57 N C 1.594 177.081 175.510 -0.038 0.000 1.018 57 N CA 0.944 53.973 53.050 -0.036 0.000 0.876 57 N CB -0.046 38.422 38.487 -0.032 0.000 0.972 57 N HN 0.359 nan 8.380 nan 0.000 0.434 58 I N 0.900 121.436 120.570 -0.056 0.000 2.202 58 I HA -0.193 3.977 4.170 0.001 0.000 0.242 58 I C 2.254 178.334 176.117 -0.061 0.000 1.091 58 I CA 0.951 62.209 61.300 -0.069 0.000 1.368 58 I CB -0.115 37.842 38.000 -0.073 0.000 1.058 58 I HN 0.041 nan 8.210 nan 0.000 0.410 59 R N 0.218 120.690 120.500 -0.045 0.000 2.115 59 R HA -0.073 4.268 4.340 0.001 0.000 0.230 59 R C 2.451 178.748 176.300 -0.006 0.000 1.111 59 R CA 0.830 56.910 56.100 -0.033 0.000 0.976 59 R CB -0.236 30.045 30.300 -0.032 0.000 0.870 59 R HN 0.313 nan 8.270 nan 0.000 0.445 60 R N 0.497 121.012 120.500 0.025 0.000 2.073 60 R HA -0.136 4.205 4.340 0.001 0.000 0.234 60 R C 2.234 178.616 176.300 0.137 0.000 1.134 60 R CA 1.181 57.356 56.100 0.124 0.000 0.952 60 R CB -0.376 29.994 30.300 0.116 0.000 0.850 60 R HN 0.083 nan 8.270 nan 0.000 0.433 61 L N 0.681 121.932 121.223 0.047 0.000 1.970 61 L HA -0.135 4.205 4.340 0.001 0.000 0.212 61 L C 2.252 179.138 176.870 0.028 0.000 1.071 61 L CA 2.234 57.097 54.840 0.037 0.000 0.751 61 L CB -0.977 41.046 42.059 -0.061 0.000 0.889 61 L HN 0.166 nan 8.230 nan 0.000 0.432 62 A N -0.759 122.014 122.820 -0.078 0.000 1.948 62 A HA -0.169 4.152 4.320 0.001 0.000 0.220 62 A C 2.397 179.927 177.584 -0.090 0.000 1.177 62 A CA 2.154 54.115 52.037 -0.127 0.000 0.636 62 A CB -1.134 17.784 19.000 -0.137 0.000 0.815 62 A HN 0.621 nan 8.150 nan 0.000 0.449 63 A N -0.597 122.206 122.820 -0.028 0.000 1.872 63 A HA 0.082 4.402 4.320 0.001 0.000 0.214 63 A C 2.162 179.800 177.584 0.089 0.000 1.187 63 A CA 1.219 53.238 52.037 -0.031 0.000 0.614 63 A CB -0.561 18.413 19.000 -0.044 0.000 0.826 63 A HN 0.446 nan 8.150 nan 0.000 0.442 64 L N -1.809 119.554 121.223 0.234 0.000 1.990 64 L HA -0.269 4.072 4.340 0.001 0.000 0.213 64 L C 2.609 179.512 176.870 0.054 0.000 1.072 64 L CA 1.829 56.779 54.840 0.184 0.000 0.755 64 L CB -0.572 41.544 42.059 0.096 0.000 0.889 64 L HN 0.492 nan 8.230 nan 0.000 0.432 65 Y N -0.318 119.903 120.300 -0.131 0.000 2.165 65 Y HA -0.271 4.280 4.550 0.001 0.000 0.286 65 Y C 2.381 178.134 175.900 -0.245 0.000 1.155 65 Y CA 1.471 59.447 58.100 -0.206 0.000 1.164 65 Y CB -0.360 37.933 38.460 -0.279 0.000 0.978 65 Y HN 0.093 nan 8.280 nan 0.000 0.513 66 L N -1.395 119.702 121.223 -0.209 0.000 2.093 66 L HA -0.186 4.155 4.340 0.001 0.000 0.208 66 L C 2.619 179.302 176.870 -0.312 0.000 1.085 66 L CA 0.923 55.474 54.840 -0.483 0.000 0.755 66 L CB -0.755 40.575 42.059 -1.214 0.000 0.904 66 L HN 0.189 nan 8.230 nan 0.000 0.435 67 A N -0.360 122.363 122.820 -0.161 0.000 1.902 67 A HA -0.153 4.168 4.320 0.001 0.000 0.217 67 A C 2.293 179.903 177.584 0.045 0.000 1.181 67 A CA 1.716 53.800 52.037 0.078 0.000 0.623 67 A CB -0.791 18.316 19.000 0.178 0.000 0.818 67 A HN 0.192 nan 8.150 nan 0.000 0.443 68 V N -1.263 118.632 119.914 -0.031 0.000 2.626 68 V HA 0.117 4.237 4.120 0.001 0.000 0.252 68 V C 1.858 177.964 176.094 0.020 0.000 1.067 68 V CA 1.781 64.068 62.300 -0.022 0.000 1.081 68 V CB -0.341 31.420 31.823 -0.102 0.000 0.686 68 V HN 1.089 nan 8.190 nan 0.000 0.468 69 G N -0.952 107.846 108.800 -0.002 0.000 2.321 69 G HA2 -0.114 3.847 3.960 0.001 0.000 0.174 69 G HA3 -0.114 3.847 3.960 0.001 0.000 0.174 69 G C -0.054 174.861 174.900 0.026 0.000 1.008 69 G CA -0.522 44.602 45.100 0.041 0.000 0.739 69 G HN 0.207 nan 8.290 nan 0.000 0.502 70 I N 2.408 122.955 120.570 -0.039 0.000 2.664 70 I HA 0.133 4.303 4.170 0.001 0.000 0.284 70 I C 0.087 176.201 176.117 -0.005 0.000 1.154 70 I CA -0.267 61.024 61.300 -0.015 0.000 1.402 70 I CB 0.587 38.561 38.000 -0.043 0.000 1.395 70 I HN 0.079 nan 8.210 nan 0.000 0.545 71 D N 10.610 131.029 120.400 0.031 0.000 2.352 71 D HA 0.114 4.754 4.640 0.001 0.000 0.245 71 D C -1.310 174.997 176.300 0.011 0.000 1.224 71 D CA -1.768 52.254 54.000 0.036 0.000 0.879 71 D CB 1.463 42.280 40.800 0.028 0.000 1.057 71 D HN 0.314 nan 8.370 nan 0.000 0.491 72 P HA -0.133 nan 4.420 nan 0.000 0.226 72 P C 1.171 178.474 177.300 0.006 0.000 1.153 72 P CA 0.993 64.092 63.100 -0.001 0.000 0.777 72 P CB 0.156 31.851 31.700 -0.008 0.000 0.794 73 T N -3.493 111.075 114.554 0.023 0.000 2.937 73 T HA -0.046 4.304 4.350 0.001 0.000 0.260 73 T C 2.119 176.810 174.700 -0.015 0.000 1.051 73 T CA 0.738 62.849 62.100 0.018 0.000 1.141 73 T CB -0.670 68.226 68.868 0.047 0.000 0.879 73 T HN -0.045 nan 8.240 nan 0.000 0.459 74 Q N 1.508 121.290 119.800 -0.030 0.000 2.187 74 Q HA 0.465 4.806 4.340 0.001 0.000 0.199 74 Q C 0.734 176.654 176.000 -0.133 0.000 0.957 74 Q CA 0.910 56.662 55.803 -0.086 0.000 0.857 74 Q CB -0.035 28.597 28.738 -0.176 0.000 0.929 74 Q HN 0.800 nan 8.270 nan 0.000 0.453 75 A N -1.333 121.416 122.820 -0.118 0.000 2.430 75 A HA 0.690 5.010 4.320 0.001 0.000 0.300 75 A C -0.879 176.598 177.584 -0.179 0.000 1.124 75 A CA -0.621 51.301 52.037 -0.192 0.000 0.766 75 A CB 1.752 20.702 19.000 -0.084 0.000 1.328 75 A HN 0.028 nan 8.150 nan 0.000 0.424 76 T N 1.839 116.204 114.554 -0.314 0.000 2.853 76 T HA 0.441 4.791 4.350 0.001 0.000 0.317 76 T C -0.766 173.955 174.700 0.035 0.000 1.059 76 T CA 0.049 62.045 62.100 -0.173 0.000 0.954 76 T CB -0.117 68.553 68.868 -0.330 0.000 0.994 76 T HN 0.502 nan 8.240 nan 0.000 0.479 77 L N 6.633 127.916 121.223 0.101 0.000 2.282 77 L HA 0.835 5.176 4.340 0.001 0.000 0.288 77 L C -1.038 175.944 176.870 0.186 0.000 1.033 77 L CA -0.436 54.461 54.840 0.094 0.000 0.807 77 L CB 0.017 42.083 42.059 0.012 0.000 1.209 77 L HN 0.569 nan 8.230 nan 0.000 0.423 78 F N 3.284 123.179 119.950 -0.092 0.000 2.741 78 F HA 0.636 5.163 4.527 0.001 0.000 0.313 78 F C -1.343 174.405 175.800 -0.087 0.000 1.153 78 F CA -1.545 56.416 58.000 -0.066 0.000 0.931 78 F CB 0.666 39.657 39.000 -0.015 0.000 1.335 78 F HN 0.206 nan 8.300 nan 0.000 0.460 79 I N 2.653 123.198 120.570 -0.041 0.000 2.342 79 I HA 0.187 4.358 4.170 0.001 0.000 0.291 79 I C 1.358 177.439 176.117 -0.059 0.000 1.010 79 I CA -0.344 60.877 61.300 -0.131 0.000 1.308 79 I CB 1.618 39.587 38.000 -0.051 0.000 1.400 79 I HN 0.883 nan 8.210 nan 0.000 0.488 80 Q N 3.873 123.544 119.800 -0.215 0.000 2.062 80 Q HA -0.278 4.063 4.340 0.001 0.000 0.209 80 Q C 2.142 178.059 176.000 -0.140 0.000 0.996 80 Q CA 2.842 58.511 55.803 -0.223 0.000 0.859 80 Q CB 0.064 28.647 28.738 -0.258 0.000 0.920 80 Q HN 0.893 nan 8.270 nan 0.000 0.415 81 S N -0.349 115.300 115.700 -0.085 0.000 2.442 81 S HA -0.148 4.322 4.470 0.001 0.000 0.236 81 S C 1.216 175.819 174.600 0.004 0.000 1.007 81 S CA 1.291 59.466 58.200 -0.042 0.000 0.965 81 S CB -0.235 62.940 63.200 -0.042 0.000 0.773 81 S HN 0.442 nan 8.310 nan 0.000 0.504 82 E N 0.475 120.696 120.200 0.035 0.000 2.512 82 E HA 0.126 4.476 4.350 0.001 0.000 0.195 82 E C -0.690 175.959 176.600 0.082 0.000 1.083 82 E CA 0.070 56.505 56.400 0.058 0.000 0.873 82 E CB 0.272 30.016 29.700 0.073 0.000 0.897 82 E HN 0.348 nan 8.360 nan 0.000 0.514 83 V N 1.786 121.759 119.914 0.099 0.000 2.380 83 V HA 0.099 4.219 4.120 0.001 0.000 0.268 83 V C -1.975 174.213 176.094 0.158 0.000 1.008 83 V CA -1.149 61.236 62.300 0.141 0.000 0.823 83 V CB 1.441 33.409 31.823 0.242 0.000 1.053 83 V HN -0.033 nan 8.190 nan 0.000 0.446 84 P HA -0.243 nan 4.420 nan 0.000 0.218 84 P C 1.761 179.112 177.300 0.085 0.000 1.146 84 P CA 1.837 64.978 63.100 0.068 0.000 0.820 84 P CB 0.335 32.054 31.700 0.032 0.000 0.778 85 A N -0.379 122.495 122.820 0.090 0.000 1.915 85 A HA -0.325 3.995 4.320 0.001 0.000 0.220 85 A C 1.952 179.550 177.584 0.022 0.000 1.198 85 A CA 2.332 54.383 52.037 0.023 0.000 0.647 85 A CB -1.948 17.029 19.000 -0.037 0.000 0.825 85 A HN 0.240 nan 8.150 nan 0.000 0.456 86 H N -0.509 118.554 119.070 -0.011 0.000 2.357 86 H HA -0.054 4.503 4.556 0.001 0.000 0.296 86 H C 2.346 177.656 175.328 -0.030 0.000 1.108 86 H CA 1.961 57.999 56.048 -0.015 0.000 1.273 86 H CB -0.306 29.479 29.762 0.038 0.000 1.367 86 H HN 0.549 nan 8.280 nan 0.000 0.498 87 A N 0.298 123.188 122.820 0.117 0.000 2.067 87 A HA -0.113 4.207 4.320 0.001 0.000 0.217 87 A C 2.074 179.700 177.584 0.069 0.000 1.156 87 A CA 0.998 53.075 52.037 0.066 0.000 0.683 87 A CB -0.113 18.912 19.000 0.041 0.000 0.808 87 A HN 0.474 nan 8.150 nan 0.000 0.455 88 Q N -0.528 119.300 119.800 0.047 0.000 2.062 88 Q HA 0.022 4.362 4.340 0.001 0.000 0.196 88 Q C 2.456 178.482 176.000 0.043 0.000 0.967 88 Q CA 1.107 56.941 55.803 0.052 0.000 0.832 88 Q CB -0.348 28.398 28.738 0.013 0.000 0.899 88 Q HN 0.618 nan 8.270 nan 0.000 0.442 89 A N 1.507 124.304 122.820 -0.039 0.000 1.908 89 A HA -0.166 4.154 4.320 0.001 0.000 0.218 89 A C 2.335 179.849 177.584 -0.117 0.000 1.181 89 A CA 1.696 53.663 52.037 -0.118 0.000 0.627 89 A CB -0.843 18.034 19.000 -0.204 0.000 0.818 89 A HN 0.394 nan 8.150 nan 0.000 0.445 90 A N -1.458 121.326 122.820 -0.060 0.000 1.940 90 A HA -0.206 4.114 4.320 0.001 0.000 0.219 90 A C 2.094 179.662 177.584 -0.028 0.000 1.176 90 A CA 1.399 53.405 52.037 -0.052 0.000 0.631 90 A CB -0.818 18.184 19.000 0.004 0.000 0.814 90 A HN 0.891 nan 8.150 nan 0.000 0.446 91 W N -0.297 120.950 121.300 -0.089 0.000 2.436 91 W HA -0.080 4.580 4.660 0.001 0.000 0.284 91 W C 1.931 178.403 176.519 -0.078 0.000 1.225 91 W CA 1.430 58.732 57.345 -0.072 0.000 1.271 91 W CB -0.168 29.259 29.460 -0.055 0.000 1.114 91 W HN 0.350 nan 8.180 nan 0.000 0.559 92 M N 0.652 120.134 119.600 -0.197 0.000 2.064 92 M HA -0.250 4.231 4.480 0.001 0.000 0.260 92 M C 2.348 178.459 176.300 -0.316 0.000 1.073 92 M CA 1.843 56.996 55.300 -0.245 0.000 1.124 92 M CB -0.926 31.581 32.600 -0.155 0.000 1.326 92 M HN -0.148 nan 8.290 nan 0.000 0.410 93 L N -0.442 120.604 121.223 -0.295 0.000 2.043 93 L HA -0.290 4.051 4.340 0.001 0.000 0.212 93 L C 2.471 179.154 176.870 -0.312 0.000 1.075 93 L CA 1.416 56.084 54.840 -0.286 0.000 0.752 93 L CB -0.800 41.083 42.059 -0.293 0.000 0.891 93 L HN 0.436 nan 8.230 nan 0.000 0.432 94 Q N -1.061 118.508 119.800 -0.385 0.000 2.297 94 Q HA -0.214 4.127 4.340 0.001 0.000 0.208 94 Q C 2.195 177.894 176.000 -0.502 0.000 0.981 94 Q CA 1.360 56.900 55.803 -0.438 0.000 0.876 94 Q CB -0.126 28.296 28.738 -0.527 0.000 0.921 94 Q HN 0.623 nan 8.270 nan 0.000 0.446 95 C N -0.444 118.536 119.300 -0.533 0.000 2.673 95 C HA 0.111 4.572 4.460 0.001 0.000 0.264 95 C C 1.961 176.789 174.990 -0.271 0.000 1.304 95 C CA -0.269 58.498 59.018 -0.418 0.000 1.727 95 C CB -0.480 27.015 27.740 -0.407 0.000 1.932 95 C HN 0.535 nan 8.230 nan 0.000 0.563 96 I N -2.254 118.166 120.570 -0.250 0.000 3.927 96 I HA 0.395 4.566 4.170 0.001 0.000 0.332 96 I C -0.022 175.860 176.117 -0.392 0.000 1.485 96 I CA 0.141 61.304 61.300 -0.229 0.000 1.131 96 I CB 0.005 37.995 38.000 -0.017 0.000 1.092 96 I HN -0.024 nan 8.210 nan 0.000 0.410 97 V N 1.567 121.237 119.914 -0.406 0.000 2.513 97 V HA 0.489 4.610 4.120 0.001 0.000 0.299 97 V C -0.847 174.996 176.094 -0.419 0.000 1.035 97 V CA -0.467 61.599 62.300 -0.390 0.000 0.889 97 V CB 1.490 33.166 31.823 -0.244 0.000 0.988 97 V HN 0.215 nan 8.190 nan 0.000 0.440 98 Y N 5.579 125.839 120.300 -0.067 0.000 2.309 98 Y HA 0.376 4.926 4.550 0.001 0.000 0.327 98 Y C 1.389 177.243 175.900 -0.076 0.000 1.172 98 Y CA -0.259 57.805 58.100 -0.061 0.000 1.280 98 Y CB 0.686 39.121 38.460 -0.042 0.000 1.234 98 Y HN 0.575 nan 8.280 nan 0.000 0.512 99 I N 1.619 122.238 120.570 0.081 0.000 2.118 99 I HA -0.338 3.832 4.170 0.001 0.000 0.241 99 I C 2.411 178.524 176.117 -0.007 0.000 1.070 99 I CA 1.807 63.108 61.300 0.001 0.000 1.327 99 I CB -0.806 37.200 38.000 0.010 0.000 1.034 99 I HN 0.979 nan 8.210 nan 0.000 0.405 100 G N 0.651 109.474 108.800 0.037 0.000 2.574 100 G HA2 -0.314 3.647 3.960 0.001 0.000 0.220 100 G HA3 -0.314 3.647 3.960 0.001 0.000 0.220 100 G C 1.449 176.351 174.900 0.002 0.000 1.173 100 G CA 1.194 46.305 45.100 0.019 0.000 0.772 100 G HN 0.489 nan 8.290 nan 0.000 0.585 101 E N 0.025 120.243 120.200 0.030 0.000 2.171 101 E HA -0.106 4.244 4.350 0.001 0.000 0.197 101 E C 2.554 179.118 176.600 -0.059 0.000 0.997 101 E CA 0.689 57.092 56.400 0.005 0.000 0.810 101 E CB -0.194 29.525 29.700 0.032 0.000 0.738 101 E HN 0.460 nan 8.360 nan 0.000 0.467 102 L N 0.602 121.755 121.223 -0.117 0.000 2.072 102 L HA -0.140 4.200 4.340 0.001 0.000 0.205 102 L C 2.321 178.997 176.870 -0.324 0.000 1.079 102 L CA 1.031 55.736 54.840 -0.226 0.000 0.752 102 L CB -0.288 41.609 42.059 -0.271 0.000 0.906 102 L HN 0.117 nan 8.230 nan 0.000 0.436 103 E N 0.691 120.733 120.200 -0.264 0.000 2.015 103 E HA -0.221 4.130 4.350 0.001 0.000 0.191 103 E C 1.941 178.564 176.600 0.038 0.000 0.991 103 E CA 1.176 57.462 56.400 -0.191 0.000 0.802 103 E CB -0.126 29.569 29.700 -0.009 0.000 0.759 103 E HN 0.476 nan 8.360 nan 0.000 0.447 104 R N 0.806 121.324 120.500 0.030 0.000 2.421 104 R HA -0.045 4.295 4.340 0.001 0.000 0.208 104 R C 0.634 176.969 176.300 0.058 0.000 1.103 104 R CA 0.294 56.428 56.100 0.057 0.000 1.065 104 R CB -0.491 29.828 30.300 0.032 0.000 0.839 104 R HN 0.016 nan 8.270 nan 0.000 0.480 105 M N 2.720 122.352 119.600 0.053 0.000 2.435 105 M HA 0.028 4.509 4.480 0.001 0.000 0.338 105 M C -0.631 175.744 176.300 0.125 0.000 1.628 105 M CA 0.322 55.663 55.300 0.069 0.000 1.215 105 M CB 0.728 33.364 32.600 0.061 0.000 1.905 105 M HN 0.107 nan 8.290 nan 0.000 0.457 106 T N 5.962 120.554 114.554 0.064 0.000 3.333 106 T HA 0.066 4.417 4.350 0.001 0.000 0.240 106 T C 0.730 175.468 174.700 0.064 0.000 0.961 106 T CA 0.281 62.416 62.100 0.057 0.000 1.215 106 T CB -0.443 68.432 68.868 0.012 0.000 1.031 106 T HN 0.877 nan 8.240 nan 0.000 0.709 107 Q N -0.086 119.797 119.800 0.139 0.000 1.440 107 Q HA 0.031 4.372 4.340 0.001 0.000 0.127 107 Q C 0.619 176.764 176.000 0.240 0.000 0.640 107 Q CA -0.214 55.689 55.803 0.166 0.000 0.587 107 Q CB -0.425 28.441 28.738 0.213 0.000 1.015 107 Q HN 0.567 nan 8.270 nan 0.000 0.329 108 F N 2.239 122.250 119.950 0.102 0.000 2.802 108 F HA 0.153 4.680 4.527 0.001 0.000 0.302 108 F C 1.677 177.517 175.800 0.067 0.000 1.211 108 F CA 1.642 59.702 58.000 0.100 0.000 1.431 108 F CB -0.213 38.840 39.000 0.088 0.000 1.114 108 F HN 0.094 nan 8.300 nan 0.000 0.567 109 K N 0.453 120.857 120.400 0.005 0.000 2.362 109 K HA -0.024 4.297 4.320 0.001 0.000 0.200 109 K C 1.713 178.232 176.600 -0.135 0.000 1.046 109 K CA 1.285 57.530 56.287 -0.069 0.000 0.952 109 K CB -1.696 nan 32.500 nan 0.000 0.753 109 K HN 0.530 nan 8.250 nan 0.000 0.466 110 E N 0.536 120.664 120.200 -0.120 0.000 2.510 110 E HA -0.022 4.329 4.350 0.001 0.000 0.202 110 E C 2.075 178.552 176.600 -0.206 0.000 1.072 110 E CA 1.387 57.722 56.400 -0.108 0.000 0.883 110 E CB -1.472 28.215 29.700 -0.022 0.000 0.818 110 E HN 0.824 nan 8.360 nan 0.000 0.548 111 K N -0.630 119.533 120.400 -0.396 0.000 2.574 111 K HA 0.408 4.728 4.320 0.001 0.000 0.193 111 K C 1.661 178.146 176.600 -0.191 0.000 1.035 111 K CA 1.399 57.440 56.287 -0.412 0.000 0.982 111 K CB -1.544 nan 32.500 nan 0.000 0.795 111 K HN 1.772 nan 8.250 nan 0.000 0.491 112 S N -1.537 114.083 115.700 -0.134 0.000 3.631 112 S HA 0.212 4.683 4.470 0.001 0.000 0.366 112 S C 1.226 175.791 174.600 -0.058 0.000 0.993 112 S CA 1.034 59.190 58.200 -0.074 0.000 1.167 112 S CB -2.595 nan 63.200 nan 0.000 0.909 112 S HN 2.307 nan 8.310 nan 0.000 0.478 113 A N -0.409 122.374 122.820 -0.062 0.000 2.715 113 A HA 0.399 4.719 4.320 0.001 0.000 0.301 113 A C 1.541 179.106 177.584 -0.031 0.000 1.515 113 A CA 1.604 53.617 52.037 -0.041 0.000 0.816 113 A CB -1.857 17.127 19.000 -0.026 0.000 1.004 113 A HN 3.033 nan 8.150 nan 0.000 0.483 114 G N -4.165 104.611 108.800 -0.040 0.000 2.226 114 G HA2 0.315 4.275 3.960 0.001 0.000 0.176 114 G HA3 0.315 4.275 3.960 0.001 0.000 0.176 114 G C 0.621 175.510 174.900 -0.018 0.000 1.042 114 G CA 1.290 46.377 45.100 -0.023 0.000 0.732 114 G HN 2.000 nan 8.290 nan 0.000 0.494 115 K N -1.169 119.213 120.400 -0.029 0.000 2.137 115 K HA 0.667 4.988 4.320 0.001 0.000 0.202 115 K C 2.313 178.912 176.600 -0.002 0.000 1.052 115 K CA 2.414 58.692 56.287 -0.016 0.000 0.961 115 K CB -1.233 31.253 32.500 -0.024 0.000 0.741 115 K HN 2.257 nan 8.250 nan 0.000 0.452 116 E N -1.659 118.539 120.200 -0.004 0.000 4.537 116 E HA -0.252 4.099 4.350 0.001 0.000 0.247 116 E C 1.566 178.188 176.600 0.037 0.000 0.792 116 E CA 2.282 58.695 56.400 0.021 0.000 1.356 116 E CB -2.429 27.287 29.700 0.027 0.000 1.709 116 E HN 1.910 nan 8.360 nan 0.000 0.385 117 A N 0.062 122.901 122.820 0.032 0.000 2.810 117 A HA 0.633 4.953 4.320 0.001 0.000 0.247 117 A C 0.997 178.615 177.584 0.057 0.000 1.576 117 A CA 1.151 53.216 52.037 0.047 0.000 1.294 117 A CB -1.327 17.699 19.000 0.044 0.000 0.976 117 A HN 2.035 nan 8.150 nan 0.000 0.631 118 V N -0.948 119.003 119.914 0.062 0.000 2.667 118 V HA 0.844 4.964 4.120 0.001 0.000 0.308 118 V C 0.605 176.757 176.094 0.096 0.000 1.048 118 V CA -0.411 61.936 62.300 0.077 0.000 0.928 118 V CB 1.262 33.127 31.823 0.069 0.000 1.004 118 V HN 0.697 nan 8.190 nan 0.000 0.444 119 S N 1.898 117.655 115.700 0.095 0.000 2.549 119 S HA 0.535 5.005 4.470 0.001 0.000 0.279 119 S C 1.391 176.063 174.600 0.121 0.000 1.321 119 S CA 0.190 58.441 58.200 0.085 0.000 1.054 119 S CB 0.572 63.806 63.200 0.056 0.000 0.899 119 S HN 2.287 nan 8.310 nan 0.000 0.497 120 A N 2.946 125.831 122.820 0.108 0.000 2.076 120 A HA 0.133 4.454 4.320 0.001 0.000 0.220 120 A C 2.297 179.961 177.584 0.133 0.000 1.160 120 A CA 1.968 54.080 52.037 0.123 0.000 0.653 120 A CB -1.018 18.039 19.000 0.094 0.000 0.801 120 A HN 1.265 nan 8.150 nan 0.000 0.455 121 G N -0.577 108.294 108.800 0.119 0.000 2.479 121 G HA2 -0.113 3.847 3.960 0.001 0.000 0.220 121 G HA3 -0.113 3.847 3.960 0.001 0.000 0.220 121 G C 1.315 176.351 174.900 0.225 0.000 1.115 121 G CA 1.070 46.253 45.100 0.139 0.000 0.757 121 G HN 0.375 nan 8.290 nan 0.000 0.560 122 L N -0.016 121.344 121.223 0.228 0.000 2.044 122 L HA 0.143 4.483 4.340 0.001 0.000 0.205 122 L C 2.596 179.743 176.870 0.461 0.000 1.075 122 L CA 1.150 56.181 54.840 0.319 0.000 0.747 122 L CB -0.885 41.336 42.059 0.270 0.000 0.903 122 L HN 0.269 nan 8.230 nan 0.000 0.435 123 L N -0.776 120.636 121.223 0.315 0.000 2.201 123 L HA -0.102 4.239 4.340 0.001 0.000 0.212 123 L C 1.798 178.611 176.870 -0.094 0.000 1.105 123 L CA 2.081 56.921 54.840 -0.001 0.000 0.775 123 L CB -0.670 41.335 42.059 -0.089 0.000 0.913 123 L HN 0.480 nan 8.230 nan 0.000 0.440 124 T N -4.381 110.193 114.554 0.033 0.000 3.132 124 T HA 0.077 4.428 4.350 0.001 0.000 0.274 124 T C 1.349 176.043 174.700 -0.010 0.000 1.011 124 T CA 0.245 62.323 62.100 -0.037 0.000 0.899 124 T CB -0.813 68.058 68.868 0.005 0.000 1.089 124 T HN 0.526 nan 8.240 nan 0.000 0.543 125 Y N 0.925 121.232 120.300 0.013 0.000 2.439 125 Y HA 0.278 4.828 4.550 0.001 0.000 0.292 125 Y C -1.265 174.652 175.900 0.028 0.000 1.130 125 Y CA -0.399 57.743 58.100 0.070 0.000 1.254 125 Y CB -1.759 36.787 38.460 0.142 0.000 1.000 125 Y HN 0.195 nan 8.280 nan 0.000 0.554 126 P HA -0.098 nan 4.420 nan 0.000 0.213 126 P C -1.114 176.028 177.300 -0.263 0.000 1.170 126 P CA 2.312 65.068 63.100 -0.572 0.000 0.898 126 P CB -1.040 30.339 31.700 -0.535 0.000 0.787 127 P HA -0.161 nan 4.420 nan 0.000 0.218 127 P C 1.420 178.638 177.300 -0.136 0.000 1.146 127 P CA 1.015 64.005 63.100 -0.182 0.000 0.813 127 P CB -0.357 31.234 31.700 -0.182 0.000 0.778 128 L N -2.147 119.041 121.223 -0.058 0.000 2.446 128 L HA 0.150 4.491 4.340 0.001 0.000 0.219 128 L C 1.976 178.884 176.870 0.063 0.000 1.116 128 L CA 1.353 56.185 54.840 -0.014 0.000 0.844 128 L CB -0.846 41.198 42.059 -0.026 0.000 0.970 128 L HN -0.090 nan 8.230 nan 0.000 0.457 129 M N -1.016 118.643 119.600 0.097 0.000 2.193 129 M HA 0.024 4.504 4.480 0.001 0.000 0.265 129 M C 2.160 178.421 176.300 -0.064 0.000 1.071 129 M CA 1.513 56.874 55.300 0.103 0.000 1.140 129 M CB -0.058 32.519 32.600 -0.039 0.000 1.369 129 M HN 0.276 nan 8.290 nan 0.000 0.423 130 A N 0.800 123.533 122.820 -0.144 0.000 1.865 130 A HA -0.130 4.190 4.320 0.001 0.000 0.217 130 A C 2.348 179.744 177.584 -0.313 0.000 1.191 130 A CA 2.245 54.142 52.037 -0.233 0.000 0.623 130 A CB -1.450 17.399 19.000 -0.252 0.000 0.826 130 A HN 0.666 nan 8.150 nan 0.000 0.444 131 A N 0.338 122.992 122.820 -0.276 0.000 1.873 131 A HA -0.276 4.044 4.320 0.001 0.000 0.218 131 A C 1.750 179.121 177.584 -0.356 0.000 1.193 131 A CA 2.086 53.930 52.037 -0.322 0.000 0.629 131 A CB -0.892 17.979 19.000 -0.214 0.000 0.826 131 A HN 0.535 nan 8.150 nan 0.000 0.447 132 D N -0.034 120.243 120.400 -0.206 0.000 2.158 132 D HA -0.172 4.469 4.640 0.001 0.000 0.197 132 D C 1.866 177.775 176.300 -0.652 0.000 0.995 132 D CA 1.614 55.487 54.000 -0.212 0.000 0.846 132 D CB -0.376 40.470 40.800 0.077 0.000 0.941 132 D HN 0.606 nan 8.370 nan 0.000 0.456 133 I N 0.399 120.634 120.570 -0.559 0.000 2.270 133 I HA -0.155 4.016 4.170 0.001 0.000 0.239 133 I C 2.498 178.377 176.117 -0.397 0.000 1.080 133 I CA 0.426 61.386 61.300 -0.567 0.000 1.383 133 I CB -0.263 37.553 38.000 -0.306 0.000 1.097 133 I HN -0.094 nan 8.210 nan 0.000 0.420 134 L N 0.641 121.605 121.223 -0.430 0.000 2.081 134 L HA -0.235 4.105 4.340 0.001 0.000 0.212 134 L C 2.535 179.207 176.870 -0.329 0.000 1.080 134 L CA 1.325 55.884 54.840 -0.468 0.000 0.754 134 L CB -0.820 40.615 42.059 -1.041 0.000 0.893 134 L HN 0.301 nan 8.230 nan 0.000 0.433 135 L N -1.257 119.693 121.223 -0.455 0.000 2.263 135 L HA -0.229 4.111 4.340 0.001 0.000 0.216 135 L C 1.483 177.880 176.870 -0.788 0.000 1.111 135 L CA 1.326 55.808 54.840 -0.597 0.000 0.773 135 L CB -0.341 41.186 42.059 -0.886 0.000 0.906 135 L HN 0.298 nan 8.230 nan 0.000 0.439 136 Y N -1.659 118.441 120.300 -0.333 0.000 2.584 136 Y HA 0.194 4.744 4.550 0.001 0.000 0.254 136 Y C 0.519 176.318 175.900 -0.169 0.000 1.177 136 Y CA -0.818 57.079 58.100 -0.339 0.000 1.216 136 Y CB -0.304 37.757 38.460 -0.665 0.000 1.172 136 Y HN 0.094 nan 8.280 nan 0.000 0.529 137 N N 1.086 119.777 118.700 -0.016 0.000 2.688 137 N HA -0.177 4.563 4.740 0.001 0.000 0.258 137 N C -0.211 175.344 175.510 0.075 0.000 1.016 137 N CA 0.835 53.913 53.050 0.046 0.000 0.747 137 N CB -0.631 37.890 38.487 0.057 0.000 0.895 137 N HN 0.393 nan 8.380 nan 0.000 0.543 138 T N -3.405 111.184 114.554 0.058 0.000 2.910 138 T HA 0.221 4.572 4.350 0.001 0.000 0.293 138 T C 0.692 175.450 174.700 0.097 0.000 1.015 138 T CA -0.488 61.677 62.100 0.107 0.000 1.094 138 T CB 1.449 70.386 68.868 0.115 0.000 0.968 138 T HN 0.069 nan 8.240 nan 0.000 0.521 139 D N 1.623 122.100 120.400 0.128 0.000 2.338 139 D HA 0.215 4.855 4.640 0.001 0.000 0.224 139 D C 0.519 176.887 176.300 0.114 0.000 0.967 139 D CA 0.620 54.691 54.000 0.117 0.000 0.896 139 D CB 0.549 41.434 40.800 0.141 0.000 1.028 139 D HN 0.539 nan 8.370 nan 0.000 0.493 140 I N 1.415 122.064 120.570 0.133 0.000 2.474 140 I HA 0.212 4.383 4.170 0.001 0.000 0.294 140 I C -0.791 175.397 176.117 0.119 0.000 1.005 140 I CA -0.755 60.613 61.300 0.113 0.000 1.113 140 I CB 2.871 40.932 38.000 0.102 0.000 1.289 140 I HN -0.355 nan 8.210 nan 0.000 0.436 141 V N 6.877 126.860 119.914 0.114 0.000 2.357 141 V HA 0.279 4.400 4.120 0.001 0.000 0.281 141 V C -2.295 173.879 176.094 0.134 0.000 1.015 141 V CA -1.610 60.773 62.300 0.140 0.000 0.827 141 V CB 1.248 33.147 31.823 0.127 0.000 1.018 141 V HN 0.572 nan 8.190 nan 0.000 0.432 142 P HA 0.168 nan 4.420 nan 0.000 0.269 142 P C -0.478 176.919 177.300 0.162 0.000 1.263 142 P CA 0.349 63.557 63.100 0.181 0.000 0.813 142 P CB 1.167 33.067 31.700 0.334 0.000 0.868 143 V N 1.353 121.336 119.914 0.115 0.000 2.823 143 V HA 0.848 4.968 4.120 0.001 0.000 0.312 143 V C 0.481 176.617 176.094 0.070 0.000 1.072 143 V CA -0.952 61.408 62.300 0.100 0.000 0.937 143 V CB 1.614 33.496 31.823 0.098 0.000 1.013 143 V HN 0.510 nan 8.190 nan 0.000 0.430 144 G N 1.811 110.648 108.800 0.063 0.000 2.667 144 G HA2 0.338 4.299 3.960 0.001 0.000 0.250 144 G HA3 0.338 4.299 3.960 0.001 0.000 0.250 144 G C 0.361 175.279 174.900 0.031 0.000 1.212 144 G CA 0.236 45.360 45.100 0.040 0.000 0.874 144 G HN 0.984 nan 8.290 nan 0.000 0.561 145 E N 0.283 120.495 120.200 0.019 0.000 2.130 145 E HA -0.171 4.180 4.350 0.001 0.000 0.196 145 E C 2.135 178.737 176.600 0.004 0.000 0.998 145 E CA 1.764 58.170 56.400 0.011 0.000 0.806 145 E CB 0.007 29.712 29.700 0.008 0.000 0.738 145 E HN 0.684 nan 8.360 nan 0.000 0.459 146 D N 0.399 120.801 120.400 0.003 0.000 2.178 146 D HA -0.179 4.461 4.640 0.001 0.000 0.202 146 D C 1.605 177.886 176.300 -0.031 0.000 0.974 146 D CA 0.824 54.817 54.000 -0.012 0.000 0.841 146 D CB -0.314 40.487 40.800 0.001 0.000 0.953 146 D HN 0.093 nan 8.370 nan 0.000 0.478 147 Q N 0.333 120.140 119.800 0.012 0.000 2.230 147 Q HA -0.056 4.285 4.340 0.001 0.000 0.202 147 Q C 1.944 177.957 176.000 0.022 0.000 0.963 147 Q CA 0.655 56.484 55.803 0.044 0.000 0.866 147 Q CB -0.187 28.613 28.738 0.103 0.000 0.931 147 Q HN 0.266 nan 8.270 nan 0.000 0.452 148 K N 1.603 122.008 120.400 0.010 0.000 2.097 148 K HA -0.257 4.063 4.320 0.001 0.000 0.214 148 K C 1.846 178.444 176.600 -0.005 0.000 1.052 148 K CA 1.964 58.258 56.287 0.011 0.000 0.932 148 K CB -0.308 32.194 32.500 0.004 0.000 0.716 148 K HN 0.200 nan 8.250 nan 0.000 0.455 149 Q N -1.096 118.666 119.800 -0.064 0.000 2.291 149 Q HA -0.210 4.130 4.340 0.001 0.000 0.206 149 Q C 1.374 177.347 176.000 -0.045 0.000 0.976 149 Q CA 1.364 57.117 55.803 -0.083 0.000 0.875 149 Q CB -0.039 28.611 28.738 -0.146 0.000 0.927 149 Q HN 0.565 nan 8.270 nan 0.000 0.450 150 H N 0.081 119.152 119.070 0.002 0.000 2.372 150 H HA -0.024 4.533 4.556 0.001 0.000 0.301 150 H C 2.140 177.450 175.328 -0.029 0.000 1.065 150 H CA 0.916 56.951 56.048 -0.022 0.000 1.364 150 H CB 0.101 29.863 29.762 -0.001 0.000 1.406 150 H HN 0.234 nan 8.280 nan 0.000 0.521 151 I N 1.263 121.908 120.570 0.124 0.000 2.208 151 I HA -0.200 3.971 4.170 0.001 0.000 0.245 151 I C 2.204 178.338 176.117 0.029 0.000 1.097 151 I CA 1.035 62.370 61.300 0.059 0.000 1.363 151 I CB -0.783 37.251 38.000 0.057 0.000 1.051 151 I HN 0.195 nan 8.210 nan 0.000 0.413 152 E N 0.617 120.835 120.200 0.030 0.000 2.070 152 E HA -0.251 4.100 4.350 0.001 0.000 0.197 152 E C 2.239 178.845 176.600 0.009 0.000 1.004 152 E CA 1.146 57.556 56.400 0.017 0.000 0.805 152 E CB -0.613 29.094 29.700 0.013 0.000 0.744 152 E HN 0.358 nan 8.360 nan 0.000 0.451 153 L N 1.115 122.344 121.223 0.011 0.000 2.017 153 L HA -0.164 4.177 4.340 0.001 0.000 0.208 153 L C 2.627 179.472 176.870 -0.041 0.000 1.073 153 L CA 2.490 57.325 54.840 -0.009 0.000 0.745 153 L CB -1.019 41.035 42.059 -0.009 0.000 0.894 153 L HN 0.257 nan 8.230 nan 0.000 0.432 154 T N -2.428 112.095 114.554 -0.052 0.000 2.881 154 T HA -0.212 4.139 4.350 0.001 0.000 0.270 154 T C 2.035 176.679 174.700 -0.093 0.000 1.068 154 T CA 1.370 63.407 62.100 -0.104 0.000 1.131 154 T CB -0.323 68.475 68.868 -0.117 0.000 0.871 154 T HN 0.415 nan 8.240 nan 0.000 0.479 155 R N 0.897 121.371 120.500 -0.044 0.000 2.062 155 R HA -0.036 4.305 4.340 0.001 0.000 0.231 155 R C 2.410 178.709 176.300 -0.002 0.000 1.136 155 R CA 1.859 57.948 56.100 -0.018 0.000 0.948 155 R CB -0.424 29.878 30.300 0.004 0.000 0.845 155 R HN 0.414 nan 8.270 nan 0.000 0.430 156 D N 0.800 121.201 120.400 0.002 0.000 2.133 156 D HA -0.179 4.461 4.640 0.001 0.000 0.195 156 D C 1.957 178.271 176.300 0.025 0.000 0.997 156 D CA 1.169 55.181 54.000 0.021 0.000 0.840 156 D CB -0.254 40.559 40.800 0.022 0.000 0.947 156 D HN 0.176 nan 8.370 nan 0.000 0.452 157 L N 0.480 121.693 121.223 -0.017 0.000 2.017 157 L HA -0.150 4.191 4.340 0.001 0.000 0.208 157 L C 2.559 179.456 176.870 0.045 0.000 1.073 157 L CA 1.165 55.991 54.840 -0.024 0.000 0.745 157 L CB -0.526 41.461 42.059 -0.121 0.000 0.894 157 L HN -0.003 nan 8.230 nan 0.000 0.432 158 A N -0.283 122.529 122.820 -0.014 0.000 1.917 158 A HA -0.287 4.033 4.320 0.001 0.000 0.219 158 A C 2.245 179.997 177.584 0.279 0.000 1.182 158 A CA 2.159 54.253 52.037 0.095 0.000 0.633 158 A CB -0.523 18.470 19.000 -0.012 0.000 0.819 158 A HN 0.477 nan 8.150 nan 0.000 0.448 159 E N -0.956 119.341 120.200 0.162 0.000 2.046 159 E HA -0.159 4.191 4.350 0.001 0.000 0.190 159 E C 2.334 179.026 176.600 0.154 0.000 0.982 159 E CA 0.772 57.259 56.400 0.145 0.000 0.800 159 E CB -0.138 29.614 29.700 0.087 0.000 0.756 159 E HN 0.565 nan 8.360 nan 0.000 0.449 160 R N -0.220 120.365 120.500 0.142 0.000 2.103 160 R HA -0.213 4.127 4.340 0.001 0.000 0.242 160 R C 2.184 178.599 176.300 0.192 0.000 1.142 160 R CA 1.646 57.825 56.100 0.132 0.000 0.960 160 R CB -0.367 29.999 30.300 0.109 0.000 0.858 160 R HN 0.196 nan 8.270 nan 0.000 0.439 161 F N 1.769 121.809 119.950 0.149 0.000 2.060 161 F HA -0.165 4.363 4.527 0.001 0.000 0.295 161 F C 1.972 177.904 175.800 0.220 0.000 1.120 161 F CA 1.780 59.929 58.000 0.250 0.000 1.205 161 F CB -0.613 38.583 39.000 0.328 0.000 0.986 161 F HN 0.047 nan 8.300 nan 0.000 0.470 162 N N 0.830 119.705 118.700 0.292 0.000 2.096 162 N HA -0.237 4.503 4.740 0.001 0.000 0.195 162 N C 1.749 177.254 175.510 -0.009 0.000 1.017 162 N CA 1.901 55.015 53.050 0.108 0.000 0.870 162 N CB -0.389 38.188 38.487 0.150 0.000 1.024 162 N HN 0.392 nan 8.380 nan 0.000 0.434 163 K N 0.155 120.558 120.400 0.005 0.000 2.103 163 K HA 0.028 4.348 4.320 0.001 0.000 0.204 163 K C 2.150 178.669 176.600 -0.134 0.000 1.052 163 K CA 0.559 56.818 56.287 -0.046 0.000 0.945 163 K CB 0.008 32.498 32.500 -0.018 0.000 0.722 163 K HN 0.150 nan 8.250 nan 0.000 0.443 164 R N -0.057 120.324 120.500 -0.199 0.000 2.062 164 R HA -0.086 4.255 4.340 0.001 0.000 0.229 164 R C 0.870 176.777 176.300 -0.655 0.000 1.128 164 R CA 1.427 57.253 56.100 -0.457 0.000 0.960 164 R CB 0.124 30.053 30.300 -0.618 0.000 0.855 164 R HN 0.243 nan 8.270 nan 0.000 0.432 165 Y N -0.758 119.277 120.300 -0.441 0.000 2.696 165 Y HA 0.376 4.927 4.550 0.001 0.000 0.260 165 Y C 0.464 176.161 175.900 -0.337 0.000 1.165 165 Y CA 0.071 57.907 58.100 -0.441 0.000 1.189 165 Y CB 0.977 39.014 38.460 -0.705 0.000 1.180 165 Y HN 0.214 nan 8.280 nan 0.000 0.538 166 G N 0.909 109.627 108.800 -0.136 0.000 2.705 166 G HA2 -0.226 3.734 3.960 0.001 0.000 0.686 166 G HA3 -0.226 3.734 3.960 0.001 0.000 0.686 166 G C -0.697 174.158 174.900 -0.075 0.000 1.285 166 G CA -1.036 44.010 45.100 -0.091 0.000 0.800 166 G HN 0.233 nan 8.290 nan 0.000 0.611 167 E N 0.118 120.292 120.200 -0.042 0.000 2.757 167 E HA 0.242 4.592 4.350 0.001 0.000 0.238 167 E C 1.176 177.747 176.600 -0.049 0.000 1.057 167 E CA 0.908 57.297 56.400 -0.019 0.000 0.952 167 E CB 0.155 29.849 29.700 -0.010 0.000 0.934 167 E HN 0.621 nan 8.360 nan 0.000 0.518 168 L N 4.472 125.653 121.223 -0.069 0.000 2.678 168 L HA 0.286 4.626 4.340 0.001 0.000 0.187 168 L C -0.199 176.561 176.870 -0.183 0.000 1.073 168 L CA -0.149 54.575 54.840 -0.194 0.000 0.883 168 L CB 0.254 42.095 42.059 -0.362 0.000 1.501 168 L HN 0.376 nan 8.230 nan 0.000 0.488 169 F N 1.095 121.098 119.950 0.088 0.000 2.382 169 F HA 0.289 4.816 4.527 0.001 0.000 0.331 169 F C 0.685 176.495 175.800 0.017 0.000 1.121 169 F CA -0.271 57.740 58.000 0.018 0.000 1.183 169 F CB 0.891 39.893 39.000 0.003 0.000 1.207 169 F HN -0.183 nan 8.300 nan 0.000 0.555 170 T N 3.613 118.305 114.554 0.231 0.000 2.799 170 T HA 0.432 4.783 4.350 0.001 0.000 0.286 170 T C -0.152 174.608 174.700 0.101 0.000 0.973 170 T CA -0.358 61.819 62.100 0.128 0.000 1.035 170 T CB 0.467 69.391 68.868 0.093 0.000 0.932 170 T HN 0.122 nan 8.240 nan 0.000 0.469 171 I N 7.464 128.084 120.570 0.083 0.000 2.452 171 I HA 0.228 4.399 4.170 0.001 0.000 0.287 171 I C -1.462 174.682 176.117 0.045 0.000 1.079 171 I CA -1.959 59.375 61.300 0.056 0.000 1.387 171 I CB 0.280 38.313 38.000 0.055 0.000 1.404 171 I HN 0.423 nan 8.210 nan 0.000 0.522 172 P HA 0.306 nan 4.420 nan 0.000 0.281 172 P C -1.000 176.326 177.300 0.043 0.000 1.264 172 P CA -0.685 62.437 63.100 0.037 0.000 0.824 172 P CB 1.382 33.092 31.700 0.015 0.000 1.092 173 E N -0.021 120.213 120.200 0.057 0.000 2.248 173 E HA 0.569 4.919 4.350 0.001 0.000 0.267 173 E C -1.178 175.460 176.600 0.064 0.000 0.877 173 E CA -1.121 55.314 56.400 0.058 0.000 0.759 173 E CB 1.659 31.397 29.700 0.064 0.000 1.182 173 E HN 0.476 nan 8.360 nan 0.000 0.418 174 A N 4.940 127.794 122.820 0.057 0.000 2.279 174 A HA 0.331 4.651 4.320 0.001 0.000 0.306 174 A C -0.181 177.438 177.584 0.057 0.000 1.300 174 A CA -0.347 51.726 52.037 0.061 0.000 0.925 174 A CB 0.214 19.246 19.000 0.054 0.000 1.152 174 A HN 0.592 nan 8.150 nan 0.000 0.544 175 R N 3.782 124.320 120.500 0.064 0.000 2.247 175 R HA 0.403 4.743 4.340 0.001 0.000 0.329 175 R C -0.701 175.625 176.300 0.042 0.000 1.014 175 R CA -0.390 55.741 56.100 0.051 0.000 0.907 175 R CB 0.267 30.598 30.300 0.051 0.000 1.146 175 R HN 0.777 nan 8.270 nan 0.000 0.499 176 I N 5.500 126.089 120.570 0.031 0.000 2.754 176 I HA 0.111 4.281 4.170 0.001 0.000 0.285 176 I C -1.198 174.917 176.117 -0.003 0.000 1.166 176 I CA -1.475 59.837 61.300 0.019 0.000 1.417 176 I CB 0.215 38.225 38.000 0.016 0.000 1.382 176 I HN 0.386 nan 8.210 nan 0.000 0.588 177 P HA 0.165 nan 4.420 nan 0.000 0.282 177 P C -1.233 176.046 177.300 -0.036 0.000 1.286 177 P CA -0.550 62.521 63.100 -0.049 0.000 0.777 177 P CB 0.357 32.021 31.700 -0.060 0.000 1.184 178 K N 0.010 120.381 120.400 -0.047 0.000 2.264 178 K HA 0.302 4.623 4.320 0.001 0.000 0.277 178 K C 0.019 176.607 176.600 -0.020 0.000 1.067 178 K CA -0.616 55.652 56.287 -0.032 0.000 0.900 178 K CB 0.912 33.389 32.500 -0.039 0.000 1.124 178 K HN 0.025 nan 8.250 nan 0.000 0.469 179 V N 2.533 122.443 119.914 -0.008 0.000 3.351 179 V HA 0.036 4.156 4.120 0.001 0.000 0.364 179 V C 1.177 177.278 176.094 0.013 0.000 1.219 179 V CA 0.644 62.946 62.300 0.003 0.000 1.382 179 V CB -0.376 31.451 31.823 0.007 0.000 1.203 179 V HN 1.076 nan 8.190 nan 0.000 0.448 180 G N -0.508 108.298 108.800 0.009 0.000 3.274 180 G HA2 0.420 4.381 3.960 0.001 0.000 0.250 180 G HA3 0.420 4.381 3.960 0.001 0.000 0.250 180 G C 0.866 175.784 174.900 0.030 0.000 1.024 180 G CA 0.741 45.852 45.100 0.018 0.000 0.840 180 G HN 0.572 nan 8.290 nan 0.000 0.522 181 A N -0.016 122.814 122.820 0.016 0.000 2.508 181 A HA 0.423 4.743 4.320 0.001 0.000 0.250 181 A C 1.013 178.602 177.584 0.008 0.000 1.208 181 A CA -0.372 51.671 52.037 0.010 0.000 0.960 181 A CB 0.243 19.231 19.000 -0.021 0.000 1.099 181 A HN 0.102 nan 8.150 nan 0.000 0.542 182 R N 1.359 121.868 120.500 0.014 0.000 2.404 182 R HA 0.160 4.501 4.340 0.001 0.000 0.315 182 R C -0.702 175.611 176.300 0.022 0.000 1.032 182 R CA 0.185 56.292 56.100 0.012 0.000 0.992 182 R CB 0.191 30.500 30.300 0.014 0.000 0.959 182 R HN 0.226 nan 8.270 nan 0.000 0.428 183 I N 4.930 125.510 120.570 0.017 0.000 2.395 183 I HA 0.174 4.345 4.170 0.001 0.000 0.289 183 I C 0.889 177.017 176.117 0.018 0.000 1.023 183 I CA -0.255 61.058 61.300 0.021 0.000 1.350 183 I CB 1.039 39.053 38.000 0.023 0.000 1.409 183 I HN 0.362 nan 8.210 nan 0.000 0.507 184 M N 3.364 122.972 119.600 0.014 0.000 2.371 184 M HA 0.236 4.717 4.480 0.001 0.000 0.301 184 M C 0.597 176.906 176.300 0.015 0.000 1.173 184 M CA -0.493 54.813 55.300 0.010 0.000 1.020 184 M CB 1.054 33.653 32.600 -0.002 0.000 1.490 184 M HN 0.634 nan 8.290 nan 0.000 0.485 185 S N 0.513 116.223 115.700 0.018 0.000 2.580 185 S HA 0.275 4.746 4.470 0.001 0.000 0.274 185 S C 1.035 175.637 174.600 0.003 0.000 1.329 185 S CA -0.603 57.613 58.200 0.027 0.000 1.036 185 S CB 0.375 63.598 63.200 0.037 0.000 0.919 185 S HN 0.617 nan 8.310 nan 0.000 0.515 186 L N 3.647 124.868 121.223 -0.004 0.000 2.376 186 L HA -0.011 4.330 4.340 0.001 0.000 0.219 186 L C 2.215 179.066 176.870 -0.033 0.000 1.133 186 L CA 0.847 55.670 54.840 -0.028 0.000 0.816 186 L CB -0.799 41.234 42.059 -0.044 0.000 0.933 186 L HN 0.818 nan 8.230 nan 0.000 0.449 187 V N -4.606 115.295 119.914 -0.023 0.000 2.949 187 V HA 0.147 4.267 4.120 0.001 0.000 0.245 187 V C 0.393 176.477 176.094 -0.016 0.000 1.086 187 V CA 0.457 62.743 62.300 -0.023 0.000 1.097 187 V CB 0.144 31.954 31.823 -0.020 0.000 0.762 187 V HN 0.236 nan 8.190 nan 0.000 0.470 188 D N 1.539 121.933 120.400 -0.009 0.000 2.358 188 D HA 0.357 4.998 4.640 0.001 0.000 0.253 188 D C -2.191 174.104 176.300 -0.009 0.000 1.288 188 D CA -2.036 51.960 54.000 -0.008 0.000 0.950 188 D CB 2.054 42.854 40.800 -0.000 0.000 1.197 188 D HN 0.174 nan 8.370 nan 0.000 0.550 189 P HA -0.060 nan 4.420 nan 0.000 0.239 189 P C 0.979 178.269 177.300 -0.016 0.000 1.184 189 P CA 0.653 63.739 63.100 -0.024 0.000 0.760 189 P CB 0.031 31.705 31.700 -0.044 0.000 0.884 190 T N -4.157 110.392 114.554 -0.009 0.000 3.051 190 T HA 0.096 4.447 4.350 0.001 0.000 0.255 190 T C 0.846 175.547 174.700 0.002 0.000 1.085 190 T CA 0.101 62.199 62.100 -0.004 0.000 1.109 190 T CB -0.009 68.858 68.868 -0.003 0.000 0.921 190 T HN 0.018 nan 8.240 nan 0.000 0.488 191 K N 1.546 121.948 120.400 0.004 0.000 2.110 191 K HA 0.351 4.672 4.320 0.001 0.000 0.263 191 K C -0.278 176.329 176.600 0.012 0.000 0.975 191 K CA -0.838 55.454 56.287 0.009 0.000 0.895 191 K CB 1.059 33.566 32.500 0.012 0.000 1.060 191 K HN 0.051 nan 8.250 nan 0.000 0.448 192 K N 4.508 124.915 120.400 0.012 0.000 2.350 192 K HA 0.032 4.352 4.320 0.001 0.000 0.279 192 K C -0.003 176.609 176.600 0.019 0.000 1.027 192 K CA -0.191 56.103 56.287 0.013 0.000 0.969 192 K CB 0.670 33.175 32.500 0.008 0.000 0.954 192 K HN 0.674 nan 8.250 nan 0.000 0.474 193 M N 3.446 123.061 119.600 0.025 0.000 2.248 193 M HA -0.027 4.453 4.480 0.001 0.000 0.345 193 M C -0.630 175.676 176.300 0.011 0.000 1.243 193 M CA 0.807 56.133 55.300 0.044 0.000 1.090 193 M CB 0.401 33.034 32.600 0.054 0.000 1.683 193 M HN 0.802 nan 8.290 nan 0.000 0.450 194 S N 3.295 118.987 115.700 -0.014 0.000 2.588 194 S HA 0.401 4.871 4.470 0.001 0.000 0.269 194 S C -0.116 174.296 174.600 -0.313 0.000 1.157 194 S CA -1.042 57.092 58.200 -0.110 0.000 0.824 194 S CB 1.692 64.849 63.200 -0.071 0.000 1.126 194 S HN 0.828 nan 8.310 nan 0.000 0.464 195 K N 1.204 121.374 120.400 -0.384 0.000 2.097 195 K HA -0.039 4.282 4.320 0.001 0.000 0.206 195 K C 1.862 178.213 176.600 -0.415 0.000 1.049 195 K CA 1.613 57.531 56.287 -0.616 0.000 0.933 195 K CB -0.358 31.933 32.500 -0.348 0.000 0.717 195 K HN 0.775 nan 8.250 nan 0.000 0.442 196 S N 0.992 116.573 115.700 -0.199 0.000 2.723 196 S HA -0.074 4.397 4.470 0.001 0.000 0.231 196 S C 0.298 174.880 174.600 -0.029 0.000 0.967 196 S CA 0.047 58.193 58.200 -0.090 0.000 0.958 196 S CB -0.346 62.821 63.200 -0.054 0.000 0.778 196 S HN 0.108 nan 8.310 nan 0.000 0.537 197 D N 3.137 123.535 120.400 -0.004 0.000 2.317 197 D HA 0.161 4.801 4.640 0.001 0.000 0.252 197 D C -1.119 175.274 176.300 0.155 0.000 1.174 197 D CA -1.884 52.177 54.000 0.101 0.000 0.866 197 D CB 1.652 42.565 40.800 0.188 0.000 1.127 197 D HN 0.104 nan 8.370 nan 0.000 0.467 198 P HA -0.150 nan 4.420 nan 0.000 0.219 198 P C 0.239 177.586 177.300 0.078 0.000 1.146 198 P CA 0.676 63.821 63.100 0.075 0.000 0.808 198 P CB 0.197 31.922 31.700 0.040 0.000 0.779 199 N N 0.460 119.205 118.700 0.074 0.000 2.437 199 N HA 0.141 4.882 4.740 0.001 0.000 0.243 199 N C -1.780 173.718 175.510 -0.020 0.000 1.041 199 N CA -1.897 51.166 53.050 0.022 0.000 0.940 199 N CB 1.125 39.613 38.487 0.002 0.000 1.133 199 N HN -0.153 nan 8.380 nan 0.000 0.506 200 P HA -0.162 nan 4.420 nan 0.000 0.222 200 P C 0.452 177.413 177.300 -0.566 0.000 1.142 200 P CA 1.043 63.933 63.100 -0.350 0.000 0.788 200 P CB 0.216 31.814 31.700 -0.170 0.000 0.767 201 K N -1.123 119.097 120.400 -0.300 0.000 2.418 201 K HA 0.187 4.507 4.320 0.001 0.000 0.195 201 K C 1.793 178.263 176.600 -0.216 0.000 1.035 201 K CA 0.677 56.819 56.287 -0.241 0.000 1.003 201 K CB -0.192 32.229 32.500 -0.132 0.000 0.793 201 K HN 0.101 nan 8.250 nan 0.000 0.494 202 A N 1.272 123.978 122.820 -0.191 0.000 2.066 202 A HA -0.072 4.248 4.320 0.001 0.000 0.218 202 A C 0.676 178.272 177.584 0.019 0.000 1.157 202 A CA 0.729 52.743 52.037 -0.037 0.000 0.670 202 A CB -0.319 18.733 19.000 0.086 0.000 0.804 202 A HN 0.370 nan 8.150 nan 0.000 0.453 203 Y N -3.162 117.122 120.300 -0.027 0.000 2.512 203 Y HA 0.755 5.306 4.550 0.001 0.000 0.348 203 Y C -0.879 174.998 175.900 -0.038 0.000 0.990 203 Y CA -2.041 56.041 58.100 -0.030 0.000 1.033 203 Y CB 0.880 39.325 38.460 -0.026 0.000 1.259 203 Y HN -0.083 nan 8.280 nan 0.000 0.461 204 I N 3.449 124.080 120.570 0.102 0.000 2.312 204 I HA 0.257 4.428 4.170 0.001 0.000 0.290 204 I C -0.263 175.911 176.117 0.095 0.000 1.008 204 I CA -0.509 60.808 61.300 0.028 0.000 1.226 204 I CB 1.692 39.679 38.000 -0.021 0.000 1.371 204 I HN 0.767 nan 8.210 nan 0.000 0.468 205 T N 6.490 121.104 114.554 0.100 0.000 2.910 205 T HA 0.246 4.596 4.350 0.001 0.000 0.293 205 T C 1.594 176.261 174.700 -0.055 0.000 1.015 205 T CA -0.430 61.703 62.100 0.055 0.000 1.094 205 T CB 1.267 70.175 68.868 0.067 0.000 0.968 205 T HN 0.438 nan 8.240 nan 0.000 0.521 206 L N 2.189 123.346 121.223 -0.110 0.000 2.189 206 L HA -0.061 4.280 4.340 0.001 0.000 0.214 206 L C 1.674 178.424 176.870 -0.200 0.000 1.097 206 L CA 1.306 56.032 54.840 -0.190 0.000 0.764 206 L CB -0.330 41.585 42.059 -0.240 0.000 0.900 206 L HN 0.586 nan 8.230 nan 0.000 0.436 207 L N -0.853 120.254 121.223 -0.193 0.000 2.728 207 L HA 0.135 4.475 4.340 0.001 0.000 0.235 207 L C -0.232 176.576 176.870 -0.103 0.000 1.197 207 L CA -0.423 54.294 54.840 -0.205 0.000 0.992 207 L CB -0.176 41.702 42.059 -0.302 0.000 1.263 207 L HN 0.030 nan 8.230 nan 0.000 0.484 208 D N 1.149 121.502 120.400 -0.078 0.000 2.350 208 D HA 0.122 4.762 4.640 0.001 0.000 0.249 208 D C -0.098 176.174 176.300 -0.046 0.000 1.119 208 D CA -0.155 53.814 54.000 -0.052 0.000 0.886 208 D CB 1.146 41.914 40.800 -0.054 0.000 1.195 208 D HN 0.204 nan 8.370 nan 0.000 0.437 209 D N -0.022 120.361 120.400 -0.028 0.000 2.339 209 D HA 0.355 4.996 4.640 0.001 0.000 0.245 209 D C 0.979 177.262 176.300 -0.029 0.000 1.115 209 D CA -0.764 53.226 54.000 -0.017 0.000 0.917 209 D CB 0.933 41.731 40.800 -0.003 0.000 1.192 209 D HN 0.202 nan 8.370 nan 0.000 0.428 210 A N 2.145 124.949 122.820 -0.026 0.000 1.896 210 A HA -0.364 3.956 4.320 0.001 0.000 0.220 210 A C 1.992 179.556 177.584 -0.034 0.000 1.206 210 A CA 2.376 54.393 52.037 -0.033 0.000 0.647 210 A CB -1.000 17.984 19.000 -0.025 0.000 0.828 210 A HN 0.784 nan 8.150 nan 0.000 0.455 211 K N -1.243 119.142 120.400 -0.026 0.000 2.103 211 K HA -0.169 4.152 4.320 0.001 0.000 0.207 211 K C 1.794 178.373 176.600 -0.035 0.000 1.048 211 K CA 1.958 58.228 56.287 -0.027 0.000 0.930 211 K CB -0.363 32.126 32.500 -0.020 0.000 0.716 211 K HN 0.486 nan 8.250 nan 0.000 0.444 212 T N 1.205 115.735 114.554 -0.039 0.000 2.942 212 T HA 0.029 4.380 4.350 0.001 0.000 0.265 212 T C 1.841 176.502 174.700 -0.064 0.000 1.062 212 T CA 0.939 63.009 62.100 -0.051 0.000 1.139 212 T CB -0.039 68.798 68.868 -0.051 0.000 0.883 212 T HN 0.181 nan 8.240 nan 0.000 0.468 213 I N 1.123 121.657 120.570 -0.061 0.000 2.163 213 I HA -0.148 4.022 4.170 0.001 0.000 0.240 213 I C 2.710 178.785 176.117 -0.070 0.000 1.081 213 I CA 1.413 62.670 61.300 -0.070 0.000 1.353 213 I CB -0.331 37.627 38.000 -0.071 0.000 1.054 213 I HN 0.250 nan 8.210 nan 0.000 0.407 214 E N 1.462 121.626 120.200 -0.060 0.000 2.070 214 E HA -0.299 4.051 4.350 0.001 0.000 0.197 214 E C 2.268 178.837 176.600 -0.052 0.000 1.004 214 E CA 1.510 57.877 56.400 -0.055 0.000 0.805 214 E CB -0.043 29.632 29.700 -0.042 0.000 0.744 214 E HN 0.169 nan 8.360 nan 0.000 0.451 215 K N 0.609 120.980 120.400 -0.049 0.000 2.209 215 K HA -0.177 4.143 4.320 0.001 0.000 0.204 215 K C 1.786 178.351 176.600 -0.058 0.000 1.048 215 K CA 1.200 57.459 56.287 -0.047 0.000 0.940 215 K CB 0.050 32.523 32.500 -0.044 0.000 0.729 215 K HN 0.085 nan 8.250 nan 0.000 0.451 216 K N 0.162 120.519 120.400 -0.073 0.000 2.116 216 K HA 0.017 4.338 4.320 0.001 0.000 0.203 216 K C 1.981 178.534 176.600 -0.078 0.000 1.052 216 K CA 0.495 56.729 56.287 -0.087 0.000 0.952 216 K CB 0.093 32.528 32.500 -0.109 0.000 0.729 216 K HN 0.066 nan 8.250 nan 0.000 0.446 217 I N 1.734 122.258 120.570 -0.076 0.000 2.546 217 I HA -0.187 3.984 4.170 0.001 0.000 0.255 217 I C 2.033 178.110 176.117 -0.066 0.000 1.163 217 I CA 1.284 62.536 61.300 -0.081 0.000 1.457 217 I CB -0.596 37.346 38.000 -0.096 0.000 1.092 217 I HN 0.153 nan 8.210 nan 0.000 0.434 218 K N 0.688 121.057 120.400 -0.051 0.000 1.984 218 K HA -0.089 4.231 4.320 0.001 0.000 0.209 218 K C 2.164 178.745 176.600 -0.031 0.000 1.046 218 K CA 1.531 57.800 56.287 -0.031 0.000 0.934 218 K CB 0.011 32.497 32.500 -0.023 0.000 0.717 218 K HN 0.166 nan 8.250 nan 0.000 0.438 219 S N 1.146 116.822 115.700 -0.040 0.000 2.440 219 S HA -0.088 4.383 4.470 0.001 0.000 0.238 219 S C 0.845 175.419 174.600 -0.044 0.000 1.010 219 S CA 0.555 58.731 58.200 -0.040 0.000 0.972 219 S CB -0.275 62.895 63.200 -0.050 0.000 0.774 219 S HN 0.403 nan 8.310 nan 0.000 0.501 220 A N 3.062 125.849 122.820 -0.055 0.000 2.509 220 A HA 0.254 4.575 4.320 0.001 0.000 0.282 220 A C 0.784 178.329 177.584 -0.065 0.000 1.159 220 A CA -0.118 51.882 52.037 -0.062 0.000 0.863 220 A CB -0.930 18.026 19.000 -0.073 0.000 1.029 220 A HN 0.556 nan 8.150 nan 0.000 0.542 221 V N 3.022 122.903 119.914 -0.056 0.000 2.814 221 V HA 0.418 4.538 4.120 0.001 0.000 0.307 221 V C 0.555 176.595 176.094 -0.091 0.000 1.089 221 V CA 0.718 62.986 62.300 -0.054 0.000 1.212 221 V CB -0.273 31.527 31.823 -0.038 0.000 0.912 221 V HN 1.147 nan 8.190 nan 0.000 0.497 222 T N 2.222 116.718 114.554 -0.096 0.000 2.555 222 T HA 0.722 5.072 4.350 0.001 0.000 0.234 222 T C -0.523 174.149 174.700 -0.046 0.000 0.837 222 T CA -0.019 61.972 62.100 -0.183 0.000 1.163 222 T CB 1.267 69.883 68.868 -0.419 0.000 1.556 222 T HN 0.977 nan 8.240 nan 0.000 0.520 223 D N -0.939 119.501 120.400 0.067 0.000 2.801 223 D HA 0.587 5.228 4.640 0.001 0.000 0.277 223 D C 0.289 176.732 176.300 0.238 0.000 1.125 223 D CA -0.802 53.282 54.000 0.140 0.000 1.102 223 D CB 0.604 41.466 40.800 0.102 0.000 1.400 223 D HN 0.310 nan 8.370 nan 0.000 0.601 224 S N -1.559 114.219 115.700 0.130 0.000 2.511 224 S HA 0.019 4.489 4.470 0.001 0.000 0.214 224 S C 1.313 175.926 174.600 0.021 0.000 0.997 224 S CA -0.166 58.078 58.200 0.073 0.000 0.908 224 S CB -0.130 63.093 63.200 0.038 0.000 0.803 224 S HN 0.577 nan 8.310 nan 0.000 0.504 225 E N 1.611 121.834 120.200 0.039 0.000 2.160 225 E HA -0.103 4.248 4.350 0.001 0.000 0.195 225 E C 1.415 177.950 176.600 -0.109 0.000 0.991 225 E CA 0.856 57.249 56.400 -0.011 0.000 0.810 225 E CB -0.273 29.438 29.700 0.020 0.000 0.742 225 E HN 0.537 nan 8.360 nan 0.000 0.466 226 G N 0.831 109.489 108.800 -0.236 0.000 2.155 226 G HA2 -0.297 3.663 3.960 0.001 0.000 0.257 226 G HA3 -0.297 3.663 3.960 0.001 0.000 0.257 226 G C 0.262 174.785 174.900 -0.629 0.000 0.983 226 G CA 0.839 45.506 45.100 -0.722 0.000 0.676 226 G HN 0.463 nan 8.290 nan 0.000 0.528 227 T N -1.212 113.195 114.554 -0.245 0.000 2.829 227 T HA 0.691 5.042 4.350 0.001 0.000 0.280 227 T C 0.108 174.837 174.700 0.048 0.000 0.999 227 T CA -1.110 60.931 62.100 -0.097 0.000 0.983 227 T CB 2.272 71.107 68.868 -0.055 0.000 0.968 227 T HN 0.281 nan 8.240 nan 0.000 0.446 228 I N 3.443 124.008 120.570 -0.009 0.000 2.329 228 I HA 0.383 4.553 4.170 0.001 0.000 0.295 228 I C 0.628 176.680 176.117 -0.108 0.000 1.109 228 I CA 0.233 61.448 61.300 -0.141 0.000 1.297 228 I CB -0.670 37.127 38.000 -0.337 0.000 1.433 228 I HN 0.769 nan 8.210 nan 0.000 0.509 229 R N 5.243 125.696 120.500 -0.078 0.000 2.561 229 R HA 0.242 4.582 4.340 0.001 0.000 0.266 229 R C -1.616 174.689 176.300 0.008 0.000 1.091 229 R CA -0.728 55.363 56.100 -0.016 0.000 0.927 229 R CB 1.778 32.081 30.300 0.005 0.000 1.240 229 R HN 0.299 nan 8.270 nan 0.000 0.449 230 Y N 2.207 122.475 120.300 -0.053 0.000 2.397 230 Y HA 0.242 4.792 4.550 0.001 0.000 0.335 230 Y C -0.556 175.330 175.900 -0.022 0.000 1.213 230 Y CA 1.081 59.159 58.100 -0.037 0.000 1.391 230 Y CB 0.910 39.352 38.460 -0.029 0.000 1.293 230 Y HN 0.633 nan 8.280 nan 0.000 0.557 231 D N 3.989 124.389 120.400 0.001 0.000 2.229 231 D HA 0.109 4.749 4.640 0.001 0.000 0.209 231 D C 0.162 176.443 176.300 -0.033 0.000 1.295 231 D CA -0.389 53.659 54.000 0.079 0.000 0.913 231 D CB 0.769 41.578 40.800 0.015 0.000 1.581 231 D HN 0.414 nan 8.370 nan 0.000 0.502 232 K N 0.781 121.252 120.400 0.118 0.000 1.988 232 K HA -0.119 4.201 4.320 0.001 0.000 0.221 232 K C 0.849 177.452 176.600 0.005 0.000 1.053 232 K CA 1.377 57.702 56.287 0.064 0.000 0.959 232 K CB -0.083 32.506 32.500 0.149 0.000 0.728 232 K HN 0.557 nan 8.250 nan 0.000 0.447 233 E N -0.321 119.895 120.200 0.027 0.000 2.318 233 E HA 0.367 4.717 4.350 0.001 0.000 0.265 233 E C 0.810 177.412 176.600 0.004 0.000 1.069 233 E CA 0.483 56.890 56.400 0.011 0.000 0.893 233 E CB 1.074 30.785 29.700 0.018 0.000 1.076 233 E HN 0.260 nan 8.360 nan 0.000 0.414 234 A N 2.302 125.121 122.820 -0.002 0.000 1.475 234 A HA -0.287 4.034 4.320 0.001 0.000 0.222 234 A C 0.581 178.157 177.584 -0.014 0.000 0.487 234 A CA 1.536 53.571 52.037 -0.002 0.000 1.107 234 A CB -1.597 17.407 19.000 0.006 0.000 1.460 234 A HN 0.541 nan 8.150 nan 0.000 0.719 235 K N 0.028 120.408 120.400 -0.033 0.000 2.800 235 K HA 0.413 4.734 4.320 0.001 0.000 0.185 235 K C -2.494 174.034 176.600 -0.120 0.000 1.082 235 K CA -1.360 54.891 56.287 -0.060 0.000 0.978 235 K CB 1.403 33.870 32.500 -0.055 0.000 1.364 235 K HN 0.385 nan 8.250 nan 0.000 0.592 236 P HA -0.218 nan 4.420 nan 0.000 0.208 236 P C 1.560 178.772 177.300 -0.147 0.000 1.195 236 P CA 1.387 64.418 63.100 -0.115 0.000 0.927 236 P CB 0.165 31.826 31.700 -0.066 0.000 0.778 237 G N 0.531 109.262 108.800 -0.114 0.000 2.732 237 G HA2 -0.331 3.630 3.960 0.001 0.000 0.222 237 G HA3 -0.331 3.630 3.960 0.001 0.000 0.222 237 G C 1.531 176.337 174.900 -0.156 0.000 1.203 237 G CA 1.156 46.182 45.100 -0.123 0.000 0.780 237 G HN 0.158 nan 8.290 nan 0.000 0.621 238 I N 1.159 121.607 120.570 -0.204 0.000 2.361 238 I HA -0.122 4.049 4.170 0.001 0.000 0.251 238 I C 2.941 178.928 176.117 -0.216 0.000 1.133 238 I CA 1.406 62.573 61.300 -0.221 0.000 1.413 238 I CB -0.917 36.923 38.000 -0.267 0.000 1.073 238 I HN 0.147 nan 8.210 nan 0.000 0.424 239 S N 0.962 116.460 115.700 -0.338 0.000 2.343 239 S HA -0.222 4.248 4.470 0.001 0.000 0.219 239 S C 1.789 176.208 174.600 -0.301 0.000 1.033 239 S CA 1.864 59.697 58.200 -0.612 0.000 1.014 239 S CB -0.452 62.189 63.200 -0.932 0.000 0.915 239 S HN 0.471 nan 8.310 nan 0.000 0.435 240 N N 1.239 119.829 118.700 -0.184 0.000 2.061 240 N HA -0.111 4.630 4.740 0.001 0.000 0.193 240 N C 1.516 177.024 175.510 -0.003 0.000 1.030 240 N CA 1.154 54.166 53.050 -0.063 0.000 0.856 240 N CB -0.534 37.921 38.487 -0.054 0.000 1.023 240 N HN 0.130 nan 8.380 nan 0.000 0.424 241 L N 0.525 121.751 121.223 0.005 0.000 2.079 241 L HA -0.074 4.267 4.340 0.001 0.000 0.210 241 L C 2.197 179.175 176.870 0.180 0.000 1.081 241 L CA 1.214 56.097 54.840 0.072 0.000 0.752 241 L CB -0.806 41.324 42.059 0.118 0.000 0.896 241 L HN 0.324 nan 8.230 nan 0.000 0.433 242 L N -1.277 120.063 121.223 0.194 0.000 2.093 242 L HA -0.204 4.137 4.340 0.001 0.000 0.208 242 L C 2.302 179.299 176.870 0.212 0.000 1.085 242 L CA 0.806 55.786 54.840 0.233 0.000 0.755 242 L CB -0.483 41.645 42.059 0.115 0.000 0.904 242 L HN 0.319 nan 8.230 nan 0.000 0.435 243 N N 0.452 119.251 118.700 0.166 0.000 2.043 243 N HA -0.169 4.571 4.740 0.001 0.000 0.193 243 N C 1.849 177.439 175.510 0.133 0.000 1.037 243 N CA 1.395 54.540 53.050 0.159 0.000 0.851 243 N CB -0.245 38.320 38.487 0.131 0.000 1.027 243 N HN 0.209 nan 8.380 nan 0.000 0.422 244 I N -0.301 120.333 120.570 0.107 0.000 2.113 244 I HA -0.370 3.800 4.170 0.001 0.000 0.242 244 I C 2.038 178.220 176.117 0.108 0.000 1.064 244 I CA 1.426 62.772 61.300 0.077 0.000 1.320 244 I CB -0.418 37.602 38.000 0.034 0.000 1.028 244 I HN 0.170 nan 8.210 nan 0.000 0.406 245 Y N 1.035 121.340 120.300 0.009 0.000 2.128 245 Y HA -0.307 4.243 4.550 0.001 0.000 0.284 245 Y C 3.019 178.949 175.900 0.050 0.000 1.154 245 Y CA 1.791 59.895 58.100 0.007 0.000 1.149 245 Y CB -0.548 37.918 38.460 0.009 0.000 0.976 245 Y HN 0.117 nan 8.280 nan 0.000 0.505 246 S N -1.139 114.763 115.700 0.336 0.000 2.359 246 S HA -0.209 4.261 4.470 0.001 0.000 0.224 246 S C 2.166 176.857 174.600 0.150 0.000 1.035 246 S CA 2.402 60.739 58.200 0.229 0.000 1.018 246 S CB -0.864 62.434 63.200 0.165 0.000 0.876 246 S HN 0.743 nan 8.310 nan 0.000 0.448 247 T N 0.306 114.927 114.554 0.111 0.000 2.857 247 T HA 0.097 4.447 4.350 0.001 0.000 0.266 247 T C 1.848 176.581 174.700 0.055 0.000 1.048 247 T CA 1.141 63.279 62.100 0.062 0.000 1.139 247 T CB -0.537 68.353 68.868 0.037 0.000 0.874 247 T HN 0.404 nan 8.240 nan 0.000 0.455 248 L N 1.681 122.939 121.223 0.057 0.000 2.240 248 L HA 0.110 4.450 4.340 0.001 0.000 0.211 248 L C 2.880 179.763 176.870 0.021 0.000 1.106 248 L CA 1.181 56.042 54.840 0.035 0.000 0.793 248 L CB -0.393 41.659 42.059 -0.012 0.000 0.927 248 L HN 0.478 nan 8.230 nan 0.000 0.446 249 S N -1.430 114.298 115.700 0.047 0.000 2.511 249 S HA 0.183 4.654 4.470 0.001 0.000 0.214 249 S C 1.562 176.220 174.600 0.096 0.000 0.997 249 S CA 0.370 58.612 58.200 0.070 0.000 0.908 249 S CB 0.686 63.970 63.200 0.139 0.000 0.803 249 S HN 0.427 nan 8.310 nan 0.000 0.504 250 G N 1.294 110.150 108.800 0.093 0.000 2.168 250 G HA2 -0.257 3.703 3.960 0.001 0.000 0.257 250 G HA3 -0.257 3.703 3.960 0.001 0.000 0.257 250 G C -0.230 174.724 174.900 0.089 0.000 0.997 250 G CA 0.337 45.482 45.100 0.075 0.000 0.708 250 G HN 0.638 nan 8.290 nan 0.000 0.520 251 Q N 0.525 120.403 119.800 0.131 0.000 2.230 251 Q HA 0.565 4.905 4.340 0.001 0.000 0.253 251 Q C 0.821 176.884 176.000 0.104 0.000 0.919 251 Q CA 0.011 55.889 55.803 0.124 0.000 0.908 251 Q CB 1.545 30.387 28.738 0.173 0.000 1.245 251 Q HN 0.603 nan 8.270 nan 0.000 0.437 252 S N 1.152 116.895 115.700 0.071 0.000 2.589 252 S HA 0.149 4.620 4.470 0.001 0.000 0.265 252 S C 1.082 175.716 174.600 0.056 0.000 1.342 252 S CA -0.493 57.737 58.200 0.051 0.000 1.005 252 S CB 0.485 63.701 63.200 0.028 0.000 0.909 252 S HN 0.655 nan 8.310 nan 0.000 0.555 253 I N 0.949 121.545 120.570 0.043 0.000 2.252 253 I HA -0.146 4.025 4.170 0.001 0.000 0.245 253 I C 2.412 178.548 176.117 0.032 0.000 1.102 253 I CA 1.419 62.751 61.300 0.053 0.000 1.385 253 I CB -0.513 37.523 38.000 0.059 0.000 1.064 253 I HN 0.676 nan 8.210 nan 0.000 0.414 254 E N 0.645 120.853 120.200 0.013 0.000 2.118 254 E HA -0.289 4.061 4.350 0.001 0.000 0.195 254 E C 1.939 178.552 176.600 0.022 0.000 0.992 254 E CA 1.316 57.721 56.400 0.010 0.000 0.804 254 E CB -0.252 29.447 29.700 -0.001 0.000 0.741 254 E HN 0.487 nan 8.360 nan 0.000 0.458 255 E N 0.314 120.533 120.200 0.032 0.000 2.072 255 E HA -0.146 4.205 4.350 0.001 0.000 0.190 255 E C 1.953 178.590 176.600 0.061 0.000 0.982 255 E CA 0.645 57.071 56.400 0.043 0.000 0.803 255 E CB -0.049 29.682 29.700 0.052 0.000 0.755 255 E HN 0.227 nan 8.360 nan 0.000 0.453 256 L N 0.832 122.093 121.223 0.062 0.000 1.994 256 L HA -0.200 4.141 4.340 0.001 0.000 0.208 256 L C 2.531 179.473 176.870 0.119 0.000 1.071 256 L CA 1.594 56.486 54.840 0.086 0.000 0.745 256 L CB -0.557 41.466 42.059 -0.060 0.000 0.892 256 L HN 0.201 nan 8.230 nan 0.000 0.431 257 E N -0.101 120.114 120.200 0.025 0.000 2.070 257 E HA -0.313 4.038 4.350 0.001 0.000 0.197 257 E C 2.254 178.878 176.600 0.040 0.000 1.004 257 E CA 1.579 57.983 56.400 0.006 0.000 0.805 257 E CB -0.163 29.538 29.700 0.000 0.000 0.744 257 E HN 0.279 nan 8.360 nan 0.000 0.451 258 R N 1.107 121.628 120.500 0.035 0.000 2.081 258 R HA -0.152 4.189 4.340 0.001 0.000 0.235 258 R C 2.253 178.557 176.300 0.007 0.000 1.131 258 R CA 1.551 57.662 56.100 0.017 0.000 0.960 258 R CB -0.084 30.223 30.300 0.012 0.000 0.856 258 R HN 0.123 nan 8.270 nan 0.000 0.436 259 Q N -1.369 118.446 119.800 0.024 0.000 2.224 259 Q HA -0.149 4.191 4.340 0.001 0.000 0.203 259 Q C 0.401 176.242 176.000 -0.265 0.000 0.970 259 Q CA 1.267 57.023 55.803 -0.079 0.000 0.865 259 Q CB 0.204 28.928 28.738 -0.023 0.000 0.922 259 Q HN 0.461 nan 8.270 nan 0.000 0.445 260 Y N -0.542 119.731 120.300 -0.045 0.000 2.607 260 Y HA 0.079 4.630 4.550 0.001 0.000 0.266 260 Y C 1.273 177.139 175.900 -0.056 0.000 1.178 260 Y CA -0.108 57.966 58.100 -0.044 0.000 1.226 260 Y CB 0.272 38.665 38.460 -0.111 0.000 1.144 260 Y HN 0.130 nan 8.280 nan 0.000 0.528 261 E N 1.259 121.474 120.200 0.026 0.000 2.360 261 E HA -0.295 4.056 4.350 0.001 0.000 0.251 261 E C 2.201 178.801 176.600 0.000 0.000 1.042 261 E CA 2.579 58.982 56.400 0.004 0.000 1.063 261 E CB -0.795 28.896 29.700 -0.015 0.000 0.970 261 E HN 0.446 nan 8.360 nan 0.000 0.513 262 G N -0.517 108.279 108.800 -0.008 0.000 3.233 262 G HA2 0.076 4.036 3.960 0.001 0.000 0.234 262 G HA3 0.076 4.036 3.960 0.001 0.000 0.234 262 G C -0.325 174.575 174.900 0.000 0.000 1.137 262 G CA -0.388 44.704 45.100 -0.014 0.000 0.763 262 G HN 0.011 nan 8.290 nan 0.000 0.549 263 K N 1.106 121.528 120.400 0.038 0.000 2.382 263 K HA 0.313 4.633 4.320 0.001 0.000 0.275 263 K C 0.603 177.267 176.600 0.108 0.000 1.009 263 K CA -0.142 56.199 56.287 0.090 0.000 0.970 263 K CB 1.439 34.034 32.500 0.158 0.000 0.934 263 K HN 0.100 nan 8.250 nan 0.000 0.479 264 G N 0.771 109.630 108.800 0.098 0.000 2.477 264 G HA2 0.147 4.107 3.960 0.001 0.000 0.304 264 G HA3 0.147 4.107 3.960 0.001 0.000 0.304 264 G C 0.375 175.413 174.900 0.230 0.000 1.175 264 G CA -0.500 44.629 45.100 0.048 0.000 0.907 264 G HN 0.495 nan 8.290 nan 0.000 0.509 265 Y N 1.026 121.391 120.300 0.108 0.000 2.332 265 Y HA -0.198 4.352 4.550 0.001 0.000 0.283 265 Y C 2.681 178.678 175.900 0.161 0.000 1.186 265 Y CA 0.890 59.081 58.100 0.152 0.000 1.266 265 Y CB -0.960 37.556 38.460 0.093 0.000 0.973 265 Y HN 0.534 nan 8.280 nan 0.000 0.548 266 G N -0.197 108.767 108.800 0.274 0.000 2.434 266 G HA2 -0.186 3.774 3.960 0.001 0.000 0.214 266 G HA3 -0.186 3.774 3.960 0.001 0.000 0.214 266 G C 1.829 176.841 174.900 0.186 0.000 1.202 266 G CA 1.792 47.002 45.100 0.183 0.000 0.788 266 G HN 0.412 nan 8.290 nan 0.000 0.539 267 V N -1.842 118.207 119.914 0.225 0.000 2.871 267 V HA 0.126 4.246 4.120 0.001 0.000 0.256 267 V C 2.313 178.628 176.094 0.368 0.000 1.082 267 V CA 1.572 64.019 62.300 0.245 0.000 1.105 267 V CB -0.575 31.383 31.823 0.225 0.000 0.713 267 V HN 0.187 nan 8.190 nan 0.000 0.473 268 F N 1.670 121.773 119.950 0.254 0.000 2.186 268 F HA 0.089 4.617 4.527 0.001 0.000 0.299 268 F C 2.248 178.094 175.800 0.077 0.000 1.090 268 F CA 1.899 59.968 58.000 0.116 0.000 1.307 268 F CB -0.259 38.707 39.000 -0.057 0.000 1.019 268 F HN 0.078 nan 8.300 nan 0.000 0.489 269 K N -0.002 120.391 120.400 -0.012 0.000 2.062 269 K HA -0.035 4.286 4.320 0.001 0.000 0.205 269 K C 2.323 178.868 176.600 -0.092 0.000 1.051 269 K CA 0.987 57.192 56.287 -0.137 0.000 0.941 269 K CB -0.465 32.022 32.500 -0.021 0.000 0.719 269 K HN 0.303 nan 8.250 nan 0.000 0.440 270 A N 2.128 124.951 122.820 0.006 0.000 1.858 270 A HA -0.222 4.098 4.320 0.001 0.000 0.216 270 A C 1.628 179.213 177.584 0.001 0.000 1.190 270 A CA 2.041 54.085 52.037 0.012 0.000 0.617 270 A CB -0.531 18.500 19.000 0.053 0.000 0.827 270 A HN 0.177 nan 8.150 nan 0.000 0.443 271 D N -0.512 119.929 120.400 0.068 0.000 2.117 271 D HA -0.130 4.511 4.640 0.001 0.000 0.197 271 D C 1.830 178.107 176.300 -0.039 0.000 0.987 271 D CA 1.348 55.418 54.000 0.117 0.000 0.829 271 D CB -0.429 40.600 40.800 0.382 0.000 0.961 271 D HN 0.369 nan 8.370 nan 0.000 0.460 272 L N 0.784 121.921 121.223 -0.143 0.000 2.056 272 L HA -0.019 4.321 4.340 0.001 0.000 0.207 272 L C 2.085 178.789 176.870 -0.277 0.000 1.078 272 L CA 1.661 56.287 54.840 -0.356 0.000 0.749 272 L CB -0.709 41.109 42.059 -0.402 0.000 0.901 272 L HN -0.027 nan 8.230 nan 0.000 0.433 273 A N -1.024 121.688 122.820 -0.181 0.000 1.940 273 A HA -0.239 4.082 4.320 0.001 0.000 0.219 273 A C 2.207 179.718 177.584 -0.121 0.000 1.176 273 A CA 1.832 53.791 52.037 -0.131 0.000 0.631 273 A CB -0.537 18.411 19.000 -0.087 0.000 0.814 273 A HN 0.609 nan 8.150 nan 0.000 0.446 274 Q N -0.852 118.880 119.800 -0.112 0.000 2.049 274 Q HA -0.069 4.272 4.340 0.001 0.000 0.198 274 Q C 2.331 178.253 176.000 -0.131 0.000 0.971 274 Q CA 1.435 57.182 55.803 -0.094 0.000 0.833 274 Q CB -1.098 27.607 28.738 -0.056 0.000 0.896 274 Q HN 0.476 nan 8.270 nan 0.000 0.434 275 V N 0.707 120.496 119.914 -0.208 0.000 2.469 275 V HA -0.195 3.926 4.120 0.001 0.000 0.251 275 V C 2.145 178.121 176.094 -0.198 0.000 1.064 275 V CA 1.404 63.557 62.300 -0.245 0.000 1.066 275 V CB -0.209 31.329 31.823 -0.475 0.000 0.667 275 V HN 0.129 nan 8.190 nan 0.000 0.461 276 V N -0.295 119.501 119.914 -0.196 0.000 2.591 276 V HA -0.150 3.970 4.120 0.001 0.000 0.249 276 V C 2.193 178.215 176.094 -0.120 0.000 1.053 276 V CA 2.091 64.302 62.300 -0.148 0.000 1.068 276 V CB -0.304 31.436 31.823 -0.138 0.000 0.689 276 V HN 0.483 nan 8.190 nan 0.000 0.462 277 I N -0.281 120.225 120.570 -0.107 0.000 2.162 277 I HA -0.174 3.997 4.170 0.001 0.000 0.238 277 I C 2.644 178.716 176.117 -0.075 0.000 1.076 277 I CA 1.295 62.546 61.300 -0.083 0.000 1.353 277 I CB -0.307 37.653 38.000 -0.066 0.000 1.063 277 I HN 0.264 nan 8.210 nan 0.000 0.408 278 E N 0.836 120.993 120.200 -0.072 0.000 2.065 278 E HA -0.237 4.114 4.350 0.001 0.000 0.201 278 E C 2.123 178.687 176.600 -0.060 0.000 1.016 278 E CA 2.122 58.488 56.400 -0.057 0.000 0.818 278 E CB -0.546 29.121 29.700 -0.055 0.000 0.749 278 E HN 0.320 nan 8.360 nan 0.000 0.453 279 T N 0.324 114.831 114.554 -0.078 0.000 2.803 279 T HA -0.106 4.245 4.350 0.001 0.000 0.269 279 T C 1.626 176.251 174.700 -0.124 0.000 1.052 279 T CA 1.058 63.109 62.100 -0.082 0.000 1.136 279 T CB -0.092 68.727 68.868 -0.082 0.000 0.864 279 T HN 0.120 nan 8.240 nan 0.000 0.467 280 L N -0.230 120.913 121.223 -0.132 0.000 2.477 280 L HA 0.225 4.566 4.340 0.001 0.000 0.220 280 L C 2.673 179.490 176.870 -0.088 0.000 1.106 280 L CA 0.172 54.921 54.840 -0.153 0.000 0.851 280 L CB -0.412 41.551 42.059 -0.160 0.000 0.994 280 L HN 0.116 nan 8.230 nan 0.000 0.462 281 R N 1.450 121.918 120.500 -0.053 0.000 2.103 281 R HA -0.166 4.175 4.340 0.001 0.000 0.234 281 R C -0.346 175.960 176.300 0.010 0.000 1.132 281 R CA 2.277 58.368 56.100 -0.015 0.000 0.925 281 R CB -1.215 29.078 30.300 -0.011 0.000 0.842 281 R HN 0.194 nan 8.270 nan 0.000 0.430 282 P HA -0.184 nan 4.420 nan 0.000 0.216 282 P C 1.465 178.797 177.300 0.053 0.000 1.150 282 P CA 1.612 64.733 63.100 0.034 0.000 0.843 282 P CB -0.184 31.532 31.700 0.025 0.000 0.787 283 I N -0.260 120.315 120.570 0.008 0.000 2.252 283 I HA -0.223 3.948 4.170 0.001 0.000 0.245 283 I C 2.844 178.997 176.117 0.060 0.000 1.102 283 I CA 1.426 62.732 61.300 0.011 0.000 1.385 283 I CB -0.767 37.170 38.000 -0.105 0.000 1.064 283 I HN -0.054 nan 8.210 nan 0.000 0.414 284 Q N 0.529 120.346 119.800 0.028 0.000 2.170 284 Q HA -0.213 4.128 4.340 0.001 0.000 0.203 284 Q C 1.983 178.131 176.000 0.247 0.000 0.976 284 Q CA 1.420 57.265 55.803 0.071 0.000 0.858 284 Q CB -0.010 28.754 28.738 0.044 0.000 0.907 284 Q HN 0.564 nan 8.270 nan 0.000 0.433 285 E N 0.539 120.866 120.200 0.212 0.000 1.999 285 E HA -0.144 4.207 4.350 0.001 0.000 0.194 285 E C 1.959 178.728 176.600 0.281 0.000 0.995 285 E CA 0.744 57.291 56.400 0.244 0.000 0.825 285 E CB -0.138 29.646 29.700 0.140 0.000 0.777 285 E HN 0.196 nan 8.360 nan 0.000 0.459 286 R N 0.011 120.664 120.500 0.254 0.000 2.204 286 R HA -0.241 4.099 4.340 0.001 0.000 0.253 286 R C 2.349 178.924 176.300 0.459 0.000 1.172 286 R CA 1.714 58.034 56.100 0.367 0.000 0.994 286 R CB -0.544 29.976 30.300 0.367 0.000 0.874 286 R HN 0.327 nan 8.270 nan 0.000 0.462 287 Y N 0.668 121.083 120.300 0.192 0.000 2.114 287 Y HA -0.263 4.288 4.550 0.001 0.000 0.284 287 Y C 2.028 177.968 175.900 0.066 0.000 1.143 287 Y CA 1.868 60.018 58.100 0.082 0.000 1.135 287 Y CB -0.531 37.861 38.460 -0.112 0.000 0.980 287 Y HN 0.100 nan 8.280 nan 0.000 0.499 288 H N -1.824 117.291 119.070 0.076 0.000 2.352 288 H HA -0.176 4.381 4.556 0.001 0.000 0.299 288 H C 2.114 177.393 175.328 -0.082 0.000 1.097 288 H CA 1.935 57.934 56.048 -0.082 0.000 1.311 288 H CB -0.399 29.415 29.762 0.086 0.000 1.377 288 H HN 0.596 nan 8.280 nan 0.000 0.504 289 H N -0.617 118.491 119.070 0.063 0.000 2.289 289 H HA -0.217 4.340 4.556 0.001 0.000 0.296 289 H C 1.698 176.940 175.328 -0.143 0.000 1.091 289 H CA 1.999 58.005 56.048 -0.070 0.000 1.274 289 H CB -0.745 28.939 29.762 -0.130 0.000 1.364 289 H HN 0.418 nan 8.280 nan 0.000 0.490 290 W N -0.131 120.837 121.300 -0.554 0.000 2.465 290 W HA -0.108 4.552 4.660 0.001 0.000 0.268 290 W C 2.257 178.547 176.519 -0.383 0.000 1.242 290 W CA 0.590 57.603 57.345 -0.552 0.000 1.248 290 W CB -0.055 29.235 29.460 -0.284 0.000 1.118 290 W HN 0.262 nan 8.180 nan 0.000 0.587 291 M N 0.161 119.639 119.600 -0.204 0.000 2.132 291 M HA -0.150 4.331 4.480 0.001 0.000 0.263 291 M C 1.879 178.105 176.300 -0.122 0.000 1.065 291 M CA 1.820 56.990 55.300 -0.218 0.000 1.122 291 M CB -1.451 30.939 32.600 -0.350 0.000 1.365 291 M HN 0.281 nan 8.290 nan 0.000 0.411 292 E N -1.537 118.591 120.200 -0.119 0.000 2.452 292 E HA 0.082 4.433 4.350 0.001 0.000 0.197 292 E C 0.579 177.121 176.600 -0.098 0.000 1.022 292 E CA -0.035 56.319 56.400 -0.077 0.000 0.890 292 E CB 0.109 29.785 29.700 -0.041 0.000 0.918 292 E HN 0.108 nan 8.360 nan 0.000 0.496 293 S N 1.296 116.885 115.700 -0.186 0.000 2.545 293 S HA 0.016 4.486 4.470 0.001 0.000 0.275 293 S C 0.812 175.353 174.600 -0.098 0.000 1.299 293 S CA -0.490 57.595 58.200 -0.191 0.000 1.048 293 S CB 1.027 63.969 63.200 -0.429 0.000 0.938 293 S HN 0.393 nan 8.310 nan 0.000 0.496 294 E N 2.858 123.024 120.200 -0.056 0.000 2.478 294 E HA -0.018 4.333 4.350 0.001 0.000 0.198 294 E C 0.892 177.500 176.600 0.013 0.000 1.046 294 E CA 0.368 56.760 56.400 -0.014 0.000 0.870 294 E CB 0.038 29.733 29.700 -0.007 0.000 0.818 294 E HN 0.541 nan 8.360 nan 0.000 0.527 295 E N 0.671 120.867 120.200 -0.006 0.000 2.338 295 E HA -0.108 4.243 4.350 0.001 0.000 0.197 295 E C 1.757 178.490 176.600 0.222 0.000 1.007 295 E CA 0.274 56.715 56.400 0.067 0.000 0.849 295 E CB 0.005 29.689 29.700 -0.027 0.000 0.774 295 E HN 0.321 nan 8.360 nan 0.000 0.506 296 L N 1.505 122.852 121.223 0.205 0.000 2.027 296 L HA -0.139 4.201 4.340 0.001 0.000 0.206 296 L C 1.569 178.514 176.870 0.126 0.000 1.074 296 L CA 1.893 56.883 54.840 0.251 0.000 0.745 296 L CB -0.391 41.768 42.059 0.167 0.000 0.898 296 L HN -0.050 nan 8.230 nan 0.000 0.433 297 D N -0.989 119.458 120.400 0.079 0.000 2.178 297 D HA -0.174 4.467 4.640 0.001 0.000 0.202 297 D C 2.186 178.522 176.300 0.061 0.000 0.974 297 D CA 0.782 54.814 54.000 0.053 0.000 0.841 297 D CB 0.226 41.047 40.800 0.035 0.000 0.953 297 D HN 0.219 nan 8.370 nan 0.000 0.478 298 R N 0.678 121.224 120.500 0.077 0.000 2.088 298 R HA -0.120 4.221 4.340 0.001 0.000 0.232 298 R C 2.483 178.833 176.300 0.082 0.000 1.136 298 R CA 0.862 57.007 56.100 0.075 0.000 0.926 298 R CB -0.799 29.551 30.300 0.084 0.000 0.837 298 R HN -0.039 nan 8.270 nan 0.000 0.429 299 V N 1.016 120.998 119.914 0.114 0.000 2.370 299 V HA -0.279 3.841 4.120 0.001 0.000 0.252 299 V C 2.238 178.366 176.094 0.056 0.000 1.068 299 V CA 1.849 64.203 62.300 0.090 0.000 1.061 299 V CB -0.509 31.369 31.823 0.092 0.000 0.656 299 V HN 0.348 nan 8.190 nan 0.000 0.455 300 L N -0.594 120.660 121.223 0.051 0.000 2.291 300 L HA -0.111 4.229 4.340 0.001 0.000 0.214 300 L C 2.247 179.157 176.870 0.066 0.000 1.120 300 L CA 1.139 56.007 54.840 0.047 0.000 0.799 300 L CB -0.482 41.593 42.059 0.026 0.000 0.925 300 L HN 0.415 nan 8.230 nan 0.000 0.446 301 D N -0.245 120.189 120.400 0.056 0.000 2.106 301 D HA -0.200 4.441 4.640 0.001 0.000 0.203 301 D C 1.878 178.208 176.300 0.048 0.000 0.977 301 D CA 0.939 54.969 54.000 0.051 0.000 0.844 301 D CB 0.003 40.828 40.800 0.042 0.000 1.002 301 D HN 0.283 nan 8.370 nan 0.000 0.461 302 E N 0.655 120.883 120.200 0.047 0.000 2.114 302 E HA -0.185 4.166 4.350 0.001 0.000 0.199 302 E C 2.062 178.682 176.600 0.033 0.000 1.008 302 E CA 1.489 57.911 56.400 0.037 0.000 0.810 302 E CB -0.244 29.480 29.700 0.041 0.000 0.739 302 E HN 0.241 nan 8.360 nan 0.000 0.456 303 G N 0.684 109.516 108.800 0.053 0.000 2.421 303 G HA2 -0.275 3.685 3.960 0.001 0.000 0.216 303 G HA3 -0.275 3.685 3.960 0.001 0.000 0.216 303 G C 1.690 176.616 174.900 0.043 0.000 1.171 303 G CA 1.173 46.317 45.100 0.074 0.000 0.775 303 G HN 0.440 nan 8.290 nan 0.000 0.543 304 A N 0.621 123.491 122.820 0.085 0.000 1.917 304 A HA -0.104 4.217 4.320 0.001 0.000 0.219 304 A C 2.157 179.725 177.584 -0.026 0.000 1.182 304 A CA 2.178 54.245 52.037 0.050 0.000 0.633 304 A CB -0.443 18.606 19.000 0.083 0.000 0.819 304 A HN 0.479 nan 8.150 nan 0.000 0.448 305 E N -0.426 119.771 120.200 -0.005 0.000 2.028 305 E HA -0.150 4.201 4.350 0.001 0.000 0.191 305 E C 2.083 178.672 176.600 -0.018 0.000 0.988 305 E CA 1.222 57.618 56.400 -0.006 0.000 0.799 305 E CB -0.105 29.599 29.700 0.007 0.000 0.755 305 E HN 0.557 nan 8.360 nan 0.000 0.447 306 K N 0.129 120.518 120.400 -0.019 0.000 2.113 306 K HA -0.199 4.122 4.320 0.001 0.000 0.208 306 K C 2.049 178.656 176.600 0.011 0.000 1.047 306 K CA 1.228 57.513 56.287 -0.004 0.000 0.928 306 K CB -0.141 32.346 32.500 -0.021 0.000 0.716 306 K HN 0.082 nan 8.250 nan 0.000 0.446 307 A N 1.108 123.854 122.820 -0.123 0.000 1.970 307 A HA -0.121 4.200 4.320 0.001 0.000 0.216 307 A C 1.861 179.441 177.584 -0.005 0.000 1.170 307 A CA 1.420 53.360 52.037 -0.161 0.000 0.645 307 A CB -0.393 17.935 19.000 -1.120 0.000 0.816 307 A HN 0.277 nan 8.150 nan 0.000 0.447 308 N N -0.103 118.572 118.700 -0.042 0.000 2.250 308 N HA -0.148 4.593 4.740 0.001 0.000 0.181 308 N C 1.966 177.466 175.510 -0.016 0.000 1.017 308 N CA 1.199 54.243 53.050 -0.009 0.000 0.866 308 N CB -0.153 38.334 38.487 -0.000 0.000 0.985 308 N HN 0.405 nan 8.380 nan 0.000 0.429 309 R N 0.588 121.085 120.500 -0.004 0.000 2.152 309 R HA -0.005 4.336 4.340 0.001 0.000 0.232 309 R C 1.271 177.563 176.300 -0.013 0.000 1.117 309 R CA 1.182 57.279 56.100 -0.004 0.000 0.981 309 R CB -1.000 29.305 30.300 0.008 0.000 0.870 309 R HN 0.180 nan 8.270 nan 0.000 0.451 310 V N 1.628 121.542 119.914 -0.001 0.000 2.331 310 V HA -0.006 4.115 4.120 0.001 0.000 0.242 310 V C 2.750 178.735 176.094 -0.181 0.000 1.034 310 V CA 1.587 63.864 62.300 -0.039 0.000 1.027 310 V CB -0.827 31.037 31.823 0.069 0.000 0.667 310 V HN 0.475 nan 8.190 nan 0.000 0.457 311 A N -0.193 122.462 122.820 -0.274 0.000 1.948 311 A HA -0.244 4.077 4.320 0.001 0.000 0.220 311 A C 2.443 179.888 177.584 -0.232 0.000 1.177 311 A CA 2.548 54.340 52.037 -0.408 0.000 0.636 311 A CB -0.699 18.094 19.000 -0.345 0.000 0.815 311 A HN 0.520 nan 8.150 nan 0.000 0.449 312 S N -0.821 114.801 115.700 -0.130 0.000 2.387 312 S HA -0.109 4.362 4.470 0.001 0.000 0.226 312 S C 1.922 176.468 174.600 -0.090 0.000 1.026 312 S CA 1.351 59.497 58.200 -0.089 0.000 0.972 312 S CB -0.221 62.948 63.200 -0.052 0.000 0.814 312 S HN 0.775 nan 8.310 nan 0.000 0.477 313 E N 1.630 121.776 120.200 -0.090 0.000 2.058 313 E HA -0.204 4.146 4.350 0.001 0.000 0.194 313 E C 1.985 178.527 176.600 -0.097 0.000 0.997 313 E CA 1.368 57.721 56.400 -0.078 0.000 0.801 313 E CB -0.348 29.312 29.700 -0.067 0.000 0.746 313 E HN 0.339 nan 8.360 nan 0.000 0.450 314 M N -0.274 119.246 119.600 -0.134 0.000 2.117 314 M HA -0.089 4.391 4.480 0.001 0.000 0.262 314 M C 1.971 178.191 176.300 -0.134 0.000 1.065 314 M CA 1.346 56.559 55.300 -0.145 0.000 1.114 314 M CB -0.286 32.196 32.600 -0.196 0.000 1.361 314 M HN 0.140 nan 8.290 nan 0.000 0.408 315 V N -0.103 119.729 119.914 -0.136 0.000 2.287 315 V HA -0.293 3.827 4.120 0.001 0.000 0.248 315 V C 2.475 178.518 176.094 -0.085 0.000 1.053 315 V CA 2.178 64.411 62.300 -0.111 0.000 1.027 315 V CB -0.867 30.898 31.823 -0.098 0.000 0.646 315 V HN 0.449 nan 8.190 nan 0.000 0.447 316 R N 0.716 121.171 120.500 -0.075 0.000 2.115 316 R HA -0.208 4.133 4.340 0.001 0.000 0.239 316 R C 2.304 178.568 176.300 -0.059 0.000 1.133 316 R CA 2.001 58.067 56.100 -0.057 0.000 0.935 316 R CB -0.472 29.796 30.300 -0.052 0.000 0.853 316 R HN 0.512 nan 8.270 nan 0.000 0.433 317 K N -0.512 119.844 120.400 -0.074 0.000 2.103 317 K HA -0.143 4.178 4.320 0.001 0.000 0.207 317 K C 2.177 178.733 176.600 -0.073 0.000 1.048 317 K CA 1.801 58.042 56.287 -0.076 0.000 0.930 317 K CB -0.163 32.278 32.500 -0.099 0.000 0.716 317 K HN 0.265 nan 8.250 nan 0.000 0.444 318 M N 0.534 120.080 119.600 -0.091 0.000 2.159 318 M HA -0.172 4.308 4.480 0.001 0.000 0.263 318 M C 1.837 178.113 176.300 -0.039 0.000 1.063 318 M CA 1.637 56.896 55.300 -0.069 0.000 1.110 318 M CB -0.245 32.266 32.600 -0.148 0.000 1.374 318 M HN 0.166 nan 8.290 nan 0.000 0.411 319 E N -0.151 120.021 120.200 -0.047 0.000 2.072 319 E HA -0.222 4.128 4.350 0.001 0.000 0.191 319 E C 2.025 178.609 176.600 -0.027 0.000 0.985 319 E CA 0.941 57.322 56.400 -0.030 0.000 0.801 319 E CB -0.036 29.651 29.700 -0.021 0.000 0.750 319 E HN 0.305 nan 8.360 nan 0.000 0.452 320 Q N 0.766 120.548 119.800 -0.030 0.000 2.062 320 Q HA -0.248 4.092 4.340 0.001 0.000 0.209 320 Q C 1.982 177.972 176.000 -0.017 0.000 0.996 320 Q CA 2.159 57.949 55.803 -0.022 0.000 0.859 320 Q CB -0.579 28.142 28.738 -0.028 0.000 0.920 320 Q HN 0.312 nan 8.270 nan 0.000 0.415 321 A N 0.144 122.939 122.820 -0.041 0.000 1.849 321 A HA -0.258 4.063 4.320 0.001 0.000 0.217 321 A C 2.012 179.578 177.584 -0.030 0.000 1.202 321 A CA 2.405 54.408 52.037 -0.057 0.000 0.629 321 A CB -0.763 18.105 19.000 -0.219 0.000 0.834 321 A HN 0.493 nan 8.150 nan 0.000 0.447 322 M N -1.634 117.848 119.600 -0.196 0.000 2.202 322 M HA 0.011 4.492 4.480 0.001 0.000 0.262 322 M C 1.488 177.834 176.300 0.077 0.000 1.063 322 M CA 1.463 56.727 55.300 -0.061 0.000 1.097 322 M CB -1.367 31.186 32.600 -0.077 0.000 1.382 322 M HN 1.068 nan 8.290 nan 0.000 0.413 323 G N 2.020 110.842 108.800 0.036 0.000 2.325 323 G HA2 -0.171 3.790 3.960 0.001 0.000 0.248 323 G HA3 -0.171 3.790 3.960 0.001 0.000 0.248 323 G C -0.390 174.530 174.900 0.033 0.000 1.108 323 G CA -0.369 44.754 45.100 0.039 0.000 0.881 323 G HN 0.381 nan 8.290 nan 0.000 0.494 324 L N 0.052 121.289 121.223 0.024 0.000 2.307 324 L HA 0.659 5.000 4.340 0.001 0.000 0.282 324 L C 1.574 178.452 176.870 0.013 0.000 1.051 324 L CA 0.351 55.206 54.840 0.026 0.000 0.804 324 L CB 1.255 43.332 42.059 0.031 0.000 1.197 324 L HN 1.096 nan 8.230 nan 0.000 0.431 325 G N 3.155 111.962 108.800 0.012 0.000 2.561 325 G HA2 -0.270 3.691 3.960 0.001 0.000 0.289 325 G HA3 -0.270 3.691 3.960 0.001 0.000 0.289 325 G C -0.176 174.726 174.900 0.003 0.000 1.169 325 G CA 0.064 45.166 45.100 0.004 0.000 0.980 325 G HN 0.594 nan 8.290 nan 0.000 0.550 326 R N 0.000 120.499 120.500 -0.002 0.000 2.786 326 R HA 0.000 4.341 4.340 0.001 0.000 0.208 326 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 326 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535