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 3abk_1_B DATA FIRST_RESID 2 DATA SEQUENCE AYPMQLGFQD ATSPIMEELL HFHDHTLMIV FLISSLVLYI ISLMLTTKLT DATA SEQUENCE HTSTMDAQEV ETIWTILPAI ILILIALPSL RILYMMDEIN NPSLTVKTMG DATA SEQUENCE HQWYWSYEYT DYEDLSFDSY MIPTSELKPG ELRLLEVDNR VVLPMEMTIR DATA SEQUENCE MLVSSEDVLH SWAVPSLGLK TDAIPGRLNQ TTLMSSRPGL YYGQCSEICG DATA SEQUENCE SNHSFMPIVL ELVPLKYFEK WSASML 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.516 177.584 -0.113 0.000 1.274 2 A CA 0.000 51.929 52.037 -0.179 0.000 0.836 2 A CB 0.000 18.867 19.000 -0.222 0.000 0.831 3 Y N -1.367 118.920 120.300 -0.022 0.000 2.602 3 Y HA 0.859 5.409 4.550 0.000 0.000 0.342 3 Y C -2.890 172.997 175.900 -0.022 0.000 1.029 3 Y CA -3.275 54.809 58.100 -0.026 0.000 1.080 3 Y CB -0.008 38.443 38.460 -0.015 0.000 1.284 3 Y HN 0.426 nan 8.280 nan 0.000 0.485 4 P HA 0.187 nan 4.420 nan 0.000 0.268 4 P C -0.418 176.941 177.300 0.099 0.000 1.205 4 P CA 0.287 63.431 63.100 0.074 0.000 0.771 4 P CB 0.332 32.069 31.700 0.063 0.000 0.858 5 M N -1.757 117.855 119.600 0.020 0.000 2.872 5 M HA -0.261 4.219 4.480 0.000 0.000 0.200 5 M C 0.246 176.550 176.300 0.007 0.000 0.582 5 M CA 0.784 56.096 55.300 0.022 0.000 0.706 5 M CB -1.604 31.029 32.600 0.055 0.000 2.560 5 M HN 0.515 nan 8.290 nan 0.000 0.476 6 Q N 0.980 120.701 119.800 -0.130 0.000 2.364 6 Q HA 0.264 4.604 4.340 0.000 0.000 0.267 6 Q C 0.719 176.640 176.000 -0.132 0.000 0.999 6 Q CA 0.063 55.714 55.803 -0.253 0.000 0.886 6 Q CB 0.771 29.062 28.738 -0.744 0.000 1.243 6 Q HN 0.603 nan 8.270 nan 0.000 0.415 7 L N 2.316 123.504 121.223 -0.058 0.000 2.467 7 L HA 0.342 4.682 4.340 0.000 0.000 0.213 7 L C 1.055 177.873 176.870 -0.086 0.000 1.053 7 L CA 0.488 55.303 54.840 -0.042 0.000 0.847 7 L CB 0.223 42.297 42.059 0.025 0.000 1.075 7 L HN 0.775 nan 8.230 nan 0.000 0.479 8 G N -1.048 107.712 108.800 -0.065 0.000 3.008 8 G HA2 0.363 4.323 3.960 0.000 0.000 0.181 8 G HA3 0.363 4.323 3.960 0.000 0.000 0.181 8 G C -0.936 173.857 174.900 -0.178 0.000 1.309 8 G CA -0.572 44.451 45.100 -0.128 0.000 1.009 8 G HN -0.175 nan 8.290 nan 0.000 0.584 9 F N 0.987 120.907 119.950 -0.049 0.000 2.450 9 F HA 0.235 4.762 4.527 0.000 0.000 0.339 9 F C 1.381 177.167 175.800 -0.024 0.000 1.146 9 F CA -0.204 57.754 58.000 -0.070 0.000 1.267 9 F CB 0.820 39.777 39.000 -0.072 0.000 1.178 9 F HN 0.251 nan 8.300 nan 0.000 0.585 10 Q N 1.663 121.571 119.800 0.181 0.000 2.326 10 Q HA -0.074 4.266 4.340 0.000 0.000 0.314 10 Q C -0.731 175.374 176.000 0.174 0.000 1.091 10 Q CA -0.118 55.781 55.803 0.160 0.000 0.974 10 Q CB 0.185 29.000 28.738 0.128 0.000 1.220 10 Q HN 0.437 nan 8.270 nan 0.000 0.398 11 D N 0.784 121.298 120.400 0.189 0.000 2.506 11 D HA 0.109 4.749 4.640 0.000 0.000 0.234 11 D C -0.431 175.911 176.300 0.069 0.000 1.143 11 D CA 0.298 54.374 54.000 0.127 0.000 0.871 11 D CB 0.513 41.391 40.800 0.130 0.000 1.190 11 D HN 0.571 nan 8.370 nan 0.000 0.459 12 A N 1.963 124.790 122.820 0.011 0.000 2.450 12 A HA 0.289 4.609 4.320 0.000 0.000 0.255 12 A C 1.078 178.632 177.584 -0.050 0.000 1.096 12 A CA -0.119 51.891 52.037 -0.044 0.000 0.778 12 A CB 0.368 19.320 19.000 -0.080 0.000 1.031 12 A HN 0.549 nan 8.150 nan 0.000 0.494 13 T N 0.992 115.473 114.554 -0.122 0.000 3.014 13 T HA 0.154 4.504 4.350 0.000 0.000 0.250 13 T C 0.756 175.331 174.700 -0.208 0.000 1.060 13 T CA 0.922 62.883 62.100 -0.231 0.000 1.040 13 T CB -0.127 68.422 68.868 -0.532 0.000 0.971 13 T HN 0.930 nan 8.240 nan 0.000 0.497 14 S N 0.563 116.170 115.700 -0.155 0.000 2.568 14 S HA 0.514 4.984 4.470 0.000 0.000 0.293 14 S C -2.601 171.950 174.600 -0.082 0.000 1.089 14 S CA -1.516 56.611 58.200 -0.122 0.000 0.945 14 S CB 2.355 65.480 63.200 -0.125 0.000 1.077 14 S HN -0.233 nan 8.310 nan 0.000 0.485 15 P HA -0.086 nan 4.420 nan 0.000 0.215 15 P C 1.410 178.687 177.300 -0.038 0.000 1.153 15 P CA 0.815 63.896 63.100 -0.032 0.000 0.853 15 P CB -0.016 31.670 31.700 -0.023 0.000 0.788 16 I N -1.458 119.080 120.570 -0.053 0.000 2.208 16 I HA -0.223 3.947 4.170 0.000 0.000 0.245 16 I C 2.170 178.235 176.117 -0.087 0.000 1.097 16 I CA 1.834 63.096 61.300 -0.062 0.000 1.363 16 I CB -1.236 36.724 38.000 -0.067 0.000 1.051 16 I HN 0.077 nan 8.210 nan 0.000 0.413 17 M N 0.804 120.339 119.600 -0.108 0.000 2.229 17 M HA -0.163 4.317 4.480 0.000 0.000 0.264 17 M C 2.099 178.304 176.300 -0.158 0.000 1.063 17 M CA 1.609 56.817 55.300 -0.152 0.000 1.114 17 M CB -0.532 31.977 32.600 -0.150 0.000 1.387 17 M HN 0.191 nan 8.290 nan 0.000 0.420 18 E N -0.282 119.851 120.200 -0.111 0.000 2.051 18 E HA -0.215 4.135 4.350 0.000 0.000 0.192 18 E C 1.749 178.264 176.600 -0.142 0.000 0.991 18 E CA 1.301 57.622 56.400 -0.131 0.000 0.799 18 E CB -0.022 29.663 29.700 -0.026 0.000 0.748 18 E HN 0.496 nan 8.360 nan 0.000 0.449 19 E N 0.658 120.854 120.200 -0.006 0.000 2.086 19 E HA -0.237 4.113 4.350 0.000 0.000 0.200 19 E C 2.325 178.948 176.600 0.037 0.000 1.012 19 E CA 1.067 57.505 56.400 0.064 0.000 0.812 19 E CB -0.381 29.332 29.700 0.021 0.000 0.743 19 E HN 0.402 nan 8.360 nan 0.000 0.453 20 L N 0.463 121.654 121.223 -0.054 0.000 2.042 20 L HA -0.209 4.131 4.340 0.000 0.000 0.210 20 L C 2.692 179.529 176.870 -0.056 0.000 1.076 20 L CA 0.907 55.722 54.840 -0.042 0.000 0.749 20 L CB -0.582 41.348 42.059 -0.215 0.000 0.893 20 L HN 0.125 nan 8.230 nan 0.000 0.432 21 L N -1.083 120.014 121.223 -0.210 0.000 2.013 21 L HA -0.269 4.071 4.340 0.000 0.000 0.212 21 L C 2.786 179.625 176.870 -0.052 0.000 1.073 21 L CA 1.241 55.984 54.840 -0.163 0.000 0.753 21 L CB -1.006 40.890 42.059 -0.272 0.000 0.890 21 L HN 0.385 nan 8.230 nan 0.000 0.432 22 H N -1.242 117.892 119.070 0.106 0.000 2.423 22 H HA -0.153 4.403 4.556 0.000 0.000 0.297 22 H C 2.065 177.485 175.328 0.154 0.000 1.075 22 H CA 1.523 57.637 56.048 0.110 0.000 1.342 22 H CB -0.384 29.426 29.762 0.079 0.000 1.395 22 H HN 0.355 nan 8.280 nan 0.000 0.530 23 F N 1.197 121.229 119.950 0.136 0.000 2.163 23 F HA -0.172 4.355 4.527 0.000 0.000 0.297 23 F C 2.870 178.778 175.800 0.181 0.000 1.094 23 F CA 1.296 59.376 58.000 0.132 0.000 1.290 23 F CB -0.222 38.825 39.000 0.079 0.000 1.017 23 F HN 0.176 nan 8.300 nan 0.000 0.483 24 H N 0.107 119.130 119.070 -0.079 0.000 2.352 24 H HA -0.188 4.368 4.556 0.000 0.000 0.299 24 H C 1.535 176.813 175.328 -0.083 0.000 1.097 24 H CA 2.049 58.032 56.048 -0.108 0.000 1.311 24 H CB -0.277 29.611 29.762 0.209 0.000 1.377 24 H HN 0.261 nan 8.280 nan 0.000 0.504 25 D N -0.494 119.861 120.400 -0.076 0.000 2.123 25 D HA -0.176 4.464 4.640 0.000 0.000 0.196 25 D C 2.160 178.404 176.300 -0.092 0.000 0.992 25 D CA 1.599 55.548 54.000 -0.085 0.000 0.833 25 D CB -0.639 40.216 40.800 0.091 0.000 0.954 25 D HN 0.608 nan 8.370 nan 0.000 0.455 26 H N 0.070 119.052 119.070 -0.147 0.000 2.321 26 H HA -0.054 4.502 4.556 0.000 0.000 0.300 26 H C 1.740 176.929 175.328 -0.231 0.000 1.087 26 H CA 2.413 58.382 56.048 -0.131 0.000 1.319 26 H CB -0.164 29.561 29.762 -0.061 0.000 1.379 26 H HN -0.035 nan 8.280 nan 0.000 0.501 27 T N 0.999 115.290 114.554 -0.438 0.000 2.857 27 T HA -0.092 4.258 4.350 0.000 0.000 0.266 27 T C 1.948 176.377 174.700 -0.450 0.000 1.048 27 T CA 1.030 62.827 62.100 -0.505 0.000 1.139 27 T CB -0.336 68.195 68.868 -0.563 0.000 0.874 27 T HN 0.182 nan 8.240 nan 0.000 0.455 28 L N 1.201 122.095 121.223 -0.548 0.000 2.131 28 L HA 0.150 4.490 4.340 0.000 0.000 0.210 28 L C 2.274 178.860 176.870 -0.474 0.000 1.092 28 L CA 1.560 56.018 54.840 -0.636 0.000 0.759 28 L CB -0.724 40.857 42.059 -0.797 0.000 0.903 28 L HN 0.270 nan 8.230 nan 0.000 0.435 29 M N -1.342 118.106 119.600 -0.253 0.000 2.175 29 M HA -0.200 4.280 4.480 0.000 0.000 0.264 29 M C 2.123 178.379 176.300 -0.074 0.000 1.063 29 M CA 1.814 57.087 55.300 -0.046 0.000 1.119 29 M CB -0.142 32.440 32.600 -0.031 0.000 1.377 29 M HN 0.290 nan 8.290 nan 0.000 0.415 30 I N -0.408 120.043 120.570 -0.198 0.000 2.163 30 I HA -0.284 3.886 4.170 0.000 0.000 0.243 30 I C 2.291 178.334 176.117 -0.123 0.000 1.085 30 I CA 1.188 62.389 61.300 -0.167 0.000 1.347 30 I CB -0.702 37.155 38.000 -0.238 0.000 1.044 30 I HN 0.139 nan 8.210 nan 0.000 0.408 31 V N 0.638 120.434 119.914 -0.197 0.000 2.332 31 V HA -0.310 3.810 4.120 0.000 0.000 0.248 31 V C 2.272 178.312 176.094 -0.089 0.000 1.055 31 V CA 2.124 64.312 62.300 -0.186 0.000 1.038 31 V CB -0.655 30.982 31.823 -0.309 0.000 0.651 31 V HN 0.306 nan 8.190 nan 0.000 0.450 32 F N -1.470 118.436 119.950 -0.074 0.000 2.186 32 F HA -0.146 4.381 4.527 0.000 0.000 0.299 32 F C 2.219 177.992 175.800 -0.046 0.000 1.090 32 F CA 0.622 58.589 58.000 -0.055 0.000 1.307 32 F CB -0.126 38.840 39.000 -0.056 0.000 1.019 32 F HN 0.138 nan 8.300 nan 0.000 0.489 33 L N 0.354 121.675 121.223 0.163 0.000 2.056 33 L HA -0.180 4.160 4.340 0.000 0.000 0.207 33 L C 2.136 179.038 176.870 0.054 0.000 1.078 33 L CA 1.679 56.565 54.840 0.077 0.000 0.749 33 L CB -0.980 41.100 42.059 0.035 0.000 0.901 33 L HN 0.107 nan 8.230 nan 0.000 0.433 34 I N -0.891 119.700 120.570 0.034 0.000 2.163 34 I HA -0.296 3.874 4.170 0.000 0.000 0.240 34 I C 2.480 178.614 176.117 0.030 0.000 1.081 34 I CA 1.453 62.763 61.300 0.017 0.000 1.353 34 I CB -0.439 37.555 38.000 -0.011 0.000 1.054 34 I HN 0.286 nan 8.210 nan 0.000 0.407 35 S N 0.378 116.105 115.700 0.046 0.000 2.402 35 S HA -0.156 4.314 4.470 0.000 0.000 0.229 35 S C 2.048 176.686 174.600 0.064 0.000 1.021 35 S CA 1.225 59.455 58.200 0.050 0.000 0.974 35 S CB -0.721 62.523 63.200 0.073 0.000 0.800 35 S HN 0.565 nan 8.310 nan 0.000 0.484 36 S N 1.705 117.453 115.700 0.081 0.000 2.425 36 S HA 0.144 4.614 4.470 0.000 0.000 0.225 36 S C 1.744 176.400 174.600 0.092 0.000 1.024 36 S CA 0.465 58.708 58.200 0.071 0.000 0.951 36 S CB -0.695 62.529 63.200 0.041 0.000 0.796 36 S HN 0.324 nan 8.310 nan 0.000 0.498 37 L N 2.046 123.317 121.223 0.081 0.000 2.012 37 L HA -0.016 4.324 4.340 0.000 0.000 0.210 37 L C 2.502 179.435 176.870 0.105 0.000 1.073 37 L CA 1.500 56.407 54.840 0.111 0.000 0.748 37 L CB -0.665 41.437 42.059 0.072 0.000 0.891 37 L HN 0.225 nan 8.230 nan 0.000 0.431 38 V N -0.726 119.217 119.914 0.047 0.000 2.295 38 V HA -0.275 3.845 4.120 0.000 0.000 0.246 38 V C 2.423 178.526 176.094 0.015 0.000 1.049 38 V CA 1.715 64.020 62.300 0.008 0.000 1.024 38 V CB -0.634 31.178 31.823 -0.019 0.000 0.648 38 V HN 0.482 nan 8.190 nan 0.000 0.447 39 L N -0.621 120.627 121.223 0.042 0.000 2.046 39 L HA -0.188 4.152 4.340 0.000 0.000 0.208 39 L C 2.279 179.179 176.870 0.051 0.000 1.077 39 L CA 2.114 56.977 54.840 0.038 0.000 0.747 39 L CB -0.989 41.102 42.059 0.053 0.000 0.896 39 L HN 0.481 nan 8.230 nan 0.000 0.432 40 Y N 0.136 120.430 120.300 -0.010 0.000 2.114 40 Y HA -0.246 4.304 4.550 0.000 0.000 0.284 40 Y C 2.356 178.252 175.900 -0.006 0.000 1.143 40 Y CA 2.111 60.207 58.100 -0.007 0.000 1.135 40 Y CB -0.473 37.984 38.460 -0.005 0.000 0.980 40 Y HN 0.227 nan 8.280 nan 0.000 0.499 41 I N -0.212 120.243 120.570 -0.192 0.000 2.208 41 I HA -0.345 3.825 4.170 0.000 0.000 0.245 41 I C 2.450 178.441 176.117 -0.211 0.000 1.097 41 I CA 1.643 62.793 61.300 -0.249 0.000 1.363 41 I CB -0.526 37.427 38.000 -0.078 0.000 1.051 41 I HN 0.238 nan 8.210 nan 0.000 0.413 42 I N 0.836 121.327 120.570 -0.131 0.000 2.151 42 I HA -0.374 3.796 4.170 0.000 0.000 0.243 42 I C 2.803 178.842 176.117 -0.131 0.000 1.080 42 I CA 2.144 63.382 61.300 -0.103 0.000 1.339 42 I CB -0.411 37.550 38.000 -0.065 0.000 1.039 42 I HN 0.373 nan 8.210 nan 0.000 0.409 43 S N 0.795 116.398 115.700 -0.162 0.000 2.402 43 S HA -0.165 4.305 4.470 0.000 0.000 0.229 43 S C 1.959 176.434 174.600 -0.207 0.000 1.021 43 S CA 0.826 58.940 58.200 -0.143 0.000 0.974 43 S CB -0.693 62.449 63.200 -0.097 0.000 0.800 43 S HN 0.390 nan 8.310 nan 0.000 0.484 44 L N 0.903 121.905 121.223 -0.369 0.000 2.093 44 L HA 0.135 4.475 4.340 0.000 0.000 0.208 44 L C 2.331 179.101 176.870 -0.167 0.000 1.085 44 L CA 1.700 56.337 54.840 -0.339 0.000 0.755 44 L CB -0.647 41.090 42.059 -0.536 0.000 0.904 44 L HN 0.225 nan 8.230 nan 0.000 0.435 45 M N -1.177 118.340 119.600 -0.139 0.000 2.394 45 M HA -0.031 4.449 4.480 0.000 0.000 0.264 45 M C 1.858 178.123 176.300 -0.058 0.000 1.073 45 M CA 1.245 56.498 55.300 -0.079 0.000 1.111 45 M CB -0.701 31.859 32.600 -0.067 0.000 1.401 45 M HN 0.280 nan 8.290 nan 0.000 0.448 46 L N -0.190 120.993 121.223 -0.068 0.000 2.607 46 L HA 0.061 4.401 4.340 0.000 0.000 0.228 46 L C 1.066 177.913 176.870 -0.037 0.000 1.123 46 L CA 0.273 55.086 54.840 -0.045 0.000 0.890 46 L CB -0.260 41.772 42.059 -0.045 0.000 1.103 46 L HN 0.281 nan 8.230 nan 0.000 0.468 47 T N -4.731 109.797 114.554 -0.043 0.000 3.266 47 T HA 0.154 4.504 4.350 0.000 0.000 0.278 47 T C 0.324 175.014 174.700 -0.017 0.000 1.010 47 T CA -0.273 61.809 62.100 -0.029 0.000 0.909 47 T CB 0.253 69.102 68.868 -0.033 0.000 1.122 47 T HN 0.000 nan 8.240 nan 0.000 0.536 48 T N 0.481 115.027 114.554 -0.013 0.000 2.912 48 T HA 0.403 4.753 4.350 0.000 0.000 0.299 48 T C 0.370 175.070 174.700 0.001 0.000 1.052 48 T CA -0.773 61.325 62.100 -0.004 0.000 0.996 48 T CB 1.415 70.283 68.868 -0.000 0.000 1.070 48 T HN -0.118 nan 8.240 nan 0.000 0.465 49 K N 2.856 123.258 120.400 0.003 0.000 2.418 49 K HA 0.223 4.543 4.320 0.000 0.000 0.195 49 K C 0.852 177.457 176.600 0.010 0.000 1.035 49 K CA 0.129 56.420 56.287 0.005 0.000 1.003 49 K CB -0.193 32.310 32.500 0.004 0.000 0.793 49 K HN 0.577 nan 8.250 nan 0.000 0.494 50 L N 2.340 123.570 121.223 0.012 0.000 2.514 50 L HA -0.024 4.316 4.340 0.000 0.000 0.280 50 L C 0.755 177.643 176.870 0.030 0.000 1.223 50 L CA 0.407 55.258 54.840 0.018 0.000 0.864 50 L CB 0.142 42.212 42.059 0.018 0.000 1.118 50 L HN 0.164 nan 8.230 nan 0.000 0.494 51 T N -0.945 113.633 114.554 0.040 0.000 2.906 51 T HA 0.476 4.826 4.350 0.000 0.000 0.295 51 T C -0.921 173.852 174.700 0.121 0.000 1.075 51 T CA -0.793 61.346 62.100 0.064 0.000 1.005 51 T CB 1.924 70.820 68.868 0.047 0.000 1.136 51 T HN 0.755 nan 8.240 nan 0.000 0.498 52 H N 0.413 119.486 119.070 0.005 0.000 3.289 52 H HA 0.383 4.939 4.556 0.000 0.000 0.330 52 H C -0.046 175.287 175.328 0.007 0.000 1.187 52 H CA -0.500 55.551 56.048 0.006 0.000 1.601 52 H CB 1.158 30.925 29.762 0.008 0.000 1.997 52 H HN 0.910 nan 8.280 nan 0.000 0.489 53 T N 0.674 115.351 114.554 0.205 0.000 3.043 53 T HA 0.140 4.490 4.350 0.000 0.000 0.272 53 T C 0.809 175.546 174.700 0.061 0.000 0.990 53 T CA 0.221 62.361 62.100 0.066 0.000 0.897 53 T CB 0.123 69.021 68.868 0.050 0.000 1.111 53 T HN 0.420 nan 8.240 nan 0.000 0.529 54 S N 1.697 117.487 115.700 0.150 0.000 2.606 54 S HA 0.322 4.792 4.470 0.000 0.000 0.257 54 S C 0.292 174.908 174.600 0.026 0.000 1.327 54 S CA -0.470 57.791 58.200 0.101 0.000 0.984 54 S CB -0.096 63.193 63.200 0.148 0.000 0.941 54 S HN 0.287 nan 8.310 nan 0.000 0.576 55 T N 2.280 116.848 114.554 0.023 0.000 2.908 55 T HA 0.168 4.518 4.350 0.000 0.000 0.301 55 T C 0.027 174.713 174.700 -0.024 0.000 1.019 55 T CA 0.560 62.656 62.100 -0.006 0.000 1.152 55 T CB -0.377 68.494 68.868 0.006 0.000 0.966 55 T HN 0.486 nan 8.240 nan 0.000 0.540 56 M N 2.764 122.325 119.600 -0.065 0.000 2.268 56 M HA 0.266 4.746 4.480 0.000 0.000 0.344 56 M C 0.050 176.326 176.300 -0.040 0.000 1.106 56 M CA -0.812 54.441 55.300 -0.079 0.000 1.010 56 M CB 1.470 33.981 32.600 -0.149 0.000 1.649 56 M HN 0.519 nan 8.290 nan 0.000 0.443 57 D N 1.858 122.241 120.400 -0.029 0.000 2.401 57 D HA 0.252 4.892 4.640 0.000 0.000 0.254 57 D C 0.574 176.834 176.300 -0.066 0.000 1.192 57 D CA 0.207 54.185 54.000 -0.037 0.000 0.885 57 D CB 1.131 41.913 40.800 -0.029 0.000 1.147 57 D HN 0.682 nan 8.370 nan 0.000 0.478 58 A N 3.758 126.535 122.820 -0.072 0.000 2.147 58 A HA -0.017 4.303 4.320 0.000 0.000 0.211 58 A C 1.377 178.853 177.584 -0.180 0.000 1.160 58 A CA 0.172 52.137 52.037 -0.119 0.000 0.781 58 A CB -0.006 18.959 19.000 -0.058 0.000 0.842 58 A HN 0.520 nan 8.150 nan 0.000 0.475 59 Q N 0.803 120.527 119.800 -0.127 0.000 3.207 59 Q HA 0.317 4.657 4.340 0.000 0.000 0.335 59 Q C -0.133 175.786 176.000 -0.135 0.000 1.374 59 Q CA 0.561 56.289 55.803 -0.125 0.000 1.023 59 Q CB -0.347 28.346 28.738 -0.075 0.000 1.576 59 Q HN 0.707 nan 8.270 nan 0.000 0.515 60 E N -1.865 118.217 120.200 -0.197 0.000 2.476 60 E HA -0.009 4.341 4.350 0.000 0.000 0.267 60 E C 0.744 177.184 176.600 -0.268 0.000 1.111 60 E CA 0.266 56.563 56.400 -0.172 0.000 1.903 60 E CB -0.490 29.134 29.700 -0.127 0.000 3.037 60 E HN 0.052 nan 8.360 nan 0.000 1.041 61 V N 1.792 121.468 119.914 -0.396 0.000 2.626 61 V HA -0.129 3.991 4.120 0.000 0.000 0.252 61 V C 1.467 176.938 176.094 -1.038 0.000 1.067 61 V CA 2.200 64.109 62.300 -0.650 0.000 1.081 61 V CB -0.190 31.195 31.823 -0.730 0.000 0.686 61 V HN 0.295 nan 8.190 nan 0.000 0.468 62 E N -0.865 118.847 120.200 -0.813 0.000 2.285 62 E HA -0.120 4.230 4.350 0.000 0.000 0.194 62 E C 2.106 178.502 176.600 -0.340 0.000 0.997 62 E CA 1.284 57.224 56.400 -0.767 0.000 0.845 62 E CB -0.164 29.327 29.700 -0.349 0.000 0.782 62 E HN 0.582 nan 8.360 nan 0.000 0.491 63 T N 2.064 116.477 114.554 -0.235 0.000 2.652 63 T HA -0.157 4.193 4.350 0.000 0.000 0.267 63 T C 1.884 176.555 174.700 -0.048 0.000 1.039 63 T CA 0.949 62.987 62.100 -0.103 0.000 1.153 63 T CB -0.070 68.747 68.868 -0.085 0.000 0.863 63 T HN 0.066 nan 8.240 nan 0.000 0.428 64 I N 0.667 121.192 120.570 -0.076 0.000 2.226 64 I HA -0.088 4.082 4.170 0.000 0.000 0.245 64 I C 2.025 178.243 176.117 0.168 0.000 1.100 64 I CA 0.897 62.217 61.300 0.034 0.000 1.374 64 I CB -1.279 36.744 38.000 0.039 0.000 1.057 64 I HN 0.628 nan 8.210 nan 0.000 0.413 65 W N 0.505 121.811 121.300 0.009 0.000 3.438 65 W HA 0.274 4.934 4.660 0.000 0.000 0.322 65 W C 1.316 177.840 176.519 0.009 0.000 1.261 65 W CA -0.137 57.214 57.345 0.009 0.000 1.788 65 W CB -1.285 28.180 29.460 0.008 0.000 1.065 65 W HN -0.189 nan 8.180 nan 0.000 0.715 66 T N 0.094 114.794 114.554 0.243 0.000 3.125 66 T HA 0.076 4.426 4.350 0.000 0.000 0.252 66 T C 1.688 176.449 174.700 0.102 0.000 0.981 66 T CA 0.573 62.769 62.100 0.161 0.000 1.069 66 T CB 0.075 69.019 68.868 0.127 0.000 1.091 66 T HN -0.130 nan 8.240 nan 0.000 0.460 67 I N 1.989 122.607 120.570 0.080 0.000 2.252 67 I HA -0.014 4.156 4.170 0.000 0.000 0.245 67 I C 2.151 178.307 176.117 0.065 0.000 1.102 67 I CA 1.148 62.484 61.300 0.059 0.000 1.385 67 I CB -1.204 36.821 38.000 0.042 0.000 1.064 67 I HN 0.219 nan 8.210 nan 0.000 0.414 68 L N 0.820 122.092 121.223 0.082 0.000 1.994 68 L HA -0.095 4.245 4.340 0.000 0.000 0.208 68 L C -0.201 176.708 176.870 0.066 0.000 1.071 68 L CA 2.336 57.221 54.840 0.074 0.000 0.745 68 L CB -2.194 39.917 42.059 0.088 0.000 0.892 68 L HN 0.116 nan 8.230 nan 0.000 0.431 69 P HA -0.192 nan 4.420 nan 0.000 0.216 69 P C 1.451 178.781 177.300 0.050 0.000 1.150 69 P CA 1.875 65.007 63.100 0.053 0.000 0.843 69 P CB -0.049 31.684 31.700 0.055 0.000 0.787 70 A N -0.921 121.932 122.820 0.056 0.000 1.930 70 A HA -0.152 4.168 4.320 0.000 0.000 0.217 70 A C 2.176 179.789 177.584 0.048 0.000 1.175 70 A CA 1.282 53.348 52.037 0.050 0.000 0.627 70 A CB -1.489 17.540 19.000 0.047 0.000 0.815 70 A HN 0.111 nan 8.150 nan 0.000 0.443 71 I N -0.383 120.216 120.570 0.049 0.000 2.252 71 I HA -0.246 3.924 4.170 0.000 0.000 0.245 71 I C 2.257 178.406 176.117 0.053 0.000 1.102 71 I CA 1.249 62.578 61.300 0.049 0.000 1.385 71 I CB -0.368 37.659 38.000 0.046 0.000 1.064 71 I HN 0.287 nan 8.210 nan 0.000 0.414 72 I N 0.631 121.229 120.570 0.045 0.000 2.208 72 I HA -0.318 3.852 4.170 0.000 0.000 0.245 72 I C 2.478 178.623 176.117 0.048 0.000 1.097 72 I CA 1.529 62.851 61.300 0.037 0.000 1.363 72 I CB -0.291 37.720 38.000 0.017 0.000 1.051 72 I HN 0.206 nan 8.210 nan 0.000 0.413 73 L N 0.155 121.408 121.223 0.050 0.000 2.046 73 L HA -0.219 4.121 4.340 0.000 0.000 0.208 73 L C 2.527 179.447 176.870 0.083 0.000 1.077 73 L CA 1.472 56.349 54.840 0.062 0.000 0.747 73 L CB -0.456 41.634 42.059 0.053 0.000 0.896 73 L HN 0.211 nan 8.230 nan 0.000 0.432 74 I N -0.632 119.983 120.570 0.075 0.000 2.264 74 I HA -0.306 3.864 4.170 0.000 0.000 0.248 74 I C 2.211 178.393 176.117 0.108 0.000 1.111 74 I CA 0.972 62.319 61.300 0.080 0.000 1.382 74 I CB -0.163 37.874 38.000 0.061 0.000 1.060 74 I HN 0.200 nan 8.210 nan 0.000 0.418 75 L N 0.007 121.303 121.223 0.122 0.000 2.275 75 L HA -0.114 4.226 4.340 0.000 0.000 0.215 75 L C 2.151 179.216 176.870 0.325 0.000 1.119 75 L CA 1.683 56.633 54.840 0.182 0.000 0.790 75 L CB -0.604 41.551 42.059 0.161 0.000 0.919 75 L HN 0.219 nan 8.230 nan 0.000 0.443 76 I N -1.550 119.177 120.570 0.262 0.000 2.429 76 I HA -0.126 4.044 4.170 0.000 0.000 0.247 76 I C 2.479 178.805 176.117 0.349 0.000 1.099 76 I CA 0.834 62.350 61.300 0.359 0.000 1.422 76 I CB -0.375 37.748 38.000 0.206 0.000 1.112 76 I HN 0.133 nan 8.210 nan 0.000 0.430 77 A N 1.016 123.958 122.820 0.204 0.000 1.940 77 A HA -0.180 4.140 4.320 0.000 0.000 0.219 77 A C 2.152 179.789 177.584 0.089 0.000 1.176 77 A CA 1.404 53.520 52.037 0.131 0.000 0.631 77 A CB -0.636 18.420 19.000 0.093 0.000 0.814 77 A HN 0.256 nan 8.150 nan 0.000 0.446 78 L N 0.284 121.565 121.223 0.097 0.000 1.956 78 L HA -0.125 4.215 4.340 0.000 0.000 0.216 78 L C -0.132 176.748 176.870 0.016 0.000 1.073 78 L CA 2.620 57.492 54.840 0.053 0.000 0.762 78 L CB -1.888 40.203 42.059 0.053 0.000 0.889 78 L HN 0.275 nan 8.230 nan 0.000 0.433 79 P HA -0.124 nan 4.420 nan 0.000 0.218 79 P C 1.950 179.080 177.300 -0.284 0.000 1.149 79 P CA 1.514 64.585 63.100 -0.048 0.000 0.817 79 P CB 0.047 31.777 31.700 0.049 0.000 0.785 80 S N -0.147 115.321 115.700 -0.386 0.000 2.359 80 S HA -0.139 4.331 4.470 0.000 0.000 0.223 80 S C 1.985 176.373 174.600 -0.353 0.000 1.039 80 S CA 1.242 58.999 58.200 -0.738 0.000 1.042 80 S CB -0.917 62.112 63.200 -0.285 0.000 0.915 80 S HN 0.046 nan 8.310 nan 0.000 0.439 81 L N 0.828 121.974 121.223 -0.128 0.000 2.179 81 L HA 0.082 4.422 4.340 0.000 0.000 0.208 81 L C 2.804 179.723 176.870 0.080 0.000 1.096 81 L CA 0.927 55.772 54.840 0.009 0.000 0.779 81 L CB -0.525 41.604 42.059 0.117 0.000 0.922 81 L HN 0.359 nan 8.230 nan 0.000 0.443 82 R N 1.233 121.735 120.500 0.004 0.000 2.094 82 R HA -0.214 4.126 4.340 0.000 0.000 0.239 82 R C 2.258 178.548 176.300 -0.016 0.000 1.137 82 R CA 1.867 57.975 56.100 0.013 0.000 0.943 82 R CB -0.343 29.942 30.300 -0.026 0.000 0.850 82 R HN 0.258 nan 8.270 nan 0.000 0.433 83 I N 0.858 121.357 120.570 -0.118 0.000 2.226 83 I HA -0.295 3.875 4.170 0.000 0.000 0.245 83 I C 2.407 178.449 176.117 -0.125 0.000 1.100 83 I CA 0.789 62.008 61.300 -0.134 0.000 1.374 83 I CB -0.302 37.563 38.000 -0.226 0.000 1.057 83 I HN 0.274 nan 8.210 nan 0.000 0.413 84 L N 0.239 121.362 121.223 -0.167 0.000 1.989 84 L HA -0.273 4.067 4.340 0.000 0.000 0.211 84 L C 2.335 179.038 176.870 -0.279 0.000 1.071 84 L CA 2.106 56.802 54.840 -0.240 0.000 0.749 84 L CB -0.872 41.001 42.059 -0.311 0.000 0.890 84 L HN 0.172 nan 8.230 nan 0.000 0.431 85 Y N -1.111 119.148 120.300 -0.068 0.000 2.314 85 Y HA -0.204 4.346 4.550 0.000 0.000 0.293 85 Y C 2.557 178.430 175.900 -0.047 0.000 1.129 85 Y CA 1.594 59.664 58.100 -0.050 0.000 1.201 85 Y CB -0.290 38.143 38.460 -0.045 0.000 0.999 85 Y HN 0.340 nan 8.280 nan 0.000 0.541 86 M N -0.107 119.539 119.600 0.077 0.000 2.067 86 M HA -0.265 4.215 4.480 0.000 0.000 0.260 86 M C 1.887 178.181 176.300 -0.010 0.000 1.069 86 M CA 2.009 57.324 55.300 0.025 0.000 1.117 86 M CB -0.282 32.322 32.600 0.006 0.000 1.334 86 M HN 0.263 nan 8.290 nan 0.000 0.407 87 M N 0.235 119.808 119.600 -0.045 0.000 2.192 87 M HA -0.248 4.232 4.480 0.000 0.000 0.259 87 M C 1.427 177.698 176.300 -0.048 0.000 1.071 87 M CA 2.204 57.470 55.300 -0.056 0.000 1.082 87 M CB -0.873 31.678 32.600 -0.081 0.000 1.373 87 M HN 0.435 nan 8.290 nan 0.000 0.408 88 D N 0.130 120.501 120.400 -0.048 0.000 2.348 88 D HA 0.001 4.641 4.640 0.000 0.000 0.211 88 D C 0.060 176.364 176.300 0.006 0.000 0.998 88 D CA 0.233 54.212 54.000 -0.036 0.000 0.873 88 D CB 0.354 41.110 40.800 -0.074 0.000 0.925 88 D HN 0.325 nan 8.370 nan 0.000 0.524 89 E N 0.138 120.350 120.200 0.020 0.000 2.383 89 E HA 0.155 4.505 4.350 0.000 0.000 0.264 89 E C 0.144 176.748 176.600 0.007 0.000 1.050 89 E CA -0.360 56.055 56.400 0.025 0.000 0.896 89 E CB 1.257 30.971 29.700 0.023 0.000 0.982 89 E HN 0.225 nan 8.360 nan 0.000 0.424 90 I N 3.181 123.755 120.570 0.007 0.000 2.906 90 I HA -0.205 3.965 4.170 0.000 0.000 0.302 90 I C 1.226 177.340 176.117 -0.004 0.000 1.220 90 I CA 0.658 61.958 61.300 -0.000 0.000 1.441 90 I CB 0.065 38.065 38.000 0.001 0.000 1.336 90 I HN 0.546 nan 8.210 nan 0.000 0.565 91 N N 4.734 123.429 118.700 -0.009 0.000 2.332 91 N HA 0.014 4.754 4.740 0.000 0.000 0.190 91 N C -0.291 175.213 175.510 -0.010 0.000 1.117 91 N CA 0.025 53.068 53.050 -0.012 0.000 0.883 91 N CB 0.145 38.621 38.487 -0.018 0.000 1.089 91 N HN 0.582 nan 8.380 nan 0.000 0.480 92 N N 2.573 121.268 118.700 -0.008 0.000 2.620 92 N HA -0.098 4.642 4.740 0.000 0.000 0.293 92 N C -2.507 172.999 175.510 -0.007 0.000 1.178 92 N CA 0.534 53.580 53.050 -0.005 0.000 0.750 92 N CB -0.376 38.111 38.487 0.000 0.000 0.949 92 N HN 0.351 nan 8.380 nan 0.000 0.555 93 P HA 0.157 nan 4.420 nan 0.000 0.274 93 P C 0.254 177.552 177.300 -0.002 0.000 1.231 93 P CA -0.275 62.815 63.100 -0.017 0.000 0.790 93 P CB 0.824 32.506 31.700 -0.030 0.000 0.951 94 S N 0.373 116.076 115.700 0.005 0.000 2.524 94 S HA 0.149 4.619 4.470 0.000 0.000 0.216 94 S C 0.581 175.211 174.600 0.050 0.000 0.987 94 S CA 0.115 58.337 58.200 0.035 0.000 0.909 94 S CB -0.337 62.891 63.200 0.045 0.000 0.781 94 S HN 0.434 nan 8.310 nan 0.000 0.521 95 L N 0.699 121.930 121.223 0.013 0.000 2.466 95 L HA 0.587 4.927 4.340 0.000 0.000 0.258 95 L C -1.450 175.401 176.870 -0.031 0.000 0.973 95 L CA 0.055 54.906 54.840 0.019 0.000 0.826 95 L CB 2.038 44.113 42.059 0.027 0.000 1.372 95 L HN -0.179 nan 8.230 nan 0.000 0.409 96 T N 3.035 117.562 114.554 -0.046 0.000 2.861 96 T HA 0.784 5.134 4.350 0.000 0.000 0.287 96 T C -1.233 173.393 174.700 -0.124 0.000 1.003 96 T CA -0.418 61.628 62.100 -0.090 0.000 0.977 96 T CB 1.730 70.544 68.868 -0.090 0.000 0.996 96 T HN 0.409 nan 8.240 nan 0.000 0.448 97 V N 3.476 123.259 119.914 -0.218 0.000 2.656 97 V HA 0.522 4.642 4.120 0.000 0.000 0.307 97 V C -0.309 175.598 176.094 -0.311 0.000 1.051 97 V CA -1.074 61.011 62.300 -0.359 0.000 0.893 97 V CB 2.096 33.582 31.823 -0.562 0.000 0.999 97 V HN 0.720 nan 8.190 nan 0.000 0.426 98 K N 1.366 121.606 120.400 -0.266 0.000 2.123 98 K HA 0.701 5.021 4.320 0.000 0.000 0.259 98 K C -0.434 175.986 176.600 -0.301 0.000 0.960 98 K CA -0.430 55.705 56.287 -0.254 0.000 0.872 98 K CB 1.939 34.337 32.500 -0.171 0.000 1.079 98 K HN 0.719 nan 8.250 nan 0.000 0.440 99 T N 2.371 116.681 114.554 -0.407 0.000 2.824 99 T HA 0.491 4.841 4.350 0.000 0.000 0.282 99 T C -1.053 173.478 174.700 -0.282 0.000 0.993 99 T CA -0.872 60.920 62.100 -0.512 0.000 0.967 99 T CB 0.550 68.925 68.868 -0.822 0.000 0.960 99 T HN 0.310 nan 8.240 nan 0.000 0.441 100 M N 3.864 123.338 119.600 -0.211 0.000 2.227 100 M HA 0.412 4.892 4.480 0.000 0.000 0.335 100 M C 0.778 176.919 176.300 -0.266 0.000 1.053 100 M CA -0.662 54.514 55.300 -0.208 0.000 0.973 100 M CB 0.943 33.389 32.600 -0.257 0.000 1.623 100 M HN 0.787 nan 8.290 nan 0.000 0.434 101 G N 3.046 111.617 108.800 -0.383 0.000 2.503 101 G HA2 0.495 4.455 3.960 0.000 0.000 0.257 101 G HA3 0.495 4.455 3.960 0.000 0.000 0.257 101 G C -0.482 173.615 174.900 -1.338 0.000 1.214 101 G CA -0.173 44.245 45.100 -1.137 0.000 0.839 101 G HN 0.786 nan 8.290 nan 0.000 0.559 102 H N -0.130 118.082 119.070 -1.430 0.000 2.977 102 H HA 0.256 4.812 4.556 0.000 0.000 0.350 102 H C -0.687 173.988 175.328 -1.087 0.000 1.238 102 H CA -0.657 54.747 56.048 -1.074 0.000 1.124 102 H CB 1.748 30.662 29.762 -1.413 0.000 1.866 102 H HN 0.418 nan 8.280 nan 0.000 0.550 103 Q N 1.289 120.678 119.800 -0.684 0.000 2.344 103 Q HA 0.102 4.442 4.340 0.000 0.000 0.253 103 Q C -0.790 174.889 176.000 -0.534 0.000 1.050 103 Q CA 0.095 55.172 55.803 -1.210 0.000 0.912 103 Q CB 0.876 28.606 28.738 -1.679 0.000 1.258 103 Q HN 0.333 nan 8.270 nan 0.000 0.443 104 W N 5.465 126.849 121.300 0.141 0.000 2.492 104 W HA 0.252 4.912 4.660 0.000 0.000 0.287 104 W C -0.933 175.585 176.519 -0.001 0.000 1.008 104 W CA -0.664 56.685 57.345 0.008 0.000 1.557 104 W CB 0.538 30.084 29.460 0.144 0.000 1.419 104 W HN 0.577 nan 8.180 nan 0.000 0.408 105 Y N -0.501 119.622 120.300 -0.296 0.000 2.732 105 Y HA 0.572 5.122 4.550 0.000 0.000 0.342 105 Y C -1.886 173.738 175.900 -0.461 0.000 1.203 105 Y CA -2.391 55.454 58.100 -0.425 0.000 1.092 105 Y CB 0.470 38.328 38.460 -1.002 0.000 1.345 105 Y HN 0.070 nan 8.280 nan 0.000 0.458 106 W N 2.060 123.350 121.300 -0.017 0.000 2.570 106 W HA 0.744 5.404 4.660 0.000 0.000 0.337 106 W C -0.409 176.045 176.519 -0.109 0.000 1.067 106 W CA -0.604 56.669 57.345 -0.119 0.000 1.229 106 W CB 2.278 31.731 29.460 -0.012 0.000 1.355 106 W HN 0.721 nan 8.180 nan 0.000 0.555 107 S N 1.249 116.920 115.700 -0.049 0.000 2.532 107 S HA 0.728 5.198 4.470 0.000 0.000 0.301 107 S C -1.470 172.731 174.600 -0.665 0.000 1.083 107 S CA -0.763 57.353 58.200 -0.139 0.000 1.025 107 S CB 1.210 64.475 63.200 0.108 0.000 1.056 107 S HN 0.385 nan 8.310 nan 0.000 0.494 108 Y N -0.001 120.150 120.300 -0.249 0.000 2.462 108 Y HA 0.562 5.112 4.550 0.000 0.000 0.346 108 Y C 0.078 175.843 175.900 -0.224 0.000 0.976 108 Y CA -0.794 57.120 58.100 -0.310 0.000 1.044 108 Y CB 2.107 40.318 38.460 -0.415 0.000 1.230 108 Y HN 0.707 nan 8.280 nan 0.000 0.455 109 E N 2.320 122.523 120.200 0.006 0.000 2.224 109 E HA 0.342 4.692 4.350 0.000 0.000 0.265 109 E C -1.866 174.804 176.600 0.116 0.000 0.878 109 E CA -0.831 55.621 56.400 0.088 0.000 0.759 109 E CB 1.908 31.609 29.700 0.002 0.000 1.164 109 E HN 0.571 nan 8.360 nan 0.000 0.414 110 Y N 1.247 121.620 120.300 0.122 0.000 2.555 110 Y HA 0.194 4.744 4.550 0.000 0.000 0.326 110 Y C 0.618 176.566 175.900 0.081 0.000 0.984 110 Y CA -0.638 57.552 58.100 0.150 0.000 1.298 110 Y CB 1.541 40.171 38.460 0.285 0.000 1.094 110 Y HN 0.489 nan 8.280 nan 0.000 0.500 111 T N -3.278 111.353 114.554 0.129 0.000 3.296 111 T HA 0.094 4.444 4.350 0.000 0.000 0.285 111 T C 0.550 175.225 174.700 -0.042 0.000 1.014 111 T CA -0.357 61.779 62.100 0.059 0.000 0.920 111 T CB 0.053 68.945 68.868 0.040 0.000 1.143 111 T HN 0.350 nan 8.240 nan 0.000 0.522 112 D N 1.093 121.405 120.400 -0.147 0.000 2.178 112 D HA -0.007 4.633 4.640 0.000 0.000 0.202 112 D C 0.689 176.627 176.300 -0.603 0.000 0.974 112 D CA 1.494 55.233 54.000 -0.434 0.000 0.841 112 D CB 0.152 40.523 40.800 -0.715 0.000 0.953 112 D HN 0.593 nan 8.370 nan 0.000 0.478 113 Y N -0.447 119.908 120.300 0.092 0.000 2.846 113 Y HA 0.277 4.827 4.550 0.000 0.000 0.258 113 Y C 1.059 176.988 175.900 0.047 0.000 1.077 113 Y CA -0.385 57.752 58.100 0.061 0.000 1.270 113 Y CB 0.366 38.860 38.460 0.057 0.000 1.476 113 Y HN -0.308 nan 8.280 nan 0.000 0.460 114 E N 0.825 121.159 120.200 0.223 0.000 2.264 114 E HA 0.232 4.582 4.350 0.000 0.000 0.260 114 E C -1.259 175.397 176.600 0.094 0.000 0.961 114 E CA -0.557 55.918 56.400 0.125 0.000 0.834 114 E CB 1.280 31.032 29.700 0.087 0.000 1.230 114 E HN 0.039 nan 8.360 nan 0.000 0.412 115 D N 1.392 121.832 120.400 0.066 0.000 2.522 115 D HA 0.189 4.829 4.640 0.000 0.000 0.218 115 D C -0.786 175.560 176.300 0.076 0.000 1.149 115 D CA -0.269 53.772 54.000 0.069 0.000 0.981 115 D CB -0.193 40.639 40.800 0.053 0.000 1.041 115 D HN -0.005 nan 8.370 nan 0.000 0.518 116 L N 2.224 123.514 121.223 0.112 0.000 2.275 116 L HA 0.620 4.960 4.340 0.000 0.000 0.288 116 L C -0.353 176.651 176.870 0.224 0.000 1.046 116 L CA -0.301 54.615 54.840 0.126 0.000 0.805 116 L CB 0.906 42.998 42.059 0.055 0.000 1.193 116 L HN 0.224 nan 8.230 nan 0.000 0.426 117 S N 4.026 119.861 115.700 0.225 0.000 2.579 117 S HA 0.914 5.384 4.470 0.000 0.000 0.272 117 S C -0.833 173.960 174.600 0.321 0.000 1.141 117 S CA -0.656 57.677 58.200 0.220 0.000 0.843 117 S CB 1.485 64.758 63.200 0.122 0.000 1.122 117 S HN 0.815 nan 8.310 nan 0.000 0.468 118 F N -1.171 118.947 119.950 0.280 0.000 2.779 118 F HA 0.810 5.337 4.527 0.000 0.000 0.316 118 F C -1.576 174.421 175.800 0.327 0.000 1.164 118 F CA -1.034 57.119 58.000 0.256 0.000 0.924 118 F CB 0.312 39.465 39.000 0.254 0.000 1.348 118 F HN 0.427 nan 8.300 nan 0.000 0.467 119 D N 0.359 121.044 120.400 0.476 0.000 2.272 119 D HA 0.496 5.136 4.640 0.000 0.000 0.247 119 D C -1.211 175.441 176.300 0.588 0.000 0.990 119 D CA -0.383 53.853 54.000 0.394 0.000 0.931 119 D CB 1.975 42.895 40.800 0.200 0.000 1.195 119 D HN 0.594 nan 8.370 nan 0.000 0.477 120 S N 1.237 117.250 115.700 0.521 0.000 2.789 120 S HA 0.414 4.884 4.470 0.000 0.000 0.286 120 S C -1.617 173.227 174.600 0.406 0.000 1.153 120 S CA -0.574 57.982 58.200 0.594 0.000 1.084 120 S CB -0.227 63.480 63.200 0.844 0.000 1.036 120 S HN 0.260 nan 8.310 nan 0.000 0.484 121 Y N 2.626 123.132 120.300 0.344 0.000 2.487 121 Y HA 0.470 5.020 4.550 0.000 0.000 0.337 121 Y C 0.661 176.721 175.900 0.267 0.000 1.076 121 Y CA -0.984 57.289 58.100 0.289 0.000 1.115 121 Y CB 1.490 40.046 38.460 0.160 0.000 1.235 121 Y HN 0.587 nan 8.280 nan 0.000 0.468 122 M N 3.430 123.281 119.600 0.419 0.000 2.250 122 M HA 0.079 4.559 4.480 0.000 0.000 0.337 122 M C -0.884 175.566 176.300 0.250 0.000 1.161 122 M CA 0.069 55.562 55.300 0.322 0.000 1.088 122 M CB 0.199 32.982 32.600 0.305 0.000 1.639 122 M HN 0.404 nan 8.290 nan 0.000 0.447 123 I N 7.228 127.914 120.570 0.193 0.000 2.452 123 I HA 0.236 4.406 4.170 0.000 0.000 0.287 123 I C -1.998 174.171 176.117 0.086 0.000 1.079 123 I CA -2.323 59.054 61.300 0.128 0.000 1.387 123 I CB 0.027 38.092 38.000 0.109 0.000 1.404 123 I HN 0.487 nan 8.210 nan 0.000 0.522 124 P HA 0.112 nan 4.420 nan 0.000 0.269 124 P C 0.987 178.287 177.300 -0.000 0.000 1.209 124 P CA 0.003 63.105 63.100 0.002 0.000 0.776 124 P CB 0.502 32.192 31.700 -0.017 0.000 0.876 125 T N 0.388 114.927 114.554 -0.023 0.000 2.759 125 T HA -0.161 4.189 4.350 0.000 0.000 0.269 125 T C 1.689 176.382 174.700 -0.011 0.000 1.042 125 T CA 2.163 64.255 62.100 -0.014 0.000 1.140 125 T CB -0.671 68.178 68.868 -0.031 0.000 0.864 125 T HN 0.609 nan 8.240 nan 0.000 0.455 126 S N 1.081 116.769 115.700 -0.020 0.000 2.515 126 S HA 0.016 4.486 4.470 0.000 0.000 0.231 126 S C 1.467 176.063 174.600 -0.006 0.000 0.987 126 S CA 0.600 58.791 58.200 -0.015 0.000 0.936 126 S CB -0.210 62.977 63.200 -0.021 0.000 0.766 126 S HN 0.591 nan 8.310 nan 0.000 0.528 127 E N 0.271 120.471 120.200 -0.000 0.000 2.526 127 E HA 0.331 4.681 4.350 0.000 0.000 0.208 127 E C -0.313 176.297 176.600 0.017 0.000 0.997 127 E CA -0.350 56.054 56.400 0.007 0.000 0.961 127 E CB 0.285 29.991 29.700 0.009 0.000 1.030 127 E HN 0.490 nan 8.360 nan 0.000 0.483 128 L N 2.090 123.324 121.223 0.018 0.000 2.506 128 L HA 0.015 4.355 4.340 0.000 0.000 0.281 128 L C 0.541 177.423 176.870 0.020 0.000 1.228 128 L CA 0.602 55.457 54.840 0.025 0.000 0.850 128 L CB 0.272 42.344 42.059 0.022 0.000 1.110 128 L HN -0.098 nan 8.230 nan 0.000 0.496 129 K N 3.078 123.493 120.400 0.025 0.000 2.118 129 K HA 0.336 4.656 4.320 0.000 0.000 0.264 129 K C -2.283 174.326 176.600 0.015 0.000 1.000 129 K CA -1.741 54.557 56.287 0.019 0.000 0.929 129 K CB 0.538 33.051 32.500 0.022 0.000 1.021 129 K HN 0.266 nan 8.250 nan 0.000 0.463 130 P HA -0.075 nan 4.420 nan 0.000 0.264 130 P C 0.521 177.824 177.300 0.005 0.000 1.183 130 P CA 0.918 64.021 63.100 0.006 0.000 0.763 130 P CB 0.459 32.161 31.700 0.004 0.000 0.807 131 G N 1.520 110.321 108.800 0.002 0.000 2.205 131 G HA2 -0.247 3.713 3.960 0.000 0.000 0.261 131 G HA3 -0.247 3.713 3.960 0.000 0.000 0.261 131 G C 0.181 175.080 174.900 -0.002 0.000 0.980 131 G CA -0.174 44.925 45.100 -0.002 0.000 0.632 131 G HN 0.554 nan 8.290 nan 0.000 0.533 132 E N -0.340 119.864 120.200 0.007 0.000 2.345 132 E HA 0.569 4.919 4.350 0.000 0.000 0.259 132 E C 0.255 176.850 176.600 -0.008 0.000 1.117 132 E CA -0.572 55.835 56.400 0.012 0.000 0.913 132 E CB 0.832 30.553 29.700 0.036 0.000 1.057 132 E HN 0.284 nan 8.360 nan 0.000 0.432 133 L N 2.152 123.358 121.223 -0.029 0.000 2.264 133 L HA 0.324 4.664 4.340 0.000 0.000 0.289 133 L C 0.578 177.432 176.870 -0.027 0.000 1.044 133 L CA -0.415 54.381 54.840 -0.073 0.000 0.807 133 L CB 0.746 42.676 42.059 -0.214 0.000 1.192 133 L HN 0.322 nan 8.230 nan 0.000 0.425 134 R N 3.821 124.315 120.500 -0.012 0.000 2.538 134 R HA 0.079 4.419 4.340 0.000 0.000 0.282 134 R C 0.701 177.025 176.300 0.041 0.000 1.009 134 R CA 0.270 56.382 56.100 0.019 0.000 1.063 134 R CB 0.190 30.499 30.300 0.016 0.000 0.945 134 R HN 0.738 nan 8.270 nan 0.000 0.414 135 L N 2.587 123.864 121.223 0.090 0.000 5.051 135 L HA -0.347 3.993 4.340 0.000 0.000 0.432 135 L C 0.568 177.532 176.870 0.156 0.000 1.055 135 L CA 0.614 55.549 54.840 0.158 0.000 1.095 135 L CB -1.418 40.754 42.059 0.189 0.000 1.957 135 L HN 0.730 nan 8.230 nan 0.000 0.727 136 L N -1.509 119.785 121.223 0.119 0.000 2.653 136 L HA 0.255 4.595 4.340 0.000 0.000 0.230 136 L C 1.259 178.322 176.870 0.322 0.000 1.055 136 L CA -0.042 54.895 54.840 0.162 0.000 0.880 136 L CB 0.237 42.239 42.059 -0.095 0.000 1.195 136 L HN 0.108 nan 8.230 nan 0.000 0.492 137 E N 1.631 121.985 120.200 0.256 0.000 2.373 137 E HA 0.318 4.668 4.350 0.000 0.000 0.263 137 E C -0.367 176.385 176.600 0.254 0.000 1.073 137 E CA -0.017 56.562 56.400 0.298 0.000 0.894 137 E CB 2.143 31.961 29.700 0.197 0.000 1.008 137 E HN -0.041 nan 8.360 nan 0.000 0.420 138 V N -1.383 118.672 119.914 0.234 0.000 3.046 138 V HA 0.262 4.382 4.120 0.000 0.000 0.316 138 V C 0.808 177.028 176.094 0.211 0.000 1.104 138 V CA -0.770 61.682 62.300 0.253 0.000 1.006 138 V CB 1.694 33.694 31.823 0.295 0.000 1.058 138 V HN 0.567 nan 8.190 nan 0.000 0.440 139 D N 1.144 121.687 120.400 0.239 0.000 2.097 139 D HA -0.104 4.536 4.640 0.000 0.000 0.197 139 D C 0.307 176.710 176.300 0.172 0.000 0.984 139 D CA 1.346 55.459 54.000 0.188 0.000 0.826 139 D CB -0.490 40.422 40.800 0.187 0.000 0.973 139 D HN 0.568 nan 8.370 nan 0.000 0.460 140 N N 0.688 119.531 118.700 0.239 0.000 2.569 140 N HA 0.261 5.001 4.740 0.000 0.000 0.254 140 N C -0.565 175.102 175.510 0.261 0.000 1.004 140 N CA -0.440 52.725 53.050 0.193 0.000 0.904 140 N CB 1.764 40.385 38.487 0.224 0.000 1.165 140 N HN 0.118 nan 8.380 nan 0.000 0.513 141 R N 0.021 120.590 120.500 0.115 0.000 2.637 141 R HA 0.400 4.740 4.340 0.000 0.000 0.269 141 R C 0.034 176.371 176.300 0.061 0.000 1.089 141 R CA -0.590 55.541 56.100 0.052 0.000 1.177 141 R CB 0.859 31.109 30.300 -0.084 0.000 1.091 141 R HN 0.122 nan 8.270 nan 0.000 0.540 142 V N 2.949 122.829 119.914 -0.056 0.000 2.322 142 V HA 0.104 4.224 4.120 0.000 0.000 0.258 142 V C 0.166 176.202 176.094 -0.096 0.000 1.074 142 V CA -0.393 61.876 62.300 -0.053 0.000 0.909 142 V CB 0.788 32.418 31.823 -0.322 0.000 1.090 142 V HN 0.407 nan 8.190 nan 0.000 0.486 143 V N 7.038 126.749 119.914 -0.340 0.000 2.649 143 V HA 0.498 4.618 4.120 0.000 0.000 0.292 143 V C 0.086 176.121 176.094 -0.098 0.000 1.055 143 V CA -0.180 61.794 62.300 -0.544 0.000 1.023 143 V CB 1.477 32.299 31.823 -1.669 0.000 0.992 143 V HN 0.645 nan 8.190 nan 0.000 0.480 144 L N 5.384 126.555 121.223 -0.087 0.000 2.465 144 L HA 0.499 4.839 4.340 0.000 0.000 0.257 144 L C -2.704 173.993 176.870 -0.289 0.000 0.988 144 L CA -1.762 52.938 54.840 -0.233 0.000 0.827 144 L CB 3.313 45.295 42.059 -0.128 0.000 1.397 144 L HN 0.405 nan 8.230 nan 0.000 0.410 145 P HA 0.118 nan 4.420 nan 0.000 0.276 145 P C -0.827 176.400 177.300 -0.122 0.000 1.235 145 P CA -0.411 62.553 63.100 -0.226 0.000 0.772 145 P CB 0.897 32.445 31.700 -0.254 0.000 0.871 146 M N 0.681 120.256 119.600 -0.041 0.000 2.226 146 M HA 0.221 4.701 4.480 0.000 0.000 0.324 146 M C 0.186 176.472 176.300 -0.023 0.000 1.112 146 M CA 0.329 55.613 55.300 -0.028 0.000 1.176 146 M CB -0.028 32.573 32.600 0.003 0.000 1.430 146 M HN 0.391 nan 8.290 nan 0.000 0.462 147 E N 0.155 120.337 120.200 -0.030 0.000 2.476 147 E HA -0.183 4.167 4.350 0.000 0.000 0.251 147 E C -1.219 175.367 176.600 -0.023 0.000 1.130 147 E CA 0.716 57.103 56.400 -0.023 0.000 0.736 147 E CB -1.411 28.287 29.700 -0.004 0.000 1.298 147 E HN 0.716 nan 8.360 nan 0.000 0.400 148 M N -0.222 119.355 119.600 -0.039 0.000 2.446 148 M HA 0.243 4.723 4.480 0.000 0.000 0.294 148 M C -0.243 176.028 176.300 -0.048 0.000 1.158 148 M CA -0.584 54.694 55.300 -0.037 0.000 0.899 148 M CB 2.367 34.939 32.600 -0.046 0.000 1.687 148 M HN -0.189 nan 8.290 nan 0.000 0.455 149 T N 3.848 118.380 114.554 -0.036 0.000 2.749 149 T HA 0.568 4.918 4.350 0.000 0.000 0.295 149 T C -0.289 174.384 174.700 -0.046 0.000 0.936 149 T CA -0.024 62.053 62.100 -0.039 0.000 1.060 149 T CB -0.050 68.802 68.868 -0.027 0.000 0.904 149 T HN 0.361 nan 8.240 nan 0.000 0.500 150 I N 2.960 123.495 120.570 -0.058 0.000 2.474 150 I HA 0.459 4.629 4.170 0.000 0.000 0.294 150 I C 0.401 176.474 176.117 -0.073 0.000 1.005 150 I CA -0.997 60.260 61.300 -0.072 0.000 1.113 150 I CB 1.898 39.843 38.000 -0.092 0.000 1.289 150 I HN 0.342 nan 8.210 nan 0.000 0.436 151 R N 6.807 127.258 120.500 -0.081 0.000 2.221 151 R HA 0.477 4.817 4.340 0.000 0.000 0.327 151 R C -1.146 175.069 176.300 -0.141 0.000 1.033 151 R CA -0.584 55.460 56.100 -0.092 0.000 0.887 151 R CB 0.756 31.009 30.300 -0.079 0.000 1.057 151 R HN 0.508 nan 8.270 nan 0.000 0.455 152 M N 6.049 125.547 119.600 -0.171 0.000 2.238 152 M HA 0.354 4.834 4.480 0.000 0.000 0.350 152 M C -0.675 175.471 176.300 -0.257 0.000 1.138 152 M CA -0.653 54.476 55.300 -0.285 0.000 1.040 152 M CB 1.426 33.785 32.600 -0.402 0.000 1.639 152 M HN 0.536 nan 8.290 nan 0.000 0.451 153 L N 3.244 124.301 121.223 -0.276 0.000 2.341 153 L HA 0.737 5.077 4.340 0.000 0.000 0.278 153 L C -0.724 175.988 176.870 -0.264 0.000 1.005 153 L CA -0.919 53.794 54.840 -0.212 0.000 0.818 153 L CB 2.113 44.075 42.059 -0.162 0.000 1.259 153 L HN 0.340 nan 8.230 nan 0.000 0.418 154 V N 1.895 121.687 119.914 -0.203 0.000 2.588 154 V HA 0.689 4.809 4.120 0.000 0.000 0.304 154 V C -0.237 175.803 176.094 -0.091 0.000 1.042 154 V CA -0.232 61.953 62.300 -0.192 0.000 0.877 154 V CB 1.862 33.602 31.823 -0.137 0.000 0.996 154 V HN 0.873 nan 8.190 nan 0.000 0.425 155 S N 2.448 118.104 115.700 -0.073 0.000 2.843 155 S HA 0.842 5.312 4.470 0.000 0.000 0.301 155 S C -1.070 173.490 174.600 -0.066 0.000 1.206 155 S CA 0.020 58.184 58.200 -0.059 0.000 0.875 155 S CB 2.055 65.201 63.200 -0.090 0.000 1.248 155 S HN 1.038 nan 8.310 nan 0.000 0.555 156 S N -0.396 115.235 115.700 -0.115 0.000 2.556 156 S HA 0.533 5.003 4.470 0.000 0.000 0.271 156 S C -1.028 173.420 174.600 -0.254 0.000 1.135 156 S CA -0.397 57.690 58.200 -0.188 0.000 0.858 156 S CB 1.778 64.944 63.200 -0.057 0.000 1.114 156 S HN 0.679 nan 8.310 nan 0.000 0.468 157 E N 1.119 121.072 120.200 -0.412 0.000 2.501 157 E HA 0.178 4.528 4.350 0.000 0.000 0.200 157 E C -0.520 175.956 176.600 -0.207 0.000 1.016 157 E CA 0.167 56.397 56.400 -0.283 0.000 0.921 157 E CB 0.388 29.913 29.700 -0.291 0.000 1.034 157 E HN 0.749 nan 8.360 nan 0.000 0.468 158 D N -1.682 118.599 120.400 -0.198 0.000 2.640 158 D HA 0.014 4.654 4.640 0.000 0.000 0.120 158 D C 0.546 176.757 176.300 -0.149 0.000 1.354 158 D CA -0.185 53.723 54.000 -0.153 0.000 1.528 158 D CB 0.027 40.725 40.800 -0.171 0.000 1.963 158 D HN -0.064 nan 8.370 nan 0.000 0.191 159 V N -0.589 119.209 119.914 -0.193 0.000 3.513 159 V HA 0.565 4.685 4.120 0.000 0.000 0.297 159 V C 0.472 176.366 176.094 -0.333 0.000 1.058 159 V CA -1.212 60.939 62.300 -0.248 0.000 1.003 159 V CB 0.211 31.865 31.823 -0.282 0.000 1.236 159 V HN 0.355 nan 8.190 nan 0.000 0.436 160 L N 1.432 122.465 121.223 -0.316 0.000 2.452 160 L HA 0.452 4.792 4.340 0.000 0.000 0.267 160 L C 0.415 176.969 176.870 -0.527 0.000 1.188 160 L CA 0.072 54.743 54.840 -0.281 0.000 0.821 160 L CB -0.032 41.929 42.059 -0.164 0.000 1.102 160 L HN 0.756 nan 8.230 nan 0.000 0.470 161 H N 0.092 119.151 119.070 -0.017 0.000 3.038 161 H HA 0.523 5.079 4.556 0.000 0.000 0.289 161 H C -1.142 174.330 175.328 0.240 0.000 1.510 161 H CA -0.714 55.369 56.048 0.059 0.000 1.227 161 H CB 2.146 31.801 29.762 -0.178 0.000 1.880 161 H HN 0.470 nan 8.280 nan 0.000 0.594 162 S N -0.103 115.938 115.700 0.569 0.000 2.566 162 S HA 0.237 4.707 4.470 0.000 0.000 0.273 162 S C -2.079 172.854 174.600 0.554 0.000 1.157 162 S CA -0.673 57.814 58.200 0.477 0.000 0.938 162 S CB 0.879 64.245 63.200 0.276 0.000 1.087 162 S HN 0.496 nan 8.310 nan 0.000 0.474 163 W N 5.166 126.554 121.300 0.147 0.000 2.316 163 W HA 0.706 5.366 4.660 0.000 0.000 0.308 163 W C -0.387 176.066 176.519 -0.111 0.000 1.106 163 W CA -0.039 57.170 57.345 -0.226 0.000 1.262 163 W CB 0.968 30.146 29.460 -0.470 0.000 1.233 163 W HN 0.865 nan 8.180 nan 0.000 0.447 164 A N 4.714 127.287 122.820 -0.411 0.000 2.393 164 A HA 0.786 5.106 4.320 0.000 0.000 0.306 164 A C -1.871 175.418 177.584 -0.491 0.000 1.050 164 A CA -0.732 51.123 52.037 -0.304 0.000 0.724 164 A CB 1.697 20.637 19.000 -0.100 0.000 1.248 164 A HN 0.403 nan 8.150 nan 0.000 0.424 165 V N 4.165 123.859 119.914 -0.367 0.000 2.385 165 V HA 0.267 4.387 4.120 0.000 0.000 0.277 165 V C -2.053 173.967 176.094 -0.123 0.000 1.012 165 V CA -0.961 61.170 62.300 -0.282 0.000 0.832 165 V CB 1.422 33.044 31.823 -0.336 0.000 1.028 165 V HN 0.754 nan 8.190 nan 0.000 0.436 166 P HA -0.144 nan 4.420 nan 0.000 0.216 166 P C 1.729 179.025 177.300 -0.008 0.000 1.150 166 P CA 1.715 64.810 63.100 -0.007 0.000 0.837 166 P CB 0.239 31.959 31.700 0.034 0.000 0.786 167 S N -1.593 114.113 115.700 0.011 0.000 2.515 167 S HA 0.014 4.484 4.470 0.000 0.000 0.231 167 S C 1.587 176.131 174.600 -0.093 0.000 0.987 167 S CA 0.647 58.849 58.200 0.003 0.000 0.936 167 S CB -1.097 62.162 63.200 0.098 0.000 0.766 167 S HN 0.107 nan 8.310 nan 0.000 0.528 168 L N 0.779 121.933 121.223 -0.115 0.000 2.640 168 L HA 0.352 4.692 4.340 0.000 0.000 0.230 168 L C 1.488 178.295 176.870 -0.105 0.000 1.123 168 L CA 0.298 55.054 54.840 -0.141 0.000 0.900 168 L CB -0.246 41.726 42.059 -0.145 0.000 1.146 168 L HN 0.563 nan 8.230 nan 0.000 0.484 169 G N 1.276 110.017 108.800 -0.098 0.000 2.182 169 G HA2 -0.248 3.712 3.960 0.000 0.000 0.248 169 G HA3 -0.248 3.712 3.960 0.000 0.000 0.248 169 G C -0.150 174.714 174.900 -0.060 0.000 1.042 169 G CA -0.134 44.908 45.100 -0.097 0.000 0.775 169 G HN 0.223 nan 8.290 nan 0.000 0.501 170 L N -0.557 120.635 121.223 -0.050 0.000 2.329 170 L HA 0.827 5.167 4.340 0.000 0.000 0.279 170 L C 0.191 177.059 176.870 -0.003 0.000 1.014 170 L CA -0.915 53.919 54.840 -0.011 0.000 0.814 170 L CB 2.307 44.377 42.059 0.020 0.000 1.257 170 L HN 0.181 nan 8.230 nan 0.000 0.424 171 K N 1.763 122.189 120.400 0.044 0.000 2.589 171 K HA 0.510 4.830 4.320 0.000 0.000 0.253 171 K C -1.700 174.962 176.600 0.104 0.000 0.974 171 K CA -0.294 56.034 56.287 0.069 0.000 0.835 171 K CB 2.141 34.669 32.500 0.046 0.000 1.272 171 K HN 0.581 nan 8.250 nan 0.000 0.444 172 T N 2.872 117.523 114.554 0.163 0.000 2.991 172 T HA 0.217 4.567 4.350 0.000 0.000 0.303 172 T C -1.376 173.421 174.700 0.161 0.000 1.015 172 T CA -0.743 61.433 62.100 0.127 0.000 1.007 172 T CB 1.300 70.234 68.868 0.110 0.000 1.034 172 T HN 0.497 nan 8.240 nan 0.000 0.446 173 D N 2.258 122.729 120.400 0.118 0.000 2.382 173 D HA 0.459 5.099 4.640 0.000 0.000 0.240 173 D C -0.022 176.360 176.300 0.137 0.000 1.146 173 D CA -0.020 54.061 54.000 0.135 0.000 0.897 173 D CB 0.705 41.552 40.800 0.078 0.000 1.197 173 D HN 0.648 nan 8.370 nan 0.000 0.432 174 A N 2.158 125.088 122.820 0.183 0.000 2.293 174 A HA 0.566 4.886 4.320 0.000 0.000 0.312 174 A C -0.440 177.186 177.584 0.069 0.000 1.309 174 A CA -0.577 51.560 52.037 0.166 0.000 0.839 174 A CB 0.032 19.243 19.000 0.353 0.000 1.155 174 A HN 0.465 nan 8.150 nan 0.000 0.501 175 I N 4.817 125.394 120.570 0.012 0.000 2.436 175 I HA 0.365 4.535 4.170 0.000 0.000 0.289 175 I C -2.151 173.939 176.117 -0.046 0.000 1.010 175 I CA -2.302 58.983 61.300 -0.024 0.000 1.098 175 I CB 2.696 40.684 38.000 -0.021 0.000 1.266 175 I HN 0.449 nan 8.210 nan 0.000 0.434 176 P HA 0.066 nan 4.420 nan 0.000 0.268 176 P C 0.710 177.974 177.300 -0.058 0.000 1.205 176 P CA 0.530 63.585 63.100 -0.074 0.000 0.771 176 P CB 0.965 32.614 31.700 -0.085 0.000 0.858 177 G N 1.640 110.405 108.800 -0.057 0.000 2.159 177 G HA2 -0.245 3.715 3.960 0.000 0.000 0.256 177 G HA3 -0.245 3.715 3.960 0.000 0.000 0.256 177 G C 0.193 175.068 174.900 -0.042 0.000 0.977 177 G CA 0.149 45.221 45.100 -0.046 0.000 0.652 177 G HN 0.830 nan 8.290 nan 0.000 0.531 178 R N -0.842 119.631 120.500 -0.044 0.000 2.725 178 R HA 0.693 5.033 4.340 0.000 0.000 0.277 178 R C -1.706 174.567 176.300 -0.046 0.000 0.987 178 R CA -1.062 55.014 56.100 -0.039 0.000 0.901 178 R CB 1.164 31.445 30.300 -0.032 0.000 1.207 178 R HN 0.295 nan 8.270 nan 0.000 0.463 179 L N 3.986 125.181 121.223 -0.047 0.000 2.353 179 L HA 0.469 4.809 4.340 0.000 0.000 0.270 179 L C -1.340 175.497 176.870 -0.056 0.000 1.003 179 L CA -0.443 54.362 54.840 -0.059 0.000 0.862 179 L CB 1.070 43.092 42.059 -0.061 0.000 1.221 179 L HN 0.564 nan 8.230 nan 0.000 0.430 180 N N 2.973 121.640 118.700 -0.056 0.000 2.508 180 N HA 0.372 5.112 4.740 0.000 0.000 0.285 180 N C -0.972 174.497 175.510 -0.068 0.000 1.144 180 N CA -0.304 52.717 53.050 -0.048 0.000 0.978 180 N CB 1.680 40.152 38.487 -0.025 0.000 1.180 180 N HN 0.625 nan 8.380 nan 0.000 0.484 181 Q N 0.281 120.046 119.800 -0.059 0.000 2.345 181 Q HA 0.582 4.922 4.340 0.000 0.000 0.268 181 Q C -1.173 174.793 176.000 -0.056 0.000 1.054 181 Q CA -0.509 55.251 55.803 -0.071 0.000 0.835 181 Q CB 1.622 30.322 28.738 -0.063 0.000 1.339 181 Q HN 0.576 nan 8.270 nan 0.000 0.447 182 T N 0.696 115.211 114.554 -0.066 0.000 2.816 182 T HA 0.637 4.987 4.350 0.000 0.000 0.299 182 T C -1.377 173.295 174.700 -0.047 0.000 1.230 182 T CA -0.093 61.985 62.100 -0.038 0.000 1.007 182 T CB 1.799 70.668 68.868 0.003 0.000 1.289 182 T HN 0.799 nan 8.240 nan 0.000 0.508 183 T N 0.665 115.200 114.554 -0.031 0.000 2.907 183 T HA 0.791 5.141 4.350 0.000 0.000 0.292 183 T C -1.134 173.552 174.700 -0.022 0.000 1.043 183 T CA -0.832 61.246 62.100 -0.037 0.000 1.003 183 T CB 1.495 70.340 68.868 -0.038 0.000 1.084 183 T HN 0.707 nan 8.240 nan 0.000 0.483 184 L N 2.501 123.707 121.223 -0.028 0.000 2.455 184 L HA 0.795 5.135 4.340 0.000 0.000 0.264 184 L C -1.623 175.217 176.870 -0.050 0.000 0.968 184 L CA -0.941 53.887 54.840 -0.021 0.000 0.827 184 L CB 2.095 44.163 42.059 0.015 0.000 1.317 184 L HN 0.807 nan 8.230 nan 0.000 0.407 185 M N 4.384 123.943 119.600 -0.067 0.000 2.182 185 M HA 0.279 4.759 4.480 0.000 0.000 0.266 185 M C -1.549 174.688 176.300 -0.105 0.000 0.989 185 M CA -0.031 55.224 55.300 -0.074 0.000 1.003 185 M CB 1.775 34.339 32.600 -0.059 0.000 1.812 185 M HN 0.629 nan 8.290 nan 0.000 0.472 186 S N 1.782 117.409 115.700 -0.121 0.000 2.480 186 S HA 0.435 4.905 4.470 0.000 0.000 0.286 186 S C 0.846 175.378 174.600 -0.113 0.000 1.180 186 S CA -0.268 57.828 58.200 -0.173 0.000 1.075 186 S CB 0.919 63.984 63.200 -0.224 0.000 0.996 186 S HN 0.721 nan 8.310 nan 0.000 0.487 187 S N 4.242 119.875 115.700 -0.111 0.000 2.561 187 S HA 0.174 4.644 4.470 0.000 0.000 0.225 187 S C 0.530 175.113 174.600 -0.028 0.000 0.977 187 S CA 0.490 58.656 58.200 -0.057 0.000 0.926 187 S CB -0.057 63.115 63.200 -0.045 0.000 0.769 187 S HN 0.634 nan 8.310 nan 0.000 0.533 188 R N 0.688 121.171 120.500 -0.028 0.000 2.668 188 R HA 0.364 4.704 4.340 0.000 0.000 0.272 188 R C -3.086 173.282 176.300 0.112 0.000 1.019 188 R CA -1.979 54.150 56.100 0.048 0.000 0.894 188 R CB 1.567 31.926 30.300 0.098 0.000 1.228 188 R HN 0.025 nan 8.270 nan 0.000 0.460 189 P HA 0.338 nan 4.420 nan 0.000 0.275 189 P C -0.006 177.398 177.300 0.174 0.000 1.266 189 P CA 0.136 63.295 63.100 0.098 0.000 0.793 189 P CB 0.966 32.675 31.700 0.015 0.000 1.074 190 G N -1.189 107.644 108.800 0.054 0.000 2.325 190 G HA2 0.165 4.125 3.960 0.000 0.000 0.285 190 G HA3 0.165 4.125 3.960 0.000 0.000 0.285 190 G C -2.025 172.621 174.900 -0.422 0.000 1.303 190 G CA -0.832 44.151 45.100 -0.195 0.000 0.970 190 G HN 0.493 nan 8.290 nan 0.000 0.490 191 L N 0.303 121.089 121.223 -0.728 0.000 2.325 191 L HA 0.635 4.975 4.340 0.000 0.000 0.281 191 L C -1.160 175.160 176.870 -0.917 0.000 1.004 191 L CA -0.724 53.754 54.840 -0.603 0.000 0.823 191 L CB 1.698 43.561 42.059 -0.326 0.000 1.236 191 L HN 0.566 nan 8.230 nan 0.000 0.415 192 Y N 1.959 122.119 120.300 -0.233 0.000 2.350 192 Y HA 0.490 5.040 4.550 0.000 0.000 0.338 192 Y C -0.600 175.159 175.900 -0.236 0.000 0.961 192 Y CA -0.625 57.408 58.100 -0.112 0.000 1.100 192 Y CB 1.784 40.186 38.460 -0.096 0.000 1.179 192 Y HN 0.326 nan 8.280 nan 0.000 0.454 193 Y N 0.986 121.301 120.300 0.024 0.000 2.457 193 Y HA 0.813 5.363 4.550 0.000 0.000 0.333 193 Y C 0.645 176.495 175.900 -0.083 0.000 1.119 193 Y CA -0.723 57.355 58.100 -0.037 0.000 1.143 193 Y CB 2.318 40.764 38.460 -0.024 0.000 1.230 193 Y HN 0.712 nan 8.280 nan 0.000 0.469 194 G N 0.769 109.578 108.800 0.016 0.000 2.645 194 G HA2 0.655 4.615 3.960 0.000 0.000 0.292 194 G HA3 0.655 4.615 3.960 0.000 0.000 0.292 194 G C -2.007 172.875 174.900 -0.030 0.000 1.415 194 G CA -0.972 44.078 45.100 -0.084 0.000 0.785 194 G HN 0.468 nan 8.290 nan 0.000 0.483 195 Q N -1.261 118.524 119.800 -0.025 0.000 2.456 195 Q HA 0.456 4.796 4.340 0.000 0.000 0.284 195 Q C -0.868 175.212 176.000 0.134 0.000 1.061 195 Q CA -0.805 55.039 55.803 0.068 0.000 0.799 195 Q CB 2.826 31.577 28.738 0.023 0.000 1.445 195 Q HN 0.719 nan 8.270 nan 0.000 0.411 196 C N 0.875 120.349 119.300 0.290 0.000 2.634 196 C HA 0.193 4.653 4.460 0.000 0.000 0.418 196 C C 0.680 175.846 174.990 0.293 0.000 1.373 196 C CA 0.330 59.626 59.018 0.462 0.000 1.756 196 C CB -0.595 27.447 27.740 0.502 0.000 2.589 196 C HN 0.782 nan 8.230 nan 0.000 0.602 197 S N 3.084 118.997 115.700 0.355 0.000 2.624 197 S HA 0.267 4.737 4.470 0.000 0.000 0.246 197 S C -0.556 174.218 174.600 0.290 0.000 1.072 197 S CA -0.081 58.289 58.200 0.283 0.000 1.045 197 S CB -0.221 63.077 63.200 0.163 0.000 0.851 197 S HN 0.862 nan 8.310 nan 0.000 0.480 198 E N 1.538 121.938 120.200 0.334 0.000 2.307 198 E HA 0.329 4.679 4.350 0.000 0.000 0.280 198 E C -0.757 175.692 176.600 -0.252 0.000 0.900 198 E CA -0.490 55.946 56.400 0.061 0.000 0.790 198 E CB 0.860 30.577 29.700 0.028 0.000 1.261 198 E HN 0.282 nan 8.360 nan 0.000 0.405 199 I N 4.674 124.893 120.570 -0.585 0.000 2.826 199 I HA -0.023 4.147 4.170 0.000 0.000 0.295 199 I C 0.255 176.085 176.117 -0.478 0.000 1.213 199 I CA 0.582 61.283 61.300 -0.999 0.000 1.436 199 I CB 0.155 37.846 38.000 -0.514 0.000 1.348 199 I HN 0.856 nan 8.210 nan 0.000 0.570 200 C N 4.735 123.855 119.300 -0.300 0.000 3.613 200 C HA 0.801 5.261 4.460 0.000 0.000 0.277 200 C C 0.393 175.563 174.990 0.300 0.000 2.235 200 C CA -0.003 58.952 59.018 -0.104 0.000 1.657 200 C CB -1.133 26.461 27.740 -0.244 0.000 3.412 200 C HN 1.288 nan 8.230 nan 0.000 0.432 201 G N 1.761 110.715 108.800 0.257 0.000 2.318 201 G HA2 0.177 4.137 3.960 0.000 0.000 0.367 201 G HA3 0.177 4.137 3.960 0.000 0.000 0.367 201 G C 0.625 175.617 174.900 0.153 0.000 1.260 201 G CA 0.339 45.656 45.100 0.362 0.000 1.055 201 G HN 1.139 nan 8.290 nan 0.000 0.484 202 S N -0.457 115.213 115.700 -0.049 0.000 2.440 202 S HA -0.074 4.396 4.470 0.000 0.000 0.238 202 S C 1.170 175.488 174.600 -0.469 0.000 1.010 202 S CA 1.795 59.828 58.200 -0.279 0.000 0.972 202 S CB -0.105 62.941 63.200 -0.257 0.000 0.774 202 S HN 0.622 nan 8.310 nan 0.000 0.501 203 N N 0.439 118.488 118.700 -1.084 0.000 2.282 203 N HA 0.119 4.859 4.740 0.000 0.000 0.240 203 N C 0.626 175.976 175.510 -0.266 0.000 1.182 203 N CA 0.076 52.735 53.050 -0.653 0.000 0.874 203 N CB 0.139 38.198 38.487 -0.714 0.000 1.126 203 N HN 0.505 nan 8.380 nan 0.000 0.516 204 H N 1.574 120.511 119.070 -0.222 0.000 2.394 204 H HA -0.047 4.509 4.556 0.000 0.000 0.297 204 H C 1.315 176.556 175.328 -0.145 0.000 1.113 204 H CA 1.969 58.012 56.048 -0.008 0.000 1.277 204 H CB 0.137 29.894 29.762 -0.007 0.000 1.370 204 H HN 0.016 nan 8.280 nan 0.000 0.506 205 S N -0.887 114.452 115.700 -0.602 0.000 2.555 205 S HA 0.020 4.490 4.470 0.000 0.000 0.230 205 S C 0.305 174.487 174.600 -0.697 0.000 0.978 205 S CA 0.483 58.137 58.200 -0.910 0.000 0.934 205 S CB 0.005 62.406 63.200 -1.331 0.000 0.766 205 S HN 0.439 nan 8.310 nan 0.000 0.533 206 F N 1.745 121.707 119.950 0.019 0.000 2.818 206 F HA 0.426 4.953 4.527 0.000 0.000 0.369 206 F C 0.190 176.091 175.800 0.168 0.000 1.327 206 F CA -0.691 57.354 58.000 0.076 0.000 1.211 206 F CB 0.117 39.138 39.000 0.034 0.000 1.036 206 F HN 0.085 nan 8.300 nan 0.000 0.510 207 M N 0.705 120.491 119.600 0.311 0.000 2.400 207 M HA 0.457 4.937 4.480 0.000 0.000 0.241 207 M C -3.349 173.241 176.300 0.483 0.000 1.158 207 M CA -1.559 53.952 55.300 0.351 0.000 0.613 207 M CB 0.917 33.628 32.600 0.185 0.000 1.615 207 M HN -0.246 nan 8.290 nan 0.000 0.371 208 P HA 0.553 nan 4.420 nan 0.000 0.276 208 P C -0.840 176.664 177.300 0.341 0.000 1.261 208 P CA -0.186 63.116 63.100 0.336 0.000 0.800 208 P CB 1.649 33.515 31.700 0.278 0.000 1.066 209 I N -0.140 120.495 120.570 0.108 0.000 2.465 209 I HA 0.318 4.488 4.170 0.000 0.000 0.291 209 I C -0.549 175.508 176.117 -0.100 0.000 1.014 209 I CA -0.838 60.415 61.300 -0.078 0.000 1.093 209 I CB 2.199 39.856 38.000 -0.571 0.000 1.267 209 I HN -0.012 nan 8.210 nan 0.000 0.431 210 V N 6.800 126.644 119.914 -0.116 0.000 2.483 210 V HA 0.455 4.575 4.120 0.000 0.000 0.297 210 V C -0.200 175.748 176.094 -0.243 0.000 1.027 210 V CA -0.629 61.476 62.300 -0.326 0.000 0.855 210 V CB 1.687 33.284 31.823 -0.377 0.000 0.995 210 V HN 0.453 nan 8.190 nan 0.000 0.424 211 L N 3.705 124.785 121.223 -0.238 0.000 2.325 211 L HA 0.657 4.997 4.340 0.000 0.000 0.279 211 L C 0.089 176.871 176.870 -0.145 0.000 1.054 211 L CA -0.333 54.439 54.840 -0.114 0.000 0.804 211 L CB 1.568 43.631 42.059 0.007 0.000 1.200 211 L HN 0.718 nan 8.230 nan 0.000 0.436 212 E N 3.680 123.796 120.200 -0.140 0.000 2.182 212 E HA 0.369 4.719 4.350 0.000 0.000 0.258 212 E C -1.525 175.011 176.600 -0.106 0.000 0.879 212 E CA -0.646 55.657 56.400 -0.162 0.000 0.754 212 E CB 1.165 30.724 29.700 -0.233 0.000 1.162 212 E HN 0.397 nan 8.360 nan 0.000 0.419 213 L N 5.893 127.103 121.223 -0.021 0.000 2.287 213 L HA 0.541 4.881 4.340 0.000 0.000 0.287 213 L C -0.128 176.735 176.870 -0.013 0.000 1.022 213 L CA -0.698 54.149 54.840 0.011 0.000 0.814 213 L CB 0.812 42.941 42.059 0.117 0.000 1.217 213 L HN 0.542 nan 8.230 nan 0.000 0.420 214 V N 2.244 122.150 119.914 -0.013 0.000 3.206 214 V HA 0.691 4.811 4.120 0.000 0.000 0.305 214 V C -2.797 173.341 176.094 0.073 0.000 1.257 214 V CA -2.436 59.854 62.300 -0.016 0.000 1.057 214 V CB 2.014 33.809 31.823 -0.047 0.000 1.075 214 V HN 0.460 nan 8.190 nan 0.000 0.443 215 P HA 0.199 nan 4.420 nan 0.000 0.269 215 P C 0.791 178.258 177.300 0.279 0.000 1.209 215 P CA -0.121 63.103 63.100 0.205 0.000 0.776 215 P CB 0.586 32.459 31.700 0.289 0.000 0.876 216 L N 3.577 124.927 121.223 0.212 0.000 2.089 216 L HA -0.254 4.086 4.340 0.000 0.000 0.213 216 L C 1.768 178.811 176.870 0.287 0.000 1.079 216 L CA 2.076 57.072 54.840 0.259 0.000 0.758 216 L CB -0.760 41.406 42.059 0.178 0.000 0.891 216 L HN 0.234 nan 8.230 nan 0.000 0.433 217 K N -1.183 119.330 120.400 0.189 0.000 2.148 217 K HA -0.165 4.155 4.320 0.000 0.000 0.204 217 K C 2.131 178.740 176.600 0.015 0.000 1.050 217 K CA 1.714 58.035 56.287 0.056 0.000 0.942 217 K CB -0.594 31.868 32.500 -0.062 0.000 0.724 217 K HN 0.425 nan 8.250 nan 0.000 0.446 218 Y N 0.072 120.446 120.300 0.124 0.000 2.200 218 Y HA -0.197 4.353 4.550 0.000 0.000 0.290 218 Y C 2.264 178.273 175.900 0.181 0.000 1.137 218 Y CA 1.168 59.343 58.100 0.125 0.000 1.163 218 Y CB -0.511 38.008 38.460 0.098 0.000 0.988 218 Y HN -0.003 nan 8.280 nan 0.000 0.518 219 F N 1.289 121.397 119.950 0.263 0.000 2.102 219 F HA -0.210 4.317 4.527 0.000 0.000 0.298 219 F C 2.034 178.014 175.800 0.300 0.000 1.105 219 F CA 1.864 60.012 58.000 0.247 0.000 1.239 219 F CB -0.527 38.579 39.000 0.176 0.000 0.991 219 F HN 0.040 nan 8.300 nan 0.000 0.474 220 E N 0.192 120.406 120.200 0.023 0.000 2.085 220 E HA -0.251 4.099 4.350 0.000 0.000 0.194 220 E C 2.156 178.676 176.600 -0.133 0.000 0.994 220 E CA 1.778 58.109 56.400 -0.114 0.000 0.801 220 E CB -0.174 29.534 29.700 0.013 0.000 0.743 220 E HN 0.450 nan 8.360 nan 0.000 0.453 221 K N -0.220 120.151 120.400 -0.048 0.000 2.103 221 K HA -0.157 4.163 4.320 0.000 0.000 0.204 221 K C 1.787 178.360 176.600 -0.045 0.000 1.052 221 K CA 1.129 57.383 56.287 -0.055 0.000 0.945 221 K CB -0.215 32.259 32.500 -0.044 0.000 0.722 221 K HN 0.238 nan 8.250 nan 0.000 0.443 222 W N 1.940 123.141 121.300 -0.164 0.000 2.335 222 W HA -0.236 4.424 4.660 0.000 0.000 0.311 222 W C 1.941 178.297 176.519 -0.271 0.000 1.213 222 W CA 1.909 59.148 57.345 -0.176 0.000 1.274 222 W CB -0.300 29.087 29.460 -0.120 0.000 1.148 222 W HN -0.103 nan 8.180 nan 0.000 0.498 223 S N 0.900 116.321 115.700 -0.465 0.000 2.353 223 S HA -0.275 4.195 4.470 0.000 0.000 0.222 223 S C 2.071 176.360 174.600 -0.518 0.000 1.035 223 S CA 1.942 59.708 58.200 -0.723 0.000 1.025 223 S CB -1.311 61.563 63.200 -0.543 0.000 0.902 223 S HN 0.472 nan 8.310 nan 0.000 0.440 224 A N 1.665 124.288 122.820 -0.329 0.000 1.940 224 A HA -0.136 4.184 4.320 0.000 0.000 0.219 224 A C 2.335 179.768 177.584 -0.251 0.000 1.176 224 A CA 2.128 54.028 52.037 -0.229 0.000 0.631 224 A CB -0.920 17.986 19.000 -0.157 0.000 0.814 224 A HN 0.644 nan 8.150 nan 0.000 0.446 225 S N -1.594 113.924 115.700 -0.303 0.000 2.522 225 S HA 0.059 4.529 4.470 0.000 0.000 0.227 225 S C 1.468 175.861 174.600 -0.344 0.000 0.986 225 S CA 0.920 58.958 58.200 -0.270 0.000 0.929 225 S CB -0.223 62.843 63.200 -0.222 0.000 0.769 225 S HN 0.366 nan 8.310 nan 0.000 0.529 226 M N 1.269 120.556 119.600 -0.521 0.000 2.495 226 M HA 0.399 4.879 4.480 0.000 0.000 0.237 226 M C 0.438 176.572 176.300 -0.278 0.000 1.131 226 M CA 0.060 55.060 55.300 -0.500 0.000 1.032 226 M CB -0.798 31.273 32.600 -0.881 0.000 1.513 226 M HN 0.360 nan 8.290 nan 0.000 0.488 227 L N 0.000 121.093 121.223 -0.216 0.000 2.949 227 L HA 0.000 4.340 4.340 0.000 0.000 0.249 227 L CA 0.000 54.769 54.840 -0.118 0.000 0.813 227 L CB 0.000 42.000 42.059 -0.098 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502