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 2zxw_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 0.000 177.528 177.584 -0.094 0.000 1.274 2 A CA 0.000 51.928 52.037 -0.182 0.000 0.836 2 A CB 0.000 18.870 19.000 -0.217 0.000 0.831 3 Y N -0.905 119.382 120.300 -0.023 0.000 2.587 3 Y HA 0.824 5.374 4.550 0.000 0.000 0.337 3 Y C -2.652 173.235 175.900 -0.022 0.000 1.065 3 Y CA -3.253 54.832 58.100 -0.026 0.000 1.126 3 Y CB -0.165 38.286 38.460 -0.015 0.000 1.279 3 Y HN 0.430 nan 8.280 nan 0.000 0.489 4 P HA 0.061 nan 4.420 nan 0.000 0.265 4 P C -0.379 176.974 177.300 0.088 0.000 1.187 4 P CA 0.546 63.686 63.100 0.066 0.000 0.766 4 P CB 0.212 31.952 31.700 0.067 0.000 0.820 5 M N -1.712 117.900 119.600 0.019 0.000 2.682 5 M HA -0.276 4.204 4.480 0.000 0.000 0.196 5 M C 0.290 176.594 176.300 0.007 0.000 0.542 5 M CA 0.829 56.140 55.300 0.019 0.000 0.593 5 M CB -1.617 31.012 32.600 0.048 0.000 2.183 5 M HN 0.514 nan 8.290 nan 0.000 0.663 6 Q N 1.037 120.769 119.800 -0.113 0.000 2.352 6 Q HA 0.295 4.635 4.340 0.000 0.000 0.260 6 Q C 0.651 176.572 176.000 -0.131 0.000 0.976 6 Q CA -0.158 55.510 55.803 -0.225 0.000 0.881 6 Q CB 0.856 29.122 28.738 -0.786 0.000 1.235 6 Q HN 0.617 nan 8.270 nan 0.000 0.419 7 L N 2.310 123.497 121.223 -0.060 0.000 2.349 7 L HA 0.336 4.676 4.340 0.000 0.000 0.200 7 L C 1.108 177.921 176.870 -0.096 0.000 1.064 7 L CA 0.624 55.438 54.840 -0.043 0.000 0.821 7 L CB 0.024 42.096 42.059 0.022 0.000 1.027 7 L HN 0.784 nan 8.230 nan 0.000 0.476 8 G N -1.142 107.606 108.800 -0.086 0.000 3.119 8 G HA2 0.397 4.357 3.960 0.000 0.000 0.206 8 G HA3 0.397 4.357 3.960 0.000 0.000 0.206 8 G C -0.937 173.836 174.900 -0.212 0.000 1.313 8 G CA -0.646 44.359 45.100 -0.160 0.000 1.010 8 G HN -0.155 nan 8.290 nan 0.000 0.578 9 F N 0.989 120.899 119.950 -0.066 0.000 2.518 9 F HA 0.184 4.711 4.527 0.000 0.000 0.359 9 F C 1.466 177.253 175.800 -0.021 0.000 1.118 9 F CA -0.021 57.934 58.000 -0.075 0.000 1.287 9 F CB 0.686 39.635 39.000 -0.085 0.000 1.132 9 F HN 0.229 nan 8.300 nan 0.000 0.587 10 Q N 1.647 121.566 119.800 0.198 0.000 2.386 10 Q HA -0.033 4.307 4.340 0.000 0.000 0.282 10 Q C -0.710 175.391 176.000 0.168 0.000 1.050 10 Q CA -0.287 55.613 55.803 0.161 0.000 0.918 10 Q CB 0.355 29.165 28.738 0.120 0.000 1.266 10 Q HN 0.453 nan 8.270 nan 0.000 0.423 11 D N 0.724 121.231 120.400 0.179 0.000 2.443 11 D HA 0.146 4.786 4.640 0.000 0.000 0.239 11 D C -0.574 175.756 176.300 0.051 0.000 1.136 11 D CA 0.170 54.242 54.000 0.120 0.000 0.879 11 D CB 0.624 41.497 40.800 0.121 0.000 1.195 11 D HN 0.558 nan 8.370 nan 0.000 0.443 12 A N 2.136 124.955 122.820 -0.002 0.000 2.492 12 A HA 0.219 4.539 4.320 0.000 0.000 0.254 12 A C 1.088 178.630 177.584 -0.070 0.000 1.091 12 A CA 0.095 52.094 52.037 -0.063 0.000 0.768 12 A CB 0.193 19.137 19.000 -0.094 0.000 1.028 12 A HN 0.557 nan 8.150 nan 0.000 0.498 13 T N 1.097 115.568 114.554 -0.140 0.000 3.022 13 T HA 0.180 4.530 4.350 0.000 0.000 0.250 13 T C 0.780 175.356 174.700 -0.207 0.000 1.060 13 T CA 0.869 62.830 62.100 -0.232 0.000 1.013 13 T CB -0.145 68.399 68.868 -0.539 0.000 0.982 13 T HN 0.977 nan 8.240 nan 0.000 0.508 14 S N 0.350 115.955 115.700 -0.159 0.000 2.599 14 S HA 0.528 4.998 4.470 0.000 0.000 0.287 14 S C -2.683 171.864 174.600 -0.088 0.000 1.105 14 S CA -1.485 56.642 58.200 -0.122 0.000 0.899 14 S CB 2.250 65.373 63.200 -0.128 0.000 1.100 14 S HN -0.244 nan 8.310 nan 0.000 0.482 15 P HA 0.002 nan 4.420 nan 0.000 0.217 15 P C 1.429 178.703 177.300 -0.044 0.000 1.150 15 P CA 0.454 63.532 63.100 -0.037 0.000 0.832 15 P CB 0.011 31.697 31.700 -0.024 0.000 0.787 16 I N -1.120 119.414 120.570 -0.060 0.000 2.179 16 I HA -0.205 3.965 4.170 0.000 0.000 0.242 16 I C 2.166 178.221 176.117 -0.103 0.000 1.088 16 I CA 1.746 63.003 61.300 -0.072 0.000 1.357 16 I CB -1.239 36.718 38.000 -0.072 0.000 1.051 16 I HN 0.019 nan 8.210 nan 0.000 0.409 17 M N 0.906 120.430 119.600 -0.126 0.000 2.149 17 M HA -0.216 4.264 4.480 0.000 0.000 0.261 17 M C 2.011 178.198 176.300 -0.189 0.000 1.064 17 M CA 1.707 56.901 55.300 -0.175 0.000 1.102 17 M CB -0.466 32.029 32.600 -0.175 0.000 1.369 17 M HN 0.210 nan 8.290 nan 0.000 0.408 18 E N -0.729 119.386 120.200 -0.143 0.000 2.051 18 E HA -0.251 4.099 4.350 0.000 0.000 0.192 18 E C 1.985 178.444 176.600 -0.234 0.000 0.991 18 E CA 1.463 57.752 56.400 -0.185 0.000 0.799 18 E CB -0.253 29.416 29.700 -0.053 0.000 0.748 18 E HN 0.499 nan 8.360 nan 0.000 0.449 19 E N 0.987 121.149 120.200 -0.063 0.000 2.097 19 E HA -0.192 4.158 4.350 0.000 0.000 0.196 19 E C 1.942 178.554 176.600 0.021 0.000 1.000 19 E CA 1.093 57.510 56.400 0.028 0.000 0.804 19 E CB -0.161 29.542 29.700 0.005 0.000 0.740 19 E HN 0.208 nan 8.360 nan 0.000 0.454 20 L N -0.285 120.898 121.223 -0.065 0.000 2.093 20 L HA -0.150 4.190 4.340 0.000 0.000 0.208 20 L C 2.447 179.293 176.870 -0.041 0.000 1.085 20 L CA 0.733 55.552 54.840 -0.035 0.000 0.755 20 L CB -0.460 41.475 42.059 -0.206 0.000 0.904 20 L HN 0.198 nan 8.230 nan 0.000 0.435 21 L N -0.891 120.209 121.223 -0.204 0.000 2.042 21 L HA -0.251 4.089 4.340 0.000 0.000 0.210 21 L C 2.815 179.698 176.870 0.021 0.000 1.076 21 L CA 1.154 55.926 54.840 -0.115 0.000 0.749 21 L CB -0.925 40.995 42.059 -0.231 0.000 0.893 21 L HN 0.395 nan 8.230 nan 0.000 0.432 22 H N -1.280 117.878 119.070 0.147 0.000 2.395 22 H HA -0.147 4.409 4.556 0.000 0.000 0.299 22 H C 2.050 177.496 175.328 0.197 0.000 1.070 22 H CA 1.429 57.565 56.048 0.146 0.000 1.356 22 H CB -0.498 29.324 29.762 0.101 0.000 1.401 22 H HN 0.330 nan 8.280 nan 0.000 0.524 23 F N 1.458 121.516 119.950 0.180 0.000 2.146 23 F HA -0.191 4.336 4.527 0.000 0.000 0.298 23 F C 2.887 178.823 175.800 0.227 0.000 1.096 23 F CA 1.426 59.531 58.000 0.175 0.000 1.275 23 F CB -0.227 38.839 39.000 0.111 0.000 1.008 23 F HN 0.180 nan 8.300 nan 0.000 0.480 24 H N 0.114 119.186 119.070 0.003 0.000 2.352 24 H HA -0.178 4.378 4.556 0.000 0.000 0.299 24 H C 1.556 176.870 175.328 -0.022 0.000 1.097 24 H CA 2.108 58.138 56.048 -0.029 0.000 1.311 24 H CB -0.341 29.592 29.762 0.286 0.000 1.377 24 H HN 0.255 nan 8.280 nan 0.000 0.504 25 D N -0.383 120.004 120.400 -0.022 0.000 2.116 25 D HA -0.182 4.458 4.640 0.000 0.000 0.193 25 D C 2.201 178.462 176.300 -0.066 0.000 0.998 25 D CA 1.674 55.656 54.000 -0.030 0.000 0.836 25 D CB -0.698 40.189 40.800 0.145 0.000 0.951 25 D HN 0.594 nan 8.370 nan 0.000 0.449 26 H N -0.063 118.933 119.070 -0.122 0.000 2.353 26 H HA -0.061 4.495 4.556 0.000 0.000 0.300 26 H C 1.759 176.956 175.328 -0.217 0.000 1.090 26 H CA 2.367 58.343 56.048 -0.120 0.000 1.327 26 H CB -0.197 29.527 29.762 -0.063 0.000 1.383 26 H HN -0.020 nan 8.280 nan 0.000 0.508 27 T N 0.879 115.153 114.554 -0.466 0.000 2.770 27 T HA -0.097 4.253 4.350 0.000 0.000 0.263 27 T C 1.972 176.420 174.700 -0.420 0.000 1.039 27 T CA 1.031 62.819 62.100 -0.519 0.000 1.142 27 T CB -0.447 68.079 68.868 -0.570 0.000 0.868 27 T HN 0.195 nan 8.240 nan 0.000 0.435 28 L N 1.203 122.135 121.223 -0.485 0.000 2.127 28 L HA 0.013 4.353 4.340 0.000 0.000 0.211 28 L C 2.262 178.974 176.870 -0.264 0.000 1.089 28 L CA 1.585 56.144 54.840 -0.469 0.000 0.757 28 L CB -0.714 41.000 42.059 -0.575 0.000 0.899 28 L HN 0.273 nan 8.230 nan 0.000 0.434 29 M N -1.324 118.185 119.600 -0.151 0.000 2.086 29 M HA -0.242 4.238 4.480 0.000 0.000 0.261 29 M C 2.231 178.503 176.300 -0.046 0.000 1.067 29 M CA 2.010 57.303 55.300 -0.013 0.000 1.116 29 M CB -0.170 32.406 32.600 -0.040 0.000 1.348 29 M HN 0.302 nan 8.290 nan 0.000 0.407 30 I N -0.431 120.039 120.570 -0.167 0.000 2.179 30 I HA -0.289 3.881 4.170 0.000 0.000 0.242 30 I C 2.278 178.326 176.117 -0.115 0.000 1.088 30 I CA 1.102 62.312 61.300 -0.150 0.000 1.357 30 I CB -0.515 37.351 38.000 -0.223 0.000 1.051 30 I HN 0.144 nan 8.210 nan 0.000 0.409 31 V N 0.683 120.489 119.914 -0.180 0.000 2.332 31 V HA -0.312 3.808 4.120 0.000 0.000 0.248 31 V C 2.253 178.259 176.094 -0.147 0.000 1.055 31 V CA 2.110 64.289 62.300 -0.201 0.000 1.038 31 V CB -0.682 30.951 31.823 -0.317 0.000 0.651 31 V HN 0.277 nan 8.190 nan 0.000 0.450 32 F N -1.299 118.605 119.950 -0.077 0.000 2.113 32 F HA -0.179 4.348 4.527 0.000 0.000 0.297 32 F C 2.247 178.021 175.800 -0.043 0.000 1.103 32 F CA 1.027 58.995 58.000 -0.055 0.000 1.248 32 F CB -0.315 38.653 39.000 -0.054 0.000 0.999 32 F HN 0.113 nan 8.300 nan 0.000 0.475 33 L N 0.567 121.880 121.223 0.150 0.000 1.971 33 L HA -0.251 4.089 4.340 0.000 0.000 0.215 33 L C 2.182 179.084 176.870 0.053 0.000 1.072 33 L CA 1.864 56.747 54.840 0.072 0.000 0.758 33 L CB -1.027 41.050 42.059 0.029 0.000 0.889 33 L HN 0.112 nan 8.230 nan 0.000 0.433 34 I N -1.064 119.522 120.570 0.027 0.000 2.315 34 I HA -0.276 3.894 4.170 0.000 0.000 0.248 34 I C 2.490 178.623 176.117 0.026 0.000 1.117 34 I CA 1.319 62.629 61.300 0.016 0.000 1.404 34 I CB -0.341 37.652 38.000 -0.011 0.000 1.071 34 I HN 0.365 nan 8.210 nan 0.000 0.419 35 S N 0.152 115.871 115.700 0.032 0.000 2.387 35 S HA -0.152 4.318 4.470 0.000 0.000 0.226 35 S C 2.143 176.785 174.600 0.070 0.000 1.026 35 S CA 1.050 59.274 58.200 0.039 0.000 0.972 35 S CB -0.678 62.540 63.200 0.030 0.000 0.814 35 S HN 0.538 nan 8.310 nan 0.000 0.477 36 S N 2.323 118.082 115.700 0.097 0.000 2.371 36 S HA 0.021 4.491 4.470 0.000 0.000 0.224 36 S C 1.857 176.524 174.600 0.112 0.000 1.029 36 S CA 0.830 59.089 58.200 0.097 0.000 0.978 36 S CB -0.968 62.280 63.200 0.080 0.000 0.833 36 S HN 0.385 nan 8.310 nan 0.000 0.466 37 L N 1.904 123.183 121.223 0.092 0.000 2.013 37 L HA -0.061 4.279 4.340 0.000 0.000 0.212 37 L C 2.509 179.455 176.870 0.127 0.000 1.073 37 L CA 1.649 56.560 54.840 0.119 0.000 0.753 37 L CB -0.665 41.441 42.059 0.078 0.000 0.890 37 L HN 0.256 nan 8.230 nan 0.000 0.432 38 V N -0.718 119.236 119.914 0.068 0.000 2.343 38 V HA -0.259 3.861 4.120 0.000 0.000 0.247 38 V C 2.399 178.513 176.094 0.032 0.000 1.051 38 V CA 1.675 63.993 62.300 0.030 0.000 1.036 38 V CB -0.607 31.215 31.823 -0.002 0.000 0.654 38 V HN 0.517 nan 8.190 nan 0.000 0.451 39 L N -0.728 120.530 121.223 0.059 0.000 2.093 39 L HA -0.156 4.184 4.340 0.000 0.000 0.208 39 L C 2.247 179.146 176.870 0.048 0.000 1.085 39 L CA 2.021 56.889 54.840 0.048 0.000 0.755 39 L CB -0.863 41.235 42.059 0.065 0.000 0.904 39 L HN 0.449 nan 8.230 nan 0.000 0.435 40 Y N 0.105 120.407 120.300 0.004 0.000 2.070 40 Y HA -0.234 4.316 4.550 0.000 0.000 0.279 40 Y C 2.381 178.285 175.900 0.006 0.000 1.134 40 Y CA 2.133 60.237 58.100 0.006 0.000 1.113 40 Y CB -0.498 37.967 38.460 0.008 0.000 0.981 40 Y HN 0.182 nan 8.280 nan 0.000 0.487 41 I N 0.084 120.575 120.570 -0.131 0.000 2.151 41 I HA -0.392 3.778 4.170 0.000 0.000 0.243 41 I C 2.529 178.541 176.117 -0.175 0.000 1.080 41 I CA 1.749 62.952 61.300 -0.161 0.000 1.339 41 I CB -0.524 37.475 38.000 -0.001 0.000 1.039 41 I HN 0.312 nan 8.210 nan 0.000 0.409 42 I N 0.437 120.939 120.570 -0.113 0.000 2.113 42 I HA -0.408 3.762 4.170 0.000 0.000 0.242 42 I C 2.791 178.831 176.117 -0.128 0.000 1.064 42 I CA 2.225 63.468 61.300 -0.096 0.000 1.320 42 I CB -0.422 37.541 38.000 -0.061 0.000 1.028 42 I HN 0.413 nan 8.210 nan 0.000 0.406 43 S N 0.726 116.321 115.700 -0.175 0.000 2.402 43 S HA -0.173 4.297 4.470 0.000 0.000 0.229 43 S C 1.994 176.460 174.600 -0.224 0.000 1.021 43 S CA 0.815 58.911 58.200 -0.173 0.000 0.974 43 S CB -0.590 62.520 63.200 -0.151 0.000 0.800 43 S HN 0.361 nan 8.310 nan 0.000 0.484 44 L N 1.550 122.555 121.223 -0.363 0.000 2.017 44 L HA 0.035 4.375 4.340 0.000 0.000 0.208 44 L C 2.509 179.295 176.870 -0.141 0.000 1.073 44 L CA 1.938 56.599 54.840 -0.299 0.000 0.745 44 L CB -0.725 41.107 42.059 -0.377 0.000 0.894 44 L HN 0.274 nan 8.230 nan 0.000 0.432 45 M N -1.087 118.444 119.600 -0.116 0.000 2.213 45 M HA -0.159 4.321 4.480 0.000 0.000 0.263 45 M C 2.037 178.308 176.300 -0.049 0.000 1.062 45 M CA 1.515 56.778 55.300 -0.062 0.000 1.105 45 M CB -1.034 31.536 32.600 -0.050 0.000 1.385 45 M HN 0.284 nan 8.290 nan 0.000 0.417 46 L N 0.026 121.213 121.223 -0.060 0.000 2.611 46 L HA 0.031 4.371 4.340 0.000 0.000 0.229 46 L C 1.214 178.062 176.870 -0.036 0.000 1.137 46 L CA 0.339 55.153 54.840 -0.043 0.000 0.901 46 L CB -0.564 41.469 42.059 -0.044 0.000 1.098 46 L HN 0.339 nan 8.230 nan 0.000 0.456 47 T N -5.529 109.001 114.554 -0.041 0.000 3.132 47 T HA 0.129 4.479 4.350 0.000 0.000 0.274 47 T C 0.486 175.176 174.700 -0.017 0.000 1.011 47 T CA -0.183 61.899 62.100 -0.030 0.000 0.899 47 T CB 0.367 69.211 68.868 -0.040 0.000 1.089 47 T HN -0.018 nan 8.240 nan 0.000 0.543 48 T N 0.953 115.499 114.554 -0.013 0.000 2.876 48 T HA 0.433 4.783 4.350 0.000 0.000 0.289 48 T C 0.376 175.077 174.700 0.002 0.000 1.014 48 T CA -0.754 61.344 62.100 -0.002 0.000 0.986 48 T CB 1.360 70.230 68.868 0.003 0.000 1.021 48 T HN -0.177 nan 8.240 nan 0.000 0.458 49 K N 2.735 123.138 120.400 0.005 0.000 2.379 49 K HA 0.257 4.577 4.320 0.000 0.000 0.194 49 K C 0.652 177.258 176.600 0.010 0.000 1.031 49 K CA 0.088 56.379 56.287 0.006 0.000 1.037 49 K CB -0.074 32.428 32.500 0.004 0.000 0.824 49 K HN 0.563 nan 8.250 nan 0.000 0.516 50 L N 2.494 123.725 121.223 0.013 0.000 2.490 50 L HA -0.011 4.329 4.340 0.000 0.000 0.274 50 L C 0.829 177.718 176.870 0.032 0.000 1.201 50 L CA 0.317 55.168 54.840 0.019 0.000 0.869 50 L CB 0.108 42.179 42.059 0.021 0.000 1.123 50 L HN 0.127 nan 8.230 nan 0.000 0.484 51 T N -0.764 113.813 114.554 0.038 0.000 2.916 51 T HA 0.462 4.812 4.350 0.000 0.000 0.292 51 T C -0.841 173.925 174.700 0.111 0.000 1.055 51 T CA -0.769 61.369 62.100 0.063 0.000 1.009 51 T CB 1.823 70.718 68.868 0.045 0.000 1.118 51 T HN 0.734 nan 8.240 nan 0.000 0.497 52 H N 0.694 119.768 119.070 0.006 0.000 3.198 52 H HA 0.374 4.930 4.556 0.000 0.000 0.317 52 H C 0.368 175.701 175.328 0.009 0.000 1.178 52 H CA -0.456 55.597 56.048 0.007 0.000 1.609 52 H CB 1.001 30.769 29.762 0.009 0.000 1.819 52 H HN 0.903 nan 8.280 nan 0.000 0.533 53 T N 0.507 115.201 114.554 0.232 0.000 3.054 53 T HA 0.114 4.464 4.350 0.000 0.000 0.255 53 T C 0.985 175.753 174.700 0.114 0.000 1.035 53 T CA 0.204 62.374 62.100 0.117 0.000 0.941 53 T CB 0.140 69.047 68.868 0.066 0.000 1.026 53 T HN 0.418 nan 8.240 nan 0.000 0.533 54 S N 1.419 117.244 115.700 0.209 0.000 2.617 54 S HA 0.312 4.782 4.470 0.000 0.000 0.259 54 S C 0.278 174.931 174.600 0.088 0.000 1.301 54 S CA -0.466 57.819 58.200 0.142 0.000 0.984 54 S CB -0.036 63.256 63.200 0.154 0.000 0.954 54 S HN 0.255 nan 8.310 nan 0.000 0.572 55 T N 2.368 116.957 114.554 0.059 0.000 2.908 55 T HA 0.180 4.530 4.350 0.000 0.000 0.301 55 T C 0.052 174.760 174.700 0.014 0.000 1.019 55 T CA 0.566 62.682 62.100 0.026 0.000 1.152 55 T CB -0.438 68.445 68.868 0.025 0.000 0.966 55 T HN 0.486 nan 8.240 nan 0.000 0.540 56 M N 2.740 122.319 119.600 -0.035 0.000 2.363 56 M HA 0.317 4.797 4.480 0.000 0.000 0.343 56 M C -0.009 176.277 176.300 -0.023 0.000 1.165 56 M CA -0.811 54.453 55.300 -0.059 0.000 1.046 56 M CB 1.368 33.894 32.600 -0.124 0.000 1.648 56 M HN 0.451 nan 8.290 nan 0.000 0.452 57 D N 1.130 121.518 120.400 -0.021 0.000 2.277 57 D HA 0.418 5.058 4.640 0.000 0.000 0.249 57 D C 0.263 176.540 176.300 -0.038 0.000 1.134 57 D CA 0.119 54.107 54.000 -0.021 0.000 0.863 57 D CB 1.402 42.191 40.800 -0.018 0.000 1.143 57 D HN 0.659 nan 8.370 nan 0.000 0.458 58 A N 3.511 126.315 122.820 -0.027 0.000 2.063 58 A HA -0.008 4.312 4.320 0.000 0.000 0.211 58 A C 1.372 178.906 177.584 -0.082 0.000 1.177 58 A CA 0.157 52.173 52.037 -0.036 0.000 0.759 58 A CB -0.104 18.916 19.000 0.033 0.000 0.857 58 A HN 0.493 nan 8.150 nan 0.000 0.468 59 Q N 0.948 120.713 119.800 -0.058 0.000 3.159 59 Q HA 0.217 4.557 4.340 0.000 0.000 0.280 59 Q C -0.066 175.880 176.000 -0.090 0.000 1.403 59 Q CA 1.002 56.768 55.803 -0.062 0.000 0.957 59 Q CB -0.480 28.239 28.738 -0.032 0.000 1.729 59 Q HN 0.735 nan 8.270 nan 0.000 0.551 60 E N -1.832 118.278 120.200 -0.150 0.000 1.691 60 E HA -0.033 4.317 4.350 0.000 0.000 0.228 60 E C 0.585 177.032 176.600 -0.255 0.000 1.065 60 E CA 0.393 56.698 56.400 -0.159 0.000 1.388 60 E CB -0.710 28.918 29.700 -0.120 0.000 4.221 60 E HN 0.068 nan 8.360 nan 0.000 0.873 61 V N 1.570 121.248 119.914 -0.393 0.000 2.951 61 V HA 0.013 4.133 4.120 0.000 0.000 0.255 61 V C 1.417 176.846 176.094 -1.108 0.000 1.088 61 V CA 1.670 63.562 62.300 -0.680 0.000 1.109 61 V CB -0.013 31.353 31.823 -0.762 0.000 0.724 61 V HN 0.284 nan 8.190 nan 0.000 0.471 62 E N -0.351 119.382 120.200 -0.779 0.000 2.274 62 E HA -0.138 4.212 4.350 0.000 0.000 0.194 62 E C 2.074 178.512 176.600 -0.271 0.000 0.996 62 E CA 1.517 57.570 56.400 -0.579 0.000 0.840 62 E CB -0.134 29.499 29.700 -0.112 0.000 0.772 62 E HN 0.592 nan 8.360 nan 0.000 0.491 63 T N 1.843 116.255 114.554 -0.236 0.000 2.737 63 T HA -0.099 4.251 4.350 0.000 0.000 0.265 63 T C 1.967 176.615 174.700 -0.087 0.000 1.038 63 T CA 0.672 62.705 62.100 -0.112 0.000 1.144 63 T CB 0.006 68.817 68.868 -0.096 0.000 0.866 63 T HN 0.058 nan 8.240 nan 0.000 0.434 64 I N 0.990 121.465 120.570 -0.158 0.000 2.142 64 I HA -0.095 4.075 4.170 0.000 0.000 0.240 64 I C 2.108 178.269 176.117 0.073 0.000 1.078 64 I CA 1.129 62.394 61.300 -0.058 0.000 1.343 64 I CB -1.404 36.548 38.000 -0.079 0.000 1.046 64 I HN 0.594 nan 8.210 nan 0.000 0.405 65 W N 0.913 122.217 121.300 0.006 0.000 3.466 65 W HA 0.241 4.901 4.660 0.000 0.000 0.323 65 W C 1.365 177.887 176.519 0.005 0.000 1.264 65 W CA -0.159 57.190 57.345 0.006 0.000 1.750 65 W CB -1.640 27.823 29.460 0.005 0.000 1.040 65 W HN -0.168 nan 8.180 nan 0.000 0.742 66 T N 0.213 114.914 114.554 0.246 0.000 3.098 66 T HA 0.080 4.430 4.350 0.000 0.000 0.246 66 T C 1.764 176.523 174.700 0.100 0.000 0.983 66 T CA 0.572 62.770 62.100 0.162 0.000 1.094 66 T CB 0.130 69.074 68.868 0.126 0.000 1.035 66 T HN -0.093 nan 8.240 nan 0.000 0.456 67 I N 1.764 122.378 120.570 0.074 0.000 2.286 67 I HA -0.003 4.167 4.170 0.000 0.000 0.245 67 I C 2.189 178.341 176.117 0.058 0.000 1.104 67 I CA 1.046 62.377 61.300 0.052 0.000 1.397 67 I CB -1.154 36.864 38.000 0.031 0.000 1.072 67 I HN 0.221 nan 8.210 nan 0.000 0.417 68 L N 1.146 122.412 121.223 0.073 0.000 1.994 68 L HA -0.122 4.218 4.340 0.000 0.000 0.208 68 L C -0.242 176.666 176.870 0.063 0.000 1.071 68 L CA 2.509 57.390 54.840 0.068 0.000 0.745 68 L CB -2.162 39.945 42.059 0.081 0.000 0.892 68 L HN 0.130 nan 8.230 nan 0.000 0.431 69 P HA -0.153 nan 4.420 nan 0.000 0.218 69 P C 1.473 178.801 177.300 0.047 0.000 1.148 69 P CA 1.749 64.881 63.100 0.053 0.000 0.822 69 P CB -0.092 31.640 31.700 0.054 0.000 0.784 70 A N -0.503 122.348 122.820 0.052 0.000 1.877 70 A HA -0.197 4.123 4.320 0.000 0.000 0.216 70 A C 2.224 179.835 177.584 0.045 0.000 1.186 70 A CA 1.530 53.595 52.037 0.046 0.000 0.620 70 A CB -1.634 17.393 19.000 0.045 0.000 0.822 70 A HN 0.102 nan 8.150 nan 0.000 0.443 71 I N -0.410 120.187 120.570 0.045 0.000 2.127 71 I HA -0.296 3.874 4.170 0.000 0.000 0.241 71 I C 2.345 178.492 176.117 0.049 0.000 1.075 71 I CA 1.667 62.994 61.300 0.045 0.000 1.334 71 I CB -0.367 37.658 38.000 0.041 0.000 1.040 71 I HN 0.309 nan 8.210 nan 0.000 0.405 72 I N 0.396 120.992 120.570 0.043 0.000 2.264 72 I HA -0.320 3.850 4.170 0.000 0.000 0.248 72 I C 2.447 178.590 176.117 0.043 0.000 1.111 72 I CA 1.391 62.712 61.300 0.035 0.000 1.382 72 I CB -0.330 37.680 38.000 0.016 0.000 1.060 72 I HN 0.210 nan 8.210 nan 0.000 0.418 73 L N 0.367 121.617 121.223 0.045 0.000 1.990 73 L HA -0.266 4.074 4.340 0.000 0.000 0.213 73 L C 2.545 179.462 176.870 0.079 0.000 1.072 73 L CA 1.742 56.616 54.840 0.057 0.000 0.755 73 L CB -0.637 41.451 42.059 0.049 0.000 0.889 73 L HN 0.216 nan 8.230 nan 0.000 0.432 74 I N -0.720 119.893 120.570 0.072 0.000 2.264 74 I HA -0.304 3.866 4.170 0.000 0.000 0.248 74 I C 2.188 178.368 176.117 0.106 0.000 1.111 74 I CA 0.979 62.325 61.300 0.078 0.000 1.382 74 I CB -0.282 37.754 38.000 0.060 0.000 1.060 74 I HN 0.215 nan 8.210 nan 0.000 0.418 75 L N 0.046 121.339 121.223 0.117 0.000 2.465 75 L HA -0.048 4.292 4.340 0.000 0.000 0.224 75 L C 2.088 179.138 176.870 0.300 0.000 1.145 75 L CA 1.568 56.513 54.840 0.176 0.000 0.834 75 L CB -0.489 41.663 42.059 0.155 0.000 0.944 75 L HN 0.228 nan 8.230 nan 0.000 0.451 76 I N -1.964 118.747 120.570 0.236 0.000 2.810 76 I HA -0.045 4.125 4.170 0.000 0.000 0.262 76 I C 2.444 178.772 176.117 0.352 0.000 1.131 76 I CA 0.732 62.224 61.300 0.320 0.000 1.453 76 I CB -0.396 37.709 38.000 0.174 0.000 1.161 76 I HN 0.111 nan 8.210 nan 0.000 0.444 77 A N 1.387 124.333 122.820 0.211 0.000 1.877 77 A HA -0.182 4.138 4.320 0.000 0.000 0.216 77 A C 2.179 179.834 177.584 0.119 0.000 1.186 77 A CA 1.423 53.551 52.037 0.152 0.000 0.620 77 A CB -0.712 18.350 19.000 0.104 0.000 0.822 77 A HN 0.246 nan 8.150 nan 0.000 0.443 78 L N 0.312 121.605 121.223 0.117 0.000 1.963 78 L HA -0.149 4.191 4.340 0.000 0.000 0.220 78 L C -0.243 176.655 176.870 0.046 0.000 1.076 78 L CA 2.740 57.625 54.840 0.074 0.000 0.772 78 L CB -1.886 40.214 42.059 0.069 0.000 0.892 78 L HN 0.278 nan 8.230 nan 0.000 0.435 79 P HA -0.108 nan 4.420 nan 0.000 0.220 79 P C 1.956 179.118 177.300 -0.230 0.000 1.148 79 P CA 1.412 64.516 63.100 0.006 0.000 0.803 79 P CB 0.031 31.810 31.700 0.131 0.000 0.782 80 S N -0.408 115.135 115.700 -0.262 0.000 2.356 80 S HA -0.079 4.391 4.470 0.000 0.000 0.223 80 S C 1.919 176.338 174.600 -0.302 0.000 1.032 80 S CA 0.955 58.792 58.200 -0.603 0.000 1.005 80 S CB -0.832 62.287 63.200 -0.135 0.000 0.867 80 S HN 0.025 nan 8.310 nan 0.000 0.449 81 L N 0.727 121.895 121.223 -0.093 0.000 2.179 81 L HA 0.074 4.414 4.340 0.000 0.000 0.208 81 L C 2.859 179.783 176.870 0.089 0.000 1.096 81 L CA 0.835 55.692 54.840 0.030 0.000 0.779 81 L CB -0.535 41.594 42.059 0.117 0.000 0.922 81 L HN 0.332 nan 8.230 nan 0.000 0.443 82 R N 1.115 121.623 120.500 0.013 0.000 2.080 82 R HA -0.184 4.156 4.340 0.000 0.000 0.236 82 R C 2.277 178.569 176.300 -0.013 0.000 1.137 82 R CA 1.714 57.825 56.100 0.018 0.000 0.943 82 R CB -0.252 30.038 30.300 -0.017 0.000 0.846 82 R HN 0.277 nan 8.270 nan 0.000 0.431 83 I N 0.938 121.439 120.570 -0.115 0.000 2.286 83 I HA -0.280 3.890 4.170 0.000 0.000 0.248 83 I C 2.381 178.422 176.117 -0.128 0.000 1.115 83 I CA 0.608 61.825 61.300 -0.137 0.000 1.392 83 I CB -0.243 37.614 38.000 -0.239 0.000 1.065 83 I HN 0.262 nan 8.210 nan 0.000 0.418 84 L N 0.215 121.344 121.223 -0.156 0.000 2.017 84 L HA -0.244 4.096 4.340 0.000 0.000 0.208 84 L C 2.334 179.045 176.870 -0.264 0.000 1.073 84 L CA 2.054 56.760 54.840 -0.222 0.000 0.745 84 L CB -0.722 41.171 42.059 -0.276 0.000 0.894 84 L HN 0.131 nan 8.230 nan 0.000 0.432 85 Y N -1.480 118.779 120.300 -0.068 0.000 2.337 85 Y HA -0.137 4.413 4.550 0.000 0.000 0.293 85 Y C 2.490 178.362 175.900 -0.047 0.000 1.123 85 Y CA 1.346 59.416 58.100 -0.050 0.000 1.201 85 Y CB -0.202 38.233 38.460 -0.043 0.000 1.011 85 Y HN 0.151 nan 8.280 nan 0.000 0.545 86 M N -0.733 118.902 119.600 0.059 0.000 2.065 86 M HA -0.315 4.165 4.480 0.000 0.000 0.259 86 M C 2.011 178.300 176.300 -0.019 0.000 1.069 86 M CA 1.833 57.142 55.300 0.014 0.000 1.110 86 M CB -0.350 32.245 32.600 -0.009 0.000 1.328 86 M HN 0.280 nan 8.290 nan 0.000 0.405 87 M N -0.714 118.854 119.600 -0.054 0.000 2.623 87 M HA -0.215 4.265 4.480 0.000 0.000 0.258 87 M C 0.594 176.857 176.300 -0.063 0.000 1.067 87 M CA 1.122 56.382 55.300 -0.067 0.000 1.068 87 M CB -0.534 32.011 32.600 -0.092 0.000 1.409 87 M HN 0.202 nan 8.290 nan 0.000 0.504 88 D N -0.283 120.085 120.400 -0.052 0.000 2.474 88 D HA 0.078 4.718 4.640 0.000 0.000 0.213 88 D C -0.055 176.246 176.300 0.001 0.000 1.120 88 D CA -0.014 53.962 54.000 -0.040 0.000 0.836 88 D CB 0.567 41.323 40.800 -0.074 0.000 1.019 88 D HN 0.200 nan 8.370 nan 0.000 0.507 89 E N 0.493 120.701 120.200 0.012 0.000 2.442 89 E HA 0.049 4.399 4.350 0.000 0.000 0.262 89 E C 0.152 176.754 176.600 0.004 0.000 1.004 89 E CA 0.034 56.445 56.400 0.018 0.000 0.928 89 E CB 0.917 30.625 29.700 0.013 0.000 0.937 89 E HN 0.269 nan 8.360 nan 0.000 0.446 90 I N 3.379 123.952 120.570 0.005 0.000 2.775 90 I HA -0.152 4.018 4.170 0.000 0.000 0.290 90 I C 1.425 177.540 176.117 -0.004 0.000 1.203 90 I CA 0.743 62.043 61.300 -0.001 0.000 1.433 90 I CB 0.037 38.037 38.000 0.001 0.000 1.354 90 I HN 0.625 nan 8.210 nan 0.000 0.579 91 N N 4.336 123.030 118.700 -0.009 0.000 2.129 91 N HA 0.007 4.747 4.740 0.000 0.000 0.222 91 N C -0.594 174.911 175.510 -0.008 0.000 1.303 91 N CA -0.357 52.687 53.050 -0.010 0.000 0.897 91 N CB 0.422 38.900 38.487 -0.015 0.000 1.093 91 N HN 0.604 nan 8.380 nan 0.000 0.501 92 N N 2.546 121.241 118.700 -0.008 0.000 2.525 92 N HA -0.066 4.674 4.740 0.000 0.000 0.283 92 N C -2.641 172.866 175.510 -0.004 0.000 1.259 92 N CA 0.510 53.557 53.050 -0.005 0.000 0.689 92 N CB -0.695 37.793 38.487 0.001 0.000 0.899 92 N HN 0.453 nan 8.380 nan 0.000 0.541 93 P HA 0.155 nan 4.420 nan 0.000 0.271 93 P C 0.369 177.672 177.300 0.005 0.000 1.216 93 P CA -0.208 62.885 63.100 -0.011 0.000 0.776 93 P CB 0.780 32.465 31.700 -0.025 0.000 0.881 94 S N 1.250 116.959 115.700 0.015 0.000 2.527 94 S HA 0.130 4.600 4.470 0.000 0.000 0.222 94 S C 0.644 175.285 174.600 0.067 0.000 0.985 94 S CA 0.186 58.415 58.200 0.048 0.000 0.921 94 S CB -0.389 62.844 63.200 0.055 0.000 0.772 94 S HN 0.477 nan 8.310 nan 0.000 0.529 95 L N 0.490 121.731 121.223 0.030 0.000 2.592 95 L HA 0.473 4.813 4.340 0.000 0.000 0.258 95 L C -1.584 175.277 176.870 -0.014 0.000 0.926 95 L CA 0.032 54.897 54.840 0.042 0.000 0.885 95 L CB 1.914 44.014 42.059 0.068 0.000 1.380 95 L HN -0.189 nan 8.230 nan 0.000 0.415 96 T N 3.680 118.217 114.554 -0.029 0.000 2.792 96 T HA 0.780 5.130 4.350 0.000 0.000 0.280 96 T C -1.090 173.552 174.700 -0.097 0.000 0.990 96 T CA -0.370 61.686 62.100 -0.074 0.000 0.960 96 T CB 1.494 70.313 68.868 -0.082 0.000 0.939 96 T HN 0.396 nan 8.240 nan 0.000 0.439 97 V N 4.131 123.934 119.914 -0.185 0.000 2.656 97 V HA 0.510 4.630 4.120 0.000 0.000 0.307 97 V C -0.229 175.684 176.094 -0.302 0.000 1.051 97 V CA -1.045 61.063 62.300 -0.321 0.000 0.893 97 V CB 2.142 33.667 31.823 -0.498 0.000 0.999 97 V HN 0.721 nan 8.190 nan 0.000 0.426 98 K N 1.385 121.621 120.400 -0.274 0.000 2.118 98 K HA 0.747 5.067 4.320 0.000 0.000 0.254 98 K C -0.521 175.898 176.600 -0.300 0.000 0.961 98 K CA -0.508 55.625 56.287 -0.256 0.000 0.876 98 K CB 1.971 34.366 32.500 -0.175 0.000 1.077 98 K HN 0.701 nan 8.250 nan 0.000 0.440 99 T N 2.181 116.510 114.554 -0.375 0.000 2.928 99 T HA 0.432 4.782 4.350 0.000 0.000 0.296 99 T C -1.233 173.272 174.700 -0.324 0.000 1.000 99 T CA -0.870 60.938 62.100 -0.487 0.000 0.989 99 T CB 0.540 68.958 68.868 -0.750 0.000 1.005 99 T HN 0.301 nan 8.240 nan 0.000 0.442 100 M N 3.758 123.183 119.600 -0.293 0.000 2.205 100 M HA 0.443 4.923 4.480 0.000 0.000 0.344 100 M C 0.847 176.844 176.300 -0.505 0.000 1.085 100 M CA -0.686 54.413 55.300 -0.334 0.000 1.001 100 M CB 0.837 33.237 32.600 -0.332 0.000 1.626 100 M HN 0.768 nan 8.290 nan 0.000 0.442 101 G N 3.199 111.654 108.800 -0.575 0.000 2.415 101 G HA2 0.526 4.486 3.960 0.000 0.000 0.269 101 G HA3 0.526 4.486 3.960 0.000 0.000 0.269 101 G C -0.582 173.403 174.900 -1.525 0.000 1.209 101 G CA -0.196 44.190 45.100 -1.189 0.000 0.835 101 G HN 0.773 nan 8.290 nan 0.000 0.534 102 H N 0.361 118.574 119.070 -1.429 0.000 3.016 102 H HA 0.228 4.784 4.556 0.000 0.000 0.362 102 H C -0.654 174.092 175.328 -0.969 0.000 1.233 102 H CA -0.607 54.819 56.048 -1.036 0.000 1.124 102 H CB 1.788 30.758 29.762 -1.320 0.000 1.850 102 H HN 0.463 nan 8.280 nan 0.000 0.549 103 Q N 1.508 120.949 119.800 -0.597 0.000 2.324 103 Q HA 0.088 4.428 4.340 0.000 0.000 0.257 103 Q C -0.627 174.958 176.000 -0.693 0.000 1.080 103 Q CA 0.212 55.308 55.803 -1.177 0.000 0.907 103 Q CB 0.865 28.617 28.738 -1.642 0.000 1.274 103 Q HN 0.347 nan 8.270 nan 0.000 0.434 104 W N 5.463 126.844 121.300 0.134 0.000 2.492 104 W HA 0.260 4.920 4.660 0.000 0.000 0.287 104 W C -0.817 175.654 176.519 -0.079 0.000 1.008 104 W CA -0.670 56.668 57.345 -0.012 0.000 1.557 104 W CB 0.369 29.902 29.460 0.122 0.000 1.419 104 W HN 0.600 nan 8.180 nan 0.000 0.408 105 Y N -0.665 119.411 120.300 -0.373 0.000 2.779 105 Y HA 0.657 5.207 4.550 0.000 0.000 0.340 105 Y C -1.805 173.765 175.900 -0.550 0.000 1.252 105 Y CA -2.481 55.325 58.100 -0.489 0.000 1.072 105 Y CB 0.610 38.431 38.460 -1.066 0.000 1.343 105 Y HN 0.037 nan 8.280 nan 0.000 0.450 106 W N 1.605 122.888 121.300 -0.028 0.000 2.627 106 W HA 0.742 5.402 4.660 0.000 0.000 0.339 106 W C -0.526 175.952 176.519 -0.068 0.000 1.058 106 W CA -0.601 56.633 57.345 -0.184 0.000 1.223 106 W CB 2.271 31.673 29.460 -0.097 0.000 1.389 106 W HN 0.695 nan 8.180 nan 0.000 0.541 107 S N 0.998 116.681 115.700 -0.029 0.000 2.532 107 S HA 0.701 5.171 4.470 0.000 0.000 0.301 107 S C -1.436 172.796 174.600 -0.614 0.000 1.083 107 S CA -0.765 57.385 58.200 -0.084 0.000 1.025 107 S CB 1.113 64.429 63.200 0.194 0.000 1.056 107 S HN 0.369 nan 8.310 nan 0.000 0.494 108 Y N 0.269 120.414 120.300 -0.259 0.000 2.468 108 Y HA 0.576 5.126 4.550 0.000 0.000 0.342 108 Y C 0.216 175.977 175.900 -0.232 0.000 1.021 108 Y CA -0.818 57.075 58.100 -0.346 0.000 1.079 108 Y CB 1.859 40.062 38.460 -0.427 0.000 1.226 108 Y HN 0.701 nan 8.280 nan 0.000 0.460 109 E N 2.186 122.359 120.200 -0.044 0.000 2.241 109 E HA 0.307 4.657 4.350 0.000 0.000 0.263 109 E C -1.886 174.752 176.600 0.064 0.000 0.882 109 E CA -0.738 55.698 56.400 0.059 0.000 0.769 109 E CB 1.589 31.291 29.700 0.003 0.000 1.185 109 E HN 0.562 nan 8.360 nan 0.000 0.415 110 Y N 1.468 121.844 120.300 0.125 0.000 2.712 110 Y HA 0.179 4.729 4.550 0.000 0.000 0.328 110 Y C 0.909 176.869 175.900 0.101 0.000 0.995 110 Y CA -0.671 57.526 58.100 0.161 0.000 1.283 110 Y CB 1.259 39.895 38.460 0.294 0.000 1.092 110 Y HN 0.509 nan 8.280 nan 0.000 0.519 111 T N -3.679 110.961 114.554 0.144 0.000 3.215 111 T HA 0.070 4.420 4.350 0.000 0.000 0.271 111 T C 0.736 175.422 174.700 -0.023 0.000 1.012 111 T CA -0.308 61.835 62.100 0.071 0.000 0.899 111 T CB 0.045 68.939 68.868 0.044 0.000 1.089 111 T HN 0.378 nan 8.240 nan 0.000 0.552 112 D N 1.116 121.447 120.400 -0.115 0.000 2.117 112 D HA -0.050 4.590 4.640 0.000 0.000 0.197 112 D C 0.793 176.821 176.300 -0.453 0.000 0.987 112 D CA 1.668 55.432 54.000 -0.393 0.000 0.829 112 D CB 0.143 40.495 40.800 -0.747 0.000 0.961 112 D HN 0.606 nan 8.370 nan 0.000 0.460 113 Y N -0.201 120.148 120.300 0.082 0.000 3.011 113 Y HA 0.228 4.778 4.550 0.000 0.000 0.231 113 Y C 1.259 177.184 175.900 0.042 0.000 0.983 113 Y CA -0.454 57.679 58.100 0.055 0.000 1.429 113 Y CB 0.089 38.579 38.460 0.051 0.000 1.491 113 Y HN -0.320 nan 8.280 nan 0.000 0.444 114 E N 1.033 121.377 120.200 0.240 0.000 2.267 114 E HA 0.188 4.538 4.350 0.000 0.000 0.258 114 E C -1.162 175.500 176.600 0.102 0.000 1.074 114 E CA -0.369 56.108 56.400 0.127 0.000 0.915 114 E CB 0.768 30.517 29.700 0.081 0.000 1.186 114 E HN 0.149 nan 8.360 nan 0.000 0.439 115 D N 0.926 121.370 120.400 0.072 0.000 2.639 115 D HA 0.171 4.811 4.640 0.000 0.000 0.233 115 D C -0.786 175.565 176.300 0.085 0.000 1.161 115 D CA -0.272 53.773 54.000 0.075 0.000 1.003 115 D CB -0.060 40.773 40.800 0.055 0.000 1.034 115 D HN -0.057 nan 8.370 nan 0.000 0.514 116 L N 2.300 123.596 121.223 0.121 0.000 2.290 116 L HA 0.587 4.927 4.340 0.000 0.000 0.284 116 L C -0.324 176.693 176.870 0.245 0.000 1.078 116 L CA -0.193 54.733 54.840 0.143 0.000 0.815 116 L CB 0.618 42.734 42.059 0.095 0.000 1.162 116 L HN 0.227 nan 8.230 nan 0.000 0.435 117 S N 4.509 120.364 115.700 0.259 0.000 2.537 117 S HA 0.853 5.323 4.470 0.000 0.000 0.271 117 S C -0.960 173.856 174.600 0.361 0.000 1.148 117 S CA -0.730 57.618 58.200 0.247 0.000 0.868 117 S CB 1.031 64.314 63.200 0.138 0.000 1.115 117 S HN 0.796 nan 8.310 nan 0.000 0.461 118 F N -0.875 119.247 119.950 0.286 0.000 2.713 118 F HA 0.784 5.311 4.527 0.000 0.000 0.311 118 F C -1.363 174.649 175.800 0.352 0.000 1.141 118 F CA -1.022 57.141 58.000 0.270 0.000 0.939 118 F CB 0.320 39.483 39.000 0.271 0.000 1.325 118 F HN 0.415 nan 8.300 nan 0.000 0.453 119 D N 0.756 121.478 120.400 0.536 0.000 2.253 119 D HA 0.461 5.101 4.640 0.000 0.000 0.249 119 D C -1.012 175.699 176.300 0.684 0.000 1.049 119 D CA -0.182 54.097 54.000 0.464 0.000 0.929 119 D CB 1.911 42.855 40.800 0.240 0.000 1.176 119 D HN 0.593 nan 8.370 nan 0.000 0.437 120 S N 1.175 117.260 115.700 0.643 0.000 2.756 120 S HA 0.463 4.933 4.470 0.000 0.000 0.303 120 S C -1.648 173.256 174.600 0.506 0.000 1.135 120 S CA -0.570 58.038 58.200 0.680 0.000 1.066 120 S CB -0.056 63.676 63.200 0.887 0.000 1.008 120 S HN 0.283 nan 8.310 nan 0.000 0.482 121 Y N 2.543 123.066 120.300 0.371 0.000 2.485 121 Y HA 0.471 5.021 4.550 0.000 0.000 0.345 121 Y C 0.413 176.478 175.900 0.275 0.000 0.998 121 Y CA -0.996 57.289 58.100 0.307 0.000 1.059 121 Y CB 1.839 40.405 38.460 0.175 0.000 1.234 121 Y HN 0.579 nan 8.280 nan 0.000 0.461 122 M N 4.058 123.925 119.600 0.446 0.000 2.238 122 M HA 0.172 4.652 4.480 0.000 0.000 0.350 122 M C -0.811 175.649 176.300 0.266 0.000 1.321 122 M CA -0.317 55.184 55.300 0.336 0.000 1.097 122 M CB 0.184 32.978 32.600 0.323 0.000 1.713 122 M HN 0.434 nan 8.290 nan 0.000 0.455 123 I N 8.145 128.840 120.570 0.209 0.000 2.664 123 I HA 0.099 4.269 4.170 0.000 0.000 0.284 123 I C -1.968 174.208 176.117 0.099 0.000 1.154 123 I CA -1.948 59.436 61.300 0.140 0.000 1.402 123 I CB -0.491 37.581 38.000 0.120 0.000 1.395 123 I HN 0.462 nan 8.210 nan 0.000 0.545 124 P HA 0.075 nan 4.420 nan 0.000 0.266 124 P C 1.045 178.350 177.300 0.009 0.000 1.195 124 P CA 0.065 63.174 63.100 0.015 0.000 0.768 124 P CB 0.427 32.125 31.700 -0.003 0.000 0.838 125 T N 0.504 115.049 114.554 -0.016 0.000 2.737 125 T HA -0.180 4.170 4.350 0.000 0.000 0.269 125 T C 1.703 176.399 174.700 -0.006 0.000 1.040 125 T CA 2.201 64.296 62.100 -0.008 0.000 1.142 125 T CB -0.644 68.209 68.868 -0.024 0.000 0.861 125 T HN 0.611 nan 8.240 nan 0.000 0.456 126 S N 1.330 117.021 115.700 -0.014 0.000 2.481 126 S HA 0.002 4.472 4.470 0.000 0.000 0.231 126 S C 1.363 175.963 174.600 -0.001 0.000 0.996 126 S CA 0.480 58.674 58.200 -0.010 0.000 0.942 126 S CB -0.204 62.987 63.200 -0.016 0.000 0.768 126 S HN 0.617 nan 8.310 nan 0.000 0.520 127 E N 0.717 120.921 120.200 0.005 0.000 2.499 127 E HA 0.330 4.680 4.350 0.000 0.000 0.199 127 E C -0.616 175.998 176.600 0.022 0.000 1.016 127 E CA -0.304 56.103 56.400 0.012 0.000 0.933 127 E CB 0.273 29.982 29.700 0.014 0.000 1.050 127 E HN 0.497 nan 8.360 nan 0.000 0.462 128 L N 2.145 123.382 121.223 0.022 0.000 2.416 128 L HA 0.138 4.478 4.340 0.000 0.000 0.272 128 L C 0.542 177.426 176.870 0.024 0.000 1.161 128 L CA 0.075 54.933 54.840 0.030 0.000 0.845 128 L CB 0.461 42.537 42.059 0.028 0.000 1.119 128 L HN -0.084 nan 8.230 nan 0.000 0.464 129 K N 3.771 124.188 120.400 0.028 0.000 2.174 129 K HA 0.305 4.625 4.320 0.000 0.000 0.275 129 K C -2.281 174.330 176.600 0.018 0.000 1.015 129 K CA -1.887 54.413 56.287 0.022 0.000 0.933 129 K CB 0.286 32.801 32.500 0.024 0.000 1.025 129 K HN 0.262 nan 8.250 nan 0.000 0.463 130 P HA -0.198 nan 4.420 nan 0.000 0.255 130 P C 0.649 177.954 177.300 0.009 0.000 1.141 130 P CA 1.503 64.608 63.100 0.009 0.000 0.767 130 P CB -0.036 31.668 31.700 0.007 0.000 0.726 131 G N 2.064 110.868 108.800 0.006 0.000 2.175 131 G HA2 -0.231 3.729 3.960 0.000 0.000 0.244 131 G HA3 -0.231 3.729 3.960 0.000 0.000 0.244 131 G C 0.119 175.022 174.900 0.004 0.000 0.982 131 G CA -0.334 44.768 45.100 0.003 0.000 0.641 131 G HN 0.541 nan 8.290 nan 0.000 0.527 132 E N -0.156 120.052 120.200 0.014 0.000 2.373 132 E HA 0.488 4.838 4.350 0.000 0.000 0.263 132 E C 0.356 176.959 176.600 0.005 0.000 1.073 132 E CA -0.479 55.935 56.400 0.024 0.000 0.894 132 E CB 0.854 30.582 29.700 0.048 0.000 1.008 132 E HN 0.300 nan 8.360 nan 0.000 0.420 133 L N 3.150 124.365 121.223 -0.013 0.000 2.278 133 L HA 0.237 4.577 4.340 0.000 0.000 0.287 133 L C 0.761 177.626 176.870 -0.007 0.000 1.072 133 L CA -0.228 54.578 54.840 -0.056 0.000 0.819 133 L CB 0.383 42.326 42.059 -0.194 0.000 1.176 133 L HN 0.342 nan 8.230 nan 0.000 0.435 134 R N 4.107 124.609 120.500 0.003 0.000 2.523 134 R HA 0.002 4.342 4.340 0.000 0.000 0.281 134 R C 0.756 177.090 176.300 0.057 0.000 0.969 134 R CA 0.411 56.530 56.100 0.031 0.000 1.093 134 R CB 0.175 30.489 30.300 0.024 0.000 0.917 134 R HN 0.765 nan 8.270 nan 0.000 0.408 135 L N 2.279 123.565 121.223 0.105 0.000 4.982 135 L HA -0.351 3.989 4.340 0.000 0.000 0.402 135 L C 0.789 177.767 176.870 0.180 0.000 0.863 135 L CA 0.877 55.824 54.840 0.178 0.000 1.876 135 L CB -1.228 40.950 42.059 0.200 0.000 1.554 135 L HN 0.713 nan 8.230 nan 0.000 0.603 136 L N -0.822 120.486 121.223 0.141 0.000 2.537 136 L HA 0.204 4.544 4.340 0.000 0.000 0.224 136 L C 1.120 178.201 176.870 0.351 0.000 1.065 136 L CA 0.065 55.019 54.840 0.191 0.000 0.860 136 L CB 0.222 42.262 42.059 -0.031 0.000 1.086 136 L HN 0.111 nan 8.230 nan 0.000 0.482 137 E N 1.716 122.083 120.200 0.278 0.000 2.331 137 E HA 0.285 4.635 4.350 0.000 0.000 0.272 137 E C -0.363 176.389 176.600 0.253 0.000 1.036 137 E CA -0.051 56.530 56.400 0.302 0.000 0.864 137 E CB 2.124 31.948 29.700 0.206 0.000 1.035 137 E HN -0.057 nan 8.360 nan 0.000 0.408 138 V N -0.918 119.133 119.914 0.230 0.000 2.919 138 V HA 0.271 4.391 4.120 0.000 0.000 0.316 138 V C 0.803 177.025 176.094 0.212 0.000 1.077 138 V CA -0.782 61.669 62.300 0.252 0.000 0.977 138 V CB 1.744 33.743 31.823 0.293 0.000 1.039 138 V HN 0.551 nan 8.190 nan 0.000 0.441 139 D N 1.815 122.360 120.400 0.242 0.000 2.097 139 D HA -0.105 4.535 4.640 0.000 0.000 0.197 139 D C 0.318 176.722 176.300 0.173 0.000 0.984 139 D CA 1.242 55.353 54.000 0.186 0.000 0.826 139 D CB -0.527 40.383 40.800 0.183 0.000 0.973 139 D HN 0.581 nan 8.370 nan 0.000 0.460 140 N N 0.903 119.752 118.700 0.247 0.000 2.511 140 N HA 0.270 5.010 4.740 0.000 0.000 0.249 140 N C -0.323 175.348 175.510 0.268 0.000 0.971 140 N CA -0.395 52.773 53.050 0.197 0.000 0.938 140 N CB 1.665 40.264 38.487 0.185 0.000 1.131 140 N HN 0.126 nan 8.380 nan 0.000 0.505 141 R N 0.099 120.671 120.500 0.119 0.000 2.652 141 R HA 0.406 4.746 4.340 0.000 0.000 0.271 141 R C 0.016 176.365 176.300 0.082 0.000 1.129 141 R CA -0.496 55.636 56.100 0.054 0.000 1.200 141 R CB 0.697 30.947 30.300 -0.084 0.000 1.146 141 R HN 0.161 nan 8.270 nan 0.000 0.581 142 V N 2.679 122.568 119.914 -0.042 0.000 2.270 142 V HA 0.131 4.251 4.120 0.000 0.000 0.263 142 V C -0.197 175.836 176.094 -0.101 0.000 1.066 142 V CA -0.534 61.752 62.300 -0.024 0.000 0.857 142 V CB 0.918 32.570 31.823 -0.284 0.000 1.099 142 V HN 0.410 nan 8.190 nan 0.000 0.476 143 V N 6.876 126.568 119.914 -0.370 0.000 2.555 143 V HA 0.370 4.490 4.120 0.000 0.000 0.286 143 V C 0.092 176.168 176.094 -0.030 0.000 1.044 143 V CA 0.100 62.069 62.300 -0.551 0.000 1.026 143 V CB 0.973 31.837 31.823 -1.598 0.000 0.981 143 V HN 0.605 nan 8.190 nan 0.000 0.480 144 L N 6.555 127.732 121.223 -0.076 0.000 2.424 144 L HA 0.551 4.891 4.340 0.000 0.000 0.258 144 L C -2.617 174.063 176.870 -0.316 0.000 0.995 144 L CA -1.903 52.789 54.840 -0.247 0.000 0.821 144 L CB 3.306 45.291 42.059 -0.123 0.000 1.383 144 L HN 0.394 nan 8.230 nan 0.000 0.410 145 P HA 0.152 nan 4.420 nan 0.000 0.281 145 P C -0.778 176.449 177.300 -0.122 0.000 1.252 145 P CA -0.475 62.481 63.100 -0.239 0.000 0.778 145 P CB 0.889 32.438 31.700 -0.252 0.000 0.895 146 M N 0.608 120.180 119.600 -0.045 0.000 2.232 146 M HA 0.202 4.682 4.480 0.000 0.000 0.321 146 M C 0.286 176.572 176.300 -0.023 0.000 1.101 146 M CA 0.377 55.661 55.300 -0.026 0.000 1.181 146 M CB -0.187 32.414 32.600 0.002 0.000 1.432 146 M HN 0.401 nan 8.290 nan 0.000 0.457 147 E N -0.593 119.592 120.200 -0.025 0.000 2.722 147 E HA -0.193 4.157 4.350 0.000 0.000 0.265 147 E C -1.109 175.481 176.600 -0.017 0.000 1.081 147 E CA 0.899 57.289 56.400 -0.017 0.000 0.781 147 E CB -1.438 28.262 29.700 -0.001 0.000 1.372 147 E HN 0.718 nan 8.360 nan 0.000 0.423 148 M N -0.283 119.297 119.600 -0.033 0.000 2.518 148 M HA 0.254 4.734 4.480 0.000 0.000 0.300 148 M C -0.117 176.159 176.300 -0.041 0.000 1.175 148 M CA -0.636 54.646 55.300 -0.030 0.000 0.890 148 M CB 2.166 34.746 32.600 -0.033 0.000 1.710 148 M HN -0.225 nan 8.290 nan 0.000 0.453 149 T N 3.767 118.303 114.554 -0.029 0.000 2.738 149 T HA 0.445 4.795 4.350 0.000 0.000 0.293 149 T C -0.056 174.621 174.700 -0.039 0.000 0.913 149 T CA 0.066 62.147 62.100 -0.033 0.000 1.103 149 T CB -0.544 68.311 68.868 -0.022 0.000 0.880 149 T HN 0.345 nan 8.240 nan 0.000 0.526 150 I N 2.827 123.365 120.570 -0.054 0.000 2.498 150 I HA 0.466 4.636 4.170 0.000 0.000 0.301 150 I C 0.634 176.710 176.117 -0.068 0.000 0.984 150 I CA -1.043 60.218 61.300 -0.065 0.000 1.204 150 I CB 1.543 39.491 38.000 -0.086 0.000 1.362 150 I HN 0.322 nan 8.210 nan 0.000 0.471 151 R N 5.926 126.378 120.500 -0.079 0.000 2.255 151 R HA 0.448 4.788 4.340 0.000 0.000 0.326 151 R C -1.165 175.049 176.300 -0.144 0.000 0.986 151 R CA -0.673 55.371 56.100 -0.094 0.000 0.847 151 R CB 0.882 31.134 30.300 -0.080 0.000 1.111 151 R HN 0.512 nan 8.270 nan 0.000 0.452 152 M N 6.146 125.645 119.600 -0.168 0.000 2.129 152 M HA 0.326 4.806 4.480 0.000 0.000 0.348 152 M C -0.810 175.332 176.300 -0.263 0.000 1.116 152 M CA -0.593 54.536 55.300 -0.283 0.000 1.022 152 M CB 1.294 33.678 32.600 -0.360 0.000 1.599 152 M HN 0.560 nan 8.290 nan 0.000 0.449 153 L N 3.892 124.945 121.223 -0.283 0.000 2.329 153 L HA 0.745 5.085 4.340 0.000 0.000 0.279 153 L C -0.679 176.025 176.870 -0.276 0.000 1.014 153 L CA -0.847 53.861 54.840 -0.220 0.000 0.814 153 L CB 2.005 43.962 42.059 -0.169 0.000 1.257 153 L HN 0.331 nan 8.230 nan 0.000 0.424 154 V N 1.817 121.605 119.914 -0.210 0.000 2.709 154 V HA 0.714 4.834 4.120 0.000 0.000 0.308 154 V C -0.332 175.698 176.094 -0.107 0.000 1.062 154 V CA -0.351 61.827 62.300 -0.204 0.000 0.901 154 V CB 1.916 33.645 31.823 -0.157 0.000 1.003 154 V HN 0.851 nan 8.190 nan 0.000 0.425 155 S N 2.156 117.799 115.700 -0.095 0.000 2.757 155 S HA 0.830 5.300 4.470 0.000 0.000 0.285 155 S C -1.247 173.299 174.600 -0.090 0.000 1.196 155 S CA -0.112 58.044 58.200 -0.074 0.000 0.856 155 S CB 2.083 65.227 63.200 -0.093 0.000 1.212 155 S HN 0.976 nan 8.310 nan 0.000 0.516 156 S N -0.458 115.174 115.700 -0.113 0.000 2.564 156 S HA 0.548 5.018 4.470 0.000 0.000 0.274 156 S C -0.980 173.504 174.600 -0.193 0.000 1.124 156 S CA -0.433 57.665 58.200 -0.171 0.000 0.869 156 S CB 1.728 64.910 63.200 -0.030 0.000 1.105 156 S HN 0.686 nan 8.310 nan 0.000 0.472 157 E N 1.116 121.147 120.200 -0.282 0.000 2.538 157 E HA 0.155 4.505 4.350 0.000 0.000 0.207 157 E C -0.561 175.983 176.600 -0.093 0.000 1.002 157 E CA 0.116 56.426 56.400 -0.150 0.000 0.952 157 E CB 0.527 30.180 29.700 -0.078 0.000 1.031 157 E HN 0.736 nan 8.360 nan 0.000 0.476 158 D N -0.806 119.533 120.400 -0.103 0.000 2.954 158 D HA 0.024 4.664 4.640 0.000 0.000 0.137 158 D C 0.663 176.907 176.300 -0.093 0.000 1.293 158 D CA -0.238 53.711 54.000 -0.085 0.000 1.560 158 D CB -0.224 40.514 40.800 -0.103 0.000 1.654 158 D HN -0.075 nan 8.370 nan 0.000 0.193 159 V N -0.352 119.482 119.914 -0.134 0.000 3.441 159 V HA 0.463 4.583 4.120 0.000 0.000 0.300 159 V C 0.466 176.397 176.094 -0.271 0.000 1.062 159 V CA -1.132 61.048 62.300 -0.199 0.000 1.064 159 V CB 0.088 31.771 31.823 -0.233 0.000 1.197 159 V HN 0.359 nan 8.190 nan 0.000 0.451 160 L N 2.408 123.474 121.223 -0.262 0.000 2.456 160 L HA 0.392 4.732 4.340 0.000 0.000 0.272 160 L C 0.518 177.110 176.870 -0.465 0.000 1.189 160 L CA 0.331 55.038 54.840 -0.221 0.000 0.846 160 L CB -0.225 41.757 42.059 -0.129 0.000 1.111 160 L HN 0.793 nan 8.230 nan 0.000 0.475 161 H N 0.696 119.761 119.070 -0.009 0.000 2.960 161 H HA 0.531 5.087 4.556 0.000 0.000 0.303 161 H C -1.077 174.383 175.328 0.219 0.000 1.412 161 H CA -0.806 55.285 56.048 0.071 0.000 1.227 161 H CB 2.158 31.844 29.762 -0.126 0.000 1.912 161 H HN 0.466 nan 8.280 nan 0.000 0.583 162 S N -0.003 116.021 115.700 0.540 0.000 2.566 162 S HA 0.216 4.686 4.470 0.000 0.000 0.273 162 S C -2.040 172.876 174.600 0.526 0.000 1.157 162 S CA -0.687 57.779 58.200 0.444 0.000 0.938 162 S CB 0.853 64.204 63.200 0.250 0.000 1.087 162 S HN 0.517 nan 8.310 nan 0.000 0.474 163 W N 5.423 126.792 121.300 0.115 0.000 2.342 163 W HA 0.685 5.345 4.660 0.000 0.000 0.310 163 W C -0.282 176.157 176.519 -0.134 0.000 1.128 163 W CA -0.031 57.165 57.345 -0.248 0.000 1.322 163 W CB 0.752 29.940 29.460 -0.454 0.000 1.251 163 W HN 0.861 nan 8.180 nan 0.000 0.439 164 A N 4.546 127.123 122.820 -0.405 0.000 2.386 164 A HA 0.817 5.137 4.320 0.000 0.000 0.311 164 A C -1.767 175.498 177.584 -0.533 0.000 1.068 164 A CA -0.734 51.114 52.037 -0.316 0.000 0.743 164 A CB 1.778 20.710 19.000 -0.114 0.000 1.258 164 A HN 0.402 nan 8.150 nan 0.000 0.429 165 V N 4.085 123.761 119.914 -0.397 0.000 2.516 165 V HA 0.235 4.355 4.120 0.000 0.000 0.271 165 V C -2.082 173.918 176.094 -0.156 0.000 0.992 165 V CA -0.820 61.288 62.300 -0.321 0.000 0.857 165 V CB 1.388 32.960 31.823 -0.419 0.000 1.047 165 V HN 0.750 nan 8.190 nan 0.000 0.455 166 P HA -0.157 nan 4.420 nan 0.000 0.216 166 P C 1.674 178.951 177.300 -0.039 0.000 1.154 166 P CA 1.753 64.833 63.100 -0.032 0.000 0.865 166 P CB 0.220 31.929 31.700 0.015 0.000 0.789 167 S N -1.145 114.544 115.700 -0.019 0.000 2.469 167 S HA -0.068 4.402 4.470 0.000 0.000 0.238 167 S C 1.578 176.092 174.600 -0.143 0.000 0.998 167 S CA 0.969 59.147 58.200 -0.037 0.000 0.957 167 S CB -0.849 62.384 63.200 0.054 0.000 0.764 167 S HN 0.160 nan 8.310 nan 0.000 0.514 168 L N 0.445 121.574 121.223 -0.156 0.000 2.693 168 L HA 0.353 4.693 4.340 0.000 0.000 0.235 168 L C 1.359 178.152 176.870 -0.128 0.000 1.127 168 L CA 0.132 54.872 54.840 -0.166 0.000 0.914 168 L CB 0.047 42.007 42.059 -0.165 0.000 1.193 168 L HN 0.440 nan 8.230 nan 0.000 0.502 169 G N 1.319 110.045 108.800 -0.125 0.000 2.225 169 G HA2 -0.257 3.703 3.960 0.000 0.000 0.264 169 G HA3 -0.257 3.703 3.960 0.000 0.000 0.264 169 G C -0.206 174.647 174.900 -0.079 0.000 1.060 169 G CA -0.048 44.978 45.100 -0.123 0.000 0.833 169 G HN 0.215 nan 8.290 nan 0.000 0.498 170 L N -0.700 120.483 121.223 -0.066 0.000 2.346 170 L HA 0.824 5.164 4.340 0.000 0.000 0.276 170 L C 0.249 177.109 176.870 -0.017 0.000 1.006 170 L CA -0.912 53.917 54.840 -0.017 0.000 0.817 170 L CB 2.362 44.435 42.059 0.023 0.000 1.272 170 L HN 0.152 nan 8.230 nan 0.000 0.421 171 K N 1.765 122.185 120.400 0.034 0.000 2.670 171 K HA 0.359 4.679 4.320 0.000 0.000 0.274 171 K C -1.625 175.028 176.600 0.089 0.000 1.068 171 K CA -0.238 56.082 56.287 0.056 0.000 0.967 171 K CB 1.661 34.183 32.500 0.037 0.000 1.297 171 K HN 0.566 nan 8.250 nan 0.000 0.477 172 T N 2.820 117.464 114.554 0.149 0.000 2.809 172 T HA 0.223 4.573 4.350 0.000 0.000 0.284 172 T C -0.907 173.882 174.700 0.148 0.000 0.992 172 T CA -0.650 61.521 62.100 0.118 0.000 0.957 172 T CB 1.093 70.020 68.868 0.099 0.000 0.942 172 T HN 0.419 nan 8.240 nan 0.000 0.439 173 D N 2.502 122.968 120.400 0.109 0.000 2.400 173 D HA 0.389 5.029 4.640 0.000 0.000 0.238 173 D C 0.000 176.377 176.300 0.128 0.000 1.157 173 D CA 0.055 54.131 54.000 0.127 0.000 0.889 173 D CB 0.669 41.513 40.800 0.074 0.000 1.199 173 D HN 0.627 nan 8.370 nan 0.000 0.436 174 A N 2.570 125.496 122.820 0.176 0.000 2.277 174 A HA 0.535 4.855 4.320 0.000 0.000 0.318 174 A C -0.320 177.310 177.584 0.077 0.000 1.339 174 A CA -0.577 51.550 52.037 0.149 0.000 0.875 174 A CB -0.027 19.148 19.000 0.292 0.000 1.158 174 A HN 0.466 nan 8.150 nan 0.000 0.514 175 I N 4.761 125.344 120.570 0.022 0.000 2.406 175 I HA 0.362 4.532 4.170 0.000 0.000 0.290 175 I C -2.117 173.983 176.117 -0.029 0.000 0.999 175 I CA -2.348 58.947 61.300 -0.007 0.000 1.124 175 I CB 2.540 40.534 38.000 -0.010 0.000 1.289 175 I HN 0.434 nan 8.210 nan 0.000 0.441 176 P HA 0.086 nan 4.420 nan 0.000 0.268 176 P C 0.722 177.997 177.300 -0.042 0.000 1.204 176 P CA 0.476 63.545 63.100 -0.050 0.000 0.768 176 P CB 1.005 32.673 31.700 -0.054 0.000 0.842 177 G N 1.499 110.274 108.800 -0.042 0.000 2.176 177 G HA2 -0.224 3.736 3.960 0.000 0.000 0.253 177 G HA3 -0.224 3.736 3.960 0.000 0.000 0.253 177 G C 0.229 175.108 174.900 -0.034 0.000 0.979 177 G CA 0.044 45.123 45.100 -0.035 0.000 0.641 177 G HN 0.823 nan 8.290 nan 0.000 0.530 178 R N -0.741 119.737 120.500 -0.037 0.000 2.771 178 R HA 0.713 5.053 4.340 0.000 0.000 0.274 178 R C -1.748 174.526 176.300 -0.043 0.000 0.987 178 R CA -1.055 55.024 56.100 -0.035 0.000 0.908 178 R CB 1.269 31.552 30.300 -0.028 0.000 1.213 178 R HN 0.350 nan 8.270 nan 0.000 0.468 179 L N 3.698 124.894 121.223 -0.045 0.000 2.384 179 L HA 0.436 4.776 4.340 0.000 0.000 0.261 179 L C -1.345 175.491 176.870 -0.056 0.000 1.024 179 L CA -0.493 54.312 54.840 -0.057 0.000 0.899 179 L CB 0.938 42.962 42.059 -0.058 0.000 1.243 179 L HN 0.519 nan 8.230 nan 0.000 0.449 180 N N 3.018 121.684 118.700 -0.058 0.000 2.499 180 N HA 0.271 5.011 4.740 0.000 0.000 0.281 180 N C -0.661 174.806 175.510 -0.071 0.000 1.098 180 N CA -0.143 52.876 53.050 -0.051 0.000 0.979 180 N CB 1.565 40.033 38.487 -0.031 0.000 1.121 180 N HN 0.593 nan 8.380 nan 0.000 0.466 181 Q N 0.446 120.209 119.800 -0.061 0.000 2.266 181 Q HA 0.550 4.890 4.340 0.000 0.000 0.261 181 Q C -0.946 175.018 176.000 -0.060 0.000 0.985 181 Q CA -0.475 55.285 55.803 -0.072 0.000 0.873 181 Q CB 1.360 30.061 28.738 -0.062 0.000 1.306 181 Q HN 0.575 nan 8.270 nan 0.000 0.447 182 T N 0.565 115.078 114.554 -0.069 0.000 2.821 182 T HA 0.543 4.893 4.350 0.000 0.000 0.306 182 T C -1.459 173.212 174.700 -0.050 0.000 1.313 182 T CA -0.358 61.717 62.100 -0.043 0.000 1.012 182 T CB 1.641 70.505 68.868 -0.005 0.000 1.298 182 T HN 0.745 nan 8.240 nan 0.000 0.502 183 T N 1.246 115.779 114.554 -0.035 0.000 2.856 183 T HA 0.789 5.139 4.350 0.000 0.000 0.283 183 T C -0.782 173.903 174.700 -0.025 0.000 1.008 183 T CA -0.810 61.267 62.100 -0.038 0.000 0.997 183 T CB 1.388 70.233 68.868 -0.038 0.000 0.992 183 T HN 0.645 nan 8.240 nan 0.000 0.454 184 L N 2.839 124.044 121.223 -0.030 0.000 2.370 184 L HA 0.847 5.187 4.340 0.000 0.000 0.266 184 L C -1.316 175.526 176.870 -0.047 0.000 1.002 184 L CA -1.054 53.773 54.840 -0.023 0.000 0.818 184 L CB 2.106 44.170 42.059 0.007 0.000 1.325 184 L HN 0.779 nan 8.230 nan 0.000 0.418 185 M N 4.451 124.013 119.600 -0.063 0.000 2.457 185 M HA 0.146 4.626 4.480 0.000 0.000 0.186 185 M C -1.504 174.739 176.300 -0.095 0.000 0.962 185 M CA -0.021 55.238 55.300 -0.069 0.000 0.909 185 M CB 1.350 33.916 32.600 -0.056 0.000 2.798 185 M HN 0.632 nan 8.290 nan 0.000 0.412 186 S N 1.245 116.881 115.700 -0.108 0.000 2.537 186 S HA 0.475 4.945 4.470 0.000 0.000 0.275 186 S C 0.919 175.464 174.600 -0.093 0.000 1.272 186 S CA -0.098 58.011 58.200 -0.150 0.000 1.050 186 S CB 1.010 64.105 63.200 -0.175 0.000 0.961 186 S HN 0.672 nan 8.310 nan 0.000 0.496 187 S N 3.992 119.635 115.700 -0.094 0.000 2.527 187 S HA 0.203 4.673 4.470 0.000 0.000 0.222 187 S C 0.604 175.192 174.600 -0.019 0.000 0.985 187 S CA 0.346 58.518 58.200 -0.047 0.000 0.921 187 S CB -0.016 63.160 63.200 -0.040 0.000 0.772 187 S HN 0.639 nan 8.310 nan 0.000 0.529 188 R N 0.792 121.285 120.500 -0.011 0.000 2.837 188 R HA 0.430 4.770 4.340 0.000 0.000 0.271 188 R C -3.040 173.324 176.300 0.107 0.000 0.993 188 R CA -2.124 54.007 56.100 0.053 0.000 0.931 188 R CB 1.382 31.738 30.300 0.094 0.000 1.206 188 R HN 0.036 nan 8.270 nan 0.000 0.474 189 P HA 0.429 nan 4.420 nan 0.000 0.278 189 P C -0.160 177.212 177.300 0.119 0.000 1.266 189 P CA -0.006 63.142 63.100 0.081 0.000 0.807 189 P CB 1.400 33.103 31.700 0.005 0.000 1.094 190 G N -0.690 108.117 108.800 0.012 0.000 2.320 190 G HA2 0.171 4.131 3.960 0.000 0.000 0.274 190 G HA3 0.171 4.131 3.960 0.000 0.000 0.274 190 G C -2.020 172.626 174.900 -0.422 0.000 1.324 190 G CA -0.819 44.158 45.100 -0.206 0.000 0.957 190 G HN 0.488 nan 8.290 nan 0.000 0.481 191 L N 0.254 121.073 121.223 -0.672 0.000 2.313 191 L HA 0.663 5.003 4.340 0.000 0.000 0.283 191 L C -1.154 175.154 176.870 -0.936 0.000 1.013 191 L CA -0.765 53.705 54.840 -0.618 0.000 0.816 191 L CB 1.689 43.557 42.059 -0.318 0.000 1.236 191 L HN 0.546 nan 8.230 nan 0.000 0.419 192 Y N 2.056 122.240 120.300 -0.193 0.000 2.331 192 Y HA 0.475 5.025 4.550 0.000 0.000 0.334 192 Y C -0.533 175.257 175.900 -0.182 0.000 0.960 192 Y CA -0.677 57.368 58.100 -0.091 0.000 1.130 192 Y CB 1.284 39.694 38.460 -0.083 0.000 1.164 192 Y HN 0.340 nan 8.280 nan 0.000 0.458 193 Y N 1.148 121.464 120.300 0.027 0.000 2.403 193 Y HA 0.819 5.369 4.550 0.000 0.000 0.323 193 Y C 0.788 176.638 175.900 -0.084 0.000 1.226 193 Y CA -0.797 57.282 58.100 -0.035 0.000 1.235 193 Y CB 2.076 40.523 38.460 -0.022 0.000 1.248 193 Y HN 0.706 nan 8.280 nan 0.000 0.489 194 G N 0.527 109.350 108.800 0.039 0.000 2.623 194 G HA2 0.594 4.554 3.960 0.000 0.000 0.290 194 G HA3 0.594 4.554 3.960 0.000 0.000 0.290 194 G C -2.145 172.731 174.900 -0.041 0.000 1.437 194 G CA -0.982 44.063 45.100 -0.092 0.000 0.798 194 G HN 0.466 nan 8.290 nan 0.000 0.488 195 Q N -0.911 118.868 119.800 -0.035 0.000 2.379 195 Q HA 0.437 4.777 4.340 0.000 0.000 0.278 195 Q C -0.533 175.540 176.000 0.122 0.000 1.068 195 Q CA -0.806 55.032 55.803 0.059 0.000 0.816 195 Q CB 2.932 31.681 28.738 0.018 0.000 1.387 195 Q HN 0.797 nan 8.270 nan 0.000 0.413 196 C N 1.309 120.778 119.300 0.282 0.000 2.437 196 C HA 0.057 4.517 4.460 0.000 0.000 0.399 196 C C 0.616 175.772 174.990 0.278 0.000 1.478 196 C CA 0.524 59.805 59.018 0.438 0.000 1.538 196 C CB -0.765 27.234 27.740 0.431 0.000 2.506 196 C HN 0.758 nan 8.230 nan 0.000 0.603 197 S N 3.611 119.514 115.700 0.340 0.000 2.525 197 S HA 0.335 4.805 4.470 0.000 0.000 0.242 197 S C -0.590 174.163 174.600 0.255 0.000 1.164 197 S CA -0.096 58.258 58.200 0.257 0.000 1.154 197 S CB -0.231 63.060 63.200 0.152 0.000 0.875 197 S HN 0.865 nan 8.310 nan 0.000 0.482 198 E N 1.238 121.636 120.200 0.329 0.000 2.406 198 E HA 0.273 4.623 4.350 0.000 0.000 0.297 198 E C -0.886 175.610 176.600 -0.174 0.000 0.917 198 E CA -0.372 56.079 56.400 0.085 0.000 0.795 198 E CB 0.944 30.674 29.700 0.050 0.000 1.285 198 E HN 0.296 nan 8.360 nan 0.000 0.400 199 I N 4.711 124.937 120.570 -0.573 0.000 2.919 199 I HA -0.095 4.075 4.170 0.000 0.000 0.299 199 I C 0.452 176.309 176.117 -0.433 0.000 1.221 199 I CA 0.826 61.563 61.300 -0.939 0.000 1.424 199 I CB 0.091 37.804 38.000 -0.478 0.000 1.358 199 I HN 0.858 nan 8.210 nan 0.000 0.551 200 C N 4.625 123.765 119.300 -0.266 0.000 3.722 200 C HA 0.766 5.226 4.460 0.000 0.000 0.279 200 C C 0.523 175.685 174.990 0.285 0.000 1.819 200 C CA 0.035 59.004 59.018 -0.082 0.000 1.744 200 C CB -0.955 26.652 27.740 -0.221 0.000 3.247 200 C HN 1.239 nan 8.230 nan 0.000 0.549 201 G N 1.320 110.269 108.800 0.249 0.000 2.352 201 G HA2 0.074 4.034 3.960 0.000 0.000 0.324 201 G HA3 0.074 4.034 3.960 0.000 0.000 0.324 201 G C 0.516 175.458 174.900 0.069 0.000 1.249 201 G CA 0.009 45.303 45.100 0.324 0.000 1.053 201 G HN 0.565 nan 8.290 nan 0.000 0.492 202 S N 0.410 116.043 115.700 -0.112 0.000 2.432 202 S HA -0.199 4.271 4.470 0.000 0.000 0.243 202 S C 1.334 175.556 174.600 -0.629 0.000 1.069 202 S CA 2.083 60.014 58.200 -0.447 0.000 1.047 202 S CB -0.225 62.669 63.200 -0.510 0.000 0.854 202 S HN 0.655 nan 8.310 nan 0.000 0.474 203 N N -0.559 117.428 118.700 -1.188 0.000 2.451 203 N HA 0.129 4.869 4.740 0.000 0.000 0.271 203 N C 0.509 175.853 175.510 -0.276 0.000 1.410 203 N CA -0.058 52.620 53.050 -0.621 0.000 0.884 203 N CB 0.395 38.607 38.487 -0.458 0.000 1.332 203 N HN 0.424 nan 8.380 nan 0.000 0.498 204 H N 1.348 120.264 119.070 -0.257 0.000 2.394 204 H HA -0.036 4.520 4.556 0.000 0.000 0.297 204 H C 1.228 176.463 175.328 -0.154 0.000 1.113 204 H CA 2.238 58.260 56.048 -0.044 0.000 1.277 204 H CB 0.209 29.945 29.762 -0.044 0.000 1.370 204 H HN 0.009 nan 8.280 nan 0.000 0.506 205 S N -0.898 114.409 115.700 -0.655 0.000 2.522 205 S HA 0.034 4.504 4.470 0.000 0.000 0.227 205 S C 0.319 174.471 174.600 -0.747 0.000 0.986 205 S CA 0.458 58.117 58.200 -0.902 0.000 0.929 205 S CB 0.052 62.497 63.200 -1.259 0.000 0.769 205 S HN 0.435 nan 8.310 nan 0.000 0.529 206 F N 1.853 121.796 119.950 -0.012 0.000 2.831 206 F HA 0.440 4.967 4.527 0.000 0.000 0.355 206 F C 0.233 176.122 175.800 0.148 0.000 1.341 206 F CA -0.673 57.363 58.000 0.060 0.000 1.201 206 F CB -0.029 38.993 39.000 0.036 0.000 1.058 206 F HN 0.077 nan 8.300 nan 0.000 0.514 207 M N 0.333 120.099 119.600 0.276 0.000 3.093 207 M HA 0.433 4.913 4.480 0.000 0.000 0.336 207 M C -3.300 173.276 176.300 0.459 0.000 1.637 207 M CA -1.546 53.941 55.300 0.312 0.000 0.543 207 M CB 0.692 33.381 32.600 0.148 0.000 1.571 207 M HN -0.250 nan 8.290 nan 0.000 0.431 208 P HA 0.527 nan 4.420 nan 0.000 0.289 208 P C -0.727 176.782 177.300 0.347 0.000 1.299 208 P CA -0.183 63.122 63.100 0.343 0.000 0.766 208 P CB 1.467 33.331 31.700 0.274 0.000 1.226 209 I N -0.602 120.035 120.570 0.112 0.000 2.478 209 I HA 0.271 4.441 4.170 0.000 0.000 0.287 209 I C -0.730 175.310 176.117 -0.128 0.000 1.042 209 I CA -0.835 60.420 61.300 -0.076 0.000 1.067 209 I CB 2.186 39.881 38.000 -0.508 0.000 1.233 209 I HN -0.056 nan 8.210 nan 0.000 0.431 210 V N 6.900 126.734 119.914 -0.133 0.000 2.444 210 V HA 0.468 4.588 4.120 0.000 0.000 0.294 210 V C -0.122 175.821 176.094 -0.251 0.000 1.022 210 V CA -0.594 61.489 62.300 -0.361 0.000 0.850 210 V CB 1.876 33.439 31.823 -0.434 0.000 0.992 210 V HN 0.465 nan 8.190 nan 0.000 0.426 211 L N 3.924 125.000 121.223 -0.246 0.000 2.289 211 L HA 0.607 4.947 4.340 0.000 0.000 0.285 211 L C 0.118 176.899 176.870 -0.148 0.000 1.049 211 L CA -0.287 54.480 54.840 -0.122 0.000 0.804 211 L CB 1.707 43.764 42.059 -0.005 0.000 1.195 211 L HN 0.703 nan 8.230 nan 0.000 0.428 212 E N 4.005 124.116 120.200 -0.149 0.000 2.114 212 E HA 0.331 4.681 4.350 0.000 0.000 0.266 212 E C -1.394 175.140 176.600 -0.110 0.000 0.896 212 E CA -0.683 55.617 56.400 -0.167 0.000 0.750 212 E CB 1.167 30.726 29.700 -0.235 0.000 1.121 212 E HN 0.380 nan 8.360 nan 0.000 0.413 213 L N 6.454 127.652 121.223 -0.042 0.000 2.277 213 L HA 0.393 4.733 4.340 0.000 0.000 0.284 213 L C -0.165 176.690 176.870 -0.025 0.000 1.028 213 L CA -0.564 54.276 54.840 0.001 0.000 0.835 213 L CB 0.665 42.794 42.059 0.117 0.000 1.215 213 L HN 0.467 nan 8.230 nan 0.000 0.425 214 V N 2.706 122.602 119.914 -0.030 0.000 3.158 214 V HA 0.759 4.879 4.120 0.000 0.000 0.311 214 V C -2.687 173.434 176.094 0.044 0.000 1.181 214 V CA -2.590 59.690 62.300 -0.033 0.000 1.054 214 V CB 1.976 33.768 31.823 -0.051 0.000 1.085 214 V HN 0.417 nan 8.190 nan 0.000 0.446 215 P HA 0.211 nan 4.420 nan 0.000 0.272 215 P C 0.740 178.183 177.300 0.238 0.000 1.223 215 P CA -0.257 62.938 63.100 0.158 0.000 0.784 215 P CB 0.587 32.414 31.700 0.211 0.000 0.923 216 L N 2.983 124.321 121.223 0.191 0.000 2.034 216 L HA -0.265 4.075 4.340 0.000 0.000 0.217 216 L C 1.900 178.939 176.870 0.281 0.000 1.077 216 L CA 2.152 57.138 54.840 0.244 0.000 0.769 216 L CB -0.977 41.185 42.059 0.171 0.000 0.890 216 L HN 0.275 nan 8.230 nan 0.000 0.435 217 K N -1.206 119.319 120.400 0.207 0.000 2.097 217 K HA -0.186 4.134 4.320 0.000 0.000 0.206 217 K C 2.171 178.824 176.600 0.088 0.000 1.049 217 K CA 1.917 58.267 56.287 0.105 0.000 0.933 217 K CB -0.564 31.951 32.500 0.024 0.000 0.717 217 K HN 0.476 nan 8.250 nan 0.000 0.442 218 Y N -0.687 119.685 120.300 0.121 0.000 2.373 218 Y HA -0.151 4.399 4.550 0.000 0.000 0.293 218 Y C 2.103 178.120 175.900 0.195 0.000 1.129 218 Y CA 0.744 58.918 58.100 0.124 0.000 1.226 218 Y CB -0.275 38.241 38.460 0.093 0.000 1.000 218 Y HN 0.013 nan 8.280 nan 0.000 0.549 219 F N 1.259 121.356 119.950 0.246 0.000 2.146 219 F HA -0.151 4.376 4.527 0.000 0.000 0.298 219 F C 1.917 177.878 175.800 0.268 0.000 1.096 219 F CA 1.636 59.780 58.000 0.240 0.000 1.275 219 F CB -0.335 38.773 39.000 0.179 0.000 1.008 219 F HN 0.000 nan 8.300 nan 0.000 0.480 220 E N 0.416 120.640 120.200 0.041 0.000 2.051 220 E HA -0.232 4.118 4.350 0.000 0.000 0.192 220 E C 2.127 178.650 176.600 -0.129 0.000 0.991 220 E CA 1.688 58.015 56.400 -0.122 0.000 0.799 220 E CB -0.218 29.473 29.700 -0.016 0.000 0.748 220 E HN 0.409 nan 8.360 nan 0.000 0.449 221 K N -0.022 120.354 120.400 -0.041 0.000 2.103 221 K HA -0.200 4.120 4.320 0.000 0.000 0.207 221 K C 1.822 178.395 176.600 -0.045 0.000 1.048 221 K CA 1.400 57.656 56.287 -0.051 0.000 0.930 221 K CB -0.240 32.232 32.500 -0.046 0.000 0.716 221 K HN 0.251 nan 8.250 nan 0.000 0.444 222 W N 1.661 122.867 121.300 -0.158 0.000 2.355 222 W HA -0.174 4.486 4.660 0.000 0.000 0.309 222 W C 2.105 178.465 176.519 -0.265 0.000 1.206 222 W CA 1.623 58.867 57.345 -0.168 0.000 1.284 222 W CB -0.377 29.016 29.460 -0.112 0.000 1.145 222 W HN -0.116 nan 8.180 nan 0.000 0.502 223 S N 0.717 116.149 115.700 -0.446 0.000 2.359 223 S HA -0.281 4.189 4.470 0.000 0.000 0.223 223 S C 2.046 176.342 174.600 -0.507 0.000 1.039 223 S CA 2.027 59.832 58.200 -0.659 0.000 1.042 223 S CB -1.219 61.653 63.200 -0.547 0.000 0.915 223 S HN 0.442 nan 8.310 nan 0.000 0.439 224 A N 1.573 124.194 122.820 -0.332 0.000 1.883 224 A HA -0.134 4.186 4.320 0.000 0.000 0.217 224 A C 2.308 179.738 177.584 -0.257 0.000 1.186 224 A CA 2.174 54.069 52.037 -0.238 0.000 0.624 224 A CB -0.979 17.920 19.000 -0.168 0.000 0.822 224 A HN 0.657 nan 8.150 nan 0.000 0.444 225 S N -2.210 113.313 115.700 -0.295 0.000 2.555 225 S HA 0.050 4.520 4.470 0.000 0.000 0.230 225 S C 1.419 175.811 174.600 -0.346 0.000 0.978 225 S CA 1.399 59.442 58.200 -0.261 0.000 0.934 225 S CB -0.159 62.917 63.200 -0.206 0.000 0.766 225 S HN 0.357 nan 8.310 nan 0.000 0.533 226 M N 0.709 120.003 119.600 -0.511 0.000 2.337 226 M HA 0.496 4.976 4.480 0.000 0.000 0.256 226 M C 0.333 176.431 176.300 -0.337 0.000 1.075 226 M CA -0.158 54.795 55.300 -0.578 0.000 1.024 226 M CB -0.121 31.782 32.600 -1.160 0.000 1.429 226 M HN 0.258 nan 8.290 nan 0.000 0.497 227 L N 0.000 121.069 121.223 -0.256 0.000 2.949 227 L HA 0.000 4.340 4.340 0.000 0.000 0.249 227 L CA 0.000 54.757 54.840 -0.139 0.000 0.813 227 L CB 0.000 41.991 42.059 -0.113 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502