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 3abl_1_O 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 0.000 177.504 177.584 -0.133 0.000 1.274 2 A CA 0.000 51.920 52.037 -0.194 0.000 0.836 2 A CB 0.000 18.871 19.000 -0.215 0.000 0.831 3 Y N -0.670 119.613 120.300 -0.028 0.000 2.621 3 Y HA 0.870 5.420 4.550 -0.000 0.000 0.334 3 Y C -2.730 173.154 175.900 -0.026 0.000 1.074 3 Y CA -3.267 54.814 58.100 -0.031 0.000 1.149 3 Y CB -0.182 38.266 38.460 -0.020 0.000 1.302 3 Y HN 0.432 nan 8.280 nan 0.000 0.501 4 P HA 0.128 nan 4.420 nan 0.000 0.267 4 P C -0.390 176.971 177.300 0.101 0.000 1.200 4 P CA 0.249 63.393 63.100 0.074 0.000 0.772 4 P CB 0.284 32.023 31.700 0.065 0.000 0.855 5 M N -1.792 117.821 119.600 0.021 0.000 2.576 5 M HA -0.278 4.202 4.480 -0.000 0.000 0.200 5 M C 0.184 176.489 176.300 0.007 0.000 0.487 5 M CA 0.811 56.123 55.300 0.020 0.000 0.553 5 M CB -1.512 31.121 32.600 0.055 0.000 2.042 5 M HN 0.529 nan 8.290 nan 0.000 0.758 6 Q N 0.666 120.384 119.800 -0.137 0.000 2.352 6 Q HA 0.281 4.621 4.340 -0.000 0.000 0.260 6 Q C 0.811 176.735 176.000 -0.128 0.000 0.976 6 Q CA -0.086 55.569 55.803 -0.247 0.000 0.881 6 Q CB 0.800 29.112 28.738 -0.710 0.000 1.235 6 Q HN 0.594 nan 8.270 nan 0.000 0.419 7 L N 2.131 123.322 121.223 -0.054 0.000 2.425 7 L HA 0.347 4.687 4.340 -0.000 0.000 0.215 7 L C 1.018 177.827 176.870 -0.100 0.000 1.065 7 L CA 0.453 55.265 54.840 -0.046 0.000 0.842 7 L CB 0.226 42.296 42.059 0.019 0.000 1.033 7 L HN 0.737 nan 8.230 nan 0.000 0.474 8 G N -1.141 107.600 108.800 -0.098 0.000 3.217 8 G HA2 0.437 4.397 3.960 -0.000 0.000 0.213 8 G HA3 0.437 4.397 3.960 -0.000 0.000 0.213 8 G C -1.058 173.706 174.900 -0.227 0.000 1.294 8 G CA -0.627 44.370 45.100 -0.172 0.000 0.987 8 G HN -0.181 nan 8.290 nan 0.000 0.584 9 F N 1.041 120.955 119.950 -0.060 0.000 2.459 9 F HA 0.209 4.736 4.527 -0.000 0.000 0.346 9 F C 1.397 177.188 175.800 -0.015 0.000 1.128 9 F CA -0.082 57.878 58.000 -0.067 0.000 1.268 9 F CB 0.740 39.696 39.000 -0.072 0.000 1.161 9 F HN 0.227 nan 8.300 nan 0.000 0.583 10 Q N 1.991 121.907 119.800 0.193 0.000 2.304 10 Q HA -0.063 4.277 4.340 -0.000 0.000 0.301 10 Q C -0.669 175.437 176.000 0.177 0.000 1.063 10 Q CA -0.186 55.721 55.803 0.173 0.000 0.947 10 Q CB 0.157 28.975 28.738 0.133 0.000 1.201 10 Q HN 0.448 nan 8.270 nan 0.000 0.389 11 D N 1.147 121.657 120.400 0.184 0.000 2.548 11 D HA 0.052 4.692 4.640 -0.000 0.000 0.231 11 D C -0.319 176.021 176.300 0.066 0.000 1.142 11 D CA 0.414 54.487 54.000 0.122 0.000 0.866 11 D CB 0.451 41.324 40.800 0.121 0.000 1.190 11 D HN 0.576 nan 8.370 nan 0.000 0.469 12 A N 2.171 124.996 122.820 0.009 0.000 2.440 12 A HA 0.323 4.643 4.320 -0.000 0.000 0.251 12 A C 0.991 178.539 177.584 -0.061 0.000 1.089 12 A CA -0.085 51.921 52.037 -0.052 0.000 0.779 12 A CB 0.421 19.370 19.000 -0.085 0.000 1.022 12 A HN 0.547 nan 8.150 nan 0.000 0.492 13 T N 0.773 115.248 114.554 -0.131 0.000 3.003 13 T HA 0.212 4.562 4.350 -0.000 0.000 0.261 13 T C 0.558 175.125 174.700 -0.221 0.000 1.003 13 T CA 0.686 62.648 62.100 -0.229 0.000 0.917 13 T CB -0.171 68.408 68.868 -0.482 0.000 1.084 13 T HN 0.963 nan 8.240 nan 0.000 0.522 14 S N 0.401 116.005 115.700 -0.159 0.000 2.599 14 S HA 0.556 5.026 4.470 -0.000 0.000 0.294 14 S C -2.586 171.965 174.600 -0.081 0.000 1.094 14 S CA -1.474 56.654 58.200 -0.119 0.000 0.931 14 S CB 2.296 65.425 63.200 -0.119 0.000 1.093 14 S HN -0.267 nan 8.310 nan 0.000 0.488 15 P HA -0.099 nan 4.420 nan 0.000 0.215 15 P C 1.406 178.686 177.300 -0.033 0.000 1.157 15 P CA 0.961 64.043 63.100 -0.030 0.000 0.874 15 P CB -0.014 31.672 31.700 -0.023 0.000 0.790 16 I N -1.696 118.845 120.570 -0.049 0.000 2.226 16 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 16 I C 2.200 178.268 176.117 -0.082 0.000 1.100 16 I CA 1.682 62.949 61.300 -0.056 0.000 1.374 16 I CB -1.261 36.702 38.000 -0.061 0.000 1.057 16 I HN 0.049 nan 8.210 nan 0.000 0.413 17 M N 1.176 120.712 119.600 -0.107 0.000 2.159 17 M HA -0.187 4.293 4.480 -0.000 0.000 0.263 17 M C 2.035 178.238 176.300 -0.163 0.000 1.063 17 M CA 1.730 56.936 55.300 -0.157 0.000 1.110 17 M CB -0.471 32.033 32.600 -0.160 0.000 1.374 17 M HN 0.163 nan 8.290 nan 0.000 0.411 18 E N -0.555 119.578 120.200 -0.112 0.000 2.085 18 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 18 E C 1.991 178.524 176.600 -0.110 0.000 0.994 18 E CA 1.494 57.820 56.400 -0.123 0.000 0.801 18 E CB -0.238 29.453 29.700 -0.015 0.000 0.743 18 E HN 0.519 nan 8.360 nan 0.000 0.453 19 E N 0.964 121.162 120.200 -0.002 0.000 2.085 19 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 19 E C 1.958 178.593 176.600 0.058 0.000 0.994 19 E CA 0.882 57.327 56.400 0.075 0.000 0.801 19 E CB -0.146 29.575 29.700 0.034 0.000 0.743 19 E HN 0.194 nan 8.360 nan 0.000 0.453 20 L N -0.167 121.036 121.223 -0.033 0.000 2.131 20 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 20 L C 2.307 179.158 176.870 -0.033 0.000 1.092 20 L CA 0.647 55.478 54.840 -0.016 0.000 0.759 20 L CB -0.335 41.618 42.059 -0.177 0.000 0.903 20 L HN 0.205 nan 8.230 nan 0.000 0.435 21 L N -1.331 119.784 121.223 -0.180 0.000 2.027 21 L HA -0.206 4.134 4.340 -0.000 0.000 0.206 21 L C 2.767 179.613 176.870 -0.040 0.000 1.074 21 L CA 0.976 55.720 54.840 -0.160 0.000 0.745 21 L CB -0.845 41.047 42.059 -0.278 0.000 0.898 21 L HN 0.349 nan 8.230 nan 0.000 0.433 22 H N -1.010 118.132 119.070 0.121 0.000 2.389 22 H HA -0.177 4.379 4.556 -0.000 0.000 0.299 22 H C 2.059 177.479 175.328 0.154 0.000 1.081 22 H CA 1.622 57.742 56.048 0.119 0.000 1.345 22 H CB -0.463 29.349 29.762 0.084 0.000 1.393 22 H HN 0.310 nan 8.280 nan 0.000 0.520 23 F N 1.373 121.423 119.950 0.167 0.000 2.075 23 F HA -0.226 4.301 4.527 0.000 0.000 0.297 23 F C 2.951 178.874 175.800 0.204 0.000 1.113 23 F CA 1.715 59.810 58.000 0.158 0.000 1.218 23 F CB -0.379 38.682 39.000 0.102 0.000 0.984 23 F HN 0.183 nan 8.300 nan 0.000 0.472 24 H N 0.203 119.270 119.070 -0.006 0.000 2.319 24 H HA -0.203 4.353 4.556 0.000 0.000 0.297 24 H C 1.643 176.934 175.328 -0.061 0.000 1.097 24 H CA 2.217 58.223 56.048 -0.070 0.000 1.285 24 H CB -0.436 29.470 29.762 0.240 0.000 1.368 24 H HN 0.293 nan 8.280 nan 0.000 0.495 25 D N -0.542 119.835 120.400 -0.038 0.000 2.123 25 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 25 D C 2.184 178.426 176.300 -0.096 0.000 0.992 25 D CA 1.531 55.496 54.000 -0.057 0.000 0.833 25 D CB -0.653 40.219 40.800 0.121 0.000 0.954 25 D HN 0.589 nan 8.370 nan 0.000 0.455 26 H N 0.356 119.328 119.070 -0.164 0.000 2.290 26 H HA -0.086 4.470 4.556 -0.000 0.000 0.298 26 H C 1.813 176.982 175.328 -0.266 0.000 1.087 26 H CA 2.600 58.553 56.048 -0.160 0.000 1.291 26 H CB -0.372 29.316 29.762 -0.125 0.000 1.369 26 H HN -0.039 nan 8.280 nan 0.000 0.492 27 T N 1.120 115.352 114.554 -0.537 0.000 2.746 27 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 27 T C 2.028 176.450 174.700 -0.463 0.000 1.039 27 T CA 1.248 62.999 62.100 -0.581 0.000 1.142 27 T CB -0.477 67.994 68.868 -0.662 0.000 0.866 27 T HN 0.196 nan 8.240 nan 0.000 0.444 28 L N 0.936 121.836 121.223 -0.537 0.000 2.083 28 L HA 0.066 4.406 4.340 -0.000 0.000 0.209 28 L C 2.325 179.011 176.870 -0.306 0.000 1.083 28 L CA 1.610 56.128 54.840 -0.536 0.000 0.752 28 L CB -0.708 40.966 42.059 -0.642 0.000 0.899 28 L HN 0.268 nan 8.230 nan 0.000 0.433 29 M N -1.186 118.331 119.600 -0.139 0.000 2.080 29 M HA -0.257 4.223 4.480 -0.000 0.000 0.260 29 M C 2.244 178.533 176.300 -0.017 0.000 1.068 29 M CA 2.068 57.386 55.300 0.029 0.000 1.109 29 M CB -0.197 32.397 32.600 -0.009 0.000 1.342 29 M HN 0.309 nan 8.290 nan 0.000 0.405 30 I N -0.476 120.002 120.570 -0.154 0.000 2.163 30 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 30 I C 2.278 178.340 176.117 -0.093 0.000 1.085 30 I CA 1.264 62.480 61.300 -0.139 0.000 1.347 30 I CB -0.556 37.303 38.000 -0.234 0.000 1.044 30 I HN 0.161 nan 8.210 nan 0.000 0.408 31 V N 0.683 120.503 119.914 -0.157 0.000 2.287 31 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 31 V C 2.252 178.305 176.094 -0.068 0.000 1.053 31 V CA 2.096 64.300 62.300 -0.161 0.000 1.027 31 V CB -0.674 30.971 31.823 -0.297 0.000 0.646 31 V HN 0.279 nan 8.190 nan 0.000 0.447 32 F N -1.121 118.784 119.950 -0.074 0.000 2.043 32 F HA -0.265 4.262 4.527 0.000 0.000 0.297 32 F C 2.347 178.121 175.800 -0.044 0.000 1.121 32 F CA 1.282 59.250 58.000 -0.054 0.000 1.199 32 F CB -0.414 38.551 39.000 -0.058 0.000 0.968 32 F HN 0.126 nan 8.300 nan 0.000 0.478 33 L N 0.457 121.782 121.223 0.169 0.000 2.013 33 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 33 L C 2.127 179.031 176.870 0.057 0.000 1.073 33 L CA 1.804 56.689 54.840 0.076 0.000 0.753 33 L CB -1.003 41.078 42.059 0.035 0.000 0.890 33 L HN 0.147 nan 8.230 nan 0.000 0.432 34 I N -1.531 119.063 120.570 0.039 0.000 2.286 34 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 34 I C 2.292 178.429 176.117 0.034 0.000 1.104 34 I CA 1.049 62.364 61.300 0.025 0.000 1.397 34 I CB -0.264 37.735 38.000 -0.001 0.000 1.072 34 I HN 0.188 nan 8.210 nan 0.000 0.417 35 S N 0.495 116.222 115.700 0.044 0.000 2.368 35 S HA -0.189 4.281 4.470 -0.000 0.000 0.224 35 S C 2.147 176.789 174.600 0.070 0.000 1.029 35 S CA 1.519 59.748 58.200 0.050 0.000 0.988 35 S CB -0.635 62.605 63.200 0.065 0.000 0.838 35 S HN 0.597 nan 8.310 nan 0.000 0.462 36 S N 2.174 117.928 115.700 0.090 0.000 2.383 36 S HA -0.014 4.456 4.470 -0.000 0.000 0.227 36 S C 1.868 176.529 174.600 0.101 0.000 1.026 36 S CA 0.815 59.065 58.200 0.083 0.000 0.981 36 S CB -0.669 62.568 63.200 0.060 0.000 0.818 36 S HN 0.283 nan 8.310 nan 0.000 0.472 37 L N 1.759 123.036 121.223 0.090 0.000 2.013 37 L HA -0.032 4.308 4.340 -0.000 0.000 0.212 37 L C 2.558 179.500 176.870 0.121 0.000 1.073 37 L CA 1.682 56.596 54.840 0.123 0.000 0.753 37 L CB -0.735 41.376 42.059 0.086 0.000 0.890 37 L HN 0.270 nan 8.230 nan 0.000 0.432 38 V N -0.659 119.292 119.914 0.062 0.000 2.343 38 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 38 V C 2.432 178.541 176.094 0.026 0.000 1.051 38 V CA 1.721 64.035 62.300 0.023 0.000 1.036 38 V CB -0.623 31.195 31.823 -0.008 0.000 0.654 38 V HN 0.539 nan 8.190 nan 0.000 0.451 39 L N -0.549 120.706 121.223 0.053 0.000 2.083 39 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 39 L C 2.272 179.180 176.870 0.063 0.000 1.083 39 L CA 2.147 57.015 54.840 0.048 0.000 0.752 39 L CB -0.833 41.263 42.059 0.061 0.000 0.899 39 L HN 0.478 nan 8.230 nan 0.000 0.433 40 Y N -0.074 120.225 120.300 -0.001 0.000 2.220 40 Y HA -0.137 4.413 4.550 -0.000 0.000 0.291 40 Y C 2.250 178.151 175.900 0.002 0.000 1.129 40 Y CA 1.819 59.919 58.100 0.000 0.000 1.161 40 Y CB -0.262 38.200 38.460 0.002 0.000 0.997 40 Y HN 0.206 nan 8.280 nan 0.000 0.522 41 I N -0.221 120.239 120.570 -0.184 0.000 2.286 41 I HA -0.316 3.854 4.170 -0.000 0.000 0.248 41 I C 2.283 178.273 176.117 -0.211 0.000 1.115 41 I CA 1.478 62.634 61.300 -0.240 0.000 1.392 41 I CB -0.484 37.480 38.000 -0.061 0.000 1.065 41 I HN 0.236 nan 8.210 nan 0.000 0.418 42 I N 0.941 121.431 120.570 -0.134 0.000 2.163 42 I HA -0.347 3.822 4.170 -0.000 0.000 0.243 42 I C 2.845 178.882 176.117 -0.133 0.000 1.085 42 I CA 2.020 63.256 61.300 -0.106 0.000 1.347 42 I CB -0.363 37.599 38.000 -0.064 0.000 1.044 42 I HN 0.346 nan 8.210 nan 0.000 0.408 43 S N 0.969 116.569 115.700 -0.168 0.000 2.368 43 S HA -0.203 4.267 4.470 -0.000 0.000 0.225 43 S C 2.007 176.483 174.600 -0.206 0.000 1.030 43 S CA 0.986 59.094 58.200 -0.152 0.000 0.999 43 S CB -0.875 62.264 63.200 -0.103 0.000 0.844 43 S HN 0.347 nan 8.310 nan 0.000 0.459 44 L N 1.524 122.524 121.223 -0.371 0.000 1.970 44 L HA -0.029 4.311 4.340 -0.000 0.000 0.212 44 L C 2.533 179.308 176.870 -0.158 0.000 1.071 44 L CA 2.030 56.680 54.840 -0.317 0.000 0.751 44 L CB -0.770 41.002 42.059 -0.479 0.000 0.889 44 L HN 0.227 nan 8.230 nan 0.000 0.432 45 M N -1.114 118.404 119.600 -0.137 0.000 2.260 45 M HA -0.196 4.284 4.480 -0.000 0.000 0.261 45 M C 2.057 178.323 176.300 -0.056 0.000 1.066 45 M CA 1.568 56.824 55.300 -0.074 0.000 1.082 45 M CB -1.096 31.465 32.600 -0.066 0.000 1.388 45 M HN 0.333 nan 8.290 nan 0.000 0.419 46 L N -0.760 120.422 121.223 -0.067 0.000 2.616 46 L HA 0.055 4.395 4.340 -0.000 0.000 0.229 46 L C 1.073 177.921 176.870 -0.036 0.000 1.110 46 L CA 0.352 55.165 54.840 -0.046 0.000 0.884 46 L CB -0.155 41.876 42.059 -0.046 0.000 1.115 46 L HN 0.285 nan 8.230 nan 0.000 0.481 47 T N -4.241 110.288 114.554 -0.041 0.000 3.248 47 T HA 0.149 4.499 4.350 -0.000 0.000 0.271 47 T C 0.328 175.019 174.700 -0.015 0.000 1.005 47 T CA -0.234 61.850 62.100 -0.026 0.000 0.902 47 T CB 0.195 69.046 68.868 -0.029 0.000 1.102 47 T HN 0.013 nan 8.240 nan 0.000 0.548 48 T N 0.298 114.845 114.554 -0.012 0.000 2.912 48 T HA 0.422 4.772 4.350 -0.000 0.000 0.299 48 T C 0.330 175.031 174.700 0.001 0.000 1.052 48 T CA -0.748 61.350 62.100 -0.003 0.000 0.996 48 T CB 1.402 70.270 68.868 0.000 0.000 1.070 48 T HN -0.193 nan 8.240 nan 0.000 0.465 49 K N 2.744 123.146 120.400 0.004 0.000 2.486 49 K HA 0.270 4.590 4.320 -0.000 0.000 0.194 49 K C 0.730 177.336 176.600 0.010 0.000 1.033 49 K CA 0.173 56.464 56.287 0.006 0.000 1.004 49 K CB -0.385 32.118 32.500 0.005 0.000 0.798 49 K HN 0.573 nan 8.250 nan 0.000 0.495 50 L N 1.319 122.549 121.223 0.013 0.000 2.436 50 L HA 0.112 4.452 4.340 -0.000 0.000 0.265 50 L C 0.694 177.582 176.870 0.030 0.000 1.168 50 L CA -0.058 54.793 54.840 0.018 0.000 0.815 50 L CB 0.894 42.964 42.059 0.019 0.000 1.109 50 L HN 0.090 nan 8.230 nan 0.000 0.462 51 T N -1.803 112.776 114.554 0.042 0.000 2.900 51 T HA 0.421 4.771 4.350 -0.000 0.000 0.303 51 T C -0.989 173.787 174.700 0.126 0.000 1.142 51 T CA -0.737 61.403 62.100 0.067 0.000 1.007 51 T CB 1.682 70.579 68.868 0.047 0.000 1.156 51 T HN 0.771 nan 8.240 nan 0.000 0.490 52 H N 0.992 120.065 119.070 0.005 0.000 3.221 52 H HA 0.381 4.937 4.556 0.000 0.000 0.324 52 H C 0.014 175.347 175.328 0.008 0.000 1.212 52 H CA -0.456 55.596 56.048 0.006 0.000 1.624 52 H CB 1.110 30.877 29.762 0.008 0.000 1.899 52 H HN 0.923 nan 8.280 nan 0.000 0.538 53 T N 0.450 115.104 114.554 0.167 0.000 3.043 53 T HA 0.132 4.482 4.350 -0.000 0.000 0.272 53 T C 0.886 175.602 174.700 0.027 0.000 0.990 53 T CA 0.243 62.364 62.100 0.035 0.000 0.897 53 T CB 0.181 69.072 68.868 0.038 0.000 1.111 53 T HN 0.404 nan 8.240 nan 0.000 0.529 54 S N 1.736 117.498 115.700 0.105 0.000 2.617 54 S HA 0.344 4.814 4.470 -0.000 0.000 0.259 54 S C 0.279 174.870 174.600 -0.015 0.000 1.301 54 S CA -0.491 57.752 58.200 0.072 0.000 0.984 54 S CB -0.156 63.130 63.200 0.143 0.000 0.954 54 S HN 0.280 nan 8.310 nan 0.000 0.572 55 T N 2.204 116.761 114.554 0.006 0.000 2.908 55 T HA 0.178 4.528 4.350 -0.000 0.000 0.301 55 T C -0.026 174.655 174.700 -0.033 0.000 1.019 55 T CA 0.614 62.704 62.100 -0.016 0.000 1.152 55 T CB -0.435 68.436 68.868 0.005 0.000 0.966 55 T HN 0.478 nan 8.240 nan 0.000 0.540 56 M N 2.751 122.310 119.600 -0.067 0.000 2.294 56 M HA 0.302 4.782 4.480 -0.000 0.000 0.335 56 M C -0.185 176.103 176.300 -0.021 0.000 1.079 56 M CA -0.820 54.440 55.300 -0.066 0.000 0.982 56 M CB 1.764 34.286 32.600 -0.130 0.000 1.651 56 M HN 0.503 nan 8.290 nan 0.000 0.437 57 D N 1.606 122.001 120.400 -0.008 0.000 2.348 57 D HA 0.371 5.011 4.640 -0.000 0.000 0.253 57 D C 0.440 176.719 176.300 -0.035 0.000 1.161 57 D CA 0.178 54.169 54.000 -0.015 0.000 0.876 57 D CB 1.297 42.090 40.800 -0.012 0.000 1.160 57 D HN 0.697 nan 8.370 nan 0.000 0.459 58 A N 3.427 126.226 122.820 -0.036 0.000 2.220 58 A HA -0.026 4.294 4.320 -0.000 0.000 0.211 58 A C 1.591 179.097 177.584 -0.130 0.000 1.176 58 A CA 0.114 52.111 52.037 -0.066 0.000 0.834 58 A CB -0.126 18.879 19.000 0.009 0.000 0.868 58 A HN 0.595 nan 8.150 nan 0.000 0.488 59 Q N 0.753 120.499 119.800 -0.091 0.000 2.387 59 Q HA 0.012 4.352 4.340 -0.000 0.000 0.211 59 Q C 0.569 176.498 176.000 -0.118 0.000 0.952 59 Q CA 1.497 57.246 55.803 -0.090 0.000 0.957 59 Q CB -0.260 28.448 28.738 -0.050 0.000 1.002 59 Q HN 0.720 nan 8.270 nan 0.000 0.502 60 E N -2.396 117.703 120.200 -0.169 0.000 2.564 60 E HA 0.062 4.412 4.350 -0.000 0.000 0.203 60 E C 1.410 177.846 176.600 -0.273 0.000 0.867 60 E CA 0.387 56.685 56.400 -0.170 0.000 1.250 60 E CB -0.568 29.060 29.700 -0.120 0.000 1.215 60 E HN 0.072 nan 8.360 nan 0.000 0.566 61 V N 1.629 121.299 119.914 -0.406 0.000 2.719 61 V HA -0.123 3.997 4.120 -0.000 0.000 0.252 61 V C 1.598 177.010 176.094 -1.136 0.000 1.065 61 V CA 1.715 63.607 62.300 -0.681 0.000 1.086 61 V CB -0.176 31.217 31.823 -0.716 0.000 0.700 61 V HN 0.248 nan 8.190 nan 0.000 0.467 62 E N -0.473 119.183 120.200 -0.906 0.000 2.204 62 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 62 E C 2.103 178.463 176.600 -0.400 0.000 0.989 62 E CA 1.631 57.552 56.400 -0.798 0.000 0.824 62 E CB -0.228 29.312 29.700 -0.267 0.000 0.756 62 E HN 0.619 nan 8.360 nan 0.000 0.477 63 T N 1.677 116.065 114.554 -0.276 0.000 2.674 63 T HA -0.152 4.198 4.350 -0.000 0.000 0.265 63 T C 2.057 176.694 174.700 -0.106 0.000 1.039 63 T CA 1.076 63.094 62.100 -0.137 0.000 1.150 63 T CB -0.224 68.581 68.868 -0.106 0.000 0.864 63 T HN 0.094 nan 8.240 nan 0.000 0.427 64 I N 0.551 121.024 120.570 -0.161 0.000 2.179 64 I HA -0.150 4.020 4.170 -0.000 0.000 0.242 64 I C 2.197 178.365 176.117 0.086 0.000 1.088 64 I CA 1.315 62.589 61.300 -0.044 0.000 1.357 64 I CB -0.416 37.557 38.000 -0.045 0.000 1.051 64 I HN 0.521 nan 8.210 nan 0.000 0.409 65 W N 0.012 121.318 121.300 0.010 0.000 3.377 65 W HA 0.218 4.878 4.660 -0.000 0.000 0.277 65 W C 1.389 177.914 176.519 0.009 0.000 1.311 65 W CA -0.007 57.344 57.345 0.010 0.000 1.703 65 W CB -1.497 27.968 29.460 0.009 0.000 1.095 65 W HN -0.194 nan 8.180 nan 0.000 0.715 66 T N 0.448 115.150 114.554 0.247 0.000 3.114 66 T HA 0.080 4.430 4.350 -0.000 0.000 0.240 66 T C 1.830 176.592 174.700 0.103 0.000 0.983 66 T CA 0.682 62.886 62.100 0.172 0.000 1.151 66 T CB 0.056 69.001 68.868 0.129 0.000 0.974 66 T HN -0.094 nan 8.240 nan 0.000 0.442 67 I N 1.834 122.447 120.570 0.072 0.000 2.226 67 I HA -0.074 4.096 4.170 -0.000 0.000 0.245 67 I C 2.256 178.408 176.117 0.059 0.000 1.100 67 I CA 1.221 62.552 61.300 0.052 0.000 1.374 67 I CB -1.119 36.899 38.000 0.030 0.000 1.057 67 I HN 0.227 nan 8.210 nan 0.000 0.413 68 L N 0.960 122.228 121.223 0.074 0.000 1.989 68 L HA -0.131 4.209 4.340 -0.000 0.000 0.211 68 L C -0.215 176.695 176.870 0.067 0.000 1.071 68 L CA 2.523 57.406 54.840 0.071 0.000 0.749 68 L CB -2.045 40.067 42.059 0.088 0.000 0.890 68 L HN 0.128 nan 8.230 nan 0.000 0.431 69 P HA -0.174 nan 4.420 nan 0.000 0.215 69 P C 1.509 178.841 177.300 0.055 0.000 1.153 69 P CA 1.866 65.003 63.100 0.061 0.000 0.853 69 P CB -0.101 31.640 31.700 0.067 0.000 0.788 70 A N -0.538 122.317 122.820 0.058 0.000 1.883 70 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 70 A C 2.239 179.853 177.584 0.050 0.000 1.186 70 A CA 1.716 53.783 52.037 0.051 0.000 0.624 70 A CB -1.738 17.290 19.000 0.048 0.000 0.822 70 A HN 0.112 nan 8.150 nan 0.000 0.444 71 I N -0.379 120.221 120.570 0.049 0.000 2.208 71 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 71 I C 2.321 178.470 176.117 0.054 0.000 1.097 71 I CA 1.382 62.711 61.300 0.048 0.000 1.363 71 I CB -0.286 37.741 38.000 0.044 0.000 1.051 71 I HN 0.340 nan 8.210 nan 0.000 0.413 72 I N 0.322 120.921 120.570 0.048 0.000 2.179 72 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 72 I C 2.420 178.568 176.117 0.051 0.000 1.088 72 I CA 1.448 62.772 61.300 0.041 0.000 1.357 72 I CB -0.300 37.715 38.000 0.025 0.000 1.051 72 I HN 0.203 nan 8.210 nan 0.000 0.409 73 L N 0.245 121.500 121.223 0.053 0.000 2.079 73 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 73 L C 2.455 179.377 176.870 0.087 0.000 1.081 73 L CA 1.509 56.389 54.840 0.066 0.000 0.752 73 L CB -0.439 41.654 42.059 0.057 0.000 0.896 73 L HN 0.242 nan 8.230 nan 0.000 0.433 74 I N -1.121 119.496 120.570 0.078 0.000 2.500 74 I HA -0.228 3.942 4.170 -0.000 0.000 0.252 74 I C 2.067 178.250 176.117 0.110 0.000 1.142 74 I CA 0.512 61.860 61.300 0.081 0.000 1.451 74 I CB -0.054 37.983 38.000 0.061 0.000 1.093 74 I HN 0.154 nan 8.210 nan 0.000 0.430 75 L N 0.206 121.501 121.223 0.121 0.000 2.275 75 L HA -0.122 4.218 4.340 -0.000 0.000 0.215 75 L C 2.191 179.245 176.870 0.307 0.000 1.119 75 L CA 1.764 56.712 54.840 0.179 0.000 0.790 75 L CB -0.724 41.429 42.059 0.156 0.000 0.919 75 L HN 0.227 nan 8.230 nan 0.000 0.443 76 I N -1.377 119.340 120.570 0.246 0.000 2.339 76 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 76 I C 2.531 178.860 176.117 0.352 0.000 1.096 76 I CA 0.848 62.354 61.300 0.343 0.000 1.408 76 I CB -0.404 37.723 38.000 0.213 0.000 1.092 76 I HN 0.125 nan 8.210 nan 0.000 0.423 77 A N 1.032 123.977 122.820 0.208 0.000 1.908 77 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 77 A C 2.183 179.828 177.584 0.103 0.000 1.181 77 A CA 1.535 53.655 52.037 0.138 0.000 0.627 77 A CB -0.774 18.284 19.000 0.097 0.000 0.818 77 A HN 0.267 nan 8.150 nan 0.000 0.445 78 L N 0.297 121.584 121.223 0.107 0.000 1.956 78 L HA -0.132 4.208 4.340 -0.000 0.000 0.216 78 L C -0.139 176.758 176.870 0.045 0.000 1.073 78 L CA 2.706 57.585 54.840 0.066 0.000 0.762 78 L CB -1.745 40.350 42.059 0.060 0.000 0.889 78 L HN 0.295 nan 8.230 nan 0.000 0.433 79 P HA -0.111 nan 4.420 nan 0.000 0.221 79 P C 1.893 179.103 177.300 -0.149 0.000 1.150 79 P CA 1.405 64.524 63.100 0.033 0.000 0.800 79 P CB 0.082 31.860 31.700 0.130 0.000 0.787 80 S N -0.469 115.076 115.700 -0.258 0.000 2.368 80 S HA -0.073 4.397 4.470 -0.000 0.000 0.225 80 S C 1.977 176.384 174.600 -0.322 0.000 1.030 80 S CA 0.824 58.586 58.200 -0.730 0.000 0.999 80 S CB -0.812 62.157 63.200 -0.386 0.000 0.844 80 S HN 0.033 nan 8.310 nan 0.000 0.459 81 L N 0.831 121.991 121.223 -0.106 0.000 2.162 81 L HA 0.099 4.439 4.340 -0.000 0.000 0.205 81 L C 2.816 179.745 176.870 0.099 0.000 1.086 81 L CA 0.929 55.788 54.840 0.032 0.000 0.778 81 L CB -0.509 41.614 42.059 0.106 0.000 0.928 81 L HN 0.350 nan 8.230 nan 0.000 0.446 82 R N 1.184 121.698 120.500 0.024 0.000 2.096 82 R HA -0.223 4.117 4.340 -0.000 0.000 0.240 82 R C 2.210 178.521 176.300 0.018 0.000 1.139 82 R CA 1.923 58.040 56.100 0.029 0.000 0.952 82 R CB -0.377 29.920 30.300 -0.006 0.000 0.854 82 R HN 0.285 nan 8.270 nan 0.000 0.436 83 I N 0.859 121.390 120.570 -0.066 0.000 2.226 83 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 83 I C 2.490 178.553 176.117 -0.090 0.000 1.100 83 I CA 0.808 62.053 61.300 -0.091 0.000 1.374 83 I CB -0.373 37.525 38.000 -0.172 0.000 1.057 83 I HN 0.248 nan 8.210 nan 0.000 0.413 84 L N 0.287 121.439 121.223 -0.118 0.000 1.997 84 L HA -0.292 4.048 4.340 -0.000 0.000 0.216 84 L C 2.455 179.201 176.870 -0.206 0.000 1.074 84 L CA 2.152 56.888 54.840 -0.173 0.000 0.763 84 L CB -0.668 41.261 42.059 -0.217 0.000 0.890 84 L HN 0.131 nan 8.230 nan 0.000 0.434 85 Y N -1.445 118.816 120.300 -0.065 0.000 2.263 85 Y HA -0.162 4.388 4.550 -0.000 0.000 0.292 85 Y C 2.472 178.345 175.900 -0.044 0.000 1.130 85 Y CA 1.469 59.540 58.100 -0.048 0.000 1.179 85 Y CB -0.300 38.135 38.460 -0.041 0.000 0.998 85 Y HN 0.153 nan 8.280 nan 0.000 0.532 86 M N -0.823 118.825 119.600 0.080 0.000 2.082 86 M HA -0.347 4.133 4.480 -0.000 0.000 0.258 86 M C 2.159 178.454 176.300 -0.009 0.000 1.069 86 M CA 1.878 57.194 55.300 0.026 0.000 1.102 86 M CB -0.436 32.167 32.600 0.005 0.000 1.336 86 M HN 0.320 nan 8.290 nan 0.000 0.404 87 M N -0.724 118.851 119.600 -0.042 0.000 2.267 87 M HA -0.229 4.251 4.480 -0.000 0.000 0.263 87 M C 1.214 177.478 176.300 -0.061 0.000 1.063 87 M CA 1.409 56.673 55.300 -0.060 0.000 1.090 87 M CB -0.561 31.987 32.600 -0.087 0.000 1.392 87 M HN 0.200 nan 8.290 nan 0.000 0.422 88 D N 0.210 120.570 120.400 -0.067 0.000 2.348 88 D HA 0.006 4.646 4.640 -0.000 0.000 0.211 88 D C -0.011 176.279 176.300 -0.017 0.000 0.998 88 D CA 0.179 54.142 54.000 -0.061 0.000 0.873 88 D CB 0.328 41.065 40.800 -0.104 0.000 0.925 88 D HN 0.267 nan 8.370 nan 0.000 0.524 89 E N 0.375 120.576 120.200 0.002 0.000 2.452 89 E HA 0.027 4.377 4.350 -0.000 0.000 0.261 89 E C 0.213 176.813 176.600 -0.001 0.000 0.987 89 E CA -0.097 56.311 56.400 0.013 0.000 0.926 89 E CB 0.942 30.650 29.700 0.013 0.000 0.934 89 E HN 0.279 nan 8.360 nan 0.000 0.452 90 I N 3.991 124.563 120.570 0.002 0.000 2.828 90 I HA -0.186 3.984 4.170 -0.000 0.000 0.292 90 I C 1.341 177.455 176.117 -0.006 0.000 1.206 90 I CA 0.684 61.982 61.300 -0.004 0.000 1.420 90 I CB -0.177 37.823 38.000 0.000 0.000 1.368 90 I HN 0.599 nan 8.210 nan 0.000 0.556 91 N N 5.951 124.644 118.700 -0.011 0.000 2.197 91 N HA 0.005 4.745 4.740 -0.000 0.000 0.201 91 N C -0.305 175.201 175.510 -0.008 0.000 1.148 91 N CA -0.320 52.724 53.050 -0.010 0.000 0.883 91 N CB 0.236 38.714 38.487 -0.016 0.000 1.012 91 N HN 0.604 nan 8.380 nan 0.000 0.507 92 N N 2.853 121.548 118.700 -0.008 0.000 2.513 92 N HA -0.077 4.663 4.740 -0.000 0.000 0.300 92 N C -2.518 172.988 175.510 -0.006 0.000 1.359 92 N CA 0.479 53.525 53.050 -0.006 0.000 0.673 92 N CB -0.088 38.400 38.487 0.000 0.000 0.980 92 N HN 0.408 nan 8.380 nan 0.000 0.515 93 P HA 0.192 nan 4.420 nan 0.000 0.277 93 P C 0.144 177.445 177.300 0.002 0.000 1.240 93 P CA -0.304 62.787 63.100 -0.015 0.000 0.798 93 P CB 0.853 32.534 31.700 -0.031 0.000 0.979 94 S N 0.349 116.056 115.700 0.012 0.000 2.503 94 S HA 0.166 4.636 4.470 -0.000 0.000 0.215 94 S C 0.497 175.136 174.600 0.065 0.000 1.003 94 S CA 0.094 58.323 58.200 0.049 0.000 0.910 94 S CB -0.225 63.012 63.200 0.061 0.000 0.790 94 S HN 0.425 nan 8.310 nan 0.000 0.514 95 L N 1.256 122.493 121.223 0.023 0.000 2.482 95 L HA 0.562 4.902 4.340 -0.000 0.000 0.263 95 L C -1.471 175.379 176.870 -0.032 0.000 0.957 95 L CA 0.084 54.943 54.840 0.031 0.000 0.836 95 L CB 2.024 44.106 42.059 0.039 0.000 1.324 95 L HN -0.172 nan 8.230 nan 0.000 0.406 96 T N 3.857 118.381 114.554 -0.050 0.000 2.807 96 T HA 0.786 5.136 4.350 -0.000 0.000 0.279 96 T C -0.969 173.654 174.700 -0.128 0.000 0.993 96 T CA -0.424 61.619 62.100 -0.096 0.000 0.970 96 T CB 1.669 70.480 68.868 -0.095 0.000 0.950 96 T HN 0.394 nan 8.240 nan 0.000 0.441 97 V N 3.386 123.170 119.914 -0.216 0.000 2.735 97 V HA 0.559 4.679 4.120 -0.000 0.000 0.310 97 V C -0.336 175.578 176.094 -0.300 0.000 1.061 97 V CA -1.035 61.055 62.300 -0.350 0.000 0.913 97 V CB 2.257 33.743 31.823 -0.562 0.000 1.005 97 V HN 0.719 nan 8.190 nan 0.000 0.428 98 K N 1.107 121.350 120.400 -0.262 0.000 2.203 98 K HA 0.721 5.041 4.320 -0.000 0.000 0.251 98 K C -0.604 175.811 176.600 -0.308 0.000 0.944 98 K CA -0.453 55.678 56.287 -0.259 0.000 0.829 98 K CB 2.119 34.513 32.500 -0.176 0.000 1.125 98 K HN 0.750 nan 8.250 nan 0.000 0.430 99 T N 1.671 115.964 114.554 -0.434 0.000 2.887 99 T HA 0.596 4.946 4.350 -0.000 0.000 0.288 99 T C -1.198 173.305 174.700 -0.328 0.000 1.021 99 T CA -0.807 60.957 62.100 -0.560 0.000 1.000 99 T CB 0.696 69.063 68.868 -0.834 0.000 1.034 99 T HN 0.275 nan 8.240 nan 0.000 0.467 100 M N 3.222 122.645 119.600 -0.295 0.000 2.259 100 M HA 0.417 4.897 4.480 -0.000 0.000 0.304 100 M C 0.497 176.487 176.300 -0.517 0.000 1.019 100 M CA -0.721 54.370 55.300 -0.348 0.000 0.922 100 M CB 1.130 33.516 32.600 -0.357 0.000 1.600 100 M HN 0.820 nan 8.290 nan 0.000 0.433 101 G N 3.257 111.704 108.800 -0.589 0.000 2.415 101 G HA2 0.549 4.509 3.960 -0.000 0.000 0.269 101 G HA3 0.549 4.509 3.960 -0.000 0.000 0.269 101 G C -0.572 173.429 174.900 -1.499 0.000 1.209 101 G CA -0.121 44.223 45.100 -1.260 0.000 0.835 101 G HN 0.753 nan 8.290 nan 0.000 0.534 102 H N 0.441 118.620 119.070 -1.484 0.000 2.985 102 H HA 0.265 4.821 4.556 -0.000 0.000 0.360 102 H C -0.631 173.993 175.328 -1.173 0.000 1.221 102 H CA -0.623 54.717 56.048 -1.180 0.000 1.121 102 H CB 1.890 30.737 29.762 -1.524 0.000 1.854 102 H HN 0.434 nan 8.280 nan 0.000 0.551 103 Q N 1.404 120.754 119.800 -0.750 0.000 2.369 103 Q HA 0.100 4.440 4.340 -0.000 0.000 0.247 103 Q C -0.748 174.817 176.000 -0.725 0.000 1.083 103 Q CA 0.125 55.113 55.803 -1.358 0.000 0.905 103 Q CB 0.787 28.518 28.738 -1.678 0.000 1.305 103 Q HN 0.341 nan 8.270 nan 0.000 0.465 104 W N 5.490 126.887 121.300 0.162 0.000 2.516 104 W HA 0.268 4.928 4.660 -0.000 0.000 0.293 104 W C -0.857 175.676 176.519 0.024 0.000 1.006 104 W CA -0.681 56.674 57.345 0.017 0.000 1.483 104 W CB 0.556 30.105 29.460 0.149 0.000 1.316 104 W HN 0.578 nan 8.180 nan 0.000 0.411 105 Y N -0.382 119.738 120.300 -0.300 0.000 2.810 105 Y HA 0.535 5.085 4.550 -0.000 0.000 0.355 105 Y C -2.066 173.550 175.900 -0.473 0.000 1.211 105 Y CA -2.427 55.445 58.100 -0.380 0.000 1.112 105 Y CB 0.422 38.351 38.460 -0.885 0.000 1.383 105 Y HN 0.087 nan 8.280 nan 0.000 0.458 106 W N 2.109 123.427 121.300 0.029 0.000 2.606 106 W HA 0.737 5.397 4.660 0.000 0.000 0.332 106 W C -0.544 175.943 176.519 -0.054 0.000 1.052 106 W CA -0.597 56.678 57.345 -0.118 0.000 1.223 106 W CB 2.358 31.816 29.460 -0.003 0.000 1.383 106 W HN 0.707 nan 8.180 nan 0.000 0.524 107 S N 1.606 117.298 115.700 -0.014 0.000 2.537 107 S HA 0.702 5.172 4.470 -0.000 0.000 0.301 107 S C -1.283 172.981 174.600 -0.560 0.000 1.092 107 S CA -0.741 57.438 58.200 -0.035 0.000 1.048 107 S CB 1.119 64.467 63.200 0.248 0.000 1.053 107 S HN 0.392 nan 8.310 nan 0.000 0.501 108 Y N 0.152 120.304 120.300 -0.247 0.000 2.549 108 Y HA 0.654 5.204 4.550 -0.000 0.000 0.339 108 Y C 0.378 176.169 175.900 -0.181 0.000 1.053 108 Y CA -0.893 57.015 58.100 -0.320 0.000 1.105 108 Y CB 1.877 40.056 38.460 -0.468 0.000 1.258 108 Y HN 0.702 nan 8.280 nan 0.000 0.478 109 E N 1.330 121.570 120.200 0.066 0.000 2.291 109 E HA 0.301 4.651 4.350 -0.000 0.000 0.276 109 E C -2.034 174.672 176.600 0.177 0.000 0.896 109 E CA -0.741 55.745 56.400 0.143 0.000 0.774 109 E CB 1.839 31.552 29.700 0.021 0.000 1.227 109 E HN 0.582 nan 8.360 nan 0.000 0.413 110 Y N 1.146 121.533 120.300 0.146 0.000 2.526 110 Y HA 0.215 4.765 4.550 -0.000 0.000 0.328 110 Y C 0.658 176.620 175.900 0.103 0.000 0.995 110 Y CA -0.703 57.498 58.100 0.169 0.000 1.304 110 Y CB 1.625 40.271 38.460 0.310 0.000 1.096 110 Y HN 0.487 nan 8.280 nan 0.000 0.499 111 T N -3.600 111.046 114.554 0.154 0.000 3.288 111 T HA 0.081 4.431 4.350 -0.000 0.000 0.293 111 T C 0.574 175.258 174.700 -0.026 0.000 1.008 111 T CA -0.344 61.801 62.100 0.075 0.000 0.929 111 T CB 0.060 68.959 68.868 0.051 0.000 1.152 111 T HN 0.311 nan 8.240 nan 0.000 0.517 112 D N 1.654 121.979 120.400 -0.125 0.000 2.116 112 D HA -0.083 4.557 4.640 -0.000 0.000 0.193 112 D C 0.862 176.884 176.300 -0.463 0.000 0.998 112 D CA 1.823 55.573 54.000 -0.416 0.000 0.836 112 D CB 0.031 40.379 40.800 -0.753 0.000 0.951 112 D HN 0.674 nan 8.370 nan 0.000 0.449 113 Y N -0.829 119.518 120.300 0.078 0.000 2.820 113 Y HA 0.277 4.827 4.550 -0.000 0.000 0.261 113 Y C 0.909 176.829 175.900 0.033 0.000 1.123 113 Y CA -0.529 57.600 58.100 0.048 0.000 1.217 113 Y CB 0.363 38.846 38.460 0.039 0.000 1.432 113 Y HN -0.309 nan 8.280 nan 0.000 0.461 114 E N 1.329 121.667 120.200 0.229 0.000 2.227 114 E HA 0.207 4.557 4.350 -0.000 0.000 0.268 114 E C -1.283 175.374 176.600 0.096 0.000 0.990 114 E CA -0.537 55.935 56.400 0.119 0.000 0.856 114 E CB 1.181 30.923 29.700 0.070 0.000 1.159 114 E HN 0.097 nan 8.360 nan 0.000 0.401 115 D N 1.509 121.951 120.400 0.069 0.000 2.483 115 D HA 0.162 4.802 4.640 -0.000 0.000 0.220 115 D C -0.656 175.695 176.300 0.086 0.000 1.173 115 D CA -0.246 53.799 54.000 0.076 0.000 0.964 115 D CB -0.165 40.670 40.800 0.059 0.000 1.046 115 D HN 0.002 nan 8.370 nan 0.000 0.517 116 L N 2.112 123.410 121.223 0.124 0.000 2.307 116 L HA 0.728 5.068 4.340 -0.000 0.000 0.284 116 L C -0.371 176.657 176.870 0.263 0.000 1.023 116 L CA -0.431 54.494 54.840 0.142 0.000 0.810 116 L CB 1.116 43.209 42.059 0.056 0.000 1.231 116 L HN 0.284 nan 8.230 nan 0.000 0.423 117 S N 3.805 119.683 115.700 0.297 0.000 2.595 117 S HA 0.883 5.353 4.470 -0.000 0.000 0.270 117 S C -1.084 173.764 174.600 0.412 0.000 1.145 117 S CA -0.525 57.854 58.200 0.298 0.000 0.825 117 S CB 1.077 64.380 63.200 0.172 0.000 1.107 117 S HN 1.394 nan 8.310 nan 0.000 0.461 118 F N -1.142 118.983 119.950 0.292 0.000 2.740 118 F HA 0.663 5.190 4.527 -0.000 0.000 0.312 118 F C -1.864 174.152 175.800 0.360 0.000 1.121 118 F CA -0.929 57.245 58.000 0.291 0.000 0.977 118 F CB 0.208 39.388 39.000 0.300 0.000 1.265 118 F HN 0.499 nan 8.300 nan 0.000 0.443 119 D N 1.349 122.058 120.400 0.515 0.000 2.253 119 D HA 0.473 5.113 4.640 -0.000 0.000 0.249 119 D C -0.912 175.764 176.300 0.626 0.000 1.049 119 D CA -0.231 54.030 54.000 0.435 0.000 0.929 119 D CB 1.961 42.902 40.800 0.235 0.000 1.176 119 D HN 0.600 nan 8.370 nan 0.000 0.437 120 S N 1.264 117.294 115.700 0.550 0.000 2.789 120 S HA 0.410 4.880 4.470 -0.000 0.000 0.286 120 S C -1.667 173.196 174.600 0.439 0.000 1.153 120 S CA -0.610 57.960 58.200 0.617 0.000 1.084 120 S CB -0.167 63.534 63.200 0.835 0.000 1.036 120 S HN 0.272 nan 8.310 nan 0.000 0.484 121 Y N 2.752 123.263 120.300 0.351 0.000 2.468 121 Y HA 0.468 5.018 4.550 -0.000 0.000 0.342 121 Y C 0.512 176.570 175.900 0.264 0.000 1.021 121 Y CA -0.961 57.315 58.100 0.293 0.000 1.079 121 Y CB 1.765 40.317 38.460 0.154 0.000 1.226 121 Y HN 0.624 nan 8.280 nan 0.000 0.460 122 M N 4.083 123.943 119.600 0.433 0.000 2.248 122 M HA 0.137 4.617 4.480 -0.000 0.000 0.345 122 M C -0.890 175.555 176.300 0.242 0.000 1.243 122 M CA -0.077 55.417 55.300 0.324 0.000 1.090 122 M CB 0.188 32.975 32.600 0.311 0.000 1.683 122 M HN 0.414 nan 8.290 nan 0.000 0.450 123 I N 8.064 128.748 120.570 0.189 0.000 2.505 123 I HA 0.193 4.363 4.170 -0.000 0.000 0.287 123 I C -2.001 174.168 176.117 0.087 0.000 1.104 123 I CA -2.269 59.106 61.300 0.125 0.000 1.387 123 I CB -0.287 37.779 38.000 0.109 0.000 1.404 123 I HN 0.475 nan 8.210 nan 0.000 0.528 124 P HA 0.088 nan 4.420 nan 0.000 0.266 124 P C 1.079 178.382 177.300 0.005 0.000 1.195 124 P CA 0.088 63.192 63.100 0.007 0.000 0.768 124 P CB 0.440 32.134 31.700 -0.010 0.000 0.838 125 T N 1.036 115.582 114.554 -0.013 0.000 2.685 125 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 125 T C 1.757 176.454 174.700 -0.005 0.000 1.034 125 T CA 2.368 64.465 62.100 -0.006 0.000 1.149 125 T CB -0.810 68.046 68.868 -0.019 0.000 0.860 125 T HN 0.627 nan 8.240 nan 0.000 0.449 126 S N 1.297 116.988 115.700 -0.014 0.000 2.469 126 S HA -0.073 4.397 4.470 -0.000 0.000 0.238 126 S C 1.565 176.162 174.600 -0.004 0.000 0.998 126 S CA 0.954 59.147 58.200 -0.011 0.000 0.957 126 S CB -0.287 62.903 63.200 -0.018 0.000 0.764 126 S HN 0.636 nan 8.310 nan 0.000 0.514 127 E N 0.288 120.489 120.200 0.002 0.000 2.498 127 E HA 0.337 4.687 4.350 -0.000 0.000 0.203 127 E C -0.367 176.243 176.600 0.018 0.000 1.013 127 E CA -0.369 56.036 56.400 0.009 0.000 0.927 127 E CB 0.235 29.941 29.700 0.010 0.000 1.012 127 E HN 0.499 nan 8.360 nan 0.000 0.482 128 L N 2.329 123.564 121.223 0.021 0.000 2.514 128 L HA 0.004 4.344 4.340 -0.000 0.000 0.280 128 L C 0.629 177.510 176.870 0.019 0.000 1.223 128 L CA 0.596 55.452 54.840 0.026 0.000 0.864 128 L CB 0.174 42.247 42.059 0.024 0.000 1.118 128 L HN -0.064 nan 8.230 nan 0.000 0.494 129 K N 3.251 123.664 120.400 0.021 0.000 2.090 129 K HA 0.374 4.694 4.320 -0.000 0.000 0.250 129 K C -2.296 174.311 176.600 0.012 0.000 1.004 129 K CA -1.815 54.482 56.287 0.016 0.000 0.919 129 K CB 0.305 32.815 32.500 0.018 0.000 1.045 129 K HN 0.264 nan 8.250 nan 0.000 0.471 130 P HA -0.033 nan 4.420 nan 0.000 0.263 130 P C 0.444 177.747 177.300 0.004 0.000 1.195 130 P CA 0.836 63.939 63.100 0.005 0.000 0.762 130 P CB 0.336 32.038 31.700 0.003 0.000 0.799 131 G N 1.710 110.511 108.800 0.001 0.000 2.176 131 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.253 131 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.253 131 G C 0.147 175.046 174.900 -0.002 0.000 0.979 131 G CA -0.275 44.823 45.100 -0.002 0.000 0.641 131 G HN 0.539 nan 8.290 nan 0.000 0.530 132 E N -0.524 119.679 120.200 0.006 0.000 2.345 132 E HA 0.578 4.928 4.350 -0.000 0.000 0.259 132 E C 0.265 176.863 176.600 -0.003 0.000 1.117 132 E CA -0.580 55.828 56.400 0.014 0.000 0.913 132 E CB 0.844 30.565 29.700 0.034 0.000 1.057 132 E HN 0.276 nan 8.360 nan 0.000 0.432 133 L N 2.219 123.433 121.223 -0.014 0.000 2.272 133 L HA 0.348 4.688 4.340 -0.000 0.000 0.289 133 L C 0.524 177.386 176.870 -0.014 0.000 1.032 133 L CA -0.473 54.333 54.840 -0.057 0.000 0.810 133 L CB 0.883 42.833 42.059 -0.183 0.000 1.205 133 L HN 0.319 nan 8.230 nan 0.000 0.422 134 R N 4.182 124.680 120.500 -0.004 0.000 2.486 134 R HA 0.079 4.419 4.340 -0.000 0.000 0.303 134 R C 0.571 176.904 176.300 0.054 0.000 0.958 134 R CA 0.417 56.535 56.100 0.028 0.000 1.077 134 R CB 0.142 30.457 30.300 0.025 0.000 0.921 134 R HN 0.770 nan 8.270 nan 0.000 0.406 135 L N 2.480 123.766 121.223 0.104 0.000 4.800 135 L HA -0.334 4.006 4.340 -0.000 0.000 0.400 135 L C 0.572 177.541 176.870 0.165 0.000 0.857 135 L CA 0.678 55.621 54.840 0.172 0.000 1.908 135 L CB -1.351 40.818 42.059 0.183 0.000 1.598 135 L HN 0.690 nan 8.230 nan 0.000 0.593 136 L N -1.004 120.297 121.223 0.130 0.000 2.653 136 L HA 0.237 4.577 4.340 -0.000 0.000 0.230 136 L C 1.165 178.239 176.870 0.340 0.000 1.055 136 L CA -0.028 54.926 54.840 0.189 0.000 0.880 136 L CB 0.215 42.258 42.059 -0.025 0.000 1.195 136 L HN 0.088 nan 8.230 nan 0.000 0.492 137 E N 1.826 122.190 120.200 0.273 0.000 2.398 137 E HA 0.246 4.596 4.350 -0.000 0.000 0.263 137 E C -0.271 176.470 176.600 0.235 0.000 1.046 137 E CA 0.066 56.638 56.400 0.287 0.000 0.908 137 E CB 1.637 31.451 29.700 0.190 0.000 0.963 137 E HN -0.016 nan 8.360 nan 0.000 0.431 138 V N -1.314 118.724 119.914 0.207 0.000 3.113 138 V HA 0.287 4.407 4.120 -0.000 0.000 0.316 138 V C 0.753 176.962 176.094 0.192 0.000 1.125 138 V CA -0.782 61.657 62.300 0.232 0.000 1.026 138 V CB 1.709 33.692 31.823 0.267 0.000 1.080 138 V HN 0.542 nan 8.190 nan 0.000 0.444 139 D N 0.723 121.258 120.400 0.225 0.000 2.123 139 D HA -0.064 4.576 4.640 -0.000 0.000 0.200 139 D C 0.319 176.704 176.300 0.140 0.000 0.976 139 D CA 1.068 55.168 54.000 0.166 0.000 0.831 139 D CB -0.446 40.457 40.800 0.171 0.000 0.974 139 D HN 0.540 nan 8.370 nan 0.000 0.469 140 N N 0.985 119.810 118.700 0.209 0.000 2.518 140 N HA 0.235 4.975 4.740 -0.000 0.000 0.254 140 N C -0.454 175.179 175.510 0.206 0.000 0.979 140 N CA -0.417 52.713 53.050 0.134 0.000 0.930 140 N CB 1.741 40.321 38.487 0.154 0.000 1.152 140 N HN 0.120 nan 8.380 nan 0.000 0.505 141 R N 0.154 120.675 120.500 0.035 0.000 2.738 141 R HA 0.264 4.604 4.340 -0.000 0.000 0.268 141 R C 0.051 176.343 176.300 -0.014 0.000 1.062 141 R CA -0.390 55.695 56.100 -0.024 0.000 1.158 141 R CB 0.742 30.966 30.300 -0.126 0.000 1.046 141 R HN 0.153 nan 8.270 nan 0.000 0.493 142 V N 3.292 123.154 119.914 -0.088 0.000 2.299 142 V HA 0.076 4.196 4.120 -0.000 0.000 0.255 142 V C 0.226 176.287 176.094 -0.056 0.000 1.100 142 V CA -0.390 61.873 62.300 -0.062 0.000 0.938 142 V CB 0.744 32.383 31.823 -0.307 0.000 1.139 142 V HN 0.422 nan 8.190 nan 0.000 0.490 143 V N 7.278 127.077 119.914 -0.191 0.000 2.555 143 V HA 0.394 4.514 4.120 -0.000 0.000 0.286 143 V C 0.127 176.205 176.094 -0.028 0.000 1.044 143 V CA 0.147 62.191 62.300 -0.427 0.000 1.026 143 V CB 1.092 32.075 31.823 -1.400 0.000 0.981 143 V HN 0.633 nan 8.190 nan 0.000 0.480 144 L N 6.419 127.623 121.223 -0.032 0.000 2.465 144 L HA 0.547 4.887 4.340 -0.000 0.000 0.257 144 L C -2.713 174.013 176.870 -0.241 0.000 0.988 144 L CA -1.846 52.893 54.840 -0.167 0.000 0.827 144 L CB 3.344 45.344 42.059 -0.098 0.000 1.397 144 L HN 0.385 nan 8.230 nan 0.000 0.410 145 P HA 0.230 nan 4.420 nan 0.000 0.285 145 P C -1.052 176.181 177.300 -0.112 0.000 1.259 145 P CA -0.556 62.409 63.100 -0.226 0.000 0.794 145 P CB 1.030 32.559 31.700 -0.285 0.000 0.940 146 M N 0.042 119.625 119.600 -0.029 0.000 2.227 146 M HA 0.350 4.830 4.480 -0.000 0.000 0.316 146 M C 0.254 176.545 176.300 -0.014 0.000 1.144 146 M CA -0.015 55.275 55.300 -0.018 0.000 1.121 146 M CB 0.161 32.769 32.600 0.014 0.000 1.440 146 M HN 0.351 nan 8.290 nan 0.000 0.473 147 E N -0.387 119.801 120.200 -0.020 0.000 2.722 147 E HA -0.168 4.182 4.350 -0.000 0.000 0.265 147 E C -1.175 175.417 176.600 -0.013 0.000 1.081 147 E CA 0.860 57.253 56.400 -0.013 0.000 0.781 147 E CB -1.229 28.475 29.700 0.005 0.000 1.372 147 E HN 0.670 nan 8.360 nan 0.000 0.423 148 M N -0.467 119.116 119.600 -0.030 0.000 2.501 148 M HA 0.278 4.758 4.480 -0.000 0.000 0.293 148 M C -0.068 176.207 176.300 -0.042 0.000 1.192 148 M CA -0.724 54.559 55.300 -0.028 0.000 0.886 148 M CB 2.005 34.586 32.600 -0.032 0.000 1.710 148 M HN -0.252 nan 8.290 nan 0.000 0.457 149 T N 3.685 118.220 114.554 -0.032 0.000 2.738 149 T HA 0.478 4.828 4.350 -0.000 0.000 0.293 149 T C -0.056 174.617 174.700 -0.044 0.000 0.913 149 T CA 0.141 62.219 62.100 -0.036 0.000 1.103 149 T CB -0.421 68.432 68.868 -0.024 0.000 0.880 149 T HN 0.372 nan 8.240 nan 0.000 0.526 150 I N 3.061 123.596 120.570 -0.058 0.000 2.433 150 I HA 0.397 4.567 4.170 -0.000 0.000 0.292 150 I C 0.528 176.600 176.117 -0.075 0.000 1.001 150 I CA -0.937 60.319 61.300 -0.073 0.000 1.119 150 I CB 1.779 39.722 38.000 -0.094 0.000 1.289 150 I HN 0.368 nan 8.210 nan 0.000 0.438 151 R N 6.626 127.077 120.500 -0.082 0.000 2.248 151 R HA 0.358 4.698 4.340 -0.000 0.000 0.328 151 R C -0.881 175.334 176.300 -0.142 0.000 1.067 151 R CA -0.436 55.607 56.100 -0.096 0.000 0.924 151 R CB 0.525 30.773 30.300 -0.086 0.000 1.013 151 R HN 0.471 nan 8.270 nan 0.000 0.454 152 M N 5.972 125.471 119.600 -0.168 0.000 2.209 152 M HA 0.323 4.803 4.480 -0.000 0.000 0.355 152 M C -0.788 175.355 176.300 -0.262 0.000 1.171 152 M CA -0.662 54.473 55.300 -0.275 0.000 1.069 152 M CB 1.381 33.756 32.600 -0.374 0.000 1.622 152 M HN 0.553 nan 8.290 nan 0.000 0.459 153 L N 3.607 124.659 121.223 -0.286 0.000 2.346 153 L HA 0.758 5.098 4.340 -0.000 0.000 0.276 153 L C -0.725 175.972 176.870 -0.287 0.000 1.006 153 L CA -0.870 53.833 54.840 -0.229 0.000 0.817 153 L CB 2.056 44.010 42.059 -0.176 0.000 1.272 153 L HN 0.320 nan 8.230 nan 0.000 0.421 154 V N 1.709 121.489 119.914 -0.224 0.000 2.656 154 V HA 0.711 4.831 4.120 -0.000 0.000 0.307 154 V C -0.328 175.701 176.094 -0.108 0.000 1.051 154 V CA -0.315 61.859 62.300 -0.210 0.000 0.893 154 V CB 1.927 33.660 31.823 -0.150 0.000 0.999 154 V HN 0.844 nan 8.190 nan 0.000 0.426 155 S N 2.084 117.726 115.700 -0.095 0.000 2.752 155 S HA 0.828 5.298 4.470 -0.000 0.000 0.284 155 S C -1.151 173.388 174.600 -0.101 0.000 1.189 155 S CA -0.121 58.030 58.200 -0.082 0.000 0.835 155 S CB 2.118 65.256 63.200 -0.103 0.000 1.192 155 S HN 1.013 nan 8.310 nan 0.000 0.506 156 S N -0.315 115.308 115.700 -0.127 0.000 2.569 156 S HA 0.547 5.017 4.470 -0.000 0.000 0.280 156 S C -0.745 173.721 174.600 -0.223 0.000 1.111 156 S CA -0.415 57.665 58.200 -0.200 0.000 0.887 156 S CB 1.781 64.934 63.200 -0.078 0.000 1.095 156 S HN 0.698 nan 8.310 nan 0.000 0.476 157 E N 1.060 121.063 120.200 -0.329 0.000 2.501 157 E HA 0.152 4.502 4.350 -0.000 0.000 0.201 157 E C -0.454 176.066 176.600 -0.133 0.000 1.016 157 E CA 0.230 56.518 56.400 -0.188 0.000 0.920 157 E CB 0.445 30.071 29.700 -0.123 0.000 1.023 157 E HN 0.773 nan 8.360 nan 0.000 0.474 158 D N -1.371 118.938 120.400 -0.151 0.000 2.750 158 D HA 0.009 4.649 4.640 -0.000 0.000 0.142 158 D C 0.577 176.797 176.300 -0.133 0.000 1.370 158 D CA -0.185 53.741 54.000 -0.124 0.000 1.563 158 D CB 0.018 40.732 40.800 -0.143 0.000 1.697 158 D HN -0.065 nan 8.370 nan 0.000 0.188 159 V N -0.587 119.218 119.914 -0.182 0.000 3.336 159 V HA 0.543 4.663 4.120 -0.000 0.000 0.314 159 V C 0.378 176.259 176.094 -0.355 0.000 1.088 159 V CA -1.248 60.903 62.300 -0.249 0.000 1.033 159 V CB 0.544 32.204 31.823 -0.271 0.000 1.181 159 V HN 0.353 nan 8.190 nan 0.000 0.449 160 L N 2.078 123.102 121.223 -0.331 0.000 2.456 160 L HA 0.399 4.739 4.340 -0.000 0.000 0.272 160 L C 0.415 176.957 176.870 -0.547 0.000 1.189 160 L CA 0.208 54.880 54.840 -0.280 0.000 0.846 160 L CB -0.146 41.817 42.059 -0.160 0.000 1.111 160 L HN 0.778 nan 8.230 nan 0.000 0.475 161 H N 0.839 119.886 119.070 -0.039 0.000 3.048 161 H HA 0.561 5.117 4.556 -0.000 0.000 0.296 161 H C -1.034 174.422 175.328 0.213 0.000 1.508 161 H CA -0.739 55.332 56.048 0.039 0.000 1.250 161 H CB 2.155 31.791 29.762 -0.209 0.000 1.896 161 H HN 0.461 nan 8.280 nan 0.000 0.604 162 S N -0.276 115.761 115.700 0.563 0.000 2.543 162 S HA 0.221 4.691 4.470 -0.000 0.000 0.273 162 S C -2.189 172.743 174.600 0.554 0.000 1.152 162 S CA -0.669 57.809 58.200 0.463 0.000 0.910 162 S CB 0.848 64.206 63.200 0.263 0.000 1.105 162 S HN 0.498 nan 8.310 nan 0.000 0.465 163 W N 5.255 126.639 121.300 0.140 0.000 2.291 163 W HA 0.718 5.378 4.660 0.000 0.000 0.312 163 W C -0.401 176.032 176.519 -0.143 0.000 1.061 163 W CA -0.067 57.125 57.345 -0.254 0.000 1.296 163 W CB 0.879 30.074 29.460 -0.441 0.000 1.223 163 W HN 0.857 nan 8.180 nan 0.000 0.421 164 A N 4.523 127.083 122.820 -0.434 0.000 2.414 164 A HA 0.801 5.121 4.320 -0.000 0.000 0.306 164 A C -1.842 175.433 177.584 -0.516 0.000 1.054 164 A CA -0.729 51.121 52.037 -0.310 0.000 0.724 164 A CB 1.773 20.702 19.000 -0.120 0.000 1.267 164 A HN 0.378 nan 8.150 nan 0.000 0.418 165 V N 4.229 123.917 119.914 -0.376 0.000 2.380 165 V HA 0.254 4.374 4.120 -0.000 0.000 0.272 165 V C -1.988 174.026 176.094 -0.134 0.000 1.011 165 V CA -0.956 61.166 62.300 -0.296 0.000 0.826 165 V CB 1.318 32.914 31.823 -0.378 0.000 1.040 165 V HN 0.765 nan 8.190 nan 0.000 0.441 166 P HA -0.151 nan 4.420 nan 0.000 0.216 166 P C 1.760 179.049 177.300 -0.018 0.000 1.153 166 P CA 1.665 64.756 63.100 -0.015 0.000 0.858 166 P CB 0.220 31.937 31.700 0.028 0.000 0.789 167 S N -0.496 115.207 115.700 0.004 0.000 2.402 167 S HA -0.131 4.339 4.470 -0.000 0.000 0.233 167 S C 1.651 176.179 174.600 -0.119 0.000 1.030 167 S CA 1.189 59.380 58.200 -0.016 0.000 1.003 167 S CB -1.071 62.165 63.200 0.060 0.000 0.813 167 S HN 0.176 nan 8.310 nan 0.000 0.477 168 L N 0.566 121.706 121.223 -0.138 0.000 2.640 168 L HA 0.323 4.663 4.340 -0.000 0.000 0.230 168 L C 1.438 178.240 176.870 -0.114 0.000 1.123 168 L CA 0.157 54.906 54.840 -0.153 0.000 0.900 168 L CB -0.377 41.588 42.059 -0.156 0.000 1.146 168 L HN 0.468 nan 8.230 nan 0.000 0.484 169 G N 1.392 110.127 108.800 -0.108 0.000 2.246 169 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.273 169 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.273 169 G C -0.113 174.748 174.900 -0.065 0.000 1.055 169 G CA 0.035 45.072 45.100 -0.104 0.000 0.851 169 G HN 0.250 nan 8.290 nan 0.000 0.500 170 L N -0.908 120.282 121.223 -0.055 0.000 2.334 170 L HA 0.841 5.181 4.340 -0.000 0.000 0.276 170 L C 0.301 177.167 176.870 -0.008 0.000 1.014 170 L CA -0.960 53.876 54.840 -0.007 0.000 0.815 170 L CB 2.309 44.397 42.059 0.049 0.000 1.268 170 L HN 0.149 nan 8.230 nan 0.000 0.428 171 K N 1.492 121.918 120.400 0.043 0.000 2.670 171 K HA 0.406 4.726 4.320 -0.000 0.000 0.274 171 K C -1.694 174.967 176.600 0.102 0.000 1.068 171 K CA -0.238 56.088 56.287 0.064 0.000 0.967 171 K CB 1.738 34.265 32.500 0.045 0.000 1.297 171 K HN 0.615 nan 8.250 nan 0.000 0.477 172 T N 2.861 117.515 114.554 0.166 0.000 2.881 172 T HA 0.212 4.562 4.350 -0.000 0.000 0.291 172 T C -1.131 173.666 174.700 0.161 0.000 0.990 172 T CA -0.725 61.451 62.100 0.126 0.000 0.976 172 T CB 1.173 70.102 68.868 0.102 0.000 0.970 172 T HN 0.449 nan 8.240 nan 0.000 0.438 173 D N 2.528 122.998 120.400 0.118 0.000 2.449 173 D HA 0.373 5.013 4.640 -0.000 0.000 0.236 173 D C 0.036 176.415 176.300 0.132 0.000 1.149 173 D CA 0.148 54.226 54.000 0.130 0.000 0.878 173 D CB 0.594 41.438 40.800 0.074 0.000 1.198 173 D HN 0.646 nan 8.370 nan 0.000 0.446 174 A N 2.730 125.655 122.820 0.176 0.000 2.277 174 A HA 0.558 4.878 4.320 -0.000 0.000 0.318 174 A C -0.299 177.317 177.584 0.054 0.000 1.339 174 A CA -0.591 51.536 52.037 0.151 0.000 0.875 174 A CB 0.050 19.239 19.000 0.315 0.000 1.158 174 A HN 0.484 nan 8.150 nan 0.000 0.514 175 I N 4.524 125.098 120.570 0.005 0.000 2.465 175 I HA 0.396 4.566 4.170 -0.000 0.000 0.291 175 I C -2.220 173.868 176.117 -0.047 0.000 1.014 175 I CA -2.425 58.858 61.300 -0.027 0.000 1.093 175 I CB 2.950 40.936 38.000 -0.023 0.000 1.267 175 I HN 0.439 nan 8.210 nan 0.000 0.431 176 P HA 0.126 nan 4.420 nan 0.000 0.275 176 P C 0.628 177.895 177.300 -0.055 0.000 1.228 176 P CA 0.313 63.372 63.100 -0.068 0.000 0.786 176 P CB 1.142 32.797 31.700 -0.075 0.000 0.927 177 G N 1.267 110.035 108.800 -0.053 0.000 2.162 177 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 177 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 177 G C 0.244 175.119 174.900 -0.042 0.000 0.976 177 G CA 0.084 45.158 45.100 -0.044 0.000 0.655 177 G HN 0.800 nan 8.290 nan 0.000 0.533 178 R N -0.686 119.786 120.500 -0.045 0.000 2.628 178 R HA 0.647 4.987 4.340 -0.000 0.000 0.288 178 R C -1.525 174.745 176.300 -0.050 0.000 0.980 178 R CA -1.037 55.038 56.100 -0.042 0.000 0.891 178 R CB 1.060 31.338 30.300 -0.036 0.000 1.188 178 R HN 0.167 nan 8.270 nan 0.000 0.450 179 L N 4.312 125.504 121.223 -0.052 0.000 2.277 179 L HA 0.436 4.776 4.340 -0.000 0.000 0.284 179 L C -1.133 175.700 176.870 -0.061 0.000 1.028 179 L CA -0.440 54.362 54.840 -0.064 0.000 0.835 179 L CB 1.029 43.049 42.059 -0.065 0.000 1.215 179 L HN 0.550 nan 8.230 nan 0.000 0.425 180 N N 3.332 121.994 118.700 -0.063 0.000 2.498 180 N HA 0.328 5.068 4.740 -0.000 0.000 0.287 180 N C -0.843 174.620 175.510 -0.078 0.000 1.097 180 N CA -0.307 52.709 53.050 -0.056 0.000 0.973 180 N CB 1.629 40.096 38.487 -0.034 0.000 1.153 180 N HN 0.575 nan 8.380 nan 0.000 0.472 181 Q N 0.506 120.264 119.800 -0.069 0.000 2.312 181 Q HA 0.522 4.862 4.340 -0.000 0.000 0.263 181 Q C -1.063 174.897 176.000 -0.066 0.000 0.995 181 Q CA -0.490 55.265 55.803 -0.080 0.000 0.853 181 Q CB 1.334 30.031 28.738 -0.068 0.000 1.300 181 Q HN 0.552 nan 8.270 nan 0.000 0.448 182 T N 1.143 115.653 114.554 -0.073 0.000 2.865 182 T HA 0.624 4.974 4.350 -0.000 0.000 0.294 182 T C -1.103 173.565 174.700 -0.052 0.000 1.119 182 T CA -0.302 61.770 62.100 -0.046 0.000 1.007 182 T CB 1.698 70.564 68.868 -0.005 0.000 1.225 182 T HN 0.747 nan 8.240 nan 0.000 0.515 183 T N 1.103 115.635 114.554 -0.037 0.000 2.885 183 T HA 0.754 5.104 4.350 -0.000 0.000 0.285 183 T C -0.840 173.845 174.700 -0.024 0.000 1.019 183 T CA -0.799 61.277 62.100 -0.040 0.000 1.010 183 T CB 1.215 70.059 68.868 -0.040 0.000 1.022 183 T HN 0.569 nan 8.240 nan 0.000 0.466 184 L N 3.314 124.520 121.223 -0.029 0.000 2.365 184 L HA 0.795 5.135 4.340 -0.000 0.000 0.273 184 L C -1.141 175.702 176.870 -0.046 0.000 1.000 184 L CA -0.919 53.910 54.840 -0.018 0.000 0.819 184 L CB 1.906 43.973 42.059 0.012 0.000 1.284 184 L HN 0.740 nan 8.230 nan 0.000 0.418 185 M N 4.577 124.139 119.600 -0.062 0.000 2.215 185 M HA 0.225 4.705 4.480 -0.000 0.000 0.251 185 M C -1.485 174.756 176.300 -0.099 0.000 0.987 185 M CA -0.044 55.215 55.300 -0.070 0.000 1.025 185 M CB 1.667 34.233 32.600 -0.055 0.000 2.064 185 M HN 0.584 nan 8.290 nan 0.000 0.473 186 S N 1.668 117.302 115.700 -0.109 0.000 2.438 186 S HA 0.387 4.857 4.470 -0.000 0.000 0.293 186 S C 0.972 175.511 174.600 -0.102 0.000 1.141 186 S CA -0.212 57.894 58.200 -0.157 0.000 1.080 186 S CB 0.912 63.992 63.200 -0.198 0.000 0.978 186 S HN 0.719 nan 8.310 nan 0.000 0.479 187 S N 4.317 119.956 115.700 -0.102 0.000 2.469 187 S HA 0.081 4.551 4.470 -0.000 0.000 0.238 187 S C 0.675 175.260 174.600 -0.024 0.000 0.998 187 S CA 0.938 59.105 58.200 -0.054 0.000 0.957 187 S CB -0.042 63.128 63.200 -0.050 0.000 0.764 187 S HN 0.659 nan 8.310 nan 0.000 0.514 188 R N 0.315 120.801 120.500 -0.023 0.000 2.740 188 R HA 0.389 4.729 4.340 -0.000 0.000 0.273 188 R C -2.999 173.376 176.300 0.126 0.000 0.998 188 R CA -2.098 54.036 56.100 0.058 0.000 0.900 188 R CB 1.491 31.857 30.300 0.110 0.000 1.223 188 R HN 0.023 nan 8.270 nan 0.000 0.466 189 P HA 0.370 nan 4.420 nan 0.000 0.277 189 P C -0.119 177.288 177.300 0.179 0.000 1.271 189 P CA 0.057 63.227 63.100 0.116 0.000 0.795 189 P CB 1.090 32.804 31.700 0.023 0.000 1.101 190 G N -1.134 107.691 108.800 0.041 0.000 2.340 190 G HA2 0.172 4.132 3.960 -0.000 0.000 0.282 190 G HA3 0.172 4.132 3.960 -0.000 0.000 0.282 190 G C -2.056 172.594 174.900 -0.418 0.000 1.312 190 G CA -0.817 44.145 45.100 -0.230 0.000 0.942 190 G HN 0.490 nan 8.290 nan 0.000 0.495 191 L N 0.408 121.206 121.223 -0.709 0.000 2.325 191 L HA 0.607 4.947 4.340 -0.000 0.000 0.281 191 L C -1.197 175.143 176.870 -0.883 0.000 1.004 191 L CA -0.689 53.809 54.840 -0.571 0.000 0.823 191 L CB 1.666 43.552 42.059 -0.289 0.000 1.236 191 L HN 0.587 nan 8.230 nan 0.000 0.415 192 Y N 2.105 122.275 120.300 -0.216 0.000 2.338 192 Y HA 0.459 5.009 4.550 -0.000 0.000 0.333 192 Y C -0.537 175.221 175.900 -0.236 0.000 0.968 192 Y CA -0.657 57.373 58.100 -0.116 0.000 1.123 192 Y CB 1.625 40.031 38.460 -0.090 0.000 1.165 192 Y HN 0.331 nan 8.280 nan 0.000 0.452 193 Y N 1.125 121.433 120.300 0.013 0.000 2.419 193 Y HA 0.814 5.364 4.550 -0.000 0.000 0.328 193 Y C 0.719 176.556 175.900 -0.104 0.000 1.162 193 Y CA -0.750 57.318 58.100 -0.054 0.000 1.174 193 Y CB 2.210 40.648 38.460 -0.037 0.000 1.228 193 Y HN 0.725 nan 8.280 nan 0.000 0.473 194 G N 0.831 109.621 108.800 -0.016 0.000 2.649 194 G HA2 0.626 4.586 3.960 -0.000 0.000 0.290 194 G HA3 0.626 4.586 3.960 -0.000 0.000 0.290 194 G C -2.033 172.818 174.900 -0.082 0.000 1.426 194 G CA -0.960 44.069 45.100 -0.119 0.000 0.794 194 G HN 0.472 nan 8.290 nan 0.000 0.483 195 Q N -1.239 118.520 119.800 -0.068 0.000 2.456 195 Q HA 0.458 4.798 4.340 -0.000 0.000 0.283 195 Q C -0.815 175.242 176.000 0.095 0.000 1.084 195 Q CA -0.795 55.023 55.803 0.025 0.000 0.801 195 Q CB 2.938 31.679 28.738 0.004 0.000 1.434 195 Q HN 0.736 nan 8.270 nan 0.000 0.419 196 C N 1.048 120.494 119.300 0.242 0.000 2.648 196 C HA 0.218 4.678 4.460 -0.000 0.000 0.415 196 C C 0.567 175.728 174.990 0.283 0.000 1.366 196 C CA 0.199 59.477 59.018 0.434 0.000 1.756 196 C CB -0.804 27.230 27.740 0.491 0.000 2.549 196 C HN 0.752 nan 8.230 nan 0.000 0.597 197 S N 3.612 119.513 115.700 0.335 0.000 2.581 197 S HA 0.275 4.745 4.470 -0.000 0.000 0.245 197 S C -0.482 174.281 174.600 0.271 0.000 1.115 197 S CA -0.144 58.215 58.200 0.265 0.000 1.093 197 S CB -0.214 63.077 63.200 0.151 0.000 0.853 197 S HN 0.878 nan 8.310 nan 0.000 0.479 198 E N 1.396 121.792 120.200 0.326 0.000 2.290 198 E HA 0.372 4.722 4.350 -0.000 0.000 0.274 198 E C -0.650 175.860 176.600 -0.150 0.000 0.889 198 E CA -0.575 55.884 56.400 0.097 0.000 0.760 198 E CB 1.150 30.870 29.700 0.034 0.000 1.206 198 E HN 0.289 nan 8.360 nan 0.000 0.419 199 I N 4.867 125.151 120.570 -0.476 0.000 2.919 199 I HA -0.115 4.055 4.170 -0.000 0.000 0.299 199 I C 0.262 176.128 176.117 -0.419 0.000 1.221 199 I CA 0.730 61.511 61.300 -0.865 0.000 1.424 199 I CB 0.065 37.783 38.000 -0.470 0.000 1.358 199 I HN 0.858 nan 8.210 nan 0.000 0.551 200 C N 4.853 124.005 119.300 -0.248 0.000 3.596 200 C HA 0.758 5.218 4.460 -0.000 0.000 0.268 200 C C 0.544 175.746 174.990 0.354 0.000 1.912 200 C CA 0.051 59.056 59.018 -0.021 0.000 1.721 200 C CB -1.016 26.665 27.740 -0.099 0.000 3.328 200 C HN 1.287 nan 8.230 nan 0.000 0.500 201 G N 1.391 110.359 108.800 0.279 0.000 2.447 201 G HA2 0.013 3.973 3.960 -0.000 0.000 0.220 201 G HA3 0.013 3.973 3.960 -0.000 0.000 0.220 201 G C 0.576 175.538 174.900 0.103 0.000 1.261 201 G CA 0.023 45.341 45.100 0.362 0.000 1.000 201 G HN 0.490 nan 8.290 nan 0.000 0.515 202 S N 0.337 115.940 115.700 -0.161 0.000 2.400 202 S HA -0.141 4.329 4.470 -0.000 0.000 0.234 202 S C 1.487 175.749 174.600 -0.564 0.000 1.049 202 S CA 1.890 59.820 58.200 -0.450 0.000 1.039 202 S CB -0.209 62.581 63.200 -0.683 0.000 0.856 202 S HN 0.572 nan 8.310 nan 0.000 0.465 203 N N -0.560 117.421 118.700 -1.199 0.000 2.365 203 N HA 0.119 4.859 4.740 -0.000 0.000 0.257 203 N C 0.608 176.028 175.510 -0.149 0.000 1.287 203 N CA -0.012 52.677 53.050 -0.601 0.000 0.882 203 N CB 0.416 38.550 38.487 -0.588 0.000 1.250 203 N HN 0.396 nan 8.380 nan 0.000 0.507 204 H N 1.598 120.587 119.070 -0.136 0.000 2.325 204 H HA -0.098 4.458 4.556 -0.000 0.000 0.293 204 H C 1.357 176.631 175.328 -0.090 0.000 1.106 204 H CA 2.399 58.478 56.048 0.052 0.000 1.247 204 H CB 0.054 29.833 29.762 0.028 0.000 1.359 204 H HN 0.030 nan 8.280 nan 0.000 0.488 205 S N -0.986 114.378 115.700 -0.560 0.000 2.603 205 S HA -0.002 4.468 4.470 -0.000 0.000 0.229 205 S C 0.298 174.499 174.600 -0.666 0.000 0.972 205 S CA 0.599 58.260 58.200 -0.898 0.000 0.935 205 S CB -0.030 62.435 63.200 -1.225 0.000 0.769 205 S HN 0.439 nan 8.310 nan 0.000 0.536 206 F N 1.619 121.585 119.950 0.026 0.000 2.688 206 F HA 0.408 4.935 4.527 -0.000 0.000 0.376 206 F C 0.141 176.052 175.800 0.184 0.000 1.428 206 F CA -0.709 57.342 58.000 0.084 0.000 1.156 206 F CB 0.313 39.337 39.000 0.040 0.000 1.141 206 F HN 0.098 nan 8.300 nan 0.000 0.521 207 M N 0.272 120.072 119.600 0.332 0.000 3.093 207 M HA 0.446 4.926 4.480 -0.000 0.000 0.336 207 M C -3.362 173.244 176.300 0.510 0.000 1.637 207 M CA -1.440 54.093 55.300 0.389 0.000 0.543 207 M CB 0.727 33.494 32.600 0.277 0.000 1.571 207 M HN -0.254 nan 8.290 nan 0.000 0.431 208 P HA 0.615 nan 4.420 nan 0.000 0.302 208 P C -0.755 176.706 177.300 0.268 0.000 1.307 208 P CA -0.281 63.003 63.100 0.306 0.000 0.754 208 P CB 1.550 33.395 31.700 0.242 0.000 1.298 209 I N -0.931 119.659 120.570 0.033 0.000 2.499 209 I HA 0.302 4.472 4.170 -0.000 0.000 0.288 209 I C -0.883 175.139 176.117 -0.158 0.000 1.048 209 I CA -0.803 60.403 61.300 -0.157 0.000 1.062 209 I CB 2.290 39.915 38.000 -0.624 0.000 1.238 209 I HN -0.054 nan 8.210 nan 0.000 0.426 210 V N 6.809 126.622 119.914 -0.169 0.000 2.525 210 V HA 0.464 4.584 4.120 -0.000 0.000 0.299 210 V C -0.264 175.675 176.094 -0.258 0.000 1.034 210 V CA -0.623 61.456 62.300 -0.369 0.000 0.863 210 V CB 1.754 33.317 31.823 -0.434 0.000 0.999 210 V HN 0.444 nan 8.190 nan 0.000 0.423 211 L N 3.569 124.649 121.223 -0.239 0.000 2.307 211 L HA 0.646 4.986 4.340 -0.000 0.000 0.282 211 L C 0.106 176.899 176.870 -0.130 0.000 1.051 211 L CA -0.342 54.428 54.840 -0.116 0.000 0.804 211 L CB 1.595 43.653 42.059 -0.001 0.000 1.197 211 L HN 0.715 nan 8.230 nan 0.000 0.431 212 E N 3.730 123.857 120.200 -0.121 0.000 2.102 212 E HA 0.335 4.685 4.350 -0.000 0.000 0.263 212 E C -1.381 175.179 176.600 -0.066 0.000 0.894 212 E CA -0.665 55.656 56.400 -0.131 0.000 0.746 212 E CB 1.068 30.653 29.700 -0.192 0.000 1.129 212 E HN 0.398 nan 8.360 nan 0.000 0.416 213 L N 6.009 127.235 121.223 0.004 0.000 2.272 213 L HA 0.444 4.784 4.340 -0.000 0.000 0.289 213 L C -0.144 176.736 176.870 0.016 0.000 1.032 213 L CA -0.609 54.255 54.840 0.040 0.000 0.810 213 L CB 0.866 43.014 42.059 0.148 0.000 1.205 213 L HN 0.495 nan 8.230 nan 0.000 0.422 214 V N 2.567 122.495 119.914 0.022 0.000 3.102 214 V HA 0.702 4.822 4.120 -0.000 0.000 0.312 214 V C -2.666 173.489 176.094 0.101 0.000 1.135 214 V CA -2.662 59.660 62.300 0.036 0.000 1.022 214 V CB 1.924 33.781 31.823 0.057 0.000 1.056 214 V HN 0.473 nan 8.190 nan 0.000 0.436 215 P HA 0.080 nan 4.420 nan 0.000 0.266 215 P C 0.763 178.230 177.300 0.278 0.000 1.193 215 P CA 0.022 63.246 63.100 0.207 0.000 0.770 215 P CB 0.493 32.373 31.700 0.300 0.000 0.836 216 L N 4.082 125.438 121.223 0.220 0.000 2.013 216 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 216 L C 1.975 179.024 176.870 0.298 0.000 1.073 216 L CA 2.062 57.062 54.840 0.267 0.000 0.753 216 L CB -0.875 41.297 42.059 0.187 0.000 0.890 216 L HN 0.251 nan 8.230 nan 0.000 0.432 217 K N -0.999 119.523 120.400 0.202 0.000 2.044 217 K HA -0.239 4.081 4.320 -0.000 0.000 0.210 217 K C 2.172 178.799 176.600 0.044 0.000 1.049 217 K CA 2.329 58.666 56.287 0.083 0.000 0.927 217 K CB -0.626 31.866 32.500 -0.012 0.000 0.713 217 K HN 0.450 nan 8.250 nan 0.000 0.443 218 Y N -0.353 120.028 120.300 0.135 0.000 2.200 218 Y HA -0.215 4.335 4.550 -0.000 0.000 0.290 218 Y C 2.217 178.246 175.900 0.217 0.000 1.137 218 Y CA 1.262 59.446 58.100 0.140 0.000 1.163 218 Y CB -0.537 37.989 38.460 0.110 0.000 0.988 218 Y HN 0.040 nan 8.280 nan 0.000 0.518 219 F N 1.356 121.468 119.950 0.270 0.000 2.120 219 F HA -0.263 4.264 4.527 0.000 0.000 0.300 219 F C 1.976 177.960 175.800 0.306 0.000 1.095 219 F CA 1.987 60.155 58.000 0.280 0.000 1.249 219 F CB -0.398 38.739 39.000 0.229 0.000 0.995 219 F HN 0.074 nan 8.300 nan 0.000 0.480 220 E N -0.018 120.241 120.200 0.098 0.000 2.072 220 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 220 E C 2.217 178.753 176.600 -0.106 0.000 0.985 220 E CA 1.195 57.543 56.400 -0.086 0.000 0.801 220 E CB -0.192 29.511 29.700 0.005 0.000 0.750 220 E HN 0.364 nan 8.360 nan 0.000 0.452 221 K N 0.118 120.498 120.400 -0.033 0.000 2.020 221 K HA -0.236 4.084 4.320 -0.000 0.000 0.212 221 K C 1.859 178.445 176.600 -0.024 0.000 1.050 221 K CA 1.792 58.054 56.287 -0.042 0.000 0.929 221 K CB -0.297 32.185 32.500 -0.030 0.000 0.714 221 K HN 0.217 nan 8.250 nan 0.000 0.443 222 W N 1.442 122.663 121.300 -0.132 0.000 2.335 222 W HA -0.229 4.431 4.660 0.000 0.000 0.311 222 W C 2.105 178.472 176.519 -0.254 0.000 1.213 222 W CA 2.071 59.322 57.345 -0.158 0.000 1.274 222 W CB -0.563 28.829 29.460 -0.114 0.000 1.148 222 W HN -0.041 nan 8.180 nan 0.000 0.498 223 S N 0.835 116.214 115.700 -0.535 0.000 2.368 223 S HA -0.308 4.162 4.470 -0.000 0.000 0.226 223 S C 2.054 176.318 174.600 -0.560 0.000 1.044 223 S CA 2.116 59.855 58.200 -0.770 0.000 1.062 223 S CB -1.355 61.517 63.200 -0.545 0.000 0.931 223 S HN 0.475 nan 8.310 nan 0.000 0.440 224 A N 1.720 124.326 122.820 -0.356 0.000 1.865 224 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 224 A C 2.341 179.770 177.584 -0.258 0.000 1.191 224 A CA 2.225 54.112 52.037 -0.249 0.000 0.623 224 A CB -1.238 17.659 19.000 -0.172 0.000 0.826 224 A HN 0.649 nan 8.150 nan 0.000 0.444 225 S N -1.706 113.833 115.700 -0.270 0.000 2.528 225 S HA -0.132 4.338 4.470 -0.000 0.000 0.244 225 S C 1.514 175.943 174.600 -0.286 0.000 0.982 225 S CA 1.821 59.886 58.200 -0.226 0.000 0.953 225 S CB -0.333 62.768 63.200 -0.165 0.000 0.754 225 S HN 0.444 nan 8.310 nan 0.000 0.529 226 M N 0.625 119.975 119.600 -0.416 0.000 2.337 226 M HA 0.464 4.944 4.480 -0.000 0.000 0.256 226 M C 0.179 176.302 176.300 -0.295 0.000 1.075 226 M CA -0.403 54.607 55.300 -0.483 0.000 1.024 226 M CB -0.536 31.504 32.600 -0.932 0.000 1.429 226 M HN 0.315 nan 8.290 nan 0.000 0.497 227 L N 0.000 121.088 121.223 -0.225 0.000 2.949 227 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 227 L CA 0.000 54.754 54.840 -0.143 0.000 0.813 227 L CB 0.000 41.998 42.059 -0.101 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502