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 2eik_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 0.000 177.467 177.584 -0.195 0.000 1.274 2 A CA 0.000 51.878 52.037 -0.265 0.000 0.836 2 A CB 0.000 18.852 19.000 -0.247 0.000 0.831 3 Y N -0.709 119.575 120.300 -0.026 0.000 2.567 3 Y HA 0.829 5.379 4.550 -0.000 0.000 0.333 3 Y C -2.647 173.238 175.900 -0.026 0.000 1.106 3 Y CA -3.326 54.757 58.100 -0.029 0.000 1.157 3 Y CB -0.266 38.183 38.460 -0.018 0.000 1.277 3 Y HN 0.421 nan 8.280 nan 0.000 0.490 4 P HA 0.096 nan 4.420 nan 0.000 0.266 4 P C -0.262 177.102 177.300 0.107 0.000 1.195 4 P CA 0.438 63.582 63.100 0.073 0.000 0.768 4 P CB 0.264 32.002 31.700 0.063 0.000 0.838 5 M N -1.525 118.097 119.600 0.037 0.000 2.818 5 M HA -0.276 4.204 4.480 -0.000 0.000 0.194 5 M C 0.263 176.591 176.300 0.047 0.000 0.586 5 M CA 0.795 56.118 55.300 0.039 0.000 0.664 5 M CB -1.283 31.352 32.600 0.059 0.000 2.418 5 M HN 0.525 nan 8.290 nan 0.000 0.517 6 Q N 0.842 120.619 119.800 -0.039 0.000 2.330 6 Q HA 0.186 4.526 4.340 -0.000 0.000 0.279 6 Q C 0.750 176.702 176.000 -0.080 0.000 1.024 6 Q CA 0.120 55.850 55.803 -0.121 0.000 0.900 6 Q CB 0.702 29.082 28.738 -0.596 0.000 1.221 6 Q HN 0.611 nan 8.270 nan 0.000 0.396 7 L N 2.576 123.788 121.223 -0.019 0.000 2.388 7 L HA 0.328 4.668 4.340 -0.000 0.000 0.209 7 L C 1.115 177.932 176.870 -0.088 0.000 1.061 7 L CA 0.466 55.287 54.840 -0.031 0.000 0.834 7 L CB 0.039 42.112 42.059 0.025 0.000 1.029 7 L HN 0.753 nan 8.230 nan 0.000 0.473 8 G N -0.919 107.836 108.800 -0.075 0.000 3.039 8 G HA2 0.397 4.357 3.960 -0.000 0.000 0.159 8 G HA3 0.397 4.357 3.960 -0.000 0.000 0.159 8 G C -0.853 173.906 174.900 -0.235 0.000 1.284 8 G CA -0.600 44.398 45.100 -0.169 0.000 0.996 8 G HN -0.163 nan 8.290 nan 0.000 0.592 9 F N 0.880 120.809 119.950 -0.036 0.000 2.450 9 F HA 0.266 4.793 4.527 -0.000 0.000 0.339 9 F C 1.332 177.119 175.800 -0.022 0.000 1.146 9 F CA -0.181 57.784 58.000 -0.058 0.000 1.267 9 F CB 0.802 39.763 39.000 -0.065 0.000 1.178 9 F HN 0.213 nan 8.300 nan 0.000 0.585 10 Q N 1.054 120.974 119.800 0.200 0.000 2.421 10 Q HA 0.029 4.369 4.340 -0.000 0.000 0.255 10 Q C -0.881 175.214 176.000 0.159 0.000 1.013 10 Q CA -0.520 55.366 55.803 0.139 0.000 0.895 10 Q CB 0.372 29.169 28.738 0.097 0.000 1.271 10 Q HN 0.449 nan 8.270 nan 0.000 0.460 11 D N 1.034 121.539 120.400 0.174 0.000 2.493 11 D HA 0.113 4.753 4.640 -0.000 0.000 0.240 11 D C -0.514 175.818 176.300 0.053 0.000 1.142 11 D CA 0.289 54.361 54.000 0.121 0.000 0.872 11 D CB 0.493 41.372 40.800 0.132 0.000 1.173 11 D HN 0.546 nan 8.370 nan 0.000 0.467 12 A N 2.657 125.478 122.820 0.001 0.000 2.546 12 A HA 0.182 4.502 4.320 -0.000 0.000 0.243 12 A C 1.167 178.706 177.584 -0.076 0.000 1.063 12 A CA 0.191 52.192 52.037 -0.060 0.000 0.757 12 A CB 0.212 19.162 19.000 -0.084 0.000 0.991 12 A HN 0.597 nan 8.150 nan 0.000 0.503 13 T N 1.094 115.557 114.554 -0.152 0.000 2.990 13 T HA 0.146 4.496 4.350 -0.000 0.000 0.249 13 T C 0.891 175.461 174.700 -0.217 0.000 1.039 13 T CA 0.878 62.822 62.100 -0.260 0.000 1.036 13 T CB -0.064 68.449 68.868 -0.592 0.000 0.994 13 T HN 0.944 nan 8.240 nan 0.000 0.489 14 S N 0.852 116.451 115.700 -0.168 0.000 2.648 14 S HA 0.509 4.979 4.470 -0.000 0.000 0.305 14 S C -2.495 172.054 174.600 -0.086 0.000 1.094 14 S CA -1.513 56.613 58.200 -0.125 0.000 0.983 14 S CB 2.099 65.224 63.200 -0.124 0.000 1.101 14 S HN -0.203 nan 8.310 nan 0.000 0.514 15 P HA -0.023 nan 4.420 nan 0.000 0.217 15 P C 1.354 178.630 177.300 -0.040 0.000 1.150 15 P CA 0.600 63.679 63.100 -0.035 0.000 0.832 15 P CB 0.005 31.691 31.700 -0.024 0.000 0.787 16 I N -1.324 119.212 120.570 -0.057 0.000 2.179 16 I HA -0.185 3.985 4.170 -0.000 0.000 0.242 16 I C 2.143 178.205 176.117 -0.091 0.000 1.088 16 I CA 1.667 62.928 61.300 -0.065 0.000 1.357 16 I CB -1.165 36.794 38.000 -0.069 0.000 1.051 16 I HN 0.042 nan 8.210 nan 0.000 0.409 17 M N 0.765 120.296 119.600 -0.114 0.000 2.213 17 M HA -0.203 4.277 4.480 -0.000 0.000 0.263 17 M C 2.065 178.263 176.300 -0.170 0.000 1.062 17 M CA 1.658 56.863 55.300 -0.159 0.000 1.105 17 M CB -0.573 31.931 32.600 -0.160 0.000 1.385 17 M HN 0.172 nan 8.290 nan 0.000 0.417 18 E N -0.696 119.428 120.200 -0.127 0.000 2.072 18 E HA -0.247 4.103 4.350 -0.000 0.000 0.191 18 E C 1.838 178.334 176.600 -0.174 0.000 0.985 18 E CA 1.291 57.600 56.400 -0.151 0.000 0.801 18 E CB -0.027 29.651 29.700 -0.038 0.000 0.750 18 E HN 0.490 nan 8.360 nan 0.000 0.452 19 E N 0.604 120.780 120.200 -0.041 0.000 2.085 19 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 19 E C 2.007 178.623 176.600 0.027 0.000 0.994 19 E CA 0.977 57.402 56.400 0.041 0.000 0.801 19 E CB -0.180 29.527 29.700 0.011 0.000 0.743 19 E HN 0.275 nan 8.360 nan 0.000 0.453 20 L N -0.259 120.930 121.223 -0.057 0.000 2.093 20 L HA -0.145 4.194 4.340 -0.000 0.000 0.208 20 L C 2.425 179.265 176.870 -0.050 0.000 1.085 20 L CA 0.714 55.531 54.840 -0.039 0.000 0.755 20 L CB -0.388 41.555 42.059 -0.193 0.000 0.904 20 L HN 0.204 nan 8.230 nan 0.000 0.435 21 L N -1.042 120.061 121.223 -0.200 0.000 2.017 21 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 21 L C 2.819 179.660 176.870 -0.049 0.000 1.073 21 L CA 1.105 55.849 54.840 -0.160 0.000 0.745 21 L CB -0.867 41.031 42.059 -0.269 0.000 0.894 21 L HN 0.374 nan 8.230 nan 0.000 0.432 22 H N -1.134 118.003 119.070 0.112 0.000 2.389 22 H HA -0.193 4.363 4.556 0.000 0.000 0.299 22 H C 2.051 177.473 175.328 0.157 0.000 1.081 22 H CA 1.602 57.719 56.048 0.115 0.000 1.345 22 H CB -0.570 29.245 29.762 0.088 0.000 1.393 22 H HN 0.343 nan 8.280 nan 0.000 0.520 23 F N 1.273 121.309 119.950 0.143 0.000 2.146 23 F HA -0.201 4.326 4.527 0.000 0.000 0.298 23 F C 2.873 178.783 175.800 0.183 0.000 1.096 23 F CA 1.468 59.545 58.000 0.129 0.000 1.275 23 F CB -0.215 38.826 39.000 0.069 0.000 1.008 23 F HN 0.199 nan 8.300 nan 0.000 0.480 24 H N -0.160 118.866 119.070 -0.074 0.000 2.389 24 H HA -0.155 4.401 4.556 0.000 0.000 0.299 24 H C 1.493 176.766 175.328 -0.091 0.000 1.081 24 H CA 1.820 57.792 56.048 -0.127 0.000 1.345 24 H CB -0.199 29.660 29.762 0.160 0.000 1.393 24 H HN 0.265 nan 8.280 nan 0.000 0.520 25 D N -0.317 120.024 120.400 -0.099 0.000 2.097 25 D HA -0.167 4.473 4.640 -0.000 0.000 0.195 25 D C 2.142 178.367 176.300 -0.126 0.000 0.989 25 D CA 1.504 55.444 54.000 -0.100 0.000 0.827 25 D CB -0.618 40.230 40.800 0.080 0.000 0.966 25 D HN 0.595 nan 8.370 nan 0.000 0.456 26 H N 0.144 119.120 119.070 -0.157 0.000 2.319 26 H HA -0.090 4.466 4.556 -0.000 0.000 0.299 26 H C 1.752 176.935 175.328 -0.240 0.000 1.092 26 H CA 2.584 58.546 56.048 -0.144 0.000 1.302 26 H CB -0.178 29.540 29.762 -0.074 0.000 1.373 26 H HN -0.027 nan 8.280 nan 0.000 0.497 27 T N 0.959 115.248 114.554 -0.441 0.000 2.777 27 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 27 T C 1.992 176.437 174.700 -0.426 0.000 1.040 27 T CA 1.109 62.921 62.100 -0.480 0.000 1.141 27 T CB -0.415 68.111 68.868 -0.570 0.000 0.868 27 T HN 0.223 nan 8.240 nan 0.000 0.444 28 L N 1.033 121.949 121.223 -0.512 0.000 2.131 28 L HA 0.090 4.430 4.340 -0.000 0.000 0.210 28 L C 2.285 178.922 176.870 -0.388 0.000 1.092 28 L CA 1.579 56.091 54.840 -0.545 0.000 0.759 28 L CB -0.653 40.992 42.059 -0.691 0.000 0.903 28 L HN 0.250 nan 8.230 nan 0.000 0.435 29 M N -1.219 118.238 119.600 -0.238 0.000 2.117 29 M HA -0.223 4.257 4.480 -0.000 0.000 0.262 29 M C 2.178 178.424 176.300 -0.090 0.000 1.065 29 M CA 1.931 57.185 55.300 -0.077 0.000 1.114 29 M CB -0.150 32.400 32.600 -0.084 0.000 1.361 29 M HN 0.329 nan 8.290 nan 0.000 0.408 30 I N -0.559 119.891 120.570 -0.201 0.000 2.226 30 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 30 I C 2.244 178.295 176.117 -0.110 0.000 1.100 30 I CA 0.938 62.144 61.300 -0.157 0.000 1.374 30 I CB -0.469 37.404 38.000 -0.212 0.000 1.057 30 I HN 0.124 nan 8.210 nan 0.000 0.413 31 V N 0.636 120.443 119.914 -0.178 0.000 2.343 31 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 31 V C 2.259 178.301 176.094 -0.087 0.000 1.051 31 V CA 2.060 64.254 62.300 -0.176 0.000 1.036 31 V CB -0.638 31.001 31.823 -0.305 0.000 0.654 31 V HN 0.301 nan 8.190 nan 0.000 0.451 32 F N -1.273 118.633 119.950 -0.073 0.000 2.102 32 F HA -0.196 4.331 4.527 0.000 0.000 0.298 32 F C 2.285 178.059 175.800 -0.045 0.000 1.105 32 F CA 0.852 58.819 58.000 -0.055 0.000 1.239 32 F CB -0.207 38.757 39.000 -0.060 0.000 0.991 32 F HN 0.136 nan 8.300 nan 0.000 0.474 33 L N 0.534 121.846 121.223 0.148 0.000 1.989 33 L HA -0.235 4.105 4.340 -0.000 0.000 0.211 33 L C 2.180 179.082 176.870 0.054 0.000 1.071 33 L CA 1.798 56.680 54.840 0.069 0.000 0.749 33 L CB -1.050 41.024 42.059 0.026 0.000 0.890 33 L HN 0.109 nan 8.230 nan 0.000 0.431 34 I N -0.957 119.633 120.570 0.034 0.000 2.226 34 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 34 I C 2.526 178.663 176.117 0.035 0.000 1.100 34 I CA 1.387 62.701 61.300 0.024 0.000 1.374 34 I CB -0.412 37.587 38.000 -0.000 0.000 1.057 34 I HN 0.344 nan 8.210 nan 0.000 0.413 35 S N 0.291 116.022 115.700 0.051 0.000 2.383 35 S HA -0.158 4.312 4.470 -0.000 0.000 0.227 35 S C 2.124 176.768 174.600 0.073 0.000 1.026 35 S CA 1.136 59.371 58.200 0.059 0.000 0.981 35 S CB -0.703 62.544 63.200 0.078 0.000 0.818 35 S HN 0.548 nan 8.310 nan 0.000 0.472 36 S N 1.990 117.743 115.700 0.089 0.000 2.395 36 S HA 0.062 4.532 4.470 -0.000 0.000 0.225 36 S C 1.824 176.484 174.600 0.099 0.000 1.027 36 S CA 0.707 58.953 58.200 0.076 0.000 0.965 36 S CB -0.800 62.427 63.200 0.044 0.000 0.812 36 S HN 0.392 nan 8.310 nan 0.000 0.482 37 L N 2.130 123.407 121.223 0.090 0.000 1.994 37 L HA 0.016 4.356 4.340 -0.000 0.000 0.208 37 L C 2.480 179.424 176.870 0.122 0.000 1.071 37 L CA 1.597 56.511 54.840 0.123 0.000 0.745 37 L CB -0.864 41.246 42.059 0.084 0.000 0.892 37 L HN 0.223 nan 8.230 nan 0.000 0.431 38 V N -0.406 119.544 119.914 0.060 0.000 2.332 38 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 38 V C 2.518 178.623 176.094 0.019 0.000 1.055 38 V CA 1.832 64.143 62.300 0.018 0.000 1.038 38 V CB -0.724 31.094 31.823 -0.009 0.000 0.651 38 V HN 0.538 nan 8.190 nan 0.000 0.450 39 L N -0.689 120.562 121.223 0.046 0.000 2.083 39 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 39 L C 2.261 179.164 176.870 0.055 0.000 1.083 39 L CA 2.076 56.940 54.840 0.040 0.000 0.752 39 L CB -0.943 41.148 42.059 0.053 0.000 0.899 39 L HN 0.483 nan 8.230 nan 0.000 0.433 40 Y N 0.144 120.441 120.300 -0.005 0.000 2.089 40 Y HA -0.237 4.313 4.550 -0.000 0.000 0.282 40 Y C 2.382 178.282 175.900 -0.001 0.000 1.139 40 Y CA 2.079 60.177 58.100 -0.003 0.000 1.123 40 Y CB -0.536 37.924 38.460 -0.000 0.000 0.980 40 Y HN 0.196 nan 8.280 nan 0.000 0.493 41 I N -0.011 120.426 120.570 -0.221 0.000 2.248 41 I HA -0.369 3.801 4.170 -0.000 0.000 0.248 41 I C 2.453 178.431 176.117 -0.232 0.000 1.107 41 I CA 1.596 62.730 61.300 -0.278 0.000 1.373 41 I CB -0.446 37.507 38.000 -0.079 0.000 1.055 41 I HN 0.306 nan 8.210 nan 0.000 0.418 42 I N 0.506 120.989 120.570 -0.146 0.000 2.127 42 I HA -0.343 3.827 4.170 -0.000 0.000 0.241 42 I C 2.785 178.822 176.117 -0.134 0.000 1.075 42 I CA 2.012 63.246 61.300 -0.110 0.000 1.334 42 I CB -0.443 37.517 38.000 -0.066 0.000 1.040 42 I HN 0.356 nan 8.210 nan 0.000 0.405 43 S N 1.062 116.668 115.700 -0.158 0.000 2.399 43 S HA -0.201 4.269 4.470 -0.000 0.000 0.231 43 S C 1.958 176.438 174.600 -0.201 0.000 1.022 43 S CA 1.043 59.157 58.200 -0.143 0.000 0.983 43 S CB -0.785 62.363 63.200 -0.087 0.000 0.803 43 S HN 0.402 nan 8.310 nan 0.000 0.480 44 L N 0.850 121.853 121.223 -0.366 0.000 2.093 44 L HA 0.137 4.477 4.340 -0.000 0.000 0.208 44 L C 2.356 179.130 176.870 -0.160 0.000 1.085 44 L CA 1.655 56.300 54.840 -0.324 0.000 0.755 44 L CB -0.632 41.116 42.059 -0.519 0.000 0.904 44 L HN 0.210 nan 8.230 nan 0.000 0.435 45 M N -0.966 118.551 119.600 -0.138 0.000 2.319 45 M HA -0.062 4.418 4.480 -0.000 0.000 0.265 45 M C 1.951 178.218 176.300 -0.055 0.000 1.068 45 M CA 1.329 56.584 55.300 -0.075 0.000 1.118 45 M CB -0.826 31.735 32.600 -0.065 0.000 1.395 45 M HN 0.298 nan 8.290 nan 0.000 0.435 46 L N -0.262 120.923 121.223 -0.064 0.000 2.607 46 L HA 0.051 4.391 4.340 -0.000 0.000 0.228 46 L C 1.117 177.967 176.870 -0.034 0.000 1.123 46 L CA 0.366 55.181 54.840 -0.043 0.000 0.890 46 L CB -0.507 41.527 42.059 -0.043 0.000 1.103 46 L HN 0.292 nan 8.230 nan 0.000 0.468 47 T N -4.052 110.479 114.554 -0.038 0.000 3.275 47 T HA 0.189 4.539 4.350 -0.000 0.000 0.265 47 T C 0.240 174.932 174.700 -0.013 0.000 0.978 47 T CA -0.322 61.764 62.100 -0.023 0.000 0.923 47 T CB 0.190 69.044 68.868 -0.024 0.000 1.126 47 T HN 0.028 nan 8.240 nan 0.000 0.538 48 T N 0.131 114.679 114.554 -0.010 0.000 2.956 48 T HA 0.390 4.740 4.350 -0.000 0.000 0.312 48 T C 0.305 175.007 174.700 0.002 0.000 1.151 48 T CA -0.732 61.368 62.100 -0.001 0.000 1.024 48 T CB 1.506 70.375 68.868 0.002 0.000 1.140 48 T HN -0.111 nan 8.240 nan 0.000 0.473 49 K N 2.708 123.111 120.400 0.005 0.000 2.365 49 K HA 0.245 4.565 4.320 -0.000 0.000 0.197 49 K C 0.815 177.421 176.600 0.010 0.000 1.042 49 K CA 0.177 56.468 56.287 0.006 0.000 0.987 49 K CB -0.159 32.344 32.500 0.005 0.000 0.779 49 K HN 0.586 nan 8.250 nan 0.000 0.484 50 L N 1.959 123.189 121.223 0.012 0.000 2.456 50 L HA 0.020 4.360 4.340 -0.000 0.000 0.272 50 L C 0.779 177.667 176.870 0.029 0.000 1.189 50 L CA 0.176 55.027 54.840 0.017 0.000 0.846 50 L CB 0.527 42.596 42.059 0.017 0.000 1.111 50 L HN 0.116 nan 8.230 nan 0.000 0.475 51 T N -1.252 113.325 114.554 0.038 0.000 2.906 51 T HA 0.430 4.780 4.350 -0.000 0.000 0.295 51 T C -0.838 173.931 174.700 0.116 0.000 1.075 51 T CA -0.727 61.412 62.100 0.064 0.000 1.005 51 T CB 1.761 70.657 68.868 0.048 0.000 1.136 51 T HN 0.753 nan 8.240 nan 0.000 0.498 52 H N 0.938 120.011 119.070 0.005 0.000 3.093 52 H HA 0.331 4.887 4.556 0.000 0.000 0.311 52 H C 0.343 175.676 175.328 0.008 0.000 1.294 52 H CA -0.468 55.584 56.048 0.007 0.000 1.628 52 H CB 0.897 30.664 29.762 0.009 0.000 1.874 52 H HN 0.897 nan 8.280 nan 0.000 0.574 53 T N 0.354 115.012 114.554 0.172 0.000 3.069 53 T HA 0.092 4.442 4.350 -0.000 0.000 0.252 53 T C 1.035 175.760 174.700 0.042 0.000 1.053 53 T CA 0.197 62.331 62.100 0.056 0.000 0.964 53 T CB 0.166 69.060 68.868 0.044 0.000 1.005 53 T HN 0.405 nan 8.240 nan 0.000 0.532 54 S N 1.373 117.148 115.700 0.125 0.000 2.634 54 S HA 0.348 4.818 4.470 -0.000 0.000 0.261 54 S C 0.190 174.784 174.600 -0.010 0.000 1.271 54 S CA -0.554 57.697 58.200 0.085 0.000 0.985 54 S CB 0.186 63.478 63.200 0.154 0.000 0.968 54 S HN 0.254 nan 8.310 nan 0.000 0.568 55 T N 2.733 117.291 114.554 0.007 0.000 2.871 55 T HA 0.175 4.525 4.350 -0.000 0.000 0.296 55 T C 0.011 174.690 174.700 -0.035 0.000 0.998 55 T CA 0.559 62.647 62.100 -0.019 0.000 1.162 55 T CB -0.471 68.398 68.868 0.002 0.000 0.947 55 T HN 0.513 nan 8.240 nan 0.000 0.536 56 M N 2.914 122.465 119.600 -0.081 0.000 2.336 56 M HA 0.315 4.795 4.480 -0.000 0.000 0.342 56 M C 0.026 176.307 176.300 -0.031 0.000 1.128 56 M CA -0.822 54.429 55.300 -0.082 0.000 1.016 56 M CB 1.436 33.946 32.600 -0.151 0.000 1.665 56 M HN 0.498 nan 8.290 nan 0.000 0.445 57 D N 1.342 121.732 120.400 -0.016 0.000 2.304 57 D HA 0.406 5.046 4.640 -0.000 0.000 0.250 57 D C 0.303 176.578 176.300 -0.042 0.000 1.107 57 D CA 0.170 54.158 54.000 -0.021 0.000 0.885 57 D CB 1.360 42.150 40.800 -0.016 0.000 1.192 57 D HN 0.687 nan 8.370 nan 0.000 0.436 58 A N 3.164 125.958 122.820 -0.043 0.000 2.035 58 A HA 0.022 4.342 4.320 -0.000 0.000 0.208 58 A C 1.221 178.731 177.584 -0.123 0.000 1.206 58 A CA 0.014 52.007 52.037 -0.074 0.000 0.773 58 A CB -0.142 18.852 19.000 -0.011 0.000 0.878 58 A HN 0.540 nan 8.150 nan 0.000 0.469 59 Q N 1.247 120.998 119.800 -0.081 0.000 2.903 59 Q HA 0.183 4.523 4.340 -0.000 0.000 0.243 59 Q C -0.005 175.931 176.000 -0.107 0.000 1.366 59 Q CA 1.216 56.968 55.803 -0.085 0.000 0.898 59 Q CB -0.636 28.074 28.738 -0.048 0.000 1.718 59 Q HN 0.746 nan 8.270 nan 0.000 0.557 60 E N -0.864 119.235 120.200 -0.168 0.000 2.241 60 E HA -0.042 4.308 4.350 -0.000 0.000 0.264 60 E C 0.692 177.135 176.600 -0.261 0.000 1.091 60 E CA 0.274 56.574 56.400 -0.166 0.000 1.872 60 E CB -0.613 29.013 29.700 -0.123 0.000 3.264 60 E HN 0.084 nan 8.360 nan 0.000 1.030 61 V N 1.807 121.487 119.914 -0.389 0.000 2.667 61 V HA -0.078 4.042 4.120 -0.000 0.000 0.252 61 V C 1.517 176.962 176.094 -1.082 0.000 1.065 61 V CA 2.074 63.986 62.300 -0.648 0.000 1.083 61 V CB -0.143 31.235 31.823 -0.741 0.000 0.692 61 V HN 0.308 nan 8.190 nan 0.000 0.468 62 E N -0.444 119.232 120.200 -0.872 0.000 2.268 62 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 62 E C 2.083 178.467 176.600 -0.359 0.000 0.995 62 E CA 1.545 57.489 56.400 -0.760 0.000 0.836 62 E CB -0.150 29.396 29.700 -0.257 0.000 0.763 62 E HN 0.633 nan 8.360 nan 0.000 0.491 63 T N 1.614 116.007 114.554 -0.268 0.000 2.737 63 T HA -0.086 4.264 4.350 -0.000 0.000 0.265 63 T C 2.089 176.735 174.700 -0.089 0.000 1.038 63 T CA 0.740 62.765 62.100 -0.125 0.000 1.144 63 T CB -0.133 68.674 68.868 -0.101 0.000 0.866 63 T HN 0.112 nan 8.240 nan 0.000 0.434 64 I N 0.603 121.086 120.570 -0.145 0.000 2.099 64 I HA -0.159 4.011 4.170 -0.000 0.000 0.239 64 I C 2.136 178.313 176.117 0.101 0.000 1.066 64 I CA 1.408 62.684 61.300 -0.039 0.000 1.324 64 I CB -0.477 37.489 38.000 -0.058 0.000 1.037 64 I HN 0.505 nan 8.210 nan 0.000 0.401 65 W N 0.615 121.922 121.300 0.012 0.000 3.468 65 W HA 0.256 4.916 4.660 -0.000 0.000 0.352 65 W C 1.045 177.571 176.519 0.011 0.000 1.212 65 W CA -0.188 57.164 57.345 0.012 0.000 1.770 65 W CB -1.337 28.130 29.460 0.011 0.000 1.005 65 W HN -0.183 nan 8.180 nan 0.000 0.766 66 T N -0.084 114.616 114.554 0.244 0.000 3.115 66 T HA 0.077 4.427 4.350 -0.000 0.000 0.256 66 T C 1.688 176.449 174.700 0.101 0.000 0.970 66 T CA 0.308 62.507 62.100 0.165 0.000 1.010 66 T CB 0.150 69.088 68.868 0.118 0.000 1.151 66 T HN -0.082 nan 8.240 nan 0.000 0.479 67 I N 1.642 122.258 120.570 0.076 0.000 2.333 67 I HA 0.062 4.232 4.170 -0.000 0.000 0.246 67 I C 2.164 178.319 176.117 0.064 0.000 1.106 67 I CA 0.976 62.310 61.300 0.056 0.000 1.411 67 I CB -1.110 36.910 38.000 0.034 0.000 1.082 67 I HN 0.197 nan 8.210 nan 0.000 0.420 68 L N 1.125 122.396 121.223 0.079 0.000 1.970 68 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 68 L C -0.268 176.646 176.870 0.073 0.000 1.071 68 L CA 2.569 57.455 54.840 0.077 0.000 0.751 68 L CB -1.906 40.210 42.059 0.096 0.000 0.889 68 L HN 0.117 nan 8.230 nan 0.000 0.432 69 P HA -0.182 nan 4.420 nan 0.000 0.215 69 P C 1.466 178.801 177.300 0.059 0.000 1.153 69 P CA 1.839 64.978 63.100 0.066 0.000 0.853 69 P CB -0.093 31.649 31.700 0.069 0.000 0.788 70 A N -0.627 122.230 122.820 0.062 0.000 1.883 70 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 70 A C 2.215 179.831 177.584 0.054 0.000 1.186 70 A CA 1.604 53.674 52.037 0.055 0.000 0.624 70 A CB -1.663 17.368 19.000 0.051 0.000 0.822 70 A HN 0.114 nan 8.150 nan 0.000 0.444 71 I N -0.484 120.118 120.570 0.054 0.000 2.226 71 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 71 I C 2.296 178.451 176.117 0.062 0.000 1.100 71 I CA 1.352 62.684 61.300 0.054 0.000 1.374 71 I CB -0.319 37.711 38.000 0.049 0.000 1.057 71 I HN 0.319 nan 8.210 nan 0.000 0.413 72 I N 0.463 121.069 120.570 0.059 0.000 2.226 72 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 72 I C 2.404 178.567 176.117 0.077 0.000 1.100 72 I CA 1.435 62.771 61.300 0.060 0.000 1.374 72 I CB -0.270 37.753 38.000 0.039 0.000 1.057 72 I HN 0.191 nan 8.210 nan 0.000 0.413 73 L N 0.219 121.484 121.223 0.070 0.000 2.083 73 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 73 L C 2.449 179.377 176.870 0.096 0.000 1.083 73 L CA 1.362 56.250 54.840 0.081 0.000 0.752 73 L CB -0.440 41.657 42.059 0.065 0.000 0.899 73 L HN 0.225 nan 8.230 nan 0.000 0.433 74 I N -0.839 119.780 120.570 0.083 0.000 2.394 74 I HA -0.250 3.920 4.170 -0.000 0.000 0.251 74 I C 2.147 178.324 176.117 0.101 0.000 1.136 74 I CA 0.705 62.052 61.300 0.079 0.000 1.425 74 I CB -0.104 37.932 38.000 0.059 0.000 1.079 74 I HN 0.188 nan 8.210 nan 0.000 0.425 75 L N 0.213 121.510 121.223 0.124 0.000 2.275 75 L HA -0.096 4.244 4.340 -0.000 0.000 0.215 75 L C 2.137 179.181 176.870 0.289 0.000 1.119 75 L CA 1.726 56.671 54.840 0.174 0.000 0.790 75 L CB -0.464 41.704 42.059 0.181 0.000 0.919 75 L HN 0.198 nan 8.230 nan 0.000 0.443 76 I N -1.880 118.858 120.570 0.280 0.000 2.556 76 I HA -0.070 4.100 4.170 -0.000 0.000 0.251 76 I C 2.462 178.772 176.117 0.322 0.000 1.105 76 I CA 0.775 62.309 61.300 0.390 0.000 1.436 76 I CB -0.437 37.734 38.000 0.286 0.000 1.139 76 I HN 0.105 nan 8.210 nan 0.000 0.438 77 A N 1.146 124.077 122.820 0.185 0.000 1.940 77 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 77 A C 2.168 179.783 177.584 0.052 0.000 1.176 77 A CA 1.441 53.541 52.037 0.106 0.000 0.631 77 A CB -0.659 18.390 19.000 0.082 0.000 0.814 77 A HN 0.256 nan 8.150 nan 0.000 0.446 78 L N 0.262 121.519 121.223 0.057 0.000 1.971 78 L HA -0.129 4.212 4.340 -0.000 0.000 0.215 78 L C -0.141 176.718 176.870 -0.018 0.000 1.072 78 L CA 2.680 57.532 54.840 0.020 0.000 0.758 78 L CB -1.694 40.378 42.059 0.022 0.000 0.889 78 L HN 0.297 nan 8.230 nan 0.000 0.433 79 P HA -0.095 nan 4.420 nan 0.000 0.222 79 P C 1.887 179.018 177.300 -0.282 0.000 1.153 79 P CA 1.305 64.356 63.100 -0.082 0.000 0.798 79 P CB 0.131 31.821 31.700 -0.017 0.000 0.796 80 S N -0.195 115.256 115.700 -0.414 0.000 2.368 80 S HA -0.069 4.401 4.470 -0.000 0.000 0.225 80 S C 1.988 176.392 174.600 -0.327 0.000 1.030 80 S CA 0.876 58.641 58.200 -0.727 0.000 0.999 80 S CB -0.883 62.024 63.200 -0.488 0.000 0.844 80 S HN 0.026 nan 8.310 nan 0.000 0.459 81 L N 1.020 122.167 121.223 -0.128 0.000 2.156 81 L HA 0.045 4.385 4.340 -0.000 0.000 0.208 81 L C 2.831 179.756 176.870 0.091 0.000 1.095 81 L CA 1.111 55.962 54.840 0.018 0.000 0.770 81 L CB -0.564 41.563 42.059 0.113 0.000 0.914 81 L HN 0.356 nan 8.230 nan 0.000 0.439 82 R N 1.272 121.776 120.500 0.007 0.000 2.073 82 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 82 R C 2.230 178.529 176.300 -0.001 0.000 1.134 82 R CA 1.649 57.762 56.100 0.021 0.000 0.952 82 R CB -0.256 30.032 30.300 -0.021 0.000 0.850 82 R HN 0.295 nan 8.270 nan 0.000 0.433 83 I N 0.950 121.464 120.570 -0.093 0.000 2.315 83 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 83 I C 2.367 178.414 176.117 -0.117 0.000 1.117 83 I CA 0.499 61.731 61.300 -0.114 0.000 1.404 83 I CB -0.276 37.609 38.000 -0.193 0.000 1.071 83 I HN 0.238 nan 8.210 nan 0.000 0.419 84 L N 0.443 121.573 121.223 -0.156 0.000 1.989 84 L HA -0.257 4.083 4.340 -0.000 0.000 0.211 84 L C 2.388 179.089 176.870 -0.282 0.000 1.071 84 L CA 2.114 56.810 54.840 -0.239 0.000 0.749 84 L CB -0.833 41.037 42.059 -0.315 0.000 0.890 84 L HN 0.142 nan 8.230 nan 0.000 0.431 85 Y N -1.344 118.914 120.300 -0.069 0.000 2.314 85 Y HA -0.214 4.336 4.550 -0.000 0.000 0.293 85 Y C 2.613 178.485 175.900 -0.047 0.000 1.129 85 Y CA 1.675 59.744 58.100 -0.052 0.000 1.201 85 Y CB -0.278 38.154 38.460 -0.047 0.000 0.999 85 Y HN 0.260 nan 8.280 nan 0.000 0.541 86 M N -0.441 119.199 119.600 0.066 0.000 2.117 86 M HA -0.275 4.205 4.480 -0.000 0.000 0.262 86 M C 1.903 178.195 176.300 -0.013 0.000 1.065 86 M CA 1.822 57.135 55.300 0.022 0.000 1.114 86 M CB -0.122 32.478 32.600 0.001 0.000 1.361 86 M HN 0.302 nan 8.290 nan 0.000 0.408 87 M N -0.481 119.090 119.600 -0.048 0.000 2.159 87 M HA -0.217 4.263 4.480 -0.000 0.000 0.263 87 M C 1.464 177.732 176.300 -0.054 0.000 1.063 87 M CA 1.864 57.127 55.300 -0.061 0.000 1.110 87 M CB -0.775 31.772 32.600 -0.089 0.000 1.374 87 M HN 0.305 nan 8.290 nan 0.000 0.411 88 D N 0.536 120.900 120.400 -0.059 0.000 2.312 88 D HA -0.042 4.598 4.640 -0.000 0.000 0.211 88 D C 0.050 176.349 176.300 -0.003 0.000 0.964 88 D CA 0.290 54.264 54.000 -0.043 0.000 0.877 88 D CB 0.194 40.953 40.800 -0.068 0.000 0.924 88 D HN 0.282 nan 8.370 nan 0.000 0.515 89 E N 0.280 120.487 120.200 0.012 0.000 2.604 89 E HA -0.069 4.281 4.350 -0.000 0.000 0.267 89 E C 0.146 176.747 176.600 0.003 0.000 0.970 89 E CA 0.070 56.480 56.400 0.016 0.000 0.956 89 E CB 0.684 30.391 29.700 0.012 0.000 0.939 89 E HN 0.327 nan 8.360 nan 0.000 0.465 90 I N 3.867 124.440 120.570 0.005 0.000 2.662 90 I HA -0.130 4.040 4.170 -0.000 0.000 0.285 90 I C 1.304 177.418 176.117 -0.004 0.000 1.161 90 I CA 0.404 61.704 61.300 -0.001 0.000 1.415 90 I CB 0.021 38.022 38.000 0.001 0.000 1.385 90 I HN 0.512 nan 8.210 nan 0.000 0.552 91 N N 5.099 123.794 118.700 -0.009 0.000 2.407 91 N HA 0.018 4.758 4.740 -0.000 0.000 0.182 91 N C -0.242 175.263 175.510 -0.008 0.000 1.079 91 N CA -0.019 53.025 53.050 -0.010 0.000 0.882 91 N CB 0.164 38.641 38.487 -0.017 0.000 1.106 91 N HN 0.577 nan 8.380 nan 0.000 0.461 92 N N 2.210 120.905 118.700 -0.009 0.000 2.482 92 N HA -0.072 4.668 4.740 -0.000 0.000 0.288 92 N C -2.589 172.918 175.510 -0.005 0.000 1.319 92 N CA 0.400 53.447 53.050 -0.005 0.000 0.671 92 N CB -0.204 38.283 38.487 0.001 0.000 0.911 92 N HN 0.322 nan 8.380 nan 0.000 0.531 93 P HA 0.160 nan 4.420 nan 0.000 0.274 93 P C 0.382 177.683 177.300 0.002 0.000 1.246 93 P CA -0.254 62.838 63.100 -0.014 0.000 0.795 93 P CB 0.654 32.336 31.700 -0.031 0.000 1.006 94 S N -0.317 115.389 115.700 0.009 0.000 2.524 94 S HA 0.270 4.740 4.470 -0.000 0.000 0.215 94 S C 0.474 175.107 174.600 0.054 0.000 0.986 94 S CA -0.145 58.081 58.200 0.043 0.000 0.911 94 S CB -0.189 63.043 63.200 0.054 0.000 0.805 94 S HN 0.420 nan 8.310 nan 0.000 0.501 95 L N 0.684 121.915 121.223 0.013 0.000 2.466 95 L HA 0.693 5.033 4.340 -0.000 0.000 0.258 95 L C -1.708 175.135 176.870 -0.044 0.000 0.973 95 L CA 0.016 54.862 54.840 0.011 0.000 0.826 95 L CB 2.112 44.193 42.059 0.036 0.000 1.372 95 L HN -0.054 nan 8.230 nan 0.000 0.409 96 T N 3.196 117.712 114.554 -0.064 0.000 2.841 96 T HA 0.768 5.118 4.350 -0.000 0.000 0.285 96 T C -1.248 173.362 174.700 -0.150 0.000 0.991 96 T CA -0.370 61.667 62.100 -0.106 0.000 0.966 96 T CB 1.567 70.377 68.868 -0.097 0.000 0.962 96 T HN 0.423 nan 8.240 nan 0.000 0.438 97 V N 3.763 123.538 119.914 -0.232 0.000 2.735 97 V HA 0.579 4.699 4.120 -0.000 0.000 0.310 97 V C -0.419 175.490 176.094 -0.309 0.000 1.061 97 V CA -1.025 61.052 62.300 -0.371 0.000 0.913 97 V CB 2.342 33.822 31.823 -0.572 0.000 1.005 97 V HN 0.716 nan 8.190 nan 0.000 0.428 98 K N 1.190 121.426 120.400 -0.273 0.000 2.267 98 K HA 0.775 5.095 4.320 -0.000 0.000 0.246 98 K C -0.768 175.667 176.600 -0.275 0.000 0.954 98 K CA -0.566 55.571 56.287 -0.250 0.000 0.824 98 K CB 2.187 34.584 32.500 -0.171 0.000 1.167 98 K HN 0.719 nan 8.250 nan 0.000 0.431 99 T N 1.853 116.186 114.554 -0.369 0.000 2.916 99 T HA 0.540 4.890 4.350 -0.000 0.000 0.298 99 T C -1.379 173.133 174.700 -0.314 0.000 1.031 99 T CA -0.833 60.971 62.100 -0.493 0.000 0.993 99 T CB 0.696 69.097 68.868 -0.779 0.000 1.045 99 T HN 0.326 nan 8.240 nan 0.000 0.454 100 M N 3.563 122.992 119.600 -0.285 0.000 2.253 100 M HA 0.447 4.927 4.480 -0.000 0.000 0.314 100 M C 0.616 176.593 176.300 -0.538 0.000 1.019 100 M CA -0.617 54.479 55.300 -0.340 0.000 0.932 100 M CB 1.219 33.599 32.600 -0.365 0.000 1.606 100 M HN 0.812 nan 8.290 nan 0.000 0.430 101 G N 2.864 111.290 108.800 -0.625 0.000 2.420 101 G HA2 0.612 4.572 3.960 -0.000 0.000 0.284 101 G HA3 0.612 4.572 3.960 -0.000 0.000 0.284 101 G C -0.629 173.413 174.900 -1.430 0.000 1.177 101 G CA -0.176 44.184 45.100 -1.234 0.000 0.841 101 G HN 0.797 nan 8.290 nan 0.000 0.527 102 H N 0.136 118.378 119.070 -1.380 0.000 3.016 102 H HA 0.249 4.805 4.556 -0.000 0.000 0.362 102 H C -0.809 173.941 175.328 -0.964 0.000 1.233 102 H CA -0.657 54.786 56.048 -1.008 0.000 1.124 102 H CB 1.840 30.840 29.762 -1.270 0.000 1.850 102 H HN 0.427 nan 8.280 nan 0.000 0.549 103 Q N 1.366 120.806 119.800 -0.600 0.000 2.389 103 Q HA 0.126 4.466 4.340 -0.000 0.000 0.244 103 Q C -0.809 174.948 176.000 -0.405 0.000 1.056 103 Q CA 0.031 55.115 55.803 -1.198 0.000 0.908 103 Q CB 1.023 28.720 28.738 -1.735 0.000 1.273 103 Q HN 0.350 nan 8.270 nan 0.000 0.471 104 W N 5.126 126.548 121.300 0.203 0.000 2.533 104 W HA 0.236 4.896 4.660 -0.000 0.000 0.291 104 W C -1.029 175.527 176.519 0.061 0.000 1.013 104 W CA -0.620 56.759 57.345 0.056 0.000 1.436 104 W CB 0.697 30.263 29.460 0.177 0.000 1.291 104 W HN 0.589 nan 8.180 nan 0.000 0.396 105 Y N -0.294 119.856 120.300 -0.249 0.000 2.774 105 Y HA 0.619 5.169 4.550 -0.000 0.000 0.346 105 Y C -1.924 173.717 175.900 -0.431 0.000 1.222 105 Y CA -2.433 55.457 58.100 -0.351 0.000 1.088 105 Y CB 0.545 38.503 38.460 -0.836 0.000 1.354 105 Y HN 0.055 nan 8.280 nan 0.000 0.455 106 W N 1.659 122.935 121.300 -0.039 0.000 2.689 106 W HA 0.762 5.422 4.660 0.000 0.000 0.340 106 W C -0.581 175.857 176.519 -0.135 0.000 1.060 106 W CA -0.552 56.688 57.345 -0.176 0.000 1.218 106 W CB 2.369 31.770 29.460 -0.098 0.000 1.410 106 W HN 0.721 nan 8.180 nan 0.000 0.528 107 S N 0.993 116.648 115.700 -0.075 0.000 2.568 107 S HA 0.761 5.231 4.470 -0.000 0.000 0.302 107 S C -1.483 172.770 174.600 -0.578 0.000 1.082 107 S CA -0.777 57.369 58.200 -0.090 0.000 1.009 107 S CB 1.435 64.736 63.200 0.168 0.000 1.069 107 S HN 0.384 nan 8.310 nan 0.000 0.500 108 Y N -0.132 120.016 120.300 -0.254 0.000 2.536 108 Y HA 0.608 5.158 4.550 -0.000 0.000 0.347 108 Y C -0.056 175.710 175.900 -0.223 0.000 1.000 108 Y CA -0.849 57.043 58.100 -0.346 0.000 1.051 108 Y CB 2.163 40.298 38.460 -0.541 0.000 1.259 108 Y HN 0.723 nan 8.280 nan 0.000 0.468 109 E N 1.746 121.960 120.200 0.023 0.000 2.274 109 E HA 0.302 4.652 4.350 -0.000 0.000 0.269 109 E C -1.971 174.710 176.600 0.135 0.000 0.891 109 E CA -0.743 55.731 56.400 0.122 0.000 0.784 109 E CB 1.844 31.561 29.700 0.028 0.000 1.225 109 E HN 0.566 nan 8.360 nan 0.000 0.412 110 Y N 1.425 121.806 120.300 0.135 0.000 2.721 110 Y HA 0.191 4.741 4.550 -0.000 0.000 0.328 110 Y C 0.901 176.846 175.900 0.075 0.000 1.003 110 Y CA -0.729 57.460 58.100 0.147 0.000 1.275 110 Y CB 1.235 39.865 38.460 0.283 0.000 1.097 110 Y HN 0.504 nan 8.280 nan 0.000 0.514 111 T N -3.463 111.167 114.554 0.127 0.000 3.215 111 T HA 0.075 4.425 4.350 -0.000 0.000 0.271 111 T C 0.662 175.350 174.700 -0.021 0.000 1.012 111 T CA -0.326 61.812 62.100 0.063 0.000 0.899 111 T CB 0.024 68.919 68.868 0.044 0.000 1.089 111 T HN 0.337 nan 8.240 nan 0.000 0.552 112 D N 1.375 121.703 120.400 -0.120 0.000 2.097 112 D HA -0.041 4.599 4.640 -0.000 0.000 0.195 112 D C 0.888 176.989 176.300 -0.333 0.000 0.989 112 D CA 1.680 55.472 54.000 -0.346 0.000 0.827 112 D CB 0.070 40.451 40.800 -0.697 0.000 0.966 112 D HN 0.578 nan 8.370 nan 0.000 0.456 113 Y N -0.040 120.309 120.300 0.083 0.000 2.740 113 Y HA 0.259 4.809 4.550 -0.000 0.000 0.257 113 Y C 1.110 177.032 175.900 0.037 0.000 1.064 113 Y CA -0.348 57.783 58.100 0.051 0.000 1.351 113 Y CB -0.237 38.248 38.460 0.042 0.000 1.439 113 Y HN -0.302 nan 8.280 nan 0.000 0.488 114 E N 1.294 121.627 120.200 0.223 0.000 2.280 114 E HA 0.167 4.517 4.350 -0.000 0.000 0.264 114 E C -1.102 175.553 176.600 0.092 0.000 1.064 114 E CA -0.286 56.182 56.400 0.112 0.000 0.900 114 E CB 0.876 30.611 29.700 0.059 0.000 1.123 114 E HN 0.146 nan 8.360 nan 0.000 0.418 115 D N 1.343 121.783 120.400 0.067 0.000 2.639 115 D HA 0.170 4.810 4.640 -0.000 0.000 0.233 115 D C -0.721 175.631 176.300 0.087 0.000 1.161 115 D CA -0.337 53.709 54.000 0.075 0.000 1.003 115 D CB -0.233 40.602 40.800 0.058 0.000 1.034 115 D HN 0.018 nan 8.370 nan 0.000 0.514 116 L N 1.934 123.230 121.223 0.121 0.000 2.292 116 L HA 0.615 4.955 4.340 -0.000 0.000 0.284 116 L C -0.285 176.750 176.870 0.275 0.000 1.065 116 L CA -0.208 54.721 54.840 0.148 0.000 0.806 116 L CB 0.806 42.899 42.059 0.057 0.000 1.175 116 L HN 0.214 nan 8.230 nan 0.000 0.431 117 S N 4.082 119.964 115.700 0.304 0.000 2.547 117 S HA 0.876 5.346 4.470 -0.000 0.000 0.270 117 S C -0.926 173.939 174.600 0.441 0.000 1.150 117 S CA -0.709 57.674 58.200 0.304 0.000 0.850 117 S CB 1.152 64.457 63.200 0.176 0.000 1.118 117 S HN 0.901 nan 8.310 nan 0.000 0.461 118 F N -1.168 118.961 119.950 0.300 0.000 2.741 118 F HA 0.787 5.314 4.527 -0.000 0.000 0.311 118 F C -1.591 174.409 175.800 0.332 0.000 1.149 118 F CA -1.014 57.157 58.000 0.285 0.000 0.930 118 F CB 0.295 39.476 39.000 0.302 0.000 1.312 118 F HN 0.434 nan 8.300 nan 0.000 0.450 119 D N 0.541 121.257 120.400 0.526 0.000 2.277 119 D HA 0.504 5.144 4.640 -0.000 0.000 0.250 119 D C -1.061 175.597 176.300 0.596 0.000 1.032 119 D CA -0.392 53.864 54.000 0.426 0.000 0.947 119 D CB 1.891 42.826 40.800 0.225 0.000 1.159 119 D HN 0.594 nan 8.370 nan 0.000 0.460 120 S N 0.862 116.865 115.700 0.506 0.000 2.746 120 S HA 0.391 4.861 4.470 -0.000 0.000 0.273 120 S C -1.596 173.242 174.600 0.397 0.000 1.172 120 S CA -0.585 57.959 58.200 0.573 0.000 1.116 120 S CB -0.305 63.371 63.200 0.794 0.000 1.057 120 S HN 0.257 nan 8.310 nan 0.000 0.483 121 Y N 2.526 123.029 120.300 0.337 0.000 2.457 121 Y HA 0.483 5.033 4.550 -0.000 0.000 0.333 121 Y C 0.631 176.684 175.900 0.256 0.000 1.119 121 Y CA -1.042 57.228 58.100 0.283 0.000 1.143 121 Y CB 1.319 39.870 38.460 0.152 0.000 1.230 121 Y HN 0.532 nan 8.280 nan 0.000 0.469 122 M N 3.525 123.382 119.600 0.429 0.000 2.228 122 M HA 0.208 4.688 4.480 -0.000 0.000 0.351 122 M C -0.990 175.456 176.300 0.242 0.000 1.233 122 M CA -0.339 55.152 55.300 0.318 0.000 1.129 122 M CB 0.247 33.036 32.600 0.314 0.000 1.604 122 M HN 0.445 nan 8.290 nan 0.000 0.457 123 I N 7.489 128.172 120.570 0.188 0.000 2.452 123 I HA 0.220 4.390 4.170 -0.000 0.000 0.287 123 I C -2.005 174.165 176.117 0.088 0.000 1.079 123 I CA -2.218 59.157 61.300 0.125 0.000 1.387 123 I CB -0.048 38.016 38.000 0.107 0.000 1.404 123 I HN 0.489 nan 8.210 nan 0.000 0.522 124 P HA 0.082 nan 4.420 nan 0.000 0.267 124 P C 1.021 178.324 177.300 0.005 0.000 1.200 124 P CA 0.095 63.199 63.100 0.007 0.000 0.772 124 P CB 0.522 32.213 31.700 -0.014 0.000 0.855 125 T N 0.376 114.921 114.554 -0.015 0.000 2.759 125 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 125 T C 1.819 176.515 174.700 -0.007 0.000 1.042 125 T CA 2.155 64.251 62.100 -0.007 0.000 1.140 125 T CB -0.707 68.149 68.868 -0.020 0.000 0.864 125 T HN 0.617 nan 8.240 nan 0.000 0.455 126 S N 1.783 117.474 115.700 -0.016 0.000 2.399 126 S HA -0.109 4.361 4.470 -0.000 0.000 0.231 126 S C 1.572 176.169 174.600 -0.005 0.000 1.022 126 S CA 0.985 59.177 58.200 -0.013 0.000 0.983 126 S CB -0.350 62.838 63.200 -0.021 0.000 0.803 126 S HN 0.638 nan 8.310 nan 0.000 0.480 127 E N 0.622 120.823 120.200 0.000 0.000 2.444 127 E HA 0.328 4.678 4.350 -0.000 0.000 0.191 127 E C -0.405 176.205 176.600 0.017 0.000 1.041 127 E CA -0.339 56.065 56.400 0.007 0.000 0.883 127 E CB 0.109 29.814 29.700 0.008 0.000 1.024 127 E HN 0.515 nan 8.360 nan 0.000 0.470 128 L N 2.037 123.271 121.223 0.019 0.000 2.416 128 L HA 0.100 4.440 4.340 -0.000 0.000 0.272 128 L C 0.455 177.336 176.870 0.019 0.000 1.161 128 L CA 0.160 55.016 54.840 0.026 0.000 0.845 128 L CB 0.488 42.562 42.059 0.025 0.000 1.119 128 L HN -0.077 nan 8.230 nan 0.000 0.464 129 K N 3.886 124.300 120.400 0.023 0.000 2.185 129 K HA 0.288 4.608 4.320 -0.000 0.000 0.271 129 K C -2.277 174.331 176.600 0.015 0.000 1.013 129 K CA -1.702 54.596 56.287 0.018 0.000 0.943 129 K CB 0.349 32.861 32.500 0.020 0.000 0.998 129 K HN 0.272 nan 8.250 nan 0.000 0.468 130 P HA -0.113 nan 4.420 nan 0.000 0.260 130 P C 0.513 177.817 177.300 0.006 0.000 1.172 130 P CA 1.172 64.276 63.100 0.006 0.000 0.760 130 P CB 0.371 32.074 31.700 0.005 0.000 0.773 131 G N 1.931 110.733 108.800 0.003 0.000 2.195 131 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.246 131 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.246 131 G C 0.100 175.000 174.900 0.000 0.000 0.984 131 G CA -0.367 44.733 45.100 0.000 0.000 0.633 131 G HN 0.540 nan 8.290 nan 0.000 0.525 132 E N 0.037 120.242 120.200 0.009 0.000 2.343 132 E HA 0.519 4.869 4.350 -0.000 0.000 0.269 132 E C 0.353 176.953 176.600 0.001 0.000 1.047 132 E CA -0.572 55.838 56.400 0.017 0.000 0.874 132 E CB 0.933 30.656 29.700 0.039 0.000 1.033 132 E HN 0.322 nan 8.360 nan 0.000 0.409 133 L N 2.945 124.158 121.223 -0.016 0.000 2.313 133 L HA 0.255 4.595 4.340 -0.000 0.000 0.282 133 L C 0.810 177.677 176.870 -0.006 0.000 1.092 133 L CA -0.194 54.615 54.840 -0.052 0.000 0.831 133 L CB 0.293 42.245 42.059 -0.177 0.000 1.159 133 L HN 0.318 nan 8.230 nan 0.000 0.442 134 R N 3.887 124.387 120.500 0.000 0.000 2.538 134 R HA 0.110 4.450 4.340 -0.000 0.000 0.282 134 R C 0.718 177.050 176.300 0.054 0.000 1.009 134 R CA 0.167 56.285 56.100 0.030 0.000 1.063 134 R CB 0.221 30.535 30.300 0.023 0.000 0.945 134 R HN 0.760 nan 8.270 nan 0.000 0.414 135 L N 2.614 123.899 121.223 0.104 0.000 5.081 135 L HA -0.350 3.990 4.340 -0.000 0.000 0.423 135 L C 0.692 177.661 176.870 0.165 0.000 1.019 135 L CA 0.723 55.664 54.840 0.169 0.000 1.223 135 L CB -1.251 40.916 42.059 0.180 0.000 1.940 135 L HN 0.725 nan 8.230 nan 0.000 0.675 136 L N -1.176 120.128 121.223 0.134 0.000 2.609 136 L HA 0.219 4.559 4.340 -0.000 0.000 0.230 136 L C 1.243 178.326 176.870 0.355 0.000 1.064 136 L CA -0.035 54.926 54.840 0.202 0.000 0.873 136 L CB 0.171 42.230 42.059 0.000 0.000 1.139 136 L HN 0.113 nan 8.230 nan 0.000 0.490 137 E N 1.732 122.098 120.200 0.276 0.000 2.383 137 E HA 0.291 4.641 4.350 -0.000 0.000 0.264 137 E C -0.340 176.398 176.600 0.229 0.000 1.050 137 E CA 0.023 56.590 56.400 0.278 0.000 0.896 137 E CB 2.000 31.813 29.700 0.189 0.000 0.982 137 E HN -0.040 nan 8.360 nan 0.000 0.424 138 V N -1.303 118.731 119.914 0.200 0.000 3.001 138 V HA 0.257 4.377 4.120 -0.000 0.000 0.314 138 V C 0.784 176.992 176.094 0.190 0.000 1.099 138 V CA -0.824 61.612 62.300 0.227 0.000 0.989 138 V CB 1.851 33.831 31.823 0.263 0.000 1.040 138 V HN 0.571 nan 8.190 nan 0.000 0.434 139 D N 1.413 121.947 120.400 0.223 0.000 2.097 139 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 139 D C 0.339 176.727 176.300 0.146 0.000 0.984 139 D CA 1.298 55.400 54.000 0.170 0.000 0.826 139 D CB -0.429 40.479 40.800 0.181 0.000 0.973 139 D HN 0.564 nan 8.370 nan 0.000 0.460 140 N N 0.738 119.565 118.700 0.212 0.000 2.479 140 N HA 0.263 5.003 4.740 -0.000 0.000 0.261 140 N C -0.425 175.203 175.510 0.197 0.000 0.979 140 N CA -0.426 52.710 53.050 0.144 0.000 0.930 140 N CB 1.963 40.541 38.487 0.151 0.000 1.172 140 N HN 0.110 nan 8.380 nan 0.000 0.499 141 R N 0.190 120.713 120.500 0.039 0.000 2.577 141 R HA 0.386 4.726 4.340 -0.000 0.000 0.269 141 R C -0.005 176.292 176.300 -0.004 0.000 1.084 141 R CA -0.596 55.498 56.100 -0.009 0.000 1.163 141 R CB 0.861 31.093 30.300 -0.114 0.000 1.100 141 R HN 0.175 nan 8.270 nan 0.000 0.547 142 V N 3.087 122.945 119.914 -0.092 0.000 2.299 142 V HA 0.086 4.206 4.120 -0.000 0.000 0.255 142 V C 0.064 176.077 176.094 -0.135 0.000 1.100 142 V CA -0.456 61.780 62.300 -0.106 0.000 0.938 142 V CB 0.653 32.285 31.823 -0.317 0.000 1.139 142 V HN 0.422 nan 8.190 nan 0.000 0.490 143 V N 7.187 126.910 119.914 -0.318 0.000 2.521 143 V HA 0.317 4.437 4.120 -0.000 0.000 0.286 143 V C 0.123 176.140 176.094 -0.130 0.000 1.034 143 V CA 0.241 62.247 62.300 -0.490 0.000 1.045 143 V CB 0.690 31.657 31.823 -1.427 0.000 0.974 143 V HN 0.620 nan 8.190 nan 0.000 0.480 144 L N 6.792 127.958 121.223 -0.096 0.000 2.424 144 L HA 0.568 4.908 4.340 -0.000 0.000 0.258 144 L C -2.648 174.034 176.870 -0.313 0.000 0.995 144 L CA -1.873 52.823 54.840 -0.241 0.000 0.821 144 L CB 3.307 45.278 42.059 -0.147 0.000 1.383 144 L HN 0.378 nan 8.230 nan 0.000 0.410 145 P HA 0.186 nan 4.420 nan 0.000 0.286 145 P C -0.919 176.299 177.300 -0.137 0.000 1.269 145 P CA -0.537 62.394 63.100 -0.282 0.000 0.787 145 P CB 1.120 32.604 31.700 -0.360 0.000 0.920 146 M N 0.675 120.250 119.600 -0.042 0.000 2.202 146 M HA 0.260 4.740 4.480 -0.000 0.000 0.316 146 M C 0.258 176.546 176.300 -0.019 0.000 1.138 146 M CA 0.250 55.535 55.300 -0.024 0.000 1.151 146 M CB -0.037 32.568 32.600 0.009 0.000 1.422 146 M HN 0.377 nan 8.290 nan 0.000 0.471 147 E N -0.418 119.768 120.200 -0.023 0.000 2.586 147 E HA -0.167 4.183 4.350 -0.000 0.000 0.259 147 E C -1.112 175.478 176.600 -0.017 0.000 1.107 147 E CA 0.672 57.062 56.400 -0.016 0.000 0.754 147 E CB -1.271 28.431 29.700 0.002 0.000 1.335 147 E HN 0.643 nan 8.360 nan 0.000 0.411 148 M N -0.175 119.405 119.600 -0.035 0.000 2.518 148 M HA 0.263 4.743 4.480 -0.000 0.000 0.300 148 M C 0.028 176.302 176.300 -0.044 0.000 1.175 148 M CA -0.599 54.681 55.300 -0.033 0.000 0.890 148 M CB 2.091 34.665 32.600 -0.043 0.000 1.710 148 M HN -0.227 nan 8.290 nan 0.000 0.453 149 T N 3.765 118.300 114.554 -0.032 0.000 2.737 149 T HA 0.548 4.898 4.350 -0.000 0.000 0.296 149 T C 0.005 174.678 174.700 -0.044 0.000 0.922 149 T CA -0.024 62.055 62.100 -0.036 0.000 1.079 149 T CB -0.213 68.640 68.868 -0.024 0.000 0.892 149 T HN 0.377 nan 8.240 nan 0.000 0.514 150 I N 2.909 123.443 120.570 -0.059 0.000 2.441 150 I HA 0.454 4.624 4.170 -0.000 0.000 0.295 150 I C 0.441 176.513 176.117 -0.076 0.000 0.994 150 I CA -0.978 60.277 61.300 -0.074 0.000 1.144 150 I CB 1.858 39.799 38.000 -0.098 0.000 1.314 150 I HN 0.345 nan 8.210 nan 0.000 0.445 151 R N 6.669 127.117 120.500 -0.086 0.000 2.207 151 R HA 0.478 4.818 4.340 -0.000 0.000 0.334 151 R C -1.148 175.066 176.300 -0.144 0.000 1.013 151 R CA -0.601 55.441 56.100 -0.096 0.000 0.858 151 R CB 0.774 31.025 30.300 -0.082 0.000 1.094 151 R HN 0.508 nan 8.270 nan 0.000 0.457 152 M N 6.286 125.787 119.600 -0.164 0.000 2.180 152 M HA 0.325 4.805 4.480 -0.000 0.000 0.350 152 M C -0.833 175.318 176.300 -0.248 0.000 1.125 152 M CA -0.652 54.487 55.300 -0.268 0.000 1.031 152 M CB 1.406 33.792 32.600 -0.357 0.000 1.623 152 M HN 0.537 nan 8.290 nan 0.000 0.451 153 L N 4.058 125.123 121.223 -0.264 0.000 2.296 153 L HA 0.676 5.016 4.340 -0.000 0.000 0.286 153 L C -0.579 176.134 176.870 -0.262 0.000 1.023 153 L CA -0.861 53.854 54.840 -0.209 0.000 0.812 153 L CB 1.708 43.672 42.059 -0.159 0.000 1.223 153 L HN 0.322 nan 8.230 nan 0.000 0.421 154 V N 1.994 121.783 119.914 -0.210 0.000 2.495 154 V HA 0.705 4.825 4.120 -0.000 0.000 0.298 154 V C -0.143 175.889 176.094 -0.103 0.000 1.031 154 V CA -0.290 61.894 62.300 -0.193 0.000 0.871 154 V CB 1.746 33.484 31.823 -0.141 0.000 0.988 154 V HN 0.853 nan 8.190 nan 0.000 0.432 155 S N 2.349 117.990 115.700 -0.097 0.000 2.790 155 S HA 0.840 5.310 4.470 -0.000 0.000 0.292 155 S C -1.013 173.519 174.600 -0.112 0.000 1.197 155 S CA -0.056 58.091 58.200 -0.088 0.000 0.851 155 S CB 2.112 65.247 63.200 -0.108 0.000 1.217 155 S HN 1.025 nan 8.310 nan 0.000 0.526 156 S N -0.495 115.119 115.700 -0.143 0.000 2.588 156 S HA 0.549 5.019 4.470 -0.000 0.000 0.275 156 S C -0.882 173.575 174.600 -0.238 0.000 1.130 156 S CA -0.426 57.642 58.200 -0.220 0.000 0.855 156 S CB 1.748 64.889 63.200 -0.097 0.000 1.116 156 S HN 0.703 nan 8.310 nan 0.000 0.472 157 E N 0.811 120.809 120.200 -0.338 0.000 2.538 157 E HA 0.164 4.514 4.350 -0.000 0.000 0.207 157 E C -0.533 175.974 176.600 -0.155 0.000 1.002 157 E CA 0.205 56.473 56.400 -0.220 0.000 0.952 157 E CB 0.482 30.067 29.700 -0.191 0.000 1.031 157 E HN 0.753 nan 8.360 nan 0.000 0.476 158 D N -1.161 119.139 120.400 -0.168 0.000 2.640 158 D HA 0.009 4.649 4.640 -0.000 0.000 0.120 158 D C 0.656 176.862 176.300 -0.156 0.000 1.354 158 D CA -0.195 53.719 54.000 -0.144 0.000 1.528 158 D CB -0.078 40.627 40.800 -0.159 0.000 1.963 158 D HN -0.076 nan 8.370 nan 0.000 0.191 159 V N -0.505 119.282 119.914 -0.211 0.000 3.610 159 V HA 0.524 4.644 4.120 -0.000 0.000 0.285 159 V C 0.433 176.325 176.094 -0.337 0.000 1.012 159 V CA -1.120 61.022 62.300 -0.264 0.000 0.975 159 V CB 0.032 31.669 31.823 -0.310 0.000 1.247 159 V HN 0.351 nan 8.190 nan 0.000 0.424 160 L N 1.546 122.570 121.223 -0.333 0.000 2.417 160 L HA 0.522 4.862 4.340 -0.000 0.000 0.268 160 L C 0.287 176.848 176.870 -0.515 0.000 1.158 160 L CA -0.066 54.605 54.840 -0.280 0.000 0.819 160 L CB 0.163 42.121 42.059 -0.168 0.000 1.112 160 L HN 0.746 nan 8.230 nan 0.000 0.458 161 H N 0.476 119.504 119.070 -0.070 0.000 2.943 161 H HA 0.489 5.045 4.556 -0.000 0.000 0.323 161 H C -1.190 174.247 175.328 0.182 0.000 1.296 161 H CA -0.729 55.313 56.048 -0.010 0.000 1.155 161 H CB 2.279 31.888 29.762 -0.255 0.000 1.882 161 H HN 0.444 nan 8.280 nan 0.000 0.553 162 S N 0.311 116.336 115.700 0.543 0.000 2.649 162 S HA 0.166 4.636 4.470 -0.000 0.000 0.274 162 S C -1.866 173.086 174.600 0.588 0.000 1.176 162 S CA -0.645 57.837 58.200 0.471 0.000 0.988 162 S CB 0.514 63.873 63.200 0.265 0.000 1.071 162 S HN 0.487 nan 8.310 nan 0.000 0.478 163 W N 5.785 127.202 121.300 0.194 0.000 2.387 163 W HA 0.649 5.309 4.660 0.000 0.000 0.310 163 W C -0.165 176.273 176.519 -0.135 0.000 1.181 163 W CA 0.043 57.233 57.345 -0.258 0.000 1.333 163 W CB 0.523 29.694 29.460 -0.483 0.000 1.286 163 W HN 0.812 nan 8.180 nan 0.000 0.455 164 A N 4.374 126.953 122.820 -0.401 0.000 2.435 164 A HA 0.821 5.141 4.320 -0.000 0.000 0.304 164 A C -1.761 175.508 177.584 -0.525 0.000 1.064 164 A CA -0.747 51.093 52.037 -0.328 0.000 0.727 164 A CB 1.879 20.813 19.000 -0.110 0.000 1.284 164 A HN 0.376 nan 8.150 nan 0.000 0.415 165 V N 3.731 123.417 119.914 -0.380 0.000 2.516 165 V HA 0.229 4.349 4.120 -0.000 0.000 0.271 165 V C -2.065 173.940 176.094 -0.148 0.000 0.992 165 V CA -0.785 61.332 62.300 -0.306 0.000 0.857 165 V CB 1.332 32.930 31.823 -0.374 0.000 1.047 165 V HN 0.751 nan 8.190 nan 0.000 0.455 166 P HA -0.183 nan 4.420 nan 0.000 0.217 166 P C 1.767 179.045 177.300 -0.035 0.000 1.158 166 P CA 1.942 65.023 63.100 -0.031 0.000 0.887 166 P CB 0.240 31.946 31.700 0.011 0.000 0.792 167 S N -0.782 114.908 115.700 -0.017 0.000 2.400 167 S HA -0.122 4.348 4.470 -0.000 0.000 0.232 167 S C 1.688 176.209 174.600 -0.131 0.000 1.025 167 S CA 1.161 59.340 58.200 -0.035 0.000 0.993 167 S CB -1.015 62.209 63.200 0.040 0.000 0.808 167 S HN 0.169 nan 8.310 nan 0.000 0.478 168 L N 0.572 121.707 121.223 -0.147 0.000 2.607 168 L HA 0.304 4.644 4.340 -0.000 0.000 0.228 168 L C 1.442 178.240 176.870 -0.120 0.000 1.123 168 L CA 0.208 54.953 54.840 -0.157 0.000 0.890 168 L CB -0.352 41.616 42.059 -0.153 0.000 1.103 168 L HN 0.482 nan 8.230 nan 0.000 0.468 169 G N 1.299 110.030 108.800 -0.115 0.000 2.225 169 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.264 169 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.264 169 G C -0.184 174.671 174.900 -0.075 0.000 1.060 169 G CA -0.079 44.954 45.100 -0.112 0.000 0.833 169 G HN 0.227 nan 8.290 nan 0.000 0.498 170 L N -0.824 120.360 121.223 -0.065 0.000 2.334 170 L HA 0.873 5.213 4.340 -0.000 0.000 0.276 170 L C 0.261 177.121 176.870 -0.018 0.000 1.014 170 L CA -0.984 53.843 54.840 -0.021 0.000 0.815 170 L CB 2.396 44.468 42.059 0.021 0.000 1.268 170 L HN 0.156 nan 8.230 nan 0.000 0.428 171 K N 1.536 121.958 120.400 0.037 0.000 2.579 171 K HA 0.361 4.681 4.320 -0.000 0.000 0.283 171 K C -1.767 174.886 176.600 0.089 0.000 1.069 171 K CA -0.228 56.095 56.287 0.060 0.000 0.977 171 K CB 1.694 34.215 32.500 0.035 0.000 1.334 171 K HN 0.630 nan 8.250 nan 0.000 0.462 172 T N 2.828 117.470 114.554 0.147 0.000 2.881 172 T HA 0.221 4.571 4.350 -0.000 0.000 0.291 172 T C -1.200 173.594 174.700 0.156 0.000 0.990 172 T CA -0.693 61.479 62.100 0.120 0.000 0.976 172 T CB 1.234 70.164 68.868 0.103 0.000 0.970 172 T HN 0.419 nan 8.240 nan 0.000 0.438 173 D N 2.533 123.000 120.400 0.112 0.000 2.414 173 D HA 0.410 5.050 4.640 -0.000 0.000 0.242 173 D C 0.033 176.406 176.300 0.122 0.000 1.129 173 D CA 0.014 54.089 54.000 0.124 0.000 0.885 173 D CB 0.725 41.564 40.800 0.065 0.000 1.198 173 D HN 0.634 nan 8.370 nan 0.000 0.437 174 A N 2.938 125.858 122.820 0.167 0.000 2.322 174 A HA 0.483 4.803 4.320 -0.000 0.000 0.327 174 A C -0.225 177.380 177.584 0.035 0.000 1.394 174 A CA -0.559 51.553 52.037 0.126 0.000 0.921 174 A CB -0.250 18.898 19.000 0.248 0.000 1.153 174 A HN 0.480 nan 8.150 nan 0.000 0.523 175 I N 4.864 125.430 120.570 -0.007 0.000 2.354 175 I HA 0.336 4.506 4.170 -0.000 0.000 0.292 175 I C -2.034 174.049 176.117 -0.057 0.000 0.989 175 I CA -2.288 58.989 61.300 -0.038 0.000 1.188 175 I CB 2.238 40.218 38.000 -0.032 0.000 1.342 175 I HN 0.428 nan 8.210 nan 0.000 0.457 176 P HA 0.068 nan 4.420 nan 0.000 0.267 176 P C 0.709 177.970 177.300 -0.064 0.000 1.205 176 P CA 0.447 63.499 63.100 -0.080 0.000 0.765 176 P CB 0.900 32.547 31.700 -0.088 0.000 0.828 177 G N 1.898 110.661 108.800 -0.062 0.000 2.159 177 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.256 177 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.256 177 G C 0.168 175.041 174.900 -0.046 0.000 0.977 177 G CA 0.038 45.108 45.100 -0.050 0.000 0.652 177 G HN 0.809 nan 8.290 nan 0.000 0.531 178 R N -0.844 119.626 120.500 -0.050 0.000 2.725 178 R HA 0.682 5.022 4.340 -0.000 0.000 0.277 178 R C -1.602 174.667 176.300 -0.052 0.000 0.987 178 R CA -1.085 54.988 56.100 -0.045 0.000 0.901 178 R CB 1.127 31.404 30.300 -0.039 0.000 1.207 178 R HN 0.293 nan 8.270 nan 0.000 0.463 179 L N 4.074 125.266 121.223 -0.052 0.000 2.356 179 L HA 0.435 4.775 4.340 -0.000 0.000 0.264 179 L C -1.289 175.546 176.870 -0.060 0.000 1.029 179 L CA -0.459 54.343 54.840 -0.063 0.000 0.897 179 L CB 0.895 42.916 42.059 -0.062 0.000 1.256 179 L HN 0.528 nan 8.230 nan 0.000 0.444 180 N N 3.200 121.864 118.700 -0.059 0.000 2.488 180 N HA 0.222 4.962 4.740 -0.000 0.000 0.274 180 N C -0.662 174.806 175.510 -0.070 0.000 1.111 180 N CA -0.057 52.963 53.050 -0.051 0.000 0.974 180 N CB 1.342 39.811 38.487 -0.030 0.000 1.089 180 N HN 0.605 nan 8.380 nan 0.000 0.465 181 Q N 0.877 120.640 119.800 -0.062 0.000 2.266 181 Q HA 0.559 4.899 4.340 -0.000 0.000 0.261 181 Q C -1.011 174.955 176.000 -0.057 0.000 0.985 181 Q CA -0.471 55.289 55.803 -0.071 0.000 0.873 181 Q CB 1.296 29.997 28.738 -0.063 0.000 1.306 181 Q HN 0.545 nan 8.270 nan 0.000 0.447 182 T N 0.983 115.498 114.554 -0.064 0.000 2.840 182 T HA 0.471 4.821 4.350 -0.000 0.000 0.317 182 T C -1.353 173.319 174.700 -0.047 0.000 1.401 182 T CA -0.345 61.731 62.100 -0.040 0.000 1.028 182 T CB 1.599 70.465 68.868 -0.003 0.000 1.317 182 T HN 0.761 nan 8.240 nan 0.000 0.495 183 T N 1.644 116.178 114.554 -0.035 0.000 2.888 183 T HA 0.785 5.135 4.350 -0.000 0.000 0.284 183 T C -0.632 174.054 174.700 -0.024 0.000 1.017 183 T CA -0.841 61.236 62.100 -0.038 0.000 1.022 183 T CB 1.373 70.217 68.868 -0.039 0.000 1.013 183 T HN 0.650 nan 8.240 nan 0.000 0.465 184 L N 2.971 124.176 121.223 -0.029 0.000 2.386 184 L HA 0.803 5.143 4.340 -0.000 0.000 0.271 184 L C -1.279 175.563 176.870 -0.047 0.000 0.993 184 L CA -1.017 53.809 54.840 -0.022 0.000 0.819 184 L CB 2.012 44.078 42.059 0.011 0.000 1.294 184 L HN 0.763 nan 8.230 nan 0.000 0.414 185 M N 4.690 124.253 119.600 -0.061 0.000 2.284 185 M HA 0.212 4.692 4.480 -0.000 0.000 0.229 185 M C -1.580 174.665 176.300 -0.092 0.000 0.984 185 M CA -0.019 55.241 55.300 -0.067 0.000 1.016 185 M CB 1.527 34.095 32.600 -0.054 0.000 2.379 185 M HN 0.617 nan 8.290 nan 0.000 0.459 186 S N 1.635 117.274 115.700 -0.101 0.000 2.499 186 S HA 0.446 4.916 4.470 -0.000 0.000 0.279 186 S C 0.894 175.439 174.600 -0.091 0.000 1.219 186 S CA -0.188 57.928 58.200 -0.141 0.000 1.062 186 S CB 0.947 64.050 63.200 -0.162 0.000 0.978 186 S HN 0.708 nan 8.310 nan 0.000 0.489 187 S N 4.262 119.904 115.700 -0.097 0.000 2.489 187 S HA 0.174 4.644 4.470 -0.000 0.000 0.228 187 S C 0.587 175.173 174.600 -0.023 0.000 0.995 187 S CA 0.526 58.696 58.200 -0.050 0.000 0.934 187 S CB 0.002 63.174 63.200 -0.046 0.000 0.771 187 S HN 0.667 nan 8.310 nan 0.000 0.522 188 R N 0.548 121.034 120.500 -0.023 0.000 2.808 188 R HA 0.423 4.763 4.340 -0.000 0.000 0.272 188 R C -3.057 173.310 176.300 0.112 0.000 0.995 188 R CA -2.125 54.002 56.100 0.046 0.000 0.917 188 R CB 1.291 31.643 30.300 0.085 0.000 1.217 188 R HN 0.018 nan 8.270 nan 0.000 0.471 189 P HA 0.409 nan 4.420 nan 0.000 0.278 189 P C -0.174 177.211 177.300 0.142 0.000 1.266 189 P CA -0.011 63.145 63.100 0.093 0.000 0.807 189 P CB 1.290 33.000 31.700 0.016 0.000 1.094 190 G N -0.821 107.998 108.800 0.032 0.000 2.346 190 G HA2 0.148 4.108 3.960 -0.000 0.000 0.294 190 G HA3 0.148 4.108 3.960 -0.000 0.000 0.294 190 G C -1.994 172.670 174.900 -0.394 0.000 1.294 190 G CA -0.844 44.147 45.100 -0.182 0.000 0.962 190 G HN 0.480 nan 8.290 nan 0.000 0.508 191 L N 0.287 121.120 121.223 -0.649 0.000 2.305 191 L HA 0.622 4.962 4.340 -0.000 0.000 0.284 191 L C -1.105 175.224 176.870 -0.901 0.000 1.013 191 L CA -0.728 53.765 54.840 -0.577 0.000 0.819 191 L CB 1.620 43.513 42.059 -0.277 0.000 1.227 191 L HN 0.565 nan 8.230 nan 0.000 0.417 192 Y N 1.968 122.171 120.300 -0.161 0.000 2.350 192 Y HA 0.470 5.020 4.550 -0.000 0.000 0.338 192 Y C -0.458 175.322 175.900 -0.199 0.000 0.961 192 Y CA -0.658 57.399 58.100 -0.072 0.000 1.100 192 Y CB 1.557 39.971 38.460 -0.076 0.000 1.179 192 Y HN 0.340 nan 8.280 nan 0.000 0.454 193 Y N 1.075 121.377 120.300 0.004 0.000 2.453 193 Y HA 0.809 5.359 4.550 -0.000 0.000 0.326 193 Y C 0.752 176.591 175.900 -0.102 0.000 1.186 193 Y CA -0.839 57.229 58.100 -0.054 0.000 1.200 193 Y CB 2.056 40.492 38.460 -0.038 0.000 1.247 193 Y HN 0.708 nan 8.280 nan 0.000 0.482 194 G N 0.550 109.348 108.800 -0.004 0.000 2.660 194 G HA2 0.614 4.574 3.960 -0.000 0.000 0.290 194 G HA3 0.614 4.574 3.960 -0.000 0.000 0.290 194 G C -2.084 172.774 174.900 -0.070 0.000 1.432 194 G CA -0.953 44.073 45.100 -0.123 0.000 0.807 194 G HN 0.473 nan 8.290 nan 0.000 0.485 195 Q N -0.980 118.786 119.800 -0.056 0.000 2.421 195 Q HA 0.415 4.755 4.340 -0.000 0.000 0.280 195 Q C -0.661 175.415 176.000 0.127 0.000 1.085 195 Q CA -0.777 55.053 55.803 0.044 0.000 0.807 195 Q CB 2.977 31.721 28.738 0.011 0.000 1.405 195 Q HN 0.745 nan 8.270 nan 0.000 0.419 196 C N 1.366 120.855 119.300 0.315 0.000 2.523 196 C HA 0.053 4.513 4.460 -0.000 0.000 0.406 196 C C 0.757 175.967 174.990 0.367 0.000 1.449 196 C CA 0.432 59.757 59.018 0.511 0.000 1.588 196 C CB -0.832 27.238 27.740 0.549 0.000 2.514 196 C HN 0.765 nan 8.230 nan 0.000 0.606 197 S N 3.337 119.267 115.700 0.383 0.000 2.562 197 S HA 0.255 4.725 4.470 -0.000 0.000 0.246 197 S C -0.405 174.352 174.600 0.262 0.000 1.056 197 S CA -0.060 58.317 58.200 0.295 0.000 1.042 197 S CB -0.239 63.060 63.200 0.165 0.000 0.822 197 S HN 0.870 nan 8.310 nan 0.000 0.465 198 E N 1.365 121.726 120.200 0.268 0.000 2.307 198 E HA 0.322 4.672 4.350 -0.000 0.000 0.280 198 E C -0.839 175.524 176.600 -0.395 0.000 0.900 198 E CA -0.474 55.919 56.400 -0.013 0.000 0.790 198 E CB 0.918 30.617 29.700 -0.002 0.000 1.261 198 E HN 0.252 nan 8.360 nan 0.000 0.405 199 I N 5.124 125.303 120.570 -0.653 0.000 2.845 199 I HA -0.070 4.100 4.170 -0.000 0.000 0.290 199 I C 0.447 176.281 176.117 -0.471 0.000 1.202 199 I CA 0.476 61.210 61.300 -0.943 0.000 1.406 199 I CB 0.080 37.814 38.000 -0.442 0.000 1.383 199 I HN 0.825 nan 8.210 nan 0.000 0.549 200 C N 5.117 124.225 119.300 -0.320 0.000 2.976 200 C HA 0.792 5.252 4.460 -0.000 0.000 0.274 200 C C 0.710 175.859 174.990 0.264 0.000 1.487 200 C CA 0.023 58.969 59.018 -0.120 0.000 1.789 200 C CB -1.314 26.269 27.740 -0.263 0.000 2.771 200 C HN 1.180 nan 8.230 nan 0.000 0.551 201 G N 1.378 110.331 108.800 0.255 0.000 2.428 201 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.202 201 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.202 201 G C 0.589 175.641 174.900 0.255 0.000 1.247 201 G CA -0.010 45.318 45.100 0.380 0.000 1.020 201 G HN 0.449 nan 8.290 nan 0.000 0.529 202 S N 0.337 116.098 115.700 0.103 0.000 2.381 202 S HA -0.167 4.303 4.470 -0.000 0.000 0.230 202 S C 1.462 175.824 174.600 -0.395 0.000 1.052 202 S CA 1.871 59.941 58.200 -0.216 0.000 1.068 202 S CB -0.290 62.695 63.200 -0.359 0.000 0.918 202 S HN 0.593 nan 8.310 nan 0.000 0.448 203 N N 0.226 118.290 118.700 -1.061 0.000 2.376 203 N HA 0.091 4.831 4.740 -0.000 0.000 0.249 203 N C 0.714 176.073 175.510 -0.252 0.000 1.140 203 N CA -0.020 52.620 53.050 -0.684 0.000 0.870 203 N CB 0.288 38.244 38.487 -0.885 0.000 1.124 203 N HN 0.362 nan 8.380 nan 0.000 0.505 204 H N 1.375 120.356 119.070 -0.147 0.000 2.387 204 H HA -0.026 4.530 4.556 -0.000 0.000 0.299 204 H C 1.411 176.663 175.328 -0.127 0.000 1.099 204 H CA 1.695 57.766 56.048 0.039 0.000 1.315 204 H CB 0.106 29.886 29.762 0.030 0.000 1.380 204 H HN 0.029 nan 8.280 nan 0.000 0.513 205 S N -0.699 114.602 115.700 -0.665 0.000 2.607 205 S HA 0.033 4.503 4.470 -0.000 0.000 0.224 205 S C 0.127 174.171 174.600 -0.928 0.000 0.969 205 S CA 0.317 57.925 58.200 -0.985 0.000 0.927 205 S CB -0.078 62.332 63.200 -1.317 0.000 0.772 205 S HN 0.415 nan 8.310 nan 0.000 0.533 206 F N 1.778 121.731 119.950 0.005 0.000 2.761 206 F HA 0.445 4.972 4.527 -0.000 0.000 0.367 206 F C 0.170 176.073 175.800 0.171 0.000 1.386 206 F CA -0.714 57.328 58.000 0.070 0.000 1.177 206 F CB -0.002 39.015 39.000 0.027 0.000 1.092 206 F HN 0.074 nan 8.300 nan 0.000 0.517 207 M N 0.630 120.419 119.600 0.315 0.000 2.400 207 M HA 0.456 4.936 4.480 -0.000 0.000 0.241 207 M C -3.318 173.284 176.300 0.502 0.000 1.158 207 M CA -1.570 53.961 55.300 0.385 0.000 0.613 207 M CB 1.048 33.814 32.600 0.276 0.000 1.615 207 M HN -0.240 nan 8.290 nan 0.000 0.371 208 P HA 0.462 nan 4.420 nan 0.000 0.275 208 P C -0.826 176.639 177.300 0.274 0.000 1.266 208 P CA -0.076 63.206 63.100 0.303 0.000 0.793 208 P CB 1.470 33.323 31.700 0.254 0.000 1.074 209 I N -0.220 120.370 120.570 0.033 0.000 2.509 209 I HA 0.322 4.492 4.170 -0.000 0.000 0.293 209 I C -0.499 175.517 176.117 -0.168 0.000 1.020 209 I CA -0.746 60.467 61.300 -0.145 0.000 1.088 209 I CB 2.210 39.830 38.000 -0.633 0.000 1.267 209 I HN 0.010 nan 8.210 nan 0.000 0.430 210 V N 6.724 126.532 119.914 -0.176 0.000 2.524 210 V HA 0.435 4.555 4.120 -0.000 0.000 0.297 210 V C -0.365 175.562 176.094 -0.278 0.000 1.035 210 V CA -0.589 61.481 62.300 -0.383 0.000 0.867 210 V CB 1.674 33.238 31.823 -0.433 0.000 1.004 210 V HN 0.443 nan 8.190 nan 0.000 0.426 211 L N 3.669 124.733 121.223 -0.265 0.000 2.307 211 L HA 0.657 4.997 4.340 -0.000 0.000 0.282 211 L C 0.078 176.855 176.870 -0.155 0.000 1.051 211 L CA -0.364 54.392 54.840 -0.139 0.000 0.804 211 L CB 1.755 43.801 42.059 -0.021 0.000 1.197 211 L HN 0.693 nan 8.230 nan 0.000 0.431 212 E N 3.650 123.767 120.200 -0.139 0.000 2.141 212 E HA 0.323 4.673 4.350 -0.000 0.000 0.259 212 E C -1.388 175.161 176.600 -0.085 0.000 0.883 212 E CA -0.668 55.646 56.400 -0.144 0.000 0.744 212 E CB 1.077 30.665 29.700 -0.187 0.000 1.150 212 E HN 0.392 nan 8.360 nan 0.000 0.420 213 L N 5.993 127.204 121.223 -0.019 0.000 2.257 213 L HA 0.412 4.752 4.340 -0.000 0.000 0.290 213 L C -0.002 176.865 176.870 -0.005 0.000 1.044 213 L CA -0.528 54.320 54.840 0.014 0.000 0.810 213 L CB 0.630 42.754 42.059 0.110 0.000 1.193 213 L HN 0.469 nan 8.230 nan 0.000 0.425 214 V N 2.758 122.674 119.914 0.004 0.000 3.141 214 V HA 0.740 4.860 4.120 -0.000 0.000 0.312 214 V C -2.710 173.439 176.094 0.092 0.000 1.157 214 V CA -2.572 59.736 62.300 0.012 0.000 1.041 214 V CB 2.097 33.941 31.823 0.036 0.000 1.071 214 V HN 0.448 nan 8.190 nan 0.000 0.441 215 P HA 0.246 nan 4.420 nan 0.000 0.272 215 P C 0.743 178.227 177.300 0.306 0.000 1.223 215 P CA -0.294 62.930 63.100 0.207 0.000 0.784 215 P CB 0.668 32.518 31.700 0.250 0.000 0.923 216 L N 3.019 124.386 121.223 0.240 0.000 2.030 216 L HA -0.284 4.056 4.340 -0.000 0.000 0.222 216 L C 2.039 179.104 176.870 0.325 0.000 1.082 216 L CA 2.115 57.129 54.840 0.290 0.000 0.785 216 L CB -0.949 41.229 42.059 0.198 0.000 0.895 216 L HN 0.345 nan 8.230 nan 0.000 0.439 217 K N -1.343 119.188 120.400 0.217 0.000 2.074 217 K HA -0.236 4.084 4.320 -0.000 0.000 0.209 217 K C 2.160 178.776 176.600 0.027 0.000 1.048 217 K CA 2.220 58.550 56.287 0.072 0.000 0.926 217 K CB -0.545 31.928 32.500 -0.045 0.000 0.713 217 K HN 0.463 nan 8.250 nan 0.000 0.444 218 Y N -0.764 119.629 120.300 0.156 0.000 2.314 218 Y HA -0.170 4.380 4.550 -0.000 0.000 0.293 218 Y C 2.119 178.164 175.900 0.242 0.000 1.129 218 Y CA 0.838 59.034 58.100 0.160 0.000 1.201 218 Y CB -0.354 38.185 38.460 0.133 0.000 0.999 218 Y HN 0.031 nan 8.280 nan 0.000 0.541 219 F N 1.468 121.602 119.950 0.308 0.000 2.134 219 F HA -0.189 4.338 4.527 0.000 0.000 0.299 219 F C 1.913 177.939 175.800 0.378 0.000 1.097 219 F CA 1.702 59.902 58.000 0.334 0.000 1.264 219 F CB -0.487 38.666 39.000 0.255 0.000 1.001 219 F HN 0.058 nan 8.300 nan 0.000 0.479 220 E N 0.380 120.588 120.200 0.013 0.000 2.031 220 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 220 E C 2.135 178.649 176.600 -0.143 0.000 0.994 220 E CA 1.732 58.056 56.400 -0.126 0.000 0.800 220 E CB -0.249 29.448 29.700 -0.005 0.000 0.752 220 E HN 0.441 nan 8.360 nan 0.000 0.447 221 K N 0.214 120.581 120.400 -0.055 0.000 2.063 221 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 221 K C 1.910 178.452 176.600 -0.098 0.000 1.048 221 K CA 1.493 57.737 56.287 -0.072 0.000 0.928 221 K CB -0.322 32.157 32.500 -0.034 0.000 0.713 221 K HN 0.250 nan 8.250 nan 0.000 0.442 222 W N 2.372 123.594 121.300 -0.130 0.000 2.338 222 W HA -0.220 4.440 4.660 0.000 0.000 0.304 222 W C 1.929 178.313 176.519 -0.225 0.000 1.212 222 W CA 1.929 59.189 57.345 -0.142 0.000 1.264 222 W CB -0.396 29.008 29.460 -0.093 0.000 1.142 222 W HN -0.078 nan 8.180 nan 0.000 0.512 223 S N 1.206 116.335 115.700 -0.952 0.000 2.359 223 S HA -0.276 4.194 4.470 -0.000 0.000 0.222 223 S C 2.146 176.283 174.600 -0.772 0.000 1.038 223 S CA 2.055 59.547 58.200 -1.180 0.000 1.051 223 S CB -1.508 61.300 63.200 -0.653 0.000 0.944 223 S HN 0.488 nan 8.310 nan 0.000 0.433 224 A N 2.389 124.927 122.820 -0.471 0.000 1.859 224 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 224 A C 2.395 179.793 177.584 -0.310 0.000 1.209 224 A CA 2.677 54.529 52.037 -0.307 0.000 0.639 224 A CB -1.411 17.463 19.000 -0.210 0.000 0.835 224 A HN 0.681 nan 8.150 nan 0.000 0.450 225 S N -1.701 113.809 115.700 -0.318 0.000 2.500 225 S HA -0.083 4.387 4.470 -0.000 0.000 0.239 225 S C 1.490 175.907 174.600 -0.306 0.000 0.989 225 S CA 1.662 59.710 58.200 -0.253 0.000 0.951 225 S CB -0.291 62.804 63.200 -0.176 0.000 0.759 225 S HN 0.377 nan 8.310 nan 0.000 0.523 226 M N 0.981 120.278 119.600 -0.506 0.000 2.502 226 M HA 0.446 4.926 4.480 -0.000 0.000 0.243 226 M C 0.368 176.506 176.300 -0.271 0.000 1.130 226 M CA -0.305 54.715 55.300 -0.467 0.000 1.055 226 M CB -0.661 31.412 32.600 -0.879 0.000 1.457 226 M HN 0.262 nan 8.290 nan 0.000 0.488 227 L N 0.000 121.078 121.223 -0.241 0.000 2.949 227 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 227 L CA 0.000 54.758 54.840 -0.136 0.000 0.813 227 L CB 0.000 41.985 42.059 -0.123 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502