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 3ckl_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLSPKDILRK DLKLVHGYPM TCAFASNWEK IEQFHSRPDD IVIATYPKSG DATA SEQUENCE TTWVSEIIDM ILNDGDIEKC KRGFITEKVP MLEMTLPGLR TSGIEQLEKN DATA SEQUENCE PSPRIVKTHL PTDLLPKSFW ENNCKMIYLA RNAKDVSVSY YHFDLMNNLQ DATA SEQUENCE PFPGTWEEYL EKFLTGKVAY GSWFTHVKNW WKKKEEHPIL FLYYEDMKEN DATA SEQUENCE PKEEIKKIIR FLEKNLNDEI LDRIIHHTSF EVMKDNPLVN YTHLPTTVMD DATA SEQUENCE HSKSPFMRKG TAGDWKNYFT VAQNEKFDAI YETEMSKTAL QFRTEI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.612 32.600 0.019 0.000 1.302 2 L N 1.749 122.987 121.223 0.026 0.000 2.399 2 L HA 0.470 4.811 4.340 0.001 0.000 0.266 2 L C 1.100 177.985 176.870 0.026 0.000 1.114 2 L CA -0.374 54.483 54.840 0.028 0.000 0.804 2 L CB 1.323 43.402 42.059 0.034 0.000 1.146 2 L HN 0.301 nan 8.230 nan 0.000 0.451 3 S N 1.552 117.266 115.700 0.024 0.000 2.580 3 S HA 0.370 4.840 4.470 0.001 0.000 0.274 3 S C -2.461 172.154 174.600 0.024 0.000 1.329 3 S CA -1.303 56.910 58.200 0.022 0.000 1.036 3 S CB 0.758 63.969 63.200 0.019 0.000 0.919 3 S HN 0.317 nan 8.310 nan 0.000 0.515 4 P HA 0.240 nan 4.420 nan 0.000 0.266 4 P C -0.559 176.753 177.300 0.020 0.000 1.195 4 P CA -0.031 63.082 63.100 0.021 0.000 0.768 4 P CB 0.319 32.028 31.700 0.015 0.000 0.838 5 K N 1.264 121.678 120.400 0.022 0.000 2.281 5 K HA 0.289 4.610 4.320 0.001 0.000 0.242 5 K C -0.511 176.095 176.600 0.010 0.000 0.971 5 K CA -0.742 55.556 56.287 0.019 0.000 0.834 5 K CB 0.959 33.476 32.500 0.028 0.000 1.181 5 K HN 0.284 nan 8.250 nan 0.000 0.435 6 D N 2.757 123.160 120.400 0.006 0.000 2.435 6 D HA 0.078 4.719 4.640 0.001 0.000 0.230 6 D C 0.382 176.673 176.300 -0.015 0.000 1.215 6 D CA 0.000 53.998 54.000 -0.004 0.000 0.947 6 D CB -0.065 40.735 40.800 -0.001 0.000 1.048 6 D HN 0.529 nan 8.370 nan 0.000 0.512 7 I N -0.092 120.462 120.570 -0.027 0.000 4.327 7 I HA 0.255 4.425 4.170 0.001 0.000 0.331 7 I C -0.115 175.950 176.117 -0.087 0.000 1.348 7 I CA -0.396 60.875 61.300 -0.048 0.000 1.152 7 I CB 0.146 38.126 38.000 -0.033 0.000 1.151 7 I HN 0.018 nan 8.210 nan 0.000 0.410 8 L N 3.953 125.126 121.223 -0.083 0.000 2.410 8 L HA 0.338 4.678 4.340 0.001 0.000 0.273 8 L C 0.477 177.246 176.870 -0.169 0.000 1.144 8 L CA -0.262 54.503 54.840 -0.125 0.000 0.863 8 L CB 0.303 42.305 42.059 -0.095 0.000 1.140 8 L HN 0.343 nan 8.230 nan 0.000 0.463 9 R N 1.077 121.412 120.500 -0.274 0.000 3.641 9 R HA -0.138 4.202 4.340 0.001 0.000 0.286 9 R C -0.470 175.695 176.300 -0.226 0.000 1.153 9 R CA 0.593 56.449 56.100 -0.406 0.000 0.775 9 R CB -1.614 28.308 30.300 -0.630 0.000 1.215 9 R HN 0.561 nan 8.270 nan 0.000 0.474 10 K N 1.185 121.490 120.400 -0.158 0.000 2.098 10 K HA 0.219 4.539 4.320 0.001 0.000 0.261 10 K C 0.332 176.881 176.600 -0.085 0.000 0.987 10 K CA -0.789 55.444 56.287 -0.090 0.000 0.916 10 K CB 0.858 33.315 32.500 -0.071 0.000 1.039 10 K HN -0.068 nan 8.250 nan 0.000 0.455 11 D N 1.551 121.924 120.400 -0.046 0.000 2.515 11 D HA -0.053 4.588 4.640 0.001 0.000 0.232 11 D C 0.491 176.760 176.300 -0.053 0.000 1.157 11 D CA 0.336 54.314 54.000 -0.037 0.000 0.871 11 D CB 0.452 41.241 40.800 -0.019 0.000 1.200 11 D HN 0.224 nan 8.370 nan 0.000 0.466 12 L N 1.878 123.071 121.223 -0.050 0.000 2.514 12 L HA 0.004 4.345 4.340 0.001 0.000 0.280 12 L C 1.125 177.965 176.870 -0.049 0.000 1.223 12 L CA 0.596 55.402 54.840 -0.056 0.000 0.864 12 L CB 0.078 42.113 42.059 -0.041 0.000 1.118 12 L HN 0.075 nan 8.230 nan 0.000 0.494 13 K N 3.523 123.887 120.400 -0.059 0.000 2.207 13 K HA 0.573 4.894 4.320 0.001 0.000 0.255 13 K C -0.922 175.632 176.600 -0.077 0.000 0.941 13 K CA -0.818 55.435 56.287 -0.057 0.000 0.825 13 K CB 2.004 34.475 32.500 -0.048 0.000 1.119 13 K HN 0.386 nan 8.250 nan 0.000 0.430 14 L N 2.281 123.458 121.223 -0.078 0.000 2.349 14 L HA 0.298 4.639 4.340 0.001 0.000 0.275 14 L C -0.364 176.403 176.870 -0.171 0.000 1.115 14 L CA -0.834 53.949 54.840 -0.095 0.000 0.820 14 L CB 0.922 42.937 42.059 -0.074 0.000 1.135 14 L HN 0.224 nan 8.230 nan 0.000 0.445 15 V N 3.000 122.771 119.914 -0.238 0.000 2.378 15 V HA 0.241 4.361 4.120 0.001 0.000 0.288 15 V C -0.018 175.917 176.094 -0.266 0.000 1.016 15 V CA -0.633 61.378 62.300 -0.481 0.000 0.840 15 V CB 0.910 32.179 31.823 -0.923 0.000 0.994 15 V HN 0.775 nan 8.190 nan 0.000 0.431 16 H N 4.013 122.998 119.070 -0.142 0.000 2.484 16 H HA -0.239 4.317 4.556 0.001 0.000 0.321 16 H C 1.559 176.878 175.328 -0.014 0.000 1.065 16 H CA 1.347 57.375 56.048 -0.032 0.000 1.118 16 H CB -1.064 28.714 29.762 0.026 0.000 1.511 16 H HN 1.357 nan 8.280 nan 0.000 0.403 17 G N -1.493 107.308 108.800 0.002 0.000 2.225 17 G HA2 -0.340 3.620 3.960 0.001 0.000 0.254 17 G HA3 -0.340 3.620 3.960 0.001 0.000 0.254 17 G C -0.049 174.725 174.900 -0.210 0.000 0.988 17 G CA 0.358 45.389 45.100 -0.115 0.000 0.625 17 G HN 0.506 nan 8.290 nan 0.000 0.527 18 Y N 1.925 122.208 120.300 -0.029 0.000 2.326 18 Y HA 0.509 5.059 4.550 0.001 0.000 0.337 18 Y C -1.858 174.002 175.900 -0.067 0.000 1.023 18 Y CA -2.281 55.812 58.100 -0.012 0.000 1.143 18 Y CB 1.475 39.946 38.460 0.018 0.000 1.183 18 Y HN -0.029 nan 8.280 nan 0.000 0.485 19 P HA 0.092 nan 4.420 nan 0.000 0.268 19 P C -0.564 176.724 177.300 -0.020 0.000 1.205 19 P CA 0.308 63.425 63.100 0.029 0.000 0.771 19 P CB 0.551 32.278 31.700 0.046 0.000 0.858 20 M N 0.875 120.416 119.600 -0.098 0.000 2.433 20 M HA 0.207 4.687 4.480 0.001 0.000 0.290 20 M C -0.254 175.951 176.300 -0.158 0.000 1.173 20 M CA -0.437 54.745 55.300 -0.196 0.000 0.905 20 M CB 1.909 34.384 32.600 -0.208 0.000 1.692 20 M HN 0.115 nan 8.290 nan 0.000 0.462 21 T N 1.192 115.616 114.554 -0.216 0.000 2.891 21 T HA -0.057 4.293 4.350 0.001 0.000 0.296 21 T C 1.387 175.954 174.700 -0.222 0.000 1.025 21 T CA 0.161 62.096 62.100 -0.276 0.000 1.149 21 T CB 0.400 68.931 68.868 -0.560 0.000 1.007 21 T HN 0.910 nan 8.240 nan 0.000 0.528 22 C N 3.556 122.748 119.300 -0.180 0.000 2.413 22 C HA -0.138 4.323 4.460 0.001 0.000 0.277 22 C C 2.945 177.900 174.990 -0.057 0.000 1.228 22 C CA 1.313 60.273 59.018 -0.098 0.000 1.731 22 C CB -1.516 26.170 27.740 -0.089 0.000 2.042 22 C HN 1.027 nan 8.230 nan 0.000 0.468 23 A N -0.237 122.505 122.820 -0.129 0.000 1.958 23 A HA -0.148 4.172 4.320 0.001 0.000 0.221 23 A C 1.690 179.432 177.584 0.263 0.000 1.178 23 A CA 2.124 54.158 52.037 -0.005 0.000 0.642 23 A CB -0.829 18.110 19.000 -0.101 0.000 0.816 23 A HN 0.668 nan 8.150 nan 0.000 0.453 24 F N -1.299 118.705 119.950 0.090 0.000 2.727 24 F HA 0.431 4.958 4.527 0.001 0.000 0.302 24 F C 2.117 178.061 175.800 0.240 0.000 1.097 24 F CA -0.516 57.582 58.000 0.163 0.000 1.330 24 F CB -0.827 38.289 39.000 0.193 0.000 1.084 24 F HN 0.253 nan 8.300 nan 0.000 0.578 25 A N -0.980 122.015 122.820 0.293 0.000 2.238 25 A HA 0.196 4.516 4.320 0.001 0.000 0.210 25 A C 1.290 179.013 177.584 0.233 0.000 1.179 25 A CA 0.161 52.325 52.037 0.212 0.000 0.827 25 A CB -0.333 18.687 19.000 0.034 0.000 0.856 25 A HN 0.102 nan 8.150 nan 0.000 0.488 26 S N 0.840 116.672 115.700 0.221 0.000 2.601 26 S HA 0.319 4.789 4.470 0.001 0.000 0.271 26 S C 0.583 175.306 174.600 0.205 0.000 1.305 26 S CA -0.375 57.930 58.200 0.175 0.000 1.022 26 S CB 0.519 63.793 63.200 0.122 0.000 0.940 26 S HN 0.536 nan 8.310 nan 0.000 0.525 27 N N 0.780 119.578 118.700 0.165 0.000 2.705 27 N HA -0.169 4.571 4.740 0.001 0.000 0.255 27 N C 0.273 175.878 175.510 0.159 0.000 1.008 27 N CA 0.377 53.508 53.050 0.136 0.000 0.742 27 N CB -1.003 37.535 38.487 0.085 0.000 0.906 27 N HN 0.868 nan 8.380 nan 0.000 0.541 28 W N -0.093 121.230 121.300 0.038 0.000 2.392 28 W HA -0.242 4.418 4.660 0.000 0.000 0.279 28 W C 1.967 178.531 176.519 0.075 0.000 1.225 28 W CA 2.083 59.457 57.345 0.047 0.000 1.233 28 W CB -0.249 29.212 29.460 0.001 0.000 1.122 28 W HN 0.587 nan 8.180 nan 0.000 0.561 29 E N 1.112 121.388 120.200 0.127 0.000 2.130 29 E HA -0.320 4.031 4.350 0.001 0.000 0.196 29 E C 1.792 178.365 176.600 -0.046 0.000 0.998 29 E CA 2.002 58.438 56.400 0.060 0.000 0.806 29 E CB -1.019 28.731 29.700 0.085 0.000 0.738 29 E HN 0.459 nan 8.360 nan 0.000 0.459 30 K N -0.189 120.174 120.400 -0.063 0.000 2.063 30 K HA -0.109 4.211 4.320 0.001 0.000 0.208 30 K C 2.291 178.806 176.600 -0.141 0.000 1.048 30 K CA 1.635 57.880 56.287 -0.070 0.000 0.928 30 K CB -0.363 32.113 32.500 -0.040 0.000 0.713 30 K HN 0.459 nan 8.250 nan 0.000 0.442 31 I N 1.071 121.425 120.570 -0.359 0.000 2.142 31 I HA -0.260 3.910 4.170 0.001 0.000 0.240 31 I C 2.185 178.121 176.117 -0.302 0.000 1.078 31 I CA 1.547 62.550 61.300 -0.494 0.000 1.343 31 I CB -0.533 36.753 38.000 -1.191 0.000 1.046 31 I HN 0.319 nan 8.210 nan 0.000 0.405 32 E N 0.656 120.663 120.200 -0.322 0.000 2.147 32 E HA -0.300 4.050 4.350 0.001 0.000 0.199 32 E C 1.905 178.481 176.600 -0.040 0.000 1.005 32 E CA 1.373 57.744 56.400 -0.049 0.000 0.810 32 E CB -0.164 29.588 29.700 0.087 0.000 0.736 32 E HN 0.586 nan 8.360 nan 0.000 0.460 33 Q N -0.206 119.545 119.800 -0.082 0.000 2.365 33 Q HA 0.032 4.372 4.340 0.001 0.000 0.203 33 Q C -0.098 175.726 176.000 -0.293 0.000 0.929 33 Q CA -0.419 55.287 55.803 -0.162 0.000 0.948 33 Q CB 0.012 28.676 28.738 -0.123 0.000 1.043 33 Q HN 0.154 nan 8.270 nan 0.000 0.505 34 F N 2.336 122.114 119.950 -0.287 0.000 2.623 34 F HA -0.118 4.410 4.527 0.001 0.000 0.383 34 F C 0.276 175.827 175.800 -0.415 0.000 1.077 34 F CA 0.099 57.933 58.000 -0.275 0.000 1.268 34 F CB 0.438 39.325 39.000 -0.188 0.000 1.053 34 F HN 0.125 nan 8.300 nan 0.000 0.571 35 H N 5.451 123.853 119.070 -1.113 0.000 2.820 35 H HA 0.178 4.734 4.556 0.001 0.000 0.278 35 H C 0.469 175.095 175.328 -1.170 0.000 1.142 35 H CA -0.144 55.378 56.048 -0.877 0.000 1.346 35 H CB 0.498 29.917 29.762 -0.572 0.000 1.438 35 H HN 0.662 nan 8.280 nan 0.000 0.473 36 S N 4.210 119.483 115.700 -0.711 0.000 2.655 36 S HA 0.476 4.946 4.470 0.001 0.000 0.265 36 S C 0.385 174.854 174.600 -0.219 0.000 1.240 36 S CA -0.812 57.101 58.200 -0.478 0.000 0.986 36 S CB 1.792 64.578 63.200 -0.690 0.000 0.985 36 S HN 0.596 nan 8.310 nan 0.000 0.562 37 R N 0.288 120.752 120.500 -0.060 0.000 2.740 37 R HA 0.406 4.746 4.340 0.001 0.000 0.282 37 R C -2.222 174.098 176.300 0.033 0.000 0.969 37 R CA -2.284 53.805 56.100 -0.018 0.000 0.918 37 R CB 1.403 31.706 30.300 0.005 0.000 1.175 37 R HN 0.392 nan 8.270 nan 0.000 0.464 38 P HA -0.160 nan 4.420 nan 0.000 0.221 38 P C 0.151 177.488 177.300 0.062 0.000 1.145 38 P CA 1.198 64.327 63.100 0.049 0.000 0.795 38 P CB 0.193 31.909 31.700 0.027 0.000 0.775 39 D N -2.512 117.919 120.400 0.052 0.000 2.340 39 D HA 0.003 4.644 4.640 0.001 0.000 0.217 39 D C -0.208 176.139 176.300 0.078 0.000 1.081 39 D CA -0.150 53.880 54.000 0.049 0.000 0.842 39 D CB -0.846 39.969 40.800 0.025 0.000 0.934 39 D HN 0.010 nan 8.370 nan 0.000 0.511 40 D N 1.030 121.505 120.400 0.125 0.000 2.488 40 D HA 0.099 4.739 4.640 0.001 0.000 0.238 40 D C 0.382 176.779 176.300 0.162 0.000 1.138 40 D CA 0.297 54.405 54.000 0.179 0.000 0.873 40 D CB 1.085 42.076 40.800 0.318 0.000 1.183 40 D HN 0.264 nan 8.370 nan 0.000 0.458 41 I N 2.118 122.760 120.570 0.119 0.000 2.339 41 I HA 0.142 4.313 4.170 0.001 0.000 0.290 41 I C -0.204 175.942 176.117 0.049 0.000 0.994 41 I CA -0.910 60.449 61.300 0.098 0.000 1.191 41 I CB 1.581 39.629 38.000 0.079 0.000 1.343 41 I HN -0.075 nan 8.210 nan 0.000 0.458 42 V N 7.651 127.576 119.914 0.018 0.000 2.383 42 V HA 0.352 4.472 4.120 0.001 0.000 0.275 42 V C 0.236 176.261 176.094 -0.115 0.000 1.036 42 V CA -0.390 61.831 62.300 -0.132 0.000 0.889 42 V CB 1.372 33.015 31.823 -0.300 0.000 0.985 42 V HN 0.472 nan 8.190 nan 0.000 0.459 43 I N 4.825 125.299 120.570 -0.161 0.000 2.307 43 I HA 0.632 4.803 4.170 0.001 0.000 0.289 43 I C 0.435 176.380 176.117 -0.288 0.000 1.021 43 I CA -0.050 61.135 61.300 -0.192 0.000 1.224 43 I CB 1.222 39.132 38.000 -0.150 0.000 1.376 43 I HN 0.678 nan 8.210 nan 0.000 0.470 44 A N 4.864 127.461 122.820 -0.373 0.000 2.350 44 A HA 0.937 5.257 4.320 0.001 0.000 0.324 44 A C -0.195 177.057 177.584 -0.553 0.000 1.118 44 A CA -0.422 51.338 52.037 -0.462 0.000 0.783 44 A CB 1.402 19.933 19.000 -0.782 0.000 1.236 44 A HN 0.691 nan 8.150 nan 0.000 0.457 45 T N -1.213 113.116 114.554 -0.376 0.000 2.889 45 T HA 0.502 4.852 4.350 0.001 0.000 0.315 45 T C -0.857 173.712 174.700 -0.218 0.000 1.291 45 T CA -0.520 61.317 62.100 -0.439 0.000 1.028 45 T CB 0.586 69.304 68.868 -0.250 0.000 1.235 45 T HN 0.683 nan 8.240 nan 0.000 0.491 46 Y N 2.769 122.766 120.300 -0.505 0.000 2.480 46 Y HA 0.376 4.926 4.550 0.001 0.000 0.338 46 Y C -2.286 173.270 175.900 -0.573 0.000 1.220 46 Y CA -1.185 56.500 58.100 -0.691 0.000 1.430 46 Y CB 0.484 38.700 38.460 -0.407 0.000 1.311 46 Y HN 0.477 nan 8.280 nan 0.000 0.575 47 P HA -0.130 nan 4.420 nan 0.000 0.263 47 P C -0.805 176.077 177.300 -0.696 0.000 1.168 47 P CA 1.030 63.348 63.100 -1.304 0.000 0.759 47 P CB 0.298 30.998 31.700 -1.666 0.000 0.782 48 K N -0.016 120.040 120.400 -0.573 0.000 3.379 48 K HA -0.105 4.215 4.320 0.001 0.000 0.300 48 K C 0.341 176.808 176.600 -0.222 0.000 1.302 48 K CA 0.772 56.813 56.287 -0.409 0.000 0.877 48 K CB -2.864 29.400 32.500 -0.394 0.000 1.343 48 K HN 0.414 nan 8.250 nan 0.000 0.488 49 S N -0.424 115.200 115.700 -0.127 0.000 2.557 49 S HA 0.370 4.840 4.470 0.001 0.000 0.223 49 S C 1.091 175.789 174.600 0.163 0.000 0.969 49 S CA 0.331 58.518 58.200 -0.022 0.000 0.927 49 S CB 1.058 64.252 63.200 -0.009 0.000 0.806 49 S HN 0.755 nan 8.310 nan 0.000 0.489 50 G N 1.484 110.410 108.800 0.211 0.000 2.173 50 G HA2 -0.226 3.735 3.960 0.001 0.000 0.174 50 G HA3 -0.226 3.735 3.960 0.001 0.000 0.174 50 G C 0.562 175.633 174.900 0.285 0.000 1.025 50 G CA 0.216 45.587 45.100 0.452 0.000 0.706 50 G HN 0.405 nan 8.290 nan 0.000 0.499 51 T N 0.399 115.055 114.554 0.171 0.000 2.674 51 T HA -0.132 4.219 4.350 0.001 0.000 0.265 51 T C 2.564 177.373 174.700 0.181 0.000 1.039 51 T CA 2.317 64.483 62.100 0.110 0.000 1.150 51 T CB -0.466 68.463 68.868 0.101 0.000 0.864 51 T HN 0.440 nan 8.240 nan 0.000 0.427 52 T N 0.832 115.564 114.554 0.296 0.000 2.684 52 T HA -0.145 4.205 4.350 0.001 0.000 0.267 52 T C 1.478 176.382 174.700 0.339 0.000 1.036 52 T CA 1.221 63.523 62.100 0.337 0.000 1.148 52 T CB -0.476 68.688 68.868 0.492 0.000 0.863 52 T HN 0.441 nan 8.240 nan 0.000 0.436 53 W N 1.679 123.069 121.300 0.150 0.000 2.315 53 W HA -0.153 4.507 4.660 0.001 0.000 0.323 53 W C 2.401 178.948 176.519 0.046 0.000 1.233 53 W CA 0.502 57.903 57.345 0.093 0.000 1.267 53 W CB -1.172 28.345 29.460 0.094 0.000 1.160 53 W HN 0.087 nan 8.180 nan 0.000 0.474 54 V N 0.431 120.413 119.914 0.114 0.000 2.667 54 V HA -0.189 3.932 4.120 0.001 0.000 0.252 54 V C 2.410 178.498 176.094 -0.011 0.000 1.065 54 V CA 2.274 64.512 62.300 -0.104 0.000 1.083 54 V CB -0.635 31.081 31.823 -0.179 0.000 0.692 54 V HN 0.149 nan 8.190 nan 0.000 0.468 55 S N 0.088 115.819 115.700 0.052 0.000 2.359 55 S HA -0.245 4.225 4.470 0.001 0.000 0.224 55 S C 1.888 176.528 174.600 0.066 0.000 1.035 55 S CA 1.958 60.188 58.200 0.049 0.000 1.018 55 S CB -0.306 62.937 63.200 0.071 0.000 0.876 55 S HN 0.742 nan 8.310 nan 0.000 0.448 56 E N 1.210 121.475 120.200 0.108 0.000 2.110 56 E HA -0.049 4.301 4.350 0.001 0.000 0.193 56 E C 1.776 178.449 176.600 0.122 0.000 0.988 56 E CA 0.929 57.403 56.400 0.122 0.000 0.804 56 E CB -0.360 29.423 29.700 0.138 0.000 0.745 56 E HN 0.539 nan 8.360 nan 0.000 0.458 57 I N 0.095 120.718 120.570 0.089 0.000 2.179 57 I HA -0.271 3.900 4.170 0.001 0.000 0.242 57 I C 2.174 178.310 176.117 0.033 0.000 1.088 57 I CA 1.127 62.455 61.300 0.045 0.000 1.357 57 I CB -0.243 37.720 38.000 -0.062 0.000 1.051 57 I HN 0.167 nan 8.210 nan 0.000 0.409 58 I N 0.314 120.895 120.570 0.019 0.000 2.353 58 I HA -0.270 3.901 4.170 0.001 0.000 0.248 58 I C 2.180 178.315 176.117 0.030 0.000 1.119 58 I CA 1.320 62.633 61.300 0.022 0.000 1.417 58 I CB -0.451 37.559 38.000 0.017 0.000 1.078 58 I HN 0.237 nan 8.210 nan 0.000 0.421 59 D N 0.899 121.321 120.400 0.037 0.000 2.123 59 D HA -0.212 4.428 4.640 0.001 0.000 0.196 59 D C 2.298 178.615 176.300 0.028 0.000 0.992 59 D CA 1.485 55.504 54.000 0.032 0.000 0.833 59 D CB 0.094 40.917 40.800 0.038 0.000 0.954 59 D HN 0.049 nan 8.370 nan 0.000 0.455 60 M N -0.127 119.500 119.600 0.045 0.000 2.086 60 M HA -0.108 4.372 4.480 0.001 0.000 0.261 60 M C 2.392 178.703 176.300 0.018 0.000 1.067 60 M CA 0.973 56.291 55.300 0.031 0.000 1.116 60 M CB -0.691 31.951 32.600 0.070 0.000 1.348 60 M HN 0.207 nan 8.290 nan 0.000 0.407 61 I N 0.212 120.797 120.570 0.026 0.000 2.163 61 I HA -0.335 3.836 4.170 0.001 0.000 0.243 61 I C 2.269 178.394 176.117 0.014 0.000 1.085 61 I CA 1.204 62.516 61.300 0.021 0.000 1.347 61 I CB -0.472 37.544 38.000 0.026 0.000 1.044 61 I HN 0.247 nan 8.210 nan 0.000 0.408 62 L N 0.317 121.548 121.223 0.015 0.000 2.275 62 L HA -0.138 4.203 4.340 0.001 0.000 0.215 62 L C 1.320 178.191 176.870 0.002 0.000 1.119 62 L CA 0.967 55.812 54.840 0.009 0.000 0.790 62 L CB -0.551 41.516 42.059 0.013 0.000 0.919 62 L HN 0.374 nan 8.230 nan 0.000 0.443 63 N N -0.155 118.544 118.700 -0.003 0.000 2.251 63 N HA -0.011 4.730 4.740 0.001 0.000 0.217 63 N C -0.382 175.119 175.510 -0.016 0.000 1.124 63 N CA 0.146 53.188 53.050 -0.013 0.000 0.843 63 N CB 0.360 38.834 38.487 -0.022 0.000 1.024 63 N HN 0.178 nan 8.380 nan 0.000 0.501 64 D N 0.156 120.551 120.400 -0.009 0.000 2.811 64 D HA -0.198 4.442 4.640 0.001 0.000 0.231 64 D C 0.945 177.237 176.300 -0.013 0.000 1.157 64 D CA 1.116 55.112 54.000 -0.008 0.000 0.716 64 D CB -1.450 39.345 40.800 -0.009 0.000 1.077 64 D HN 0.517 nan 8.370 nan 0.000 0.428 65 G N 0.523 109.313 108.800 -0.017 0.000 2.148 65 G HA2 -0.331 3.630 3.960 0.001 0.000 0.254 65 G HA3 -0.331 3.630 3.960 0.001 0.000 0.254 65 G C -0.050 174.815 174.900 -0.058 0.000 0.981 65 G CA 0.293 45.376 45.100 -0.029 0.000 0.670 65 G HN 0.524 nan 8.290 nan 0.000 0.528 66 D N 0.467 120.833 120.400 -0.057 0.000 2.367 66 D HA 0.280 4.921 4.640 0.001 0.000 0.255 66 D C 1.923 178.157 176.300 -0.110 0.000 1.300 66 D CA -0.300 53.659 54.000 -0.069 0.000 0.959 66 D CB -0.249 40.521 40.800 -0.050 0.000 1.064 66 D HN 0.354 nan 8.370 nan 0.000 0.509 67 I N 2.590 123.070 120.570 -0.150 0.000 2.264 67 I HA -0.267 3.903 4.170 0.001 0.000 0.248 67 I C 2.108 178.132 176.117 -0.155 0.000 1.111 67 I CA 0.792 61.952 61.300 -0.233 0.000 1.382 67 I CB 0.071 37.926 38.000 -0.241 0.000 1.060 67 I HN 0.303 nan 8.210 nan 0.000 0.418 68 E N 1.179 121.317 120.200 -0.102 0.000 2.077 68 E HA -0.205 4.146 4.350 0.001 0.000 0.193 68 E C 2.120 178.674 176.600 -0.077 0.000 0.989 68 E CA 1.262 57.615 56.400 -0.079 0.000 0.800 68 E CB -0.252 29.412 29.700 -0.060 0.000 0.746 68 E HN 0.494 nan 8.360 nan 0.000 0.452 69 K N -0.098 120.260 120.400 -0.072 0.000 2.148 69 K HA -0.036 4.284 4.320 0.001 0.000 0.204 69 K C 2.090 178.651 176.600 -0.064 0.000 1.050 69 K CA 1.000 57.251 56.287 -0.060 0.000 0.942 69 K CB -0.096 32.376 32.500 -0.047 0.000 0.724 69 K HN 0.113 nan 8.250 nan 0.000 0.446 70 C N 1.047 120.300 119.300 -0.079 0.000 2.491 70 C HA 0.041 4.502 4.460 0.001 0.000 0.277 70 C C 1.621 176.575 174.990 -0.061 0.000 1.455 70 C CA 0.400 59.382 59.018 -0.061 0.000 1.758 70 C CB -0.714 26.981 27.740 -0.075 0.000 1.745 70 C HN 0.333 nan 8.230 nan 0.000 0.558 71 K N 0.641 120.989 120.400 -0.088 0.000 2.373 71 K HA 0.053 4.373 4.320 0.001 0.000 0.202 71 K C 2.010 178.523 176.600 -0.146 0.000 1.025 71 K CA -0.223 55.995 56.287 -0.114 0.000 1.115 71 K CB 0.057 32.497 32.500 -0.099 0.000 0.858 71 K HN 0.558 nan 8.250 nan 0.000 0.525 72 R N 0.235 120.665 120.500 -0.115 0.000 2.249 72 R HA -0.032 4.308 4.340 0.001 0.000 0.230 72 R C 0.523 176.738 176.300 -0.142 0.000 1.121 72 R CA 1.131 57.167 56.100 -0.108 0.000 0.997 72 R CB 0.016 30.274 30.300 -0.070 0.000 0.867 72 R HN 0.061 nan 8.270 nan 0.000 0.465 73 G N -0.497 108.186 108.800 -0.196 0.000 2.523 73 G HA2 0.396 4.356 3.960 0.001 0.000 0.291 73 G HA3 0.396 4.356 3.960 0.001 0.000 0.291 73 G C -1.362 173.343 174.900 -0.325 0.000 1.450 73 G CA -1.083 43.873 45.100 -0.240 0.000 0.790 73 G HN 0.039 nan 8.290 nan 0.000 0.496 74 F N 0.199 120.024 119.950 -0.207 0.000 2.496 74 F HA 0.245 4.772 4.527 0.001 0.000 0.344 74 F C 1.915 177.547 175.800 -0.279 0.000 1.155 74 F CA -0.225 57.546 58.000 -0.381 0.000 1.302 74 F CB 0.806 39.386 39.000 -0.700 0.000 1.159 74 F HN 0.331 nan 8.300 nan 0.000 0.595 75 I N 1.701 122.195 120.570 -0.127 0.000 2.335 75 I HA -0.269 3.901 4.170 0.001 0.000 0.251 75 I C 2.416 178.514 176.117 -0.031 0.000 1.129 75 I CA 2.111 63.356 61.300 -0.091 0.000 1.402 75 I CB -0.840 37.078 38.000 -0.137 0.000 1.069 75 I HN 0.795 nan 8.210 nan 0.000 0.424 76 T N -2.660 111.887 114.554 -0.012 0.000 2.881 76 T HA -0.131 4.220 4.350 0.001 0.000 0.270 76 T C 1.682 176.427 174.700 0.074 0.000 1.068 76 T CA 1.528 63.678 62.100 0.084 0.000 1.131 76 T CB -0.353 68.630 68.868 0.191 0.000 0.871 76 T HN 0.339 nan 8.240 nan 0.000 0.479 77 E N 1.032 121.275 120.200 0.072 0.000 2.140 77 E HA 0.160 4.510 4.350 0.001 0.000 0.191 77 E C 2.351 178.970 176.600 0.033 0.000 0.973 77 E CA 0.592 57.028 56.400 0.059 0.000 0.829 77 E CB -0.016 29.730 29.700 0.076 0.000 0.781 77 E HN 0.502 nan 8.360 nan 0.000 0.466 78 K N -0.050 120.359 120.400 0.016 0.000 2.057 78 K HA 0.033 4.353 4.320 0.001 0.000 0.206 78 K C 0.005 176.614 176.600 0.015 0.000 1.050 78 K CA 0.929 57.220 56.287 0.008 0.000 0.935 78 K CB 0.428 32.924 32.500 -0.006 0.000 0.715 78 K HN -0.062 nan 8.250 nan 0.000 0.439 79 V N 3.159 123.083 119.914 0.017 0.000 2.467 79 V HA 0.183 4.304 4.120 0.001 0.000 0.260 79 V C -2.659 173.440 176.094 0.008 0.000 0.963 79 V CA -1.733 60.574 62.300 0.012 0.000 0.856 79 V CB 0.889 32.721 31.823 0.014 0.000 1.087 79 V HN 0.027 nan 8.190 nan 0.000 0.467 80 P HA 0.221 nan 4.420 nan 0.000 0.271 80 P C -0.185 177.079 177.300 -0.061 0.000 1.218 80 P CA -0.354 62.740 63.100 -0.010 0.000 0.780 80 P CB 0.678 32.371 31.700 -0.012 0.000 0.901 81 M N 4.260 123.821 119.600 -0.066 0.000 2.143 81 M HA 0.067 4.547 4.480 0.001 0.000 0.348 81 M C 0.936 177.117 176.300 -0.197 0.000 1.375 81 M CA -0.551 54.667 55.300 -0.136 0.000 1.124 81 M CB 0.249 32.791 32.600 -0.097 0.000 1.669 81 M HN 0.223 nan 8.290 nan 0.000 0.469 82 L N 5.022 126.102 121.223 -0.239 0.000 1.997 82 L HA -0.215 4.125 4.340 0.001 0.000 0.216 82 L C 2.185 178.879 176.870 -0.294 0.000 1.074 82 L CA 2.333 56.988 54.840 -0.308 0.000 0.763 82 L CB -0.530 41.329 42.059 -0.334 0.000 0.890 82 L HN 0.841 nan 8.230 nan 0.000 0.434 83 E N -0.486 119.565 120.200 -0.249 0.000 2.502 83 E HA -0.102 4.249 4.350 0.001 0.000 0.194 83 E C 0.938 177.205 176.600 -0.554 0.000 1.062 83 E CA -0.134 56.111 56.400 -0.258 0.000 0.867 83 E CB -0.529 29.200 29.700 0.049 0.000 0.888 83 E HN 0.481 nan 8.360 nan 0.000 0.510 84 M N 2.127 121.351 119.600 -0.626 0.000 2.219 84 M HA 0.160 4.640 4.480 0.001 0.000 0.353 84 M C -0.781 175.287 176.300 -0.386 0.000 1.304 84 M CA 0.669 55.440 55.300 -0.881 0.000 1.115 84 M CB 0.883 33.226 32.600 -0.428 0.000 1.664 84 M HN 0.008 nan 8.290 nan 0.000 0.459 85 T N 5.256 119.701 114.554 -0.181 0.000 2.933 85 T HA 0.626 4.976 4.350 0.001 0.000 0.305 85 T C -1.715 173.117 174.700 0.221 0.000 1.092 85 T CA -0.632 61.510 62.100 0.069 0.000 1.008 85 T CB 1.148 70.068 68.868 0.087 0.000 1.102 85 T HN 0.671 nan 8.240 nan 0.000 0.469 86 L N 5.968 127.275 121.223 0.140 0.000 2.457 86 L HA 0.475 4.815 4.340 0.001 0.000 0.259 86 L C -2.585 174.333 176.870 0.080 0.000 1.377 86 L CA -1.392 53.525 54.840 0.129 0.000 0.887 86 L CB 1.445 43.576 42.059 0.120 0.000 1.085 86 L HN 0.440 nan 8.230 nan 0.000 0.509 87 P HA 0.256 nan 4.420 nan 0.000 0.262 87 P C 0.963 178.288 177.300 0.041 0.000 1.182 87 P CA 1.044 64.177 63.100 0.055 0.000 0.761 87 P CB 0.726 32.459 31.700 0.055 0.000 0.795 88 G N 1.884 110.705 108.800 0.034 0.000 2.189 88 G HA2 -0.303 3.657 3.960 0.001 0.000 0.267 88 G HA3 -0.303 3.657 3.960 0.001 0.000 0.267 88 G C 0.380 175.294 174.900 0.024 0.000 0.975 88 G CA 0.479 45.595 45.100 0.027 0.000 0.644 88 G HN 0.554 nan 8.290 nan 0.000 0.537 89 L N -1.589 119.651 121.223 0.027 0.000 2.641 89 L HA 0.631 4.971 4.340 0.001 0.000 0.207 89 L C 1.006 177.888 176.870 0.019 0.000 1.049 89 L CA 0.884 55.736 54.840 0.020 0.000 0.866 89 L CB 0.243 42.314 42.059 0.020 0.000 1.264 89 L HN 0.138 nan 8.230 nan 0.000 0.483 90 R N -0.470 120.048 120.500 0.030 0.000 2.808 90 R HA 0.468 4.809 4.340 0.001 0.000 0.272 90 R C -0.795 175.526 176.300 0.036 0.000 0.995 90 R CA -0.630 55.487 56.100 0.029 0.000 0.917 90 R CB 1.119 31.436 30.300 0.029 0.000 1.217 90 R HN -0.066 nan 8.270 nan 0.000 0.471 91 T N 1.713 116.288 114.554 0.034 0.000 2.902 91 T HA 0.017 4.368 4.350 0.001 0.000 0.301 91 T C 0.908 175.625 174.700 0.028 0.000 1.012 91 T CA 0.234 62.354 62.100 0.033 0.000 1.151 91 T CB 0.285 69.174 68.868 0.036 0.000 0.946 91 T HN 0.620 nan 8.240 nan 0.000 0.542 92 S N 2.714 118.427 115.700 0.021 0.000 2.589 92 S HA 0.249 4.720 4.470 0.001 0.000 0.265 92 S C 1.839 176.430 174.600 -0.016 0.000 1.342 92 S CA -0.318 57.881 58.200 -0.001 0.000 1.005 92 S CB 0.742 63.941 63.200 -0.002 0.000 0.909 92 S HN 0.811 nan 8.310 nan 0.000 0.555 93 G N 0.735 109.497 108.800 -0.063 0.000 2.422 93 G HA2 -0.081 3.879 3.960 0.001 0.000 0.218 93 G HA3 -0.081 3.879 3.960 0.001 0.000 0.218 93 G C 1.237 176.106 174.900 -0.052 0.000 1.146 93 G CA 0.735 45.791 45.100 -0.072 0.000 0.769 93 G HN 0.739 nan 8.290 nan 0.000 0.547 94 I N 0.104 120.646 120.570 -0.047 0.000 2.286 94 I HA -0.069 4.101 4.170 0.001 0.000 0.245 94 I C 2.698 178.885 176.117 0.117 0.000 1.104 94 I CA 0.924 62.257 61.300 0.055 0.000 1.397 94 I CB -0.038 38.012 38.000 0.084 0.000 1.072 94 I HN 0.094 nan 8.210 nan 0.000 0.417 95 E N 0.301 120.540 120.200 0.064 0.000 2.106 95 E HA -0.268 4.083 4.350 0.001 0.000 0.192 95 E C 1.978 178.613 176.600 0.058 0.000 0.984 95 E CA 0.938 57.374 56.400 0.060 0.000 0.806 95 E CB -0.091 29.634 29.700 0.041 0.000 0.750 95 E HN 0.296 nan 8.360 nan 0.000 0.458 96 Q N 0.109 119.938 119.800 0.049 0.000 2.123 96 Q HA -0.011 4.329 4.340 0.001 0.000 0.199 96 Q C 1.874 177.912 176.000 0.064 0.000 0.966 96 Q CA 1.140 56.972 55.803 0.048 0.000 0.845 96 Q CB -0.153 28.608 28.738 0.038 0.000 0.907 96 Q HN 0.319 nan 8.270 nan 0.000 0.439 97 L N 0.537 121.812 121.223 0.087 0.000 2.083 97 L HA -0.148 4.192 4.340 0.001 0.000 0.209 97 L C 2.038 178.997 176.870 0.148 0.000 1.083 97 L CA 1.167 56.089 54.840 0.137 0.000 0.752 97 L CB -0.394 41.794 42.059 0.215 0.000 0.899 97 L HN 0.251 nan 8.230 nan 0.000 0.433 98 E N 0.240 120.521 120.200 0.136 0.000 2.347 98 E HA -0.160 4.191 4.350 0.001 0.000 0.196 98 E C 1.804 178.430 176.600 0.043 0.000 1.008 98 E CA 0.737 57.183 56.400 0.077 0.000 0.852 98 E CB -0.006 29.729 29.700 0.058 0.000 0.783 98 E HN 0.521 nan 8.360 nan 0.000 0.505 99 K N 0.526 120.954 120.400 0.047 0.000 2.361 99 K HA 0.043 4.364 4.320 0.001 0.000 0.196 99 K C 0.392 177.011 176.600 0.032 0.000 1.039 99 K CA -0.025 56.282 56.287 0.032 0.000 1.001 99 K CB 0.203 32.722 32.500 0.032 0.000 0.795 99 K HN -0.037 nan 8.250 nan 0.000 0.495 100 N N 2.135 120.861 118.700 0.044 0.000 2.529 100 N HA 0.130 4.870 4.740 0.001 0.000 0.278 100 N C -2.562 172.968 175.510 0.034 0.000 1.146 100 N CA -1.686 51.388 53.050 0.040 0.000 0.980 100 N CB 0.589 39.106 38.487 0.050 0.000 1.124 100 N HN -0.012 nan 8.380 nan 0.000 0.458 101 P HA 0.140 nan 4.420 nan 0.000 0.276 101 P C -0.489 176.826 177.300 0.025 0.000 1.230 101 P CA -0.211 62.900 63.100 0.018 0.000 0.776 101 P CB 0.619 32.325 31.700 0.010 0.000 0.888 102 S N 3.752 119.465 115.700 0.023 0.000 2.568 102 S HA 0.214 4.684 4.470 0.001 0.000 0.282 102 S C -1.641 172.970 174.600 0.018 0.000 1.338 102 S CA -0.543 57.672 58.200 0.026 0.000 1.045 102 S CB -0.672 62.540 63.200 0.020 0.000 0.873 102 S HN 0.485 nan 8.310 nan 0.000 0.516 103 P HA 0.236 nan 4.420 nan 0.000 0.276 103 P C -0.912 176.415 177.300 0.044 0.000 1.235 103 P CA -0.334 62.787 63.100 0.034 0.000 0.772 103 P CB 0.521 32.236 31.700 0.027 0.000 0.871 104 R N 2.768 123.308 120.500 0.066 0.000 2.349 104 R HA 0.497 4.837 4.340 0.001 0.000 0.299 104 R C 0.217 176.563 176.300 0.076 0.000 1.027 104 R CA -0.763 55.382 56.100 0.076 0.000 0.958 104 R CB 0.784 31.152 30.300 0.112 0.000 1.047 104 R HN 0.483 nan 8.270 nan 0.000 0.468 105 I N 2.837 123.438 120.570 0.051 0.000 2.342 105 I HA 0.225 4.395 4.170 0.001 0.000 0.291 105 I C -0.252 175.874 176.117 0.014 0.000 1.010 105 I CA -0.840 60.480 61.300 0.032 0.000 1.308 105 I CB 1.495 39.506 38.000 0.019 0.000 1.400 105 I HN 0.192 nan 8.210 nan 0.000 0.488 106 V N 6.337 126.241 119.914 -0.017 0.000 2.409 106 V HA 0.328 4.448 4.120 0.001 0.000 0.291 106 V C 0.001 176.002 176.094 -0.156 0.000 1.020 106 V CA -0.860 61.391 62.300 -0.080 0.000 0.848 106 V CB 1.541 33.310 31.823 -0.090 0.000 0.990 106 V HN 0.733 nan 8.190 nan 0.000 0.430 107 K N 2.912 123.214 120.400 -0.164 0.000 2.130 107 K HA 0.744 5.064 4.320 0.001 0.000 0.268 107 K C -0.634 175.782 176.600 -0.305 0.000 0.983 107 K CA -0.130 56.023 56.287 -0.222 0.000 0.893 107 K CB 1.841 34.240 32.500 -0.168 0.000 1.066 107 K HN 0.725 nan 8.250 nan 0.000 0.450 108 T N 1.438 115.759 114.554 -0.389 0.000 2.889 108 T HA 0.272 4.623 4.350 0.001 0.000 0.315 108 T C -0.760 173.654 174.700 -0.477 0.000 1.291 108 T CA -0.691 61.186 62.100 -0.372 0.000 1.028 108 T CB 0.975 69.705 68.868 -0.229 0.000 1.235 108 T HN 0.754 nan 8.240 nan 0.000 0.491 109 H N 2.731 121.689 119.070 -0.187 0.000 2.592 109 H HA 0.382 4.938 4.556 0.001 0.000 0.279 109 H C 0.375 175.696 175.328 -0.012 0.000 1.089 109 H CA -0.097 55.690 56.048 -0.435 0.000 1.150 109 H CB 0.221 29.187 29.762 -1.326 0.000 1.575 109 H HN 0.323 nan 8.280 nan 0.000 0.547 110 L N 3.514 124.936 121.223 0.332 0.000 2.456 110 L HA 0.123 4.463 4.340 0.001 0.000 0.272 110 L C -1.788 175.350 176.870 0.448 0.000 1.189 110 L CA -1.669 53.452 54.840 0.468 0.000 0.846 110 L CB 0.311 42.602 42.059 0.386 0.000 1.111 110 L HN -0.068 nan 8.230 nan 0.000 0.475 111 P HA -0.005 nan 4.420 nan 0.000 0.269 111 P C 0.703 177.960 177.300 -0.071 0.000 1.215 111 P CA -0.252 62.749 63.100 -0.165 0.000 0.780 111 P CB 0.377 31.761 31.700 -0.526 0.000 0.898 112 T N -1.510 112.794 114.554 -0.417 0.000 2.737 112 T HA -0.238 4.112 4.350 0.001 0.000 0.269 112 T C 1.052 175.722 174.700 -0.049 0.000 1.040 112 T CA 1.823 63.608 62.100 -0.525 0.000 1.142 112 T CB -1.023 67.337 68.868 -0.846 0.000 0.861 112 T HN 0.516 nan 8.240 nan 0.000 0.456 113 D N 0.482 120.865 120.400 -0.030 0.000 2.349 113 D HA 0.035 4.675 4.640 0.001 0.000 0.224 113 D C 1.451 177.857 176.300 0.177 0.000 1.029 113 D CA 0.104 54.155 54.000 0.084 0.000 0.879 113 D CB -0.128 40.721 40.800 0.081 0.000 0.906 113 D HN 0.358 nan 8.370 nan 0.000 0.528 114 L N -0.138 121.195 121.223 0.184 0.000 2.664 114 L HA 0.262 4.602 4.340 0.001 0.000 0.233 114 L C 0.382 177.473 176.870 0.369 0.000 1.113 114 L CA -0.236 54.796 54.840 0.320 0.000 0.896 114 L CB -0.015 42.206 42.059 0.271 0.000 1.163 114 L HN 0.012 nan 8.230 nan 0.000 0.497 115 L N 1.727 123.115 121.223 0.274 0.000 2.455 115 L HA 0.264 4.604 4.340 0.001 0.000 0.272 115 L C -2.032 174.943 176.870 0.175 0.000 1.174 115 L CA -1.324 53.618 54.840 0.170 0.000 0.869 115 L CB 0.089 42.134 42.059 -0.023 0.000 1.130 115 L HN -0.096 nan 8.230 nan 0.000 0.474 116 P HA -0.017 nan 4.420 nan 0.000 0.263 116 P C -0.190 177.165 177.300 0.090 0.000 1.175 116 P CA 0.109 63.317 63.100 0.181 0.000 0.761 116 P CB 0.514 32.347 31.700 0.222 0.000 0.794 117 K N 1.902 122.367 120.400 0.107 0.000 2.209 117 K HA -0.107 4.214 4.320 0.001 0.000 0.204 117 K C 2.047 178.692 176.600 0.075 0.000 1.048 117 K CA 1.219 57.616 56.287 0.185 0.000 0.940 117 K CB -0.873 31.739 32.500 0.186 0.000 0.729 117 K HN 0.326 nan 8.250 nan 0.000 0.451 118 S N -0.316 115.341 115.700 -0.073 0.000 2.374 118 S HA -0.165 4.305 4.470 0.001 0.000 0.227 118 S C 1.674 176.172 174.600 -0.169 0.000 1.037 118 S CA 1.238 59.332 58.200 -0.177 0.000 1.024 118 S CB -0.326 62.654 63.200 -0.365 0.000 0.861 118 S HN 0.281 nan 8.310 nan 0.000 0.456 119 F N 0.326 120.206 119.950 -0.117 0.000 2.126 119 F HA -0.038 4.489 4.527 0.001 0.000 0.299 119 F C 2.057 177.816 175.800 -0.069 0.000 1.096 119 F CA 1.160 59.054 58.000 -0.176 0.000 1.255 119 F CB -0.944 37.809 39.000 -0.412 0.000 0.997 119 F HN 0.348 nan 8.300 nan 0.000 0.479 120 W N 0.408 121.835 121.300 0.211 0.000 2.381 120 W HA -0.098 4.562 4.660 0.001 0.000 0.301 120 W C 2.332 178.985 176.519 0.223 0.000 1.205 120 W CA 0.729 58.167 57.345 0.154 0.000 1.285 120 W CB -0.667 28.812 29.460 0.032 0.000 1.133 120 W HN -0.021 nan 8.180 nan 0.000 0.521 121 E N 0.324 120.726 120.200 0.337 0.000 2.106 121 E HA -0.167 4.183 4.350 0.001 0.000 0.192 121 E C 1.550 178.247 176.600 0.163 0.000 0.984 121 E CA 0.925 57.448 56.400 0.204 0.000 0.806 121 E CB -0.345 29.426 29.700 0.118 0.000 0.750 121 E HN 0.163 nan 8.360 nan 0.000 0.458 122 N N 1.093 119.882 118.700 0.148 0.000 2.449 122 N HA -0.055 4.685 4.740 0.001 0.000 0.191 122 N C -0.178 175.430 175.510 0.162 0.000 1.161 122 N CA 0.159 53.279 53.050 0.117 0.000 0.863 122 N CB -0.199 38.327 38.487 0.064 0.000 0.980 122 N HN 0.212 nan 8.380 nan 0.000 0.458 123 N N 0.198 119.054 118.700 0.260 0.000 2.710 123 N HA -0.216 4.525 4.740 0.001 0.000 0.249 123 N C -0.894 174.723 175.510 0.178 0.000 1.059 123 N CA 0.033 53.200 53.050 0.195 0.000 0.720 123 N CB -1.251 37.257 38.487 0.036 0.000 0.983 123 N HN 0.172 nan 8.380 nan 0.000 0.544 124 C N 1.173 120.689 119.300 0.361 0.000 2.642 124 C HA 0.079 4.540 4.460 0.001 0.000 0.420 124 C C 1.235 176.438 174.990 0.355 0.000 1.349 124 C CA -0.109 59.102 59.018 0.322 0.000 1.821 124 C CB 0.005 27.982 27.740 0.395 0.000 2.637 124 C HN 0.233 nan 8.230 nan 0.000 0.605 125 K N 3.295 123.818 120.400 0.204 0.000 2.382 125 K HA 0.407 4.728 4.320 0.001 0.000 0.275 125 K C -0.206 176.613 176.600 0.365 0.000 1.009 125 K CA 0.677 57.114 56.287 0.250 0.000 0.970 125 K CB 0.412 32.896 32.500 -0.027 0.000 0.934 125 K HN 0.623 nan 8.250 nan 0.000 0.479 126 M N 3.086 122.992 119.600 0.510 0.000 2.446 126 M HA 0.395 4.875 4.480 0.001 0.000 0.294 126 M C -1.131 175.290 176.300 0.202 0.000 1.158 126 M CA -1.003 54.481 55.300 0.307 0.000 0.899 126 M CB 1.779 34.560 32.600 0.302 0.000 1.687 126 M HN 0.284 nan 8.290 nan 0.000 0.455 127 I N 2.210 122.798 120.570 0.029 0.000 2.362 127 I HA 0.320 4.491 4.170 0.001 0.000 0.289 127 I C -1.208 174.795 176.117 -0.190 0.000 0.994 127 I CA -0.320 60.900 61.300 -0.134 0.000 1.158 127 I CB 1.113 39.038 38.000 -0.125 0.000 1.315 127 I HN 0.480 nan 8.210 nan 0.000 0.451 128 Y N 7.460 127.536 120.300 -0.373 0.000 2.331 128 Y HA 0.671 5.221 4.550 0.001 0.000 0.338 128 Y C -1.144 174.384 175.900 -0.620 0.000 0.976 128 Y CA -0.904 56.865 58.100 -0.551 0.000 1.137 128 Y CB 1.270 39.399 38.460 -0.552 0.000 1.172 128 Y HN 0.517 nan 8.280 nan 0.000 0.478 129 L N 6.298 126.917 121.223 -1.006 0.000 2.307 129 L HA 0.897 5.238 4.340 0.001 0.000 0.284 129 L C -1.043 175.348 176.870 -0.799 0.000 1.023 129 L CA -0.423 53.987 54.840 -0.716 0.000 0.810 129 L CB 1.112 42.947 42.059 -0.373 0.000 1.231 129 L HN 0.710 nan 8.230 nan 0.000 0.423 130 A N 5.638 128.181 122.820 -0.462 0.000 2.380 130 A HA 0.914 5.234 4.320 0.001 0.000 0.315 130 A C -0.827 177.001 177.584 0.407 0.000 1.101 130 A CA -0.747 51.290 52.037 -0.000 0.000 0.771 130 A CB 1.292 20.453 19.000 0.267 0.000 1.287 130 A HN 0.784 nan 8.150 nan 0.000 0.436 131 R N 0.585 121.418 120.500 0.556 0.000 2.771 131 R HA 0.368 4.709 4.340 0.001 0.000 0.274 131 R C -0.715 175.819 176.300 0.390 0.000 0.987 131 R CA -0.618 55.761 56.100 0.464 0.000 0.908 131 R CB 1.218 31.572 30.300 0.090 0.000 1.213 131 R HN 0.996 nan 8.270 nan 0.000 0.468 132 N N 1.817 120.674 118.700 0.263 0.000 2.454 132 N HA 0.011 4.751 4.740 0.001 0.000 0.254 132 N C 0.613 175.824 175.510 -0.498 0.000 1.228 132 N CA 0.611 53.612 53.050 -0.082 0.000 0.900 132 N CB 1.470 39.956 38.487 -0.003 0.000 1.089 132 N HN 0.659 nan 8.380 nan 0.000 0.449 133 A N 2.585 124.813 122.820 -0.986 0.000 2.019 133 A HA -0.174 4.147 4.320 0.001 0.000 0.219 133 A C 1.863 179.049 177.584 -0.664 0.000 1.164 133 A CA 1.146 52.441 52.037 -1.237 0.000 0.644 133 A CB -0.496 17.585 19.000 -1.531 0.000 0.805 133 A HN 0.832 nan 8.150 nan 0.000 0.449 134 K N -0.399 119.470 120.400 -0.885 0.000 2.031 134 K HA -0.091 4.230 4.320 0.001 0.000 0.205 134 K C 1.387 177.672 176.600 -0.525 0.000 1.049 134 K CA 1.291 56.906 56.287 -1.119 0.000 0.939 134 K CB -0.216 30.901 32.500 -2.306 0.000 0.717 134 K HN 0.344 nan 8.250 nan 0.000 0.438 135 D N 0.764 120.921 120.400 -0.405 0.000 2.144 135 D HA -0.110 4.530 4.640 0.001 0.000 0.200 135 D C 2.024 178.218 176.300 -0.177 0.000 0.978 135 D CA 0.828 54.742 54.000 -0.143 0.000 0.833 135 D CB -0.090 40.643 40.800 -0.112 0.000 0.961 135 D HN -0.092 nan 8.370 nan 0.000 0.470 136 V N 1.640 121.411 119.914 -0.237 0.000 2.287 136 V HA -0.282 3.839 4.120 0.001 0.000 0.248 136 V C 2.731 178.780 176.094 -0.076 0.000 1.053 136 V CA 2.195 64.417 62.300 -0.129 0.000 1.027 136 V CB -0.731 31.044 31.823 -0.079 0.000 0.646 136 V HN 0.284 nan 8.190 nan 0.000 0.447 137 S N -0.507 114.982 115.700 -0.352 0.000 2.382 137 S HA -0.150 4.321 4.470 0.001 0.000 0.228 137 S C 1.905 176.618 174.600 0.188 0.000 1.027 137 S CA 1.677 59.587 58.200 -0.484 0.000 0.991 137 S CB -0.481 62.140 63.200 -0.966 0.000 0.823 137 S HN 0.318 nan 8.310 nan 0.000 0.469 138 V N 1.579 121.566 119.914 0.121 0.000 2.379 138 V HA -0.076 4.044 4.120 0.001 0.000 0.245 138 V C 2.991 179.119 176.094 0.058 0.000 1.044 138 V CA 1.787 64.060 62.300 -0.045 0.000 1.036 138 V CB -1.028 30.663 31.823 -0.219 0.000 0.664 138 V HN 0.668 nan 8.190 nan 0.000 0.453 139 S N -1.093 114.611 115.700 0.006 0.000 2.368 139 S HA -0.226 4.244 4.470 0.001 0.000 0.225 139 S C 2.079 176.745 174.600 0.111 0.000 1.030 139 S CA 1.565 59.755 58.200 -0.017 0.000 0.999 139 S CB -0.389 62.724 63.200 -0.145 0.000 0.844 139 S HN 0.605 nan 8.310 nan 0.000 0.459 140 Y N 0.880 121.202 120.300 0.038 0.000 2.200 140 Y HA -0.048 4.502 4.550 0.001 0.000 0.290 140 Y C 2.103 177.970 175.900 -0.054 0.000 1.137 140 Y CA 0.921 59.095 58.100 0.124 0.000 1.163 140 Y CB -1.384 37.282 38.460 0.343 0.000 0.988 140 Y HN 0.496 nan 8.280 nan 0.000 0.518 141 Y N 0.320 120.449 120.300 -0.284 0.000 2.070 141 Y HA -0.323 4.228 4.550 0.001 0.000 0.280 141 Y C 2.542 178.177 175.900 -0.442 0.000 1.148 141 Y CA 2.599 60.238 58.100 -0.769 0.000 1.125 141 Y CB -1.001 37.146 38.460 -0.521 0.000 0.975 141 Y HN 0.223 nan 8.280 nan 0.000 0.492 142 H N -1.654 117.228 119.070 -0.313 0.000 2.352 142 H HA -0.159 4.397 4.556 0.000 0.000 0.299 142 H C 1.930 177.143 175.328 -0.192 0.000 1.097 142 H CA 1.958 57.812 56.048 -0.324 0.000 1.311 142 H CB -0.681 28.963 29.762 -0.196 0.000 1.377 142 H HN 0.411 nan 8.280 nan 0.000 0.504 143 F N 1.842 121.719 119.950 -0.121 0.000 2.120 143 F HA -0.242 4.286 4.527 0.001 0.000 0.300 143 F C 1.549 177.265 175.800 -0.140 0.000 1.095 143 F CA 1.638 59.575 58.000 -0.106 0.000 1.249 143 F CB -0.292 38.705 39.000 -0.005 0.000 0.995 143 F HN 0.118 nan 8.300 nan 0.000 0.480 144 D N 0.083 120.340 120.400 -0.238 0.000 2.219 144 D HA -0.133 4.507 4.640 0.001 0.000 0.205 144 D C 2.473 178.545 176.300 -0.379 0.000 0.970 144 D CA 0.950 54.731 54.000 -0.365 0.000 0.851 144 D CB -0.391 40.204 40.800 -0.342 0.000 0.943 144 D HN 0.325 nan 8.370 nan 0.000 0.488 145 L N -0.053 120.925 121.223 -0.408 0.000 2.046 145 L HA -0.161 4.180 4.340 0.001 0.000 0.208 145 L C 2.255 178.992 176.870 -0.222 0.000 1.077 145 L CA 1.167 55.824 54.840 -0.305 0.000 0.747 145 L CB -0.436 41.426 42.059 -0.328 0.000 0.896 145 L HN 0.165 nan 8.230 nan 0.000 0.432 146 M N -2.385 117.065 119.600 -0.250 0.000 2.501 146 M HA 0.132 4.613 4.480 0.001 0.000 0.261 146 M C 0.716 176.825 176.300 -0.319 0.000 1.129 146 M CA 0.919 56.081 55.300 -0.230 0.000 1.126 146 M CB -0.252 32.238 32.600 -0.183 0.000 1.359 146 M HN -0.070 nan 8.290 nan 0.000 0.471 147 N N 1.939 120.341 118.700 -0.495 0.000 2.462 147 N HA 0.163 4.903 4.740 0.001 0.000 0.242 147 N C -0.587 174.681 175.510 -0.403 0.000 1.010 147 N CA -0.037 52.684 53.050 -0.548 0.000 0.939 147 N CB 0.186 38.049 38.487 -1.040 0.000 1.127 147 N HN 0.265 nan 8.380 nan 0.000 0.509 148 N N 3.309 121.832 118.700 -0.295 0.000 2.521 148 N HA 0.010 4.750 4.740 0.001 0.000 0.188 148 N C 1.186 176.528 175.510 -0.280 0.000 1.146 148 N CA 0.268 53.147 53.050 -0.284 0.000 0.893 148 N CB 0.419 38.786 38.487 -0.201 0.000 0.975 148 N HN 0.609 nan 8.380 nan 0.000 0.451 149 L N -0.125 120.939 121.223 -0.264 0.000 2.395 149 L HA 0.024 4.365 4.340 0.001 0.000 0.218 149 L C 0.817 177.518 176.870 -0.282 0.000 1.130 149 L CA 0.602 55.287 54.840 -0.258 0.000 0.826 149 L CB -0.117 41.781 42.059 -0.269 0.000 0.941 149 L HN 0.026 nan 8.230 nan 0.000 0.451 150 Q N 0.641 120.261 119.800 -0.301 0.000 2.260 150 Q HA 0.322 4.663 4.340 0.001 0.000 0.238 150 Q C -2.175 173.652 176.000 -0.289 0.000 0.948 150 Q CA -2.011 53.637 55.803 -0.258 0.000 0.895 150 Q CB 0.645 29.232 28.738 -0.252 0.000 1.218 150 Q HN -0.070 nan 8.270 nan 0.000 0.470 151 P HA 0.070 nan 4.420 nan 0.000 0.272 151 P C -0.595 176.607 177.300 -0.164 0.000 1.223 151 P CA -0.170 62.823 63.100 -0.178 0.000 0.784 151 P CB 0.208 31.878 31.700 -0.051 0.000 0.923 152 F N 2.778 122.694 119.950 -0.057 0.000 2.612 152 F HA 0.029 4.556 4.527 0.001 0.000 0.389 152 F C -0.548 175.244 175.800 -0.014 0.000 1.055 152 F CA -0.557 57.409 58.000 -0.057 0.000 1.232 152 F CB -0.647 38.330 39.000 -0.037 0.000 1.044 152 F HN 0.388 nan 8.300 nan 0.000 0.560 153 P HA 0.100 nan 4.420 nan 0.000 0.225 153 P C 0.872 178.346 177.300 0.290 0.000 1.156 153 P CA 1.278 64.509 63.100 0.217 0.000 0.787 153 P CB 0.173 31.890 31.700 0.029 0.000 0.802 154 G N 0.216 109.152 108.800 0.226 0.000 2.542 154 G HA2 -0.184 3.776 3.960 0.001 0.000 0.235 154 G HA3 -0.184 3.776 3.960 0.001 0.000 0.235 154 G C -0.066 174.993 174.900 0.264 0.000 1.286 154 G CA 0.003 45.215 45.100 0.185 0.000 0.904 154 G HN 0.539 nan 8.290 nan 0.000 0.577 155 T N -1.395 113.269 114.554 0.184 0.000 2.828 155 T HA 0.348 4.698 4.350 0.001 0.000 0.290 155 T C 1.345 176.114 174.700 0.114 0.000 1.019 155 T CA 0.729 62.932 62.100 0.172 0.000 1.031 155 T CB 1.299 70.214 68.868 0.078 0.000 1.001 155 T HN 1.261 nan 8.240 nan 0.000 0.531 156 W N 1.583 122.697 121.300 -0.309 0.000 2.318 156 W HA -0.234 4.426 4.660 0.000 0.000 0.313 156 W C 1.828 178.178 176.519 -0.282 0.000 1.221 156 W CA 1.894 58.827 57.345 -0.686 0.000 1.266 156 W CB -0.208 28.850 29.460 -0.670 0.000 1.150 156 W HN 1.037 nan 8.180 nan 0.000 0.496 157 E N 0.551 120.549 120.200 -0.337 0.000 2.085 157 E HA -0.286 4.065 4.350 0.001 0.000 0.194 157 E C 1.952 178.361 176.600 -0.318 0.000 0.994 157 E CA 2.240 58.400 56.400 -0.400 0.000 0.801 157 E CB -0.427 29.170 29.700 -0.172 0.000 0.743 157 E HN 0.401 nan 8.360 nan 0.000 0.453 158 E N -0.716 119.387 120.200 -0.160 0.000 2.072 158 E HA -0.198 4.152 4.350 0.001 0.000 0.191 158 E C 1.850 178.382 176.600 -0.114 0.000 0.985 158 E CA 1.114 57.456 56.400 -0.098 0.000 0.801 158 E CB -0.248 29.447 29.700 -0.007 0.000 0.750 158 E HN 0.385 nan 8.360 nan 0.000 0.452 159 Y N 1.269 121.460 120.300 -0.183 0.000 2.145 159 Y HA -0.227 4.323 4.550 0.001 0.000 0.286 159 Y C 2.164 177.920 175.900 -0.240 0.000 1.145 159 Y CA 1.225 59.255 58.100 -0.116 0.000 1.148 159 Y CB -0.234 38.269 38.460 0.071 0.000 0.981 159 Y HN 0.040 nan 8.280 nan 0.000 0.507 160 L N 0.917 121.774 121.223 -0.610 0.000 2.079 160 L HA -0.183 4.157 4.340 0.001 0.000 0.210 160 L C 2.242 178.902 176.870 -0.350 0.000 1.081 160 L CA 2.438 56.868 54.840 -0.684 0.000 0.752 160 L CB -0.925 40.426 42.059 -1.180 0.000 0.896 160 L HN 0.381 nan 8.230 nan 0.000 0.433 161 E N -0.167 119.848 120.200 -0.307 0.000 2.106 161 E HA -0.220 4.130 4.350 0.001 0.000 0.192 161 E C 2.115 178.618 176.600 -0.162 0.000 0.984 161 E CA 1.561 57.849 56.400 -0.186 0.000 0.806 161 E CB -0.143 29.464 29.700 -0.155 0.000 0.750 161 E HN 0.491 nan 8.360 nan 0.000 0.458 162 K N -0.684 119.579 120.400 -0.228 0.000 2.057 162 K HA -0.125 4.195 4.320 0.001 0.000 0.206 162 K C 2.093 178.578 176.600 -0.192 0.000 1.050 162 K CA 1.312 57.472 56.287 -0.212 0.000 0.935 162 K CB -0.358 31.992 32.500 -0.251 0.000 0.715 162 K HN 0.199 nan 8.250 nan 0.000 0.439 163 F N 1.756 121.437 119.950 -0.448 0.000 2.113 163 F HA -0.146 4.382 4.527 0.001 0.000 0.297 163 F C 1.854 177.610 175.800 -0.073 0.000 1.103 163 F CA 1.170 59.019 58.000 -0.253 0.000 1.248 163 F CB -0.119 38.719 39.000 -0.269 0.000 0.999 163 F HN -0.114 nan 8.300 nan 0.000 0.475 164 L N -0.128 121.146 121.223 0.085 0.000 2.131 164 L HA -0.186 4.155 4.340 0.001 0.000 0.210 164 L C 2.120 178.996 176.870 0.010 0.000 1.092 164 L CA 1.803 56.674 54.840 0.051 0.000 0.759 164 L CB -0.744 41.313 42.059 -0.003 0.000 0.903 164 L HN 0.357 nan 8.230 nan 0.000 0.435 165 T N -4.182 110.347 114.554 -0.043 0.000 3.163 165 T HA 0.295 4.645 4.350 0.001 0.000 0.252 165 T C 1.272 175.955 174.700 -0.027 0.000 1.056 165 T CA 0.264 62.343 62.100 -0.036 0.000 0.947 165 T CB 0.518 69.355 68.868 -0.051 0.000 1.016 165 T HN 0.415 nan 8.240 nan 0.000 0.554 166 G N 2.076 110.846 108.800 -0.050 0.000 2.153 166 G HA2 -0.271 3.689 3.960 0.001 0.000 0.252 166 G HA3 -0.271 3.689 3.960 0.001 0.000 0.252 166 G C 0.191 175.108 174.900 0.028 0.000 0.994 166 G CA 0.129 45.229 45.100 0.000 0.000 0.698 166 G HN 0.597 nan 8.290 nan 0.000 0.521 167 K N 0.342 120.732 120.400 -0.017 0.000 3.165 167 K HA 0.458 4.778 4.320 0.001 0.000 0.259 167 K C 0.421 177.020 176.600 -0.001 0.000 1.282 167 K CA 0.341 56.622 56.287 -0.011 0.000 1.259 167 K CB 0.535 33.012 32.500 -0.038 0.000 1.546 167 K HN 0.681 nan 8.250 nan 0.000 0.384 168 V N -3.493 116.458 119.914 0.063 0.000 3.159 168 V HA 0.684 4.804 4.120 0.001 0.000 0.308 168 V C -0.322 175.879 176.094 0.179 0.000 1.190 168 V CA -1.665 60.690 62.300 0.090 0.000 1.037 168 V CB 1.512 33.400 31.823 0.107 0.000 1.060 168 V HN 0.196 nan 8.190 nan 0.000 0.437 169 A N 1.364 124.286 122.820 0.170 0.000 2.566 169 A HA 0.480 4.801 4.320 0.001 0.000 0.245 169 A C 0.205 178.009 177.584 0.367 0.000 1.056 169 A CA 1.070 53.208 52.037 0.169 0.000 0.757 169 A CB -1.356 17.736 19.000 0.154 0.000 0.979 169 A HN 1.880 nan 8.150 nan 0.000 0.508 170 Y N 0.068 120.508 120.300 0.233 0.000 4.936 170 Y HA -0.199 4.351 4.550 0.001 0.000 0.266 170 Y C 1.473 177.632 175.900 0.432 0.000 0.909 170 Y CA 1.393 59.642 58.100 0.249 0.000 1.828 170 Y CB -1.777 36.731 38.460 0.080 0.000 1.283 170 Y HN 2.516 nan 8.280 nan 0.000 0.511 171 G N 0.016 109.128 108.800 0.519 0.000 2.553 171 G HA2 -0.193 3.767 3.960 0.001 0.000 0.242 171 G HA3 -0.193 3.767 3.960 0.001 0.000 0.242 171 G C -0.067 175.121 174.900 0.480 0.000 1.277 171 G CA -0.123 45.268 45.100 0.486 0.000 0.910 171 G HN 1.119 nan 8.290 nan 0.000 0.576 172 S N -0.354 115.570 115.700 0.373 0.000 2.528 172 S HA 0.308 4.779 4.470 0.001 0.000 0.277 172 S C 0.982 175.685 174.600 0.170 0.000 1.297 172 S CA 0.892 59.217 58.200 0.208 0.000 1.052 172 S CB 0.388 63.726 63.200 0.229 0.000 0.917 172 S HN 1.161 nan 8.310 nan 0.000 0.492 173 W N 6.294 127.263 121.300 -0.552 0.000 2.342 173 W HA -0.153 4.508 4.660 0.001 0.000 0.297 173 W C 0.880 177.140 176.519 -0.431 0.000 1.213 173 W CA 1.304 58.069 57.345 -0.967 0.000 1.251 173 W CB -0.381 28.283 29.460 -1.326 0.000 1.136 173 W HN 0.857 nan 8.180 nan 0.000 0.526 174 F N 0.658 120.649 119.950 0.068 0.000 2.046 174 F HA -0.269 4.259 4.527 0.001 0.000 0.297 174 F C 2.605 178.334 175.800 -0.119 0.000 1.123 174 F CA 2.341 60.297 58.000 -0.073 0.000 1.199 174 F CB -1.516 37.492 39.000 0.013 0.000 0.972 174 F HN -0.268 nan 8.300 nan 0.000 0.474 175 T N -1.421 113.258 114.554 0.207 0.000 2.720 175 T HA -0.248 4.102 4.350 0.001 0.000 0.268 175 T C 1.913 176.723 174.700 0.183 0.000 1.037 175 T CA 1.711 63.916 62.100 0.175 0.000 1.144 175 T CB -0.589 68.410 68.868 0.219 0.000 0.864 175 T HN 0.347 nan 8.240 nan 0.000 0.444 176 H N 0.500 119.654 119.070 0.140 0.000 2.290 176 H HA -0.023 4.533 4.556 0.001 0.000 0.298 176 H C 2.387 177.850 175.328 0.225 0.000 1.087 176 H CA 1.533 57.744 56.048 0.272 0.000 1.291 176 H CB -0.439 29.565 29.762 0.403 0.000 1.369 176 H HN 0.154 nan 8.280 nan 0.000 0.492 177 V N 1.134 121.110 119.914 0.103 0.000 2.358 177 V HA -0.195 3.925 4.120 0.001 0.000 0.246 177 V C 2.473 178.689 176.094 0.203 0.000 1.047 177 V CA 1.732 64.108 62.300 0.126 0.000 1.035 177 V CB -0.235 31.293 31.823 -0.492 0.000 0.658 177 V HN 0.364 nan 8.190 nan 0.000 0.452 178 K N -0.028 120.420 120.400 0.080 0.000 2.025 178 K HA -0.140 4.181 4.320 0.001 0.000 0.207 178 K C 1.966 178.649 176.600 0.139 0.000 1.049 178 K CA 1.616 57.970 56.287 0.113 0.000 0.933 178 K CB -0.288 32.246 32.500 0.058 0.000 0.714 178 K HN 0.397 nan 8.250 nan 0.000 0.438 179 N N 0.162 118.901 118.700 0.067 0.000 2.188 179 N HA -0.147 4.594 4.740 0.001 0.000 0.184 179 N C 1.418 176.843 175.510 -0.141 0.000 1.018 179 N CA 1.039 54.057 53.050 -0.052 0.000 0.858 179 N CB -0.299 38.124 38.487 -0.107 0.000 0.989 179 N HN 0.285 nan 8.380 nan 0.000 0.426 180 W N 0.530 121.745 121.300 -0.141 0.000 2.388 180 W HA -0.039 4.622 4.660 0.001 0.000 0.294 180 W C 2.328 178.837 176.519 -0.017 0.000 1.212 180 W CA 0.264 57.444 57.345 -0.276 0.000 1.271 180 W CB -0.394 28.439 29.460 -1.045 0.000 1.126 180 W HN 0.169 nan 8.180 nan 0.000 0.535 181 W N 1.669 123.054 121.300 0.141 0.000 2.363 181 W HA -0.198 4.462 4.660 0.001 0.000 0.296 181 W C 1.508 177.988 176.519 -0.065 0.000 1.212 181 W CA 1.531 58.847 57.345 -0.047 0.000 1.260 181 W CB -0.371 28.946 29.460 -0.239 0.000 1.131 181 W HN -0.087 nan 8.180 nan 0.000 0.530 182 K N 0.345 120.775 120.400 0.051 0.000 2.097 182 K HA -0.209 4.111 4.320 0.001 0.000 0.205 182 K C 1.946 178.453 176.600 -0.155 0.000 1.050 182 K CA 1.432 57.675 56.287 -0.074 0.000 0.938 182 K CB -0.219 32.261 32.500 -0.034 0.000 0.718 182 K HN -0.158 nan 8.250 nan 0.000 0.442 183 K N 1.745 122.052 120.400 -0.156 0.000 2.211 183 K HA -0.139 4.182 4.320 0.001 0.000 0.203 183 K C 1.682 178.236 176.600 -0.078 0.000 1.050 183 K CA 1.282 57.450 56.287 -0.197 0.000 0.945 183 K CB 0.058 32.363 32.500 -0.325 0.000 0.732 183 K HN 0.139 nan 8.250 nan 0.000 0.451 184 K N -0.638 119.727 120.400 -0.058 0.000 2.283 184 K HA -0.081 4.239 4.320 0.001 0.000 0.202 184 K C 1.841 178.391 176.600 -0.082 0.000 1.048 184 K CA 1.528 57.801 56.287 -0.023 0.000 0.948 184 K CB -0.112 32.345 32.500 -0.072 0.000 0.742 184 K HN 0.125 nan 8.250 nan 0.000 0.458 185 E N 1.536 121.646 120.200 -0.151 0.000 2.268 185 E HA -0.104 4.246 4.350 0.001 0.000 0.195 185 E C 1.544 178.106 176.600 -0.064 0.000 0.995 185 E CA 1.477 57.803 56.400 -0.123 0.000 0.836 185 E CB -0.475 29.139 29.700 -0.144 0.000 0.763 185 E HN 0.653 nan 8.360 nan 0.000 0.491 186 E N -1.893 118.279 120.200 -0.046 0.000 2.447 186 E HA 0.299 4.650 4.350 0.001 0.000 0.204 186 E C -0.042 176.600 176.600 0.071 0.000 0.977 186 E CA 0.367 56.748 56.400 -0.031 0.000 0.950 186 E CB 0.336 29.970 29.700 -0.111 0.000 0.975 186 E HN 0.839 nan 8.360 nan 0.000 0.496 187 H N -0.823 118.258 119.070 0.018 0.000 3.016 187 H HA 0.346 4.903 4.556 0.001 0.000 0.362 187 H C -2.796 172.643 175.328 0.186 0.000 1.233 187 H CA -2.023 54.105 56.048 0.134 0.000 1.124 187 H CB 2.442 32.346 29.762 0.236 0.000 1.850 187 H HN -0.134 nan 8.280 nan 0.000 0.549 188 P HA 0.163 nan 4.420 nan 0.000 0.256 188 P C -0.855 176.757 177.300 0.519 0.000 1.688 188 P CA 0.482 63.731 63.100 0.249 0.000 1.162 188 P CB -0.460 31.302 31.700 0.102 0.000 1.870 189 I N 3.616 124.418 120.570 0.385 0.000 2.389 189 I HA 0.231 4.402 4.170 0.001 0.000 0.288 189 I C 0.228 176.314 176.117 -0.050 0.000 0.999 189 I CA -1.270 60.194 61.300 0.273 0.000 1.129 189 I CB 2.083 40.312 38.000 0.383 0.000 1.288 189 I HN 0.050 nan 8.210 nan 0.000 0.444 190 L N 7.319 128.236 121.223 -0.510 0.000 2.281 190 L HA 0.367 4.708 4.340 0.001 0.000 0.285 190 L C -1.059 175.711 176.870 -0.168 0.000 1.074 190 L CA 0.295 54.787 54.840 -0.579 0.000 0.817 190 L CB 0.328 41.682 42.059 -1.175 0.000 1.168 190 L HN 0.390 nan 8.230 nan 0.000 0.434 191 F N 6.186 126.062 119.950 -0.124 0.000 2.385 191 F HA 0.579 5.107 4.527 0.001 0.000 0.360 191 F C -0.824 174.944 175.800 -0.053 0.000 1.122 191 F CA -0.444 57.557 58.000 0.003 0.000 1.090 191 F CB 0.668 39.731 39.000 0.105 0.000 1.150 191 F HN 0.340 nan 8.300 nan 0.000 0.472 192 L N 5.643 126.710 121.223 -0.260 0.000 2.323 192 L HA 0.471 4.811 4.340 0.001 0.000 0.265 192 L C -1.401 175.309 176.870 -0.268 0.000 1.012 192 L CA -1.195 53.560 54.840 -0.142 0.000 0.820 192 L CB 2.184 44.143 42.059 -0.166 0.000 1.334 192 L HN 0.452 nan 8.230 nan 0.000 0.427 193 Y N -0.314 120.024 120.300 0.065 0.000 2.352 193 Y HA 0.149 4.699 4.550 0.001 0.000 0.339 193 Y C 0.557 176.536 175.900 0.133 0.000 0.992 193 Y CA -0.315 57.864 58.100 0.132 0.000 1.100 193 Y CB 1.342 39.880 38.460 0.131 0.000 1.192 193 Y HN 0.426 nan 8.280 nan 0.000 0.458 194 Y N 1.767 122.211 120.300 0.240 0.000 2.151 194 Y HA -0.307 4.244 4.550 0.001 0.000 0.284 194 Y C 1.647 177.707 175.900 0.266 0.000 1.166 194 Y CA 2.245 60.481 58.100 0.227 0.000 1.163 194 Y CB 0.283 38.906 38.460 0.270 0.000 0.974 194 Y HN 0.696 nan 8.280 nan 0.000 0.511 195 E N 0.319 120.820 120.200 0.501 0.000 2.110 195 E HA -0.185 4.165 4.350 0.001 0.000 0.193 195 E C 1.722 178.429 176.600 0.178 0.000 0.988 195 E CA 1.537 58.141 56.400 0.340 0.000 0.804 195 E CB -0.294 29.585 29.700 0.298 0.000 0.745 195 E HN 0.560 nan 8.360 nan 0.000 0.458 196 D N -0.213 120.284 120.400 0.162 0.000 2.117 196 D HA -0.140 4.500 4.640 0.001 0.000 0.198 196 D C 1.825 178.148 176.300 0.038 0.000 0.982 196 D CA 0.881 54.936 54.000 0.092 0.000 0.828 196 D CB -0.219 40.651 40.800 0.116 0.000 0.967 196 D HN 0.139 nan 8.370 nan 0.000 0.464 197 M N 0.711 120.291 119.600 -0.032 0.000 2.175 197 M HA -0.111 4.369 4.480 0.001 0.000 0.264 197 M C 1.761 178.091 176.300 0.049 0.000 1.063 197 M CA 1.458 56.657 55.300 -0.169 0.000 1.119 197 M CB -0.019 32.212 32.600 -0.616 0.000 1.377 197 M HN -0.265 nan 8.290 nan 0.000 0.415 198 K N 0.275 120.761 120.400 0.143 0.000 2.057 198 K HA -0.164 4.156 4.320 0.001 0.000 0.207 198 K C 2.009 178.681 176.600 0.120 0.000 1.049 198 K CA 1.977 58.380 56.287 0.193 0.000 0.931 198 K CB -0.345 32.215 32.500 0.100 0.000 0.714 198 K HN 0.638 nan 8.250 nan 0.000 0.440 199 E N -0.737 119.518 120.200 0.090 0.000 2.051 199 E HA -0.110 4.241 4.350 0.001 0.000 0.189 199 E C -0.037 176.598 176.600 0.058 0.000 0.979 199 E CA 0.704 57.144 56.400 0.066 0.000 0.803 199 E CB 0.178 29.912 29.700 0.058 0.000 0.761 199 E HN 0.065 nan 8.360 nan 0.000 0.451 200 N N 0.051 118.782 118.700 0.053 0.000 2.750 200 N HA 0.143 4.884 4.740 0.001 0.000 0.253 200 N C -2.277 173.252 175.510 0.033 0.000 1.408 200 N CA -1.585 51.491 53.050 0.043 0.000 0.780 200 N CB 1.485 39.993 38.487 0.035 0.000 1.191 200 N HN 0.032 nan 8.380 nan 0.000 0.511 201 P HA -0.184 nan 4.420 nan 0.000 0.216 201 P C 1.314 178.623 177.300 0.015 0.000 1.150 201 P CA 1.059 64.177 63.100 0.030 0.000 0.837 201 P CB 0.756 32.520 31.700 0.106 0.000 0.786 202 K N 0.146 120.567 120.400 0.035 0.000 2.044 202 K HA -0.190 4.130 4.320 0.001 0.000 0.210 202 K C 2.114 178.726 176.600 0.020 0.000 1.049 202 K CA 1.522 57.828 56.287 0.031 0.000 0.927 202 K CB -0.174 32.348 32.500 0.037 0.000 0.713 202 K HN -0.082 nan 8.250 nan 0.000 0.443 203 E N 0.516 120.727 120.200 0.019 0.000 2.107 203 E HA -0.133 4.217 4.350 0.001 0.000 0.191 203 E C 2.031 178.637 176.600 0.010 0.000 0.982 203 E CA 0.847 57.259 56.400 0.020 0.000 0.809 203 E CB -0.029 29.686 29.700 0.026 0.000 0.756 203 E HN 0.355 nan 8.360 nan 0.000 0.459 204 E N 0.759 120.954 120.200 -0.009 0.000 2.072 204 E HA -0.084 4.267 4.350 0.001 0.000 0.191 204 E C 2.372 178.943 176.600 -0.049 0.000 0.985 204 E CA 0.451 56.829 56.400 -0.036 0.000 0.801 204 E CB -0.276 29.375 29.700 -0.083 0.000 0.750 204 E HN 0.319 nan 8.360 nan 0.000 0.452 205 I N 1.068 121.608 120.570 -0.050 0.000 2.208 205 I HA -0.298 3.873 4.170 0.001 0.000 0.245 205 I C 2.308 178.425 176.117 -0.000 0.000 1.097 205 I CA 1.232 62.510 61.300 -0.036 0.000 1.363 205 I CB -0.245 37.741 38.000 -0.023 0.000 1.051 205 I HN 0.041 nan 8.210 nan 0.000 0.413 206 K N 0.893 121.300 120.400 0.012 0.000 2.113 206 K HA -0.224 4.096 4.320 0.001 0.000 0.208 206 K C 2.083 178.706 176.600 0.039 0.000 1.047 206 K CA 1.481 57.784 56.287 0.027 0.000 0.928 206 K CB -0.116 32.401 32.500 0.028 0.000 0.716 206 K HN 0.291 nan 8.250 nan 0.000 0.446 207 K N 0.502 120.921 120.400 0.032 0.000 2.026 207 K HA -0.116 4.205 4.320 0.001 0.000 0.208 207 K C 2.099 178.745 176.600 0.078 0.000 1.048 207 K CA 1.408 57.723 56.287 0.047 0.000 0.929 207 K CB -0.163 32.350 32.500 0.022 0.000 0.713 207 K HN 0.119 nan 8.250 nan 0.000 0.439 208 I N 1.116 121.716 120.570 0.050 0.000 2.202 208 I HA -0.277 3.894 4.170 0.001 0.000 0.242 208 I C 2.258 178.457 176.117 0.136 0.000 1.091 208 I CA 1.146 62.504 61.300 0.097 0.000 1.368 208 I CB -0.314 37.703 38.000 0.028 0.000 1.058 208 I HN 0.112 nan 8.210 nan 0.000 0.410 209 I N 0.564 121.182 120.570 0.079 0.000 2.113 209 I HA -0.359 3.812 4.170 0.001 0.000 0.242 209 I C 2.800 178.963 176.117 0.077 0.000 1.064 209 I CA 1.653 62.991 61.300 0.065 0.000 1.320 209 I CB -0.559 37.466 38.000 0.042 0.000 1.028 209 I HN 0.223 nan 8.210 nan 0.000 0.406 210 R N 0.031 120.586 120.500 0.092 0.000 2.073 210 R HA -0.208 4.132 4.340 0.001 0.000 0.234 210 R C 2.383 178.757 176.300 0.125 0.000 1.134 210 R CA 1.808 57.964 56.100 0.093 0.000 0.952 210 R CB -0.641 29.716 30.300 0.095 0.000 0.850 210 R HN 0.278 nan 8.270 nan 0.000 0.433 211 F N 1.436 121.395 119.950 0.016 0.000 2.216 211 F HA -0.073 4.454 4.527 0.001 0.000 0.300 211 F C 1.627 177.438 175.800 0.019 0.000 1.085 211 F CA 1.238 59.250 58.000 0.020 0.000 1.326 211 F CB 0.017 39.032 39.000 0.025 0.000 1.027 211 F HN -0.093 nan 8.300 nan 0.000 0.497 212 L N 0.263 121.494 121.223 0.012 0.000 2.612 212 L HA 0.059 4.399 4.340 0.001 0.000 0.230 212 L C 0.313 177.135 176.870 -0.080 0.000 1.140 212 L CA 0.349 55.137 54.840 -0.087 0.000 0.896 212 L CB -0.833 41.238 42.059 0.021 0.000 1.065 212 L HN 0.136 nan 8.230 nan 0.000 0.447 213 E N 0.114 120.278 120.200 -0.059 0.000 2.360 213 E HA -0.185 4.165 4.350 0.001 0.000 0.238 213 E C -0.252 176.336 176.600 -0.020 0.000 1.186 213 E CA 0.412 56.788 56.400 -0.040 0.000 0.719 213 E CB -0.823 28.838 29.700 -0.066 0.000 1.236 213 E HN 0.302 nan 8.360 nan 0.000 0.386 214 K N 0.703 121.102 120.400 -0.002 0.000 2.185 214 K HA 0.469 4.789 4.320 0.001 0.000 0.240 214 K C 0.073 176.679 176.600 0.009 0.000 0.983 214 K CA -0.721 55.568 56.287 0.003 0.000 0.873 214 K CB 0.933 33.439 32.500 0.010 0.000 1.118 214 K HN 0.032 nan 8.250 nan 0.000 0.441 215 N N 1.765 120.469 118.700 0.007 0.000 2.480 215 N HA 0.405 5.146 4.740 0.001 0.000 0.289 215 N C -1.032 174.483 175.510 0.009 0.000 1.073 215 N CA -0.433 52.623 53.050 0.009 0.000 0.885 215 N CB 1.767 40.258 38.487 0.006 0.000 1.421 215 N HN 0.288 nan 8.380 nan 0.000 0.503 216 L N 1.828 123.058 121.223 0.012 0.000 2.401 216 L HA 0.430 4.770 4.340 0.001 0.000 0.266 216 L C 0.115 176.992 176.870 0.013 0.000 0.991 216 L CA -1.143 53.704 54.840 0.011 0.000 0.818 216 L CB 1.893 43.961 42.059 0.014 0.000 1.321 216 L HN 0.519 nan 8.230 nan 0.000 0.413 217 N N -0.259 118.447 118.700 0.010 0.000 2.347 217 N HA 0.072 4.812 4.740 0.001 0.000 0.253 217 N C 0.164 175.683 175.510 0.014 0.000 1.274 217 N CA -0.399 52.657 53.050 0.010 0.000 0.941 217 N CB 0.491 38.982 38.487 0.007 0.000 1.200 217 N HN 0.454 nan 8.380 nan 0.000 0.514 218 D N -1.011 119.397 120.400 0.014 0.000 2.144 218 D HA -0.189 4.451 4.640 0.001 0.000 0.199 218 D C 1.409 177.720 176.300 0.019 0.000 0.984 218 D CA 1.276 55.286 54.000 0.017 0.000 0.834 218 D CB -0.193 40.617 40.800 0.016 0.000 0.955 218 D HN 0.868 nan 8.370 nan 0.000 0.465 219 E N 0.627 120.835 120.200 0.014 0.000 2.072 219 E HA -0.122 4.228 4.350 0.001 0.000 0.190 219 E C 2.107 178.717 176.600 0.015 0.000 0.982 219 E CA 0.516 56.923 56.400 0.012 0.000 0.803 219 E CB -0.183 29.519 29.700 0.004 0.000 0.755 219 E HN 0.218 nan 8.360 nan 0.000 0.453 220 I N 1.035 121.613 120.570 0.013 0.000 2.226 220 I HA -0.249 3.922 4.170 0.001 0.000 0.245 220 I C 2.619 178.754 176.117 0.029 0.000 1.100 220 I CA 0.654 61.963 61.300 0.015 0.000 1.374 220 I CB -0.265 37.740 38.000 0.009 0.000 1.057 220 I HN 0.235 nan 8.210 nan 0.000 0.413 221 L N 0.814 122.056 121.223 0.031 0.000 2.012 221 L HA -0.261 4.080 4.340 0.001 0.000 0.210 221 L C 1.994 178.898 176.870 0.056 0.000 1.073 221 L CA 2.052 56.916 54.840 0.040 0.000 0.748 221 L CB -0.790 41.289 42.059 0.034 0.000 0.891 221 L HN 0.184 nan 8.230 nan 0.000 0.431 222 D N -0.584 119.847 120.400 0.052 0.000 2.123 222 D HA -0.234 4.407 4.640 0.001 0.000 0.196 222 D C 2.286 178.645 176.300 0.100 0.000 0.992 222 D CA 1.341 55.381 54.000 0.068 0.000 0.833 222 D CB -0.163 40.664 40.800 0.045 0.000 0.954 222 D HN 0.375 nan 8.370 nan 0.000 0.455 223 R N 0.420 120.967 120.500 0.080 0.000 2.073 223 R HA -0.098 4.242 4.340 0.001 0.000 0.234 223 R C 2.505 178.900 176.300 0.158 0.000 1.134 223 R CA 0.894 57.057 56.100 0.104 0.000 0.952 223 R CB -0.293 30.035 30.300 0.047 0.000 0.850 223 R HN 0.161 nan 8.270 nan 0.000 0.433 224 I N 0.653 121.295 120.570 0.120 0.000 2.127 224 I HA -0.341 3.830 4.170 0.001 0.000 0.241 224 I C 2.259 178.479 176.117 0.171 0.000 1.075 224 I CA 1.521 62.905 61.300 0.141 0.000 1.334 224 I CB -0.328 37.727 38.000 0.091 0.000 1.040 224 I HN 0.220 nan 8.210 nan 0.000 0.405 225 I N -0.242 120.416 120.570 0.146 0.000 2.208 225 I HA -0.368 3.802 4.170 0.001 0.000 0.245 225 I C 2.721 178.937 176.117 0.165 0.000 1.097 225 I CA 1.563 62.953 61.300 0.150 0.000 1.363 225 I CB -0.713 37.363 38.000 0.127 0.000 1.051 225 I HN 0.355 nan 8.210 nan 0.000 0.413 226 H N -0.013 119.124 119.070 0.111 0.000 2.307 226 H HA -0.228 4.328 4.556 0.001 0.000 0.303 226 H C 2.306 177.706 175.328 0.120 0.000 1.073 226 H CA 2.187 58.295 56.048 0.101 0.000 1.338 226 H CB -0.093 29.718 29.762 0.082 0.000 1.389 226 H HN 0.393 nan 8.280 nan 0.000 0.503 227 H N 0.339 119.464 119.070 0.093 0.000 2.457 227 H HA -0.089 4.468 4.556 0.001 0.000 0.297 227 H C 1.653 176.993 175.328 0.020 0.000 1.092 227 H CA 2.198 58.274 56.048 0.047 0.000 1.309 227 H CB -0.079 29.730 29.762 0.080 0.000 1.382 227 H HN 0.406 nan 8.280 nan 0.000 0.535 228 T N -1.914 112.664 114.554 0.040 0.000 3.145 228 T HA 0.157 4.507 4.350 0.001 0.000 0.255 228 T C 0.659 175.438 174.700 0.131 0.000 1.039 228 T CA 0.010 62.175 62.100 0.108 0.000 0.928 228 T CB -0.411 68.633 68.868 0.294 0.000 1.029 228 T HN 0.355 nan 8.240 nan 0.000 0.554 229 S N 0.472 116.158 115.700 -0.023 0.000 2.585 229 S HA 0.347 4.817 4.470 0.001 0.000 0.273 229 S C 0.790 175.294 174.600 -0.159 0.000 1.339 229 S CA -0.858 57.302 58.200 -0.067 0.000 1.028 229 S CB 0.435 63.572 63.200 -0.105 0.000 0.906 229 S HN 0.257 nan 8.310 nan 0.000 0.528 230 F N 2.080 121.834 119.950 -0.327 0.000 2.134 230 F HA -0.069 4.458 4.527 0.001 0.000 0.299 230 F C 2.197 177.886 175.800 -0.186 0.000 1.097 230 F CA 1.946 59.762 58.000 -0.308 0.000 1.264 230 F CB -0.337 38.470 39.000 -0.322 0.000 1.001 230 F HN 0.648 nan 8.300 nan 0.000 0.479 231 E N 0.419 120.588 120.200 -0.053 0.000 2.070 231 E HA -0.201 4.149 4.350 0.001 0.000 0.197 231 E C 2.522 178.996 176.600 -0.210 0.000 1.004 231 E CA 1.698 58.034 56.400 -0.106 0.000 0.805 231 E CB -1.206 28.474 29.700 -0.033 0.000 0.744 231 E HN 0.389 nan 8.360 nan 0.000 0.451 232 V N 1.072 120.847 119.914 -0.231 0.000 2.283 232 V HA -0.183 3.937 4.120 0.001 0.000 0.243 232 V C 2.485 178.425 176.094 -0.256 0.000 1.039 232 V CA 1.636 63.800 62.300 -0.227 0.000 1.016 232 V CB -0.460 31.205 31.823 -0.264 0.000 0.650 232 V HN 0.209 nan 8.190 nan 0.000 0.449 233 M N 0.401 119.817 119.600 -0.307 0.000 2.213 233 M HA -0.207 4.273 4.480 0.001 0.000 0.263 233 M C 2.286 178.412 176.300 -0.291 0.000 1.062 233 M CA 1.948 57.078 55.300 -0.283 0.000 1.105 233 M CB -0.518 31.941 32.600 -0.236 0.000 1.385 233 M HN 0.446 nan 8.290 nan 0.000 0.417 234 K N -0.495 119.616 120.400 -0.482 0.000 2.209 234 K HA -0.171 4.149 4.320 0.001 0.000 0.204 234 K C 0.384 176.847 176.600 -0.228 0.000 1.048 234 K CA 1.663 57.667 56.287 -0.472 0.000 0.940 234 K CB -0.174 31.827 32.500 -0.832 0.000 0.729 234 K HN 0.229 nan 8.250 nan 0.000 0.451 235 D N 0.695 120.978 120.400 -0.195 0.000 2.363 235 D HA 0.010 4.651 4.640 0.001 0.000 0.214 235 D C -0.473 175.776 176.300 -0.085 0.000 1.093 235 D CA 0.079 54.012 54.000 -0.112 0.000 0.837 235 D CB 0.005 40.750 40.800 -0.091 0.000 0.948 235 D HN 0.169 nan 8.370 nan 0.000 0.507 236 N N 1.575 120.213 118.700 -0.102 0.000 2.437 236 N HA 0.103 4.843 4.740 0.001 0.000 0.243 236 N C -1.993 173.488 175.510 -0.049 0.000 1.041 236 N CA -1.807 51.197 53.050 -0.077 0.000 0.940 236 N CB 1.748 40.168 38.487 -0.112 0.000 1.133 236 N HN -0.177 nan 8.380 nan 0.000 0.506 237 P HA 0.004 nan 4.420 nan 0.000 0.230 237 P C 1.056 178.401 177.300 0.075 0.000 1.158 237 P CA 0.769 63.889 63.100 0.034 0.000 0.769 237 P CB 0.351 32.085 31.700 0.056 0.000 0.807 238 L N -1.191 120.003 121.223 -0.048 0.000 2.492 238 L HA 0.017 4.357 4.340 0.001 0.000 0.223 238 L C 1.764 178.561 176.870 -0.122 0.000 1.132 238 L CA 0.697 55.452 54.840 -0.143 0.000 0.850 238 L CB -0.235 41.650 42.059 -0.290 0.000 0.966 238 L HN -0.028 nan 8.230 nan 0.000 0.454 239 V N -4.810 115.046 119.914 -0.097 0.000 3.485 239 V HA 0.172 4.292 4.120 0.001 0.000 0.280 239 V C 1.355 177.400 176.094 -0.081 0.000 1.495 239 V CA 0.290 62.520 62.300 -0.117 0.000 1.018 239 V CB -0.121 31.672 31.823 -0.050 0.000 0.818 239 V HN 0.419 nan 8.190 nan 0.000 0.436 240 N N -0.387 118.307 118.700 -0.010 0.000 2.383 240 N HA 0.006 4.746 4.740 0.001 0.000 0.192 240 N C 0.609 176.267 175.510 0.245 0.000 1.141 240 N CA 0.182 53.304 53.050 0.121 0.000 0.851 240 N CB -0.546 37.984 38.487 0.072 0.000 0.976 240 N HN 0.592 nan 8.380 nan 0.000 0.465 241 Y N -1.295 119.049 120.300 0.074 0.000 4.907 241 Y HA -0.322 4.228 4.550 0.000 0.000 0.246 241 Y C 1.592 177.609 175.900 0.196 0.000 0.968 241 Y CA 1.174 59.330 58.100 0.094 0.000 1.961 241 Y CB -2.521 35.770 38.460 -0.283 0.000 1.487 241 Y HN 0.427 nan 8.280 nan 0.000 0.575 242 T N -2.493 112.119 114.554 0.096 0.000 3.051 242 T HA -0.181 4.169 4.350 0.001 0.000 0.269 242 T C 1.437 176.117 174.700 -0.033 0.000 1.127 242 T CA 1.526 63.523 62.100 -0.173 0.000 1.107 242 T CB -0.402 68.322 68.868 -0.240 0.000 0.898 242 T HN 0.718 nan 8.240 nan 0.000 0.517 243 H N 0.438 119.411 119.070 -0.161 0.000 2.548 243 H HA 0.326 4.883 4.556 0.001 0.000 0.268 243 H C 0.750 175.932 175.328 -0.245 0.000 0.975 243 H CA -0.359 55.487 56.048 -0.337 0.000 1.195 243 H CB -0.633 28.562 29.762 -0.946 0.000 1.397 243 H HN 0.349 nan 8.280 nan 0.000 0.572 244 L N 2.097 123.007 121.223 -0.522 0.000 2.453 244 L HA 0.247 4.587 4.340 0.001 0.000 0.261 244 L C -1.837 174.957 176.870 -0.126 0.000 1.179 244 L CA -1.943 52.680 54.840 -0.361 0.000 0.813 244 L CB 0.420 42.368 42.059 -0.185 0.000 1.110 244 L HN 0.032 nan 8.230 nan 0.000 0.466 245 P HA -0.009 nan 4.420 nan 0.000 0.264 245 P C 0.543 177.840 177.300 -0.005 0.000 1.183 245 P CA 0.151 63.229 63.100 -0.038 0.000 0.763 245 P CB 0.511 32.192 31.700 -0.032 0.000 0.807 246 T N 0.596 115.157 114.554 0.011 0.000 2.778 246 T HA -0.195 4.155 4.350 0.001 0.000 0.269 246 T C 1.783 176.484 174.700 0.001 0.000 1.050 246 T CA 2.133 64.251 62.100 0.029 0.000 1.137 246 T CB -0.579 68.305 68.868 0.027 0.000 0.860 246 T HN 0.498 nan 8.240 nan 0.000 0.468 247 T N 0.609 115.156 114.554 -0.012 0.000 2.962 247 T HA -0.023 4.327 4.350 0.001 0.000 0.270 247 T C 1.816 176.486 174.700 -0.050 0.000 1.088 247 T CA 0.703 62.787 62.100 -0.027 0.000 1.127 247 T CB -0.254 68.601 68.868 -0.021 0.000 0.883 247 T HN 0.183 nan 8.240 nan 0.000 0.493 248 V N 0.504 120.392 119.914 -0.042 0.000 2.341 248 V HA 0.344 4.464 4.120 0.001 0.000 0.240 248 V C 1.127 177.169 176.094 -0.088 0.000 1.035 248 V CA 0.897 63.164 62.300 -0.055 0.000 1.033 248 V CB -0.079 31.735 31.823 -0.016 0.000 0.678 248 V HN 0.396 nan 8.190 nan 0.000 0.464 249 M N 1.112 120.680 119.600 -0.053 0.000 2.134 249 M HA 0.376 4.856 4.480 0.001 0.000 0.310 249 M C -1.394 174.879 176.300 -0.046 0.000 0.966 249 M CA -0.321 54.916 55.300 -0.105 0.000 0.922 249 M CB 1.877 34.416 32.600 -0.101 0.000 1.537 249 M HN 0.051 nan 8.290 nan 0.000 0.424 250 D N 2.357 122.706 120.400 -0.085 0.000 2.473 250 D HA 0.193 4.833 4.640 0.001 0.000 0.226 250 D C 0.856 177.167 176.300 0.018 0.000 1.089 250 D CA -0.083 53.924 54.000 0.011 0.000 0.883 250 D CB 0.483 41.278 40.800 -0.009 0.000 1.029 250 D HN 0.592 nan 8.370 nan 0.000 0.517 251 H N 1.343 120.441 119.070 0.047 0.000 2.545 251 H HA -0.085 4.472 4.556 0.001 0.000 0.282 251 H C 1.835 177.194 175.328 0.052 0.000 1.020 251 H CA 0.975 57.067 56.048 0.072 0.000 1.243 251 H CB 0.382 30.203 29.762 0.097 0.000 1.377 251 H HN 0.392 nan 8.280 nan 0.000 0.581 252 S N 0.780 116.565 115.700 0.142 0.000 2.474 252 S HA -0.070 4.400 4.470 0.001 0.000 0.235 252 S C 1.779 176.414 174.600 0.059 0.000 0.997 252 S CA 0.537 58.789 58.200 0.087 0.000 0.949 252 S CB 0.129 63.368 63.200 0.064 0.000 0.766 252 S HN 0.233 nan 8.310 nan 0.000 0.517 253 K N 0.732 121.156 120.400 0.040 0.000 2.211 253 K HA 0.289 4.609 4.320 0.001 0.000 0.201 253 K C 0.617 177.229 176.600 0.020 0.000 1.052 253 K CA 0.453 56.749 56.287 0.014 0.000 0.973 253 K CB 0.112 32.598 32.500 -0.024 0.000 0.766 253 K HN 0.403 nan 8.250 nan 0.000 0.466 254 S N 0.454 116.169 115.700 0.026 0.000 2.579 254 S HA 0.317 4.787 4.470 0.001 0.000 0.290 254 S C -3.054 171.589 174.600 0.071 0.000 1.123 254 S CA -1.087 57.141 58.200 0.047 0.000 0.894 254 S CB 1.645 64.871 63.200 0.045 0.000 1.095 254 S HN -0.230 nan 8.310 nan 0.000 0.450 255 P HA 0.312 nan 4.420 nan 0.000 0.278 255 P C 0.494 177.936 177.300 0.237 0.000 1.238 255 P CA -0.532 62.721 63.100 0.254 0.000 0.794 255 P CB 0.231 32.068 31.700 0.228 0.000 0.955 256 F N 2.147 122.224 119.950 0.212 0.000 2.069 256 F HA -0.103 4.424 4.527 0.000 0.000 0.298 256 F C 1.125 177.036 175.800 0.186 0.000 1.113 256 F CA 1.528 59.637 58.000 0.181 0.000 1.214 256 F CB 0.009 39.165 39.000 0.259 0.000 0.978 256 F HN 0.139 nan 8.300 nan 0.000 0.474 257 M N 1.943 121.814 119.600 0.451 0.000 2.775 257 M HA 0.090 4.570 4.480 0.001 0.000 0.313 257 M C 1.163 177.671 176.300 0.347 0.000 1.429 257 M CA 0.483 55.987 55.300 0.340 0.000 1.494 257 M CB 0.117 32.788 32.600 0.117 0.000 1.274 257 M HN 0.322 nan 8.290 nan 0.000 0.491 258 R N 1.874 122.515 120.500 0.236 0.000 2.046 258 R HA 0.015 4.355 4.340 0.001 0.000 0.223 258 R C 1.329 177.680 176.300 0.086 0.000 1.179 258 R CA 1.054 57.211 56.100 0.095 0.000 0.952 258 R CB 0.581 30.828 30.300 -0.089 0.000 0.843 258 R HN 0.356 nan 8.270 nan 0.000 0.439 259 K N -2.315 117.993 120.400 -0.153 0.000 2.567 259 K HA 0.187 4.508 4.320 0.001 0.000 0.199 259 K C 0.525 176.500 176.600 -1.042 0.000 1.412 259 K CA 0.821 56.862 56.287 -0.411 0.000 1.020 259 K CB 0.895 33.235 32.500 -0.267 0.000 1.487 259 K HN 0.450 nan 8.250 nan 0.000 0.531 260 G N 2.892 111.208 108.800 -0.806 0.000 2.273 260 G HA2 -0.228 3.733 3.960 0.001 0.000 0.280 260 G HA3 -0.228 3.733 3.960 0.001 0.000 0.280 260 G C -0.148 174.484 174.900 -0.447 0.000 1.047 260 G CA 1.043 45.677 45.100 -0.775 0.000 0.869 260 G HN 0.229 nan 8.290 nan 0.000 0.502 261 T N -0.024 114.378 114.554 -0.255 0.000 2.856 261 T HA 0.742 5.092 4.350 0.001 0.000 0.283 261 T C 0.433 175.153 174.700 0.033 0.000 1.008 261 T CA 0.256 62.286 62.100 -0.117 0.000 0.997 261 T CB 1.950 70.718 68.868 -0.167 0.000 0.992 261 T HN 1.329 nan 8.240 nan 0.000 0.454 262 A N 1.129 124.023 122.820 0.123 0.000 2.362 262 A HA 0.623 4.943 4.320 0.001 0.000 0.276 262 A C 1.399 179.012 177.584 0.049 0.000 1.153 262 A CA 0.324 52.450 52.037 0.148 0.000 0.813 262 A CB -0.687 18.442 19.000 0.215 0.000 1.081 262 A HN 1.604 nan 8.150 nan 0.000 0.507 263 G N 2.324 111.170 108.800 0.077 0.000 2.175 263 G HA2 -0.267 3.693 3.960 0.001 0.000 0.244 263 G HA3 -0.267 3.693 3.960 0.001 0.000 0.244 263 G C 0.648 175.314 174.900 -0.391 0.000 0.982 263 G CA 0.906 45.906 45.100 -0.166 0.000 0.641 263 G HN 0.885 nan 8.290 nan 0.000 0.527 264 D N 0.326 120.629 120.400 -0.162 0.000 2.265 264 D HA -0.108 4.533 4.640 0.001 0.000 0.208 264 D C 2.309 178.574 176.300 -0.057 0.000 0.977 264 D CA 1.797 55.723 54.000 -0.125 0.000 0.871 264 D CB -0.340 40.426 40.800 -0.056 0.000 0.925 264 D HN 0.740 nan 8.370 nan 0.000 0.485 265 W N 1.019 122.270 121.300 -0.082 0.000 2.364 265 W HA -0.145 4.516 4.660 0.001 0.000 0.281 265 W C 1.296 177.806 176.519 -0.014 0.000 1.219 265 W CA 0.496 57.804 57.345 -0.062 0.000 1.220 265 W CB -0.827 28.403 29.460 -0.382 0.000 1.127 265 W HN -0.011 nan 8.180 nan 0.000 0.556 266 K N 0.803 120.628 120.400 -0.958 0.000 2.211 266 K HA -0.146 4.174 4.320 0.001 0.000 0.204 266 K C 1.535 177.908 176.600 -0.378 0.000 1.047 266 K CA 1.441 57.202 56.287 -0.877 0.000 0.935 266 K CB -0.330 31.548 32.500 -1.037 0.000 0.728 266 K HN 0.128 nan 8.250 nan 0.000 0.452 267 N N -0.201 118.280 118.700 -0.364 0.000 2.550 267 N HA -0.086 4.655 4.740 0.001 0.000 0.186 267 N C 0.722 175.778 175.510 -0.758 0.000 1.110 267 N CA 1.099 53.823 53.050 -0.543 0.000 0.912 267 N CB 0.186 38.248 38.487 -0.709 0.000 0.968 267 N HN 0.364 nan 8.380 nan 0.000 0.448 268 Y N -1.468 118.763 120.300 -0.114 0.000 2.652 268 Y HA 0.276 4.826 4.550 0.000 0.000 0.275 268 Y C 0.272 176.173 175.900 0.001 0.000 1.133 268 Y CA -0.644 57.308 58.100 -0.246 0.000 1.246 268 Y CB -0.021 38.026 38.460 -0.688 0.000 1.334 268 Y HN -0.207 nan 8.280 nan 0.000 0.493 269 F N 2.612 122.689 119.950 0.212 0.000 2.495 269 F HA 0.209 4.737 4.527 0.001 0.000 0.365 269 F C 1.179 177.125 175.800 0.242 0.000 1.090 269 F CA -0.978 57.265 58.000 0.406 0.000 1.235 269 F CB 0.417 39.700 39.000 0.471 0.000 1.119 269 F HN -0.093 nan 8.300 nan 0.000 0.562 270 T N 0.018 114.777 114.554 0.342 0.000 2.828 270 T HA 0.230 4.580 4.350 0.001 0.000 0.290 270 T C 1.272 176.118 174.700 0.243 0.000 1.019 270 T CA -0.901 61.330 62.100 0.218 0.000 1.031 270 T CB 0.998 69.952 68.868 0.144 0.000 1.001 270 T HN 0.312 nan 8.240 nan 0.000 0.531 271 V N 1.720 121.734 119.914 0.166 0.000 2.332 271 V HA -0.165 3.955 4.120 0.001 0.000 0.248 271 V C 3.090 179.277 176.094 0.154 0.000 1.055 271 V CA 2.280 64.673 62.300 0.155 0.000 1.038 271 V CB -1.754 30.127 31.823 0.096 0.000 0.651 271 V HN 1.088 nan 8.190 nan 0.000 0.450 272 A N -0.737 122.156 122.820 0.121 0.000 1.883 272 A HA -0.320 4.001 4.320 0.001 0.000 0.217 272 A C 2.205 179.862 177.584 0.123 0.000 1.186 272 A CA 2.193 54.289 52.037 0.099 0.000 0.624 272 A CB -0.537 18.502 19.000 0.065 0.000 0.822 272 A HN 0.615 nan 8.150 nan 0.000 0.444 273 Q N -1.030 118.853 119.800 0.139 0.000 2.084 273 Q HA -0.202 4.139 4.340 0.001 0.000 0.202 273 Q C 2.181 178.365 176.000 0.307 0.000 0.978 273 Q CA 1.487 57.367 55.803 0.129 0.000 0.844 273 Q CB -0.246 28.501 28.738 0.015 0.000 0.898 273 Q HN 0.720 nan 8.270 nan 0.000 0.426 274 N N 0.810 119.768 118.700 0.430 0.000 2.043 274 N HA -0.205 4.535 4.740 0.001 0.000 0.193 274 N C 1.373 177.057 175.510 0.291 0.000 1.037 274 N CA 1.605 54.920 53.050 0.442 0.000 0.851 274 N CB 0.032 38.747 38.487 0.380 0.000 1.027 274 N HN 0.236 nan 8.380 nan 0.000 0.422 275 E N 0.193 120.520 120.200 0.212 0.000 2.058 275 E HA -0.255 4.096 4.350 0.001 0.000 0.194 275 E C 1.885 178.581 176.600 0.161 0.000 0.997 275 E CA 1.166 57.660 56.400 0.156 0.000 0.801 275 E CB -0.157 29.610 29.700 0.112 0.000 0.746 275 E HN 0.440 nan 8.360 nan 0.000 0.450 276 K N 0.650 121.146 120.400 0.161 0.000 2.026 276 K HA -0.184 4.136 4.320 0.001 0.000 0.208 276 K C 2.089 178.796 176.600 0.177 0.000 1.048 276 K CA 1.130 57.492 56.287 0.126 0.000 0.929 276 K CB -0.298 32.254 32.500 0.087 0.000 0.713 276 K HN 0.051 nan 8.250 nan 0.000 0.439 277 F N 2.513 122.538 119.950 0.125 0.000 2.065 277 F HA -0.293 4.234 4.527 0.001 0.000 0.298 277 F C 1.823 177.722 175.800 0.165 0.000 1.112 277 F CA 2.156 60.262 58.000 0.178 0.000 1.212 277 F CB -0.177 38.990 39.000 0.280 0.000 0.975 277 F HN 0.189 nan 8.300 nan 0.000 0.476 278 D N 0.242 120.887 120.400 0.409 0.000 2.149 278 D HA -0.175 4.465 4.640 0.001 0.000 0.198 278 D C 2.276 178.702 176.300 0.211 0.000 0.990 278 D CA 1.342 55.508 54.000 0.276 0.000 0.839 278 D CB -0.636 40.258 40.800 0.157 0.000 0.948 278 D HN 0.398 nan 8.370 nan 0.000 0.460 279 A N 0.485 123.391 122.820 0.143 0.000 1.873 279 A HA -0.125 4.196 4.320 0.001 0.000 0.215 279 A C 2.363 179.965 177.584 0.030 0.000 1.186 279 A CA 0.910 52.993 52.037 0.077 0.000 0.616 279 A CB -0.713 18.317 19.000 0.051 0.000 0.823 279 A HN 0.181 nan 8.150 nan 0.000 0.442 280 I N -2.184 118.382 120.570 -0.008 0.000 2.226 280 I HA -0.259 3.912 4.170 0.001 0.000 0.245 280 I C 2.405 178.410 176.117 -0.188 0.000 1.100 280 I CA 1.595 62.815 61.300 -0.133 0.000 1.374 280 I CB -0.384 37.509 38.000 -0.179 0.000 1.057 280 I HN 0.504 nan 8.210 nan 0.000 0.413 281 Y N 1.833 122.049 120.300 -0.140 0.000 2.114 281 Y HA -0.330 4.221 4.550 0.001 0.000 0.282 281 Y C 2.580 178.478 175.900 -0.005 0.000 1.165 281 Y CA 1.839 59.947 58.100 0.014 0.000 1.148 281 Y CB -0.031 38.560 38.460 0.217 0.000 0.972 281 Y HN 0.130 nan 8.280 nan 0.000 0.504 282 E N -0.834 119.466 120.200 0.167 0.000 2.106 282 E HA -0.149 4.201 4.350 0.001 0.000 0.192 282 E C 2.192 178.771 176.600 -0.035 0.000 0.984 282 E CA 1.630 58.084 56.400 0.091 0.000 0.806 282 E CB -0.589 29.177 29.700 0.110 0.000 0.750 282 E HN 0.487 nan 8.360 nan 0.000 0.458 283 T N 1.580 116.079 114.554 -0.092 0.000 2.788 283 T HA -0.107 4.244 4.350 0.001 0.000 0.268 283 T C 1.547 176.124 174.700 -0.205 0.000 1.044 283 T CA 1.031 63.050 62.100 -0.135 0.000 1.139 283 T CB 0.049 68.828 68.868 -0.149 0.000 0.867 283 T HN 0.127 nan 8.240 nan 0.000 0.454 284 E N 0.203 120.198 120.200 -0.343 0.000 2.250 284 E HA 0.134 4.484 4.350 0.001 0.000 0.192 284 E C 1.475 177.926 176.600 -0.248 0.000 0.986 284 E CA 0.662 56.811 56.400 -0.418 0.000 0.849 284 E CB 0.125 29.241 29.700 -0.975 0.000 0.797 284 E HN 0.423 nan 8.360 nan 0.000 0.482 285 M N 0.018 119.479 119.600 -0.231 0.000 2.306 285 M HA 0.093 4.573 4.480 0.001 0.000 0.292 285 M C 1.847 178.120 176.300 -0.045 0.000 1.018 285 M CA 0.248 55.456 55.300 -0.152 0.000 1.007 285 M CB 0.055 32.455 32.600 -0.333 0.000 1.510 285 M HN -0.064 nan 8.290 nan 0.000 0.537 286 S N 1.019 116.698 115.700 -0.035 0.000 2.382 286 S HA -0.139 4.332 4.470 0.001 0.000 0.228 286 S C 2.097 176.700 174.600 0.005 0.000 1.027 286 S CA 1.918 60.121 58.200 0.005 0.000 0.991 286 S CB -0.549 62.650 63.200 -0.002 0.000 0.823 286 S HN 0.505 nan 8.310 nan 0.000 0.469 287 K N 0.886 121.280 120.400 -0.010 0.000 2.242 287 K HA 0.257 4.577 4.320 0.001 0.000 0.200 287 K C 1.355 177.956 176.600 0.002 0.000 1.050 287 K CA 1.037 57.324 56.287 -0.001 0.000 0.981 287 K CB -1.230 31.267 32.500 -0.005 0.000 0.795 287 K HN 0.436 nan 8.250 nan 0.000 0.477 288 T N -0.128 114.416 114.554 -0.017 0.000 2.900 288 T HA 0.399 4.749 4.350 0.001 0.000 0.307 288 T C 1.273 175.924 174.700 -0.081 0.000 1.065 288 T CA 0.246 62.317 62.100 -0.049 0.000 1.105 288 T CB 0.962 69.769 68.868 -0.101 0.000 0.979 288 T HN 0.421 nan 8.240 nan 0.000 0.544 289 A N 4.393 127.142 122.820 -0.118 0.000 2.251 289 A HA 0.323 4.643 4.320 0.001 0.000 0.209 289 A C 0.934 178.263 177.584 -0.426 0.000 1.187 289 A CA -0.033 51.933 52.037 -0.119 0.000 0.823 289 A CB -0.419 18.662 19.000 0.136 0.000 0.846 289 A HN 0.758 nan 8.150 nan 0.000 0.486 290 L N 0.865 121.643 121.223 -0.741 0.000 2.490 290 L HA 0.076 4.417 4.340 0.001 0.000 0.274 290 L C 0.067 176.792 176.870 -0.241 0.000 1.201 290 L CA 0.192 54.578 54.840 -0.756 0.000 0.869 290 L CB 0.424 42.194 42.059 -0.482 0.000 1.123 290 L HN 0.283 nan 8.230 nan 0.000 0.484 291 Q N 3.918 123.565 119.800 -0.254 0.000 2.337 291 Q HA 0.404 4.745 4.340 0.001 0.000 0.260 291 Q C -1.205 174.617 176.000 -0.297 0.000 0.982 291 Q CA -0.269 55.452 55.803 -0.137 0.000 0.734 291 Q CB 1.737 30.384 28.738 -0.152 0.000 1.272 291 Q HN 0.319 nan 8.270 nan 0.000 0.461 292 F N 1.167 121.199 119.950 0.136 0.000 2.397 292 F HA 0.503 5.030 4.527 0.001 0.000 0.331 292 F C 0.975 176.790 175.800 0.025 0.000 1.090 292 F CA -0.504 57.583 58.000 0.145 0.000 1.065 292 F CB 1.238 40.456 39.000 0.363 0.000 1.184 292 F HN 0.081 nan 8.300 nan 0.000 0.499 293 R N 0.022 120.630 120.500 0.181 0.000 2.532 293 R HA 0.358 4.698 4.340 0.001 0.000 0.295 293 R C 0.431 176.816 176.300 0.142 0.000 0.968 293 R CA -0.297 55.872 56.100 0.114 0.000 0.916 293 R CB 1.532 31.869 30.300 0.063 0.000 1.124 293 R HN 0.777 nan 8.270 nan 0.000 0.463 294 T N -2.047 112.563 114.554 0.094 0.000 3.069 294 T HA 0.108 4.458 4.350 0.001 0.000 0.252 294 T C 0.053 174.932 174.700 0.299 0.000 1.053 294 T CA -0.196 61.980 62.100 0.127 0.000 0.964 294 T CB -0.087 68.750 68.868 -0.053 0.000 1.005 294 T HN 0.752 nan 8.240 nan 0.000 0.532 295 E N 0.855 121.157 120.200 0.169 0.000 2.407 295 E HA 0.626 4.977 4.350 0.001 0.000 0.279 295 E C -0.978 175.669 176.600 0.078 0.000 1.012 295 E CA -1.403 55.062 56.400 0.108 0.000 0.800 295 E CB 1.445 31.176 29.700 0.052 0.000 1.276 295 E HN 0.372 nan 8.360 nan 0.000 0.452 296 I N 0.000 120.605 120.570 0.059 0.000 2.984 296 I HA 0.000 4.170 4.170 0.001 0.000 0.288 296 I CA 0.000 61.329 61.300 0.048 0.000 1.566 296 I CB 0.000 38.038 38.000 0.064 0.000 1.214 296 I HN 0.000 nan 8.210 nan 0.000 0.494