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 1gy3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLDTE TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYX HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHL 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 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.369 55.300 0.115 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 E N 1.626 121.803 120.200 -0.040 0.000 2.130 2 E HA -0.179 4.171 4.350 -0.000 0.000 0.196 2 E C 0.864 177.387 176.600 -0.128 0.000 0.998 2 E CA 1.547 57.906 56.400 -0.068 0.000 0.806 2 E CB 0.203 29.862 29.700 -0.067 0.000 0.738 2 E HN 0.519 nan 8.360 nan 0.000 0.459 3 N N -0.324 118.216 118.700 -0.266 0.000 2.422 3 N HA -0.012 4.728 4.740 -0.000 0.000 0.181 3 N C -0.179 175.066 175.510 -0.442 0.000 1.080 3 N CA 0.344 53.162 53.050 -0.387 0.000 0.893 3 N CB 0.053 38.249 38.487 -0.485 0.000 0.973 3 N HN 0.020 nan 8.380 nan 0.000 0.456 4 F N 1.158 121.069 119.950 -0.064 0.000 2.379 4 F HA 0.340 4.867 4.527 -0.000 0.000 0.332 4 F C 0.835 176.591 175.800 -0.074 0.000 1.096 4 F CA -0.716 57.244 58.000 -0.066 0.000 1.105 4 F CB 0.997 39.950 39.000 -0.080 0.000 1.189 4 F HN -0.247 nan 8.300 nan 0.000 0.515 5 Q N 3.084 122.957 119.800 0.121 0.000 2.339 5 Q HA 0.294 4.634 4.340 -0.000 0.000 0.268 5 Q C -1.138 174.864 176.000 0.004 0.000 1.027 5 Q CA -0.846 54.974 55.803 0.028 0.000 0.759 5 Q CB 1.048 29.785 28.738 -0.002 0.000 1.244 5 Q HN 0.562 nan 8.270 nan 0.000 0.464 6 K N 2.160 122.524 120.400 -0.060 0.000 2.350 6 K HA 0.112 4.432 4.320 -0.000 0.000 0.279 6 K C 0.076 176.621 176.600 -0.092 0.000 1.027 6 K CA -0.286 55.924 56.287 -0.129 0.000 0.969 6 K CB 1.389 33.654 32.500 -0.392 0.000 0.954 6 K HN 0.363 nan 8.250 nan 0.000 0.474 7 V N 1.856 121.748 119.914 -0.038 0.000 2.988 7 V HA -0.028 4.091 4.120 -0.000 0.000 0.223 7 V C 0.174 176.279 176.094 0.019 0.000 1.144 7 V CA 0.654 62.947 62.300 -0.012 0.000 1.242 7 V CB 0.146 31.962 31.823 -0.013 0.000 1.073 7 V HN 0.924 nan 8.190 nan 0.000 0.508 8 E N 0.117 120.366 120.200 0.082 0.000 2.314 8 E HA 0.413 4.763 4.350 -0.000 0.000 0.272 8 E C -1.470 175.268 176.600 0.230 0.000 0.884 8 E CA -0.892 55.581 56.400 0.122 0.000 0.753 8 E CB 1.755 31.511 29.700 0.093 0.000 1.213 8 E HN 0.231 nan 8.360 nan 0.000 0.432 9 K N 2.892 123.458 120.400 0.276 0.000 2.436 9 K HA 0.113 4.433 4.320 -0.000 0.000 0.282 9 K C 0.647 177.327 176.600 0.133 0.000 1.044 9 K CA 0.223 56.674 56.287 0.273 0.000 1.028 9 K CB 0.559 33.176 32.500 0.195 0.000 0.919 9 K HN 0.512 nan 8.250 nan 0.000 0.474 10 I N 0.817 121.447 120.570 0.100 0.000 2.339 10 I HA 0.004 4.174 4.170 -0.000 0.000 0.245 10 I C 1.284 177.400 176.117 -0.001 0.000 1.096 10 I CA 0.547 61.888 61.300 0.068 0.000 1.408 10 I CB -0.075 37.984 38.000 0.098 0.000 1.092 10 I HN 0.710 nan 8.210 nan 0.000 0.423 11 G N 0.168 108.940 108.800 -0.045 0.000 2.870 11 G HA2 0.556 4.516 3.960 -0.000 0.000 0.299 11 G HA3 0.556 4.516 3.960 -0.000 0.000 0.299 11 G C -1.532 173.312 174.900 -0.093 0.000 1.324 11 G CA -0.208 44.854 45.100 -0.063 0.000 0.808 11 G HN 0.098 nan 8.290 nan 0.000 0.535 12 E N -0.693 119.456 120.200 -0.084 0.000 2.454 12 E HA 0.443 4.793 4.350 -0.000 0.000 0.315 12 E C 0.106 176.661 176.600 -0.075 0.000 0.907 12 E CA -0.328 56.017 56.400 -0.092 0.000 0.797 12 E CB 0.846 30.500 29.700 -0.078 0.000 1.396 12 E HN 0.762 nan 8.360 nan 0.000 0.389 13 G N 1.708 110.465 108.800 -0.072 0.000 3.022 13 G HA2 0.164 4.124 3.960 -0.000 0.000 0.157 13 G HA3 0.164 4.124 3.960 -0.000 0.000 0.157 13 G C 0.822 175.685 174.900 -0.062 0.000 1.468 13 G CA 0.674 45.739 45.100 -0.058 0.000 1.058 13 G HN 0.471 nan 8.290 nan 0.000 0.581 14 T N -0.268 114.258 114.554 -0.046 0.000 2.571 14 T HA -0.112 4.238 4.350 -0.000 0.000 0.255 14 T C 2.017 176.617 174.700 -0.165 0.000 1.100 14 T CA 1.362 63.394 62.100 -0.113 0.000 1.199 14 T CB -0.583 68.250 68.868 -0.059 0.000 0.870 14 T HN 0.265 nan 8.240 nan 0.000 0.399 15 Y N 2.305 122.577 120.300 -0.047 0.000 2.578 15 Y HA 0.379 4.929 4.550 0.000 0.000 0.297 15 Y C 1.549 177.409 175.900 -0.065 0.000 1.176 15 Y CA 0.356 58.425 58.100 -0.051 0.000 1.315 15 Y CB -0.147 38.282 38.460 -0.051 0.000 1.031 15 Y HN 0.577 nan 8.280 nan 0.000 0.524 16 G N -1.563 107.247 108.800 0.017 0.000 2.323 16 G HA2 0.329 4.289 3.960 -0.000 0.000 0.291 16 G HA3 0.329 4.289 3.960 -0.000 0.000 0.291 16 G C -1.295 173.556 174.900 -0.082 0.000 1.278 16 G CA -0.520 44.561 45.100 -0.032 0.000 0.860 16 G HN -0.134 nan 8.290 nan 0.000 0.504 17 V N -1.114 118.714 119.914 -0.143 0.000 3.610 17 V HA 0.789 4.909 4.120 -0.000 0.000 0.285 17 V C 0.205 176.062 176.094 -0.395 0.000 1.012 17 V CA -0.643 61.490 62.300 -0.277 0.000 0.975 17 V CB 1.328 32.911 31.823 -0.400 0.000 1.247 17 V HN 0.966 nan 8.190 nan 0.000 0.424 18 V N -0.022 119.568 119.914 -0.539 0.000 2.653 18 V HA 0.386 4.505 4.120 -0.000 0.000 0.298 18 V C -1.448 174.417 176.094 -0.380 0.000 1.097 18 V CA -0.573 61.482 62.300 -0.409 0.000 0.908 18 V CB 1.183 32.904 31.823 -0.170 0.000 1.024 18 V HN 0.715 nan 8.190 nan 0.000 0.435 19 Y N 2.307 122.669 120.300 0.103 0.000 2.361 19 Y HA 0.527 5.076 4.550 -0.000 0.000 0.332 19 Y C 0.500 176.480 175.900 0.133 0.000 1.101 19 Y CA -0.801 57.360 58.100 0.102 0.000 1.137 19 Y CB 1.614 40.128 38.460 0.089 0.000 1.207 19 Y HN 0.530 nan 8.280 nan 0.000 0.463 20 K N 2.281 122.872 120.400 0.318 0.000 2.276 20 K HA 0.730 5.050 4.320 -0.000 0.000 0.283 20 K C -1.100 175.564 176.600 0.107 0.000 1.044 20 K CA -0.201 56.220 56.287 0.223 0.000 0.944 20 K CB 0.528 33.104 32.500 0.127 0.000 1.012 20 K HN 0.825 nan 8.250 nan 0.000 0.472 21 A N 4.090 126.946 122.820 0.059 0.000 2.566 21 A HA 0.649 4.969 4.320 -0.000 0.000 0.292 21 A C -1.457 176.153 177.584 0.042 0.000 1.112 21 A CA -1.164 50.905 52.037 0.054 0.000 0.707 21 A CB 1.285 20.343 19.000 0.097 0.000 1.302 21 A HN 0.939 nan 8.150 nan 0.000 0.409 22 R N 1.014 121.555 120.500 0.068 0.000 2.750 22 R HA 0.568 4.908 4.340 -0.000 0.000 0.281 22 R C -1.067 175.298 176.300 0.108 0.000 0.972 22 R CA -0.864 55.275 56.100 0.065 0.000 0.912 22 R CB 1.393 31.692 30.300 -0.002 0.000 1.187 22 R HN 0.560 nan 8.270 nan 0.000 0.464 23 N N 1.996 120.749 118.700 0.089 0.000 2.422 23 N HA 0.056 4.796 4.740 -0.000 0.000 0.264 23 N C -0.096 175.379 175.510 -0.059 0.000 1.063 23 N CA -0.120 52.916 53.050 -0.023 0.000 0.959 23 N CB 1.321 39.797 38.487 -0.020 0.000 1.087 23 N HN 0.673 nan 8.380 nan 0.000 0.483 24 K N 3.115 123.458 120.400 -0.096 0.000 2.283 24 K HA 0.003 4.323 4.320 -0.000 0.000 0.202 24 K C 1.394 177.951 176.600 -0.072 0.000 1.048 24 K CA 0.912 57.155 56.287 -0.074 0.000 0.948 24 K CB 0.351 32.804 32.500 -0.078 0.000 0.742 24 K HN 0.521 nan 8.250 nan 0.000 0.458 25 L N -0.019 121.148 121.223 -0.093 0.000 2.168 25 L HA -0.030 4.310 4.340 -0.000 0.000 0.203 25 L C 2.226 179.065 176.870 -0.052 0.000 1.078 25 L CA 1.242 56.038 54.840 -0.075 0.000 0.780 25 L CB -0.167 41.836 42.059 -0.093 0.000 0.939 25 L HN 0.275 nan 8.230 nan 0.000 0.451 26 T N -5.139 109.387 114.554 -0.047 0.000 3.040 26 T HA 0.299 4.649 4.350 -0.000 0.000 0.266 26 T C 1.402 176.094 174.700 -0.012 0.000 1.005 26 T CA 0.484 62.569 62.100 -0.025 0.000 0.906 26 T CB 1.047 69.903 68.868 -0.019 0.000 1.082 26 T HN 0.374 nan 8.240 nan 0.000 0.531 27 G N 1.794 110.586 108.800 -0.015 0.000 2.212 27 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.266 27 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.266 27 G C -0.072 174.833 174.900 0.010 0.000 0.978 27 G CA 0.409 45.505 45.100 -0.006 0.000 0.632 27 G HN 0.922 nan 8.290 nan 0.000 0.537 28 E N 0.663 120.880 120.200 0.027 0.000 2.465 28 E HA 0.322 4.672 4.350 -0.000 0.000 0.260 28 E C 0.459 177.097 176.600 0.063 0.000 0.980 28 E CA -0.129 56.302 56.400 0.053 0.000 0.927 28 E CB 0.490 30.236 29.700 0.076 0.000 0.934 28 E HN 0.302 nan 8.360 nan 0.000 0.459 29 V N 5.856 125.796 119.914 0.043 0.000 2.465 29 V HA 0.351 4.471 4.120 -0.000 0.000 0.279 29 V C 0.510 176.657 176.094 0.088 0.000 1.045 29 V CA -0.390 61.907 62.300 -0.005 0.000 0.938 29 V CB 0.616 32.350 31.823 -0.148 0.000 0.986 29 V HN 0.585 nan 8.190 nan 0.000 0.467 30 V N 1.484 121.464 119.914 0.110 0.000 3.156 30 V HA 1.070 5.190 4.120 -0.000 0.000 0.311 30 V C -0.290 175.974 176.094 0.283 0.000 1.208 30 V CA -0.836 61.594 62.300 0.217 0.000 1.063 30 V CB 2.101 34.017 31.823 0.154 0.000 1.098 30 V HN 1.203 nan 8.190 nan 0.000 0.452 31 A N 1.698 124.704 122.820 0.310 0.000 2.335 31 A HA 0.862 5.182 4.320 -0.000 0.000 0.304 31 A C -0.962 176.772 177.584 0.250 0.000 1.118 31 A CA -0.601 51.627 52.037 0.318 0.000 0.757 31 A CB 0.849 20.021 19.000 0.285 0.000 1.188 31 A HN 0.948 nan 8.150 nan 0.000 0.460 32 L N 2.132 123.478 121.223 0.204 0.000 2.333 32 L HA 0.549 4.889 4.340 -0.000 0.000 0.280 32 L C -0.028 176.975 176.870 0.221 0.000 1.004 32 L CA -0.572 54.381 54.840 0.188 0.000 0.820 32 L CB 2.053 44.188 42.059 0.126 0.000 1.247 32 L HN 0.766 nan 8.230 nan 0.000 0.416 33 K N 3.875 124.420 120.400 0.242 0.000 2.425 33 K HA 0.227 4.547 4.320 -0.000 0.000 0.259 33 K C -0.464 176.181 176.600 0.076 0.000 0.978 33 K CA -0.648 55.720 56.287 0.135 0.000 0.883 33 K CB 1.211 33.839 32.500 0.213 0.000 1.110 33 K HN 0.377 nan 8.250 nan 0.000 0.436 34 K N 7.056 127.433 120.400 -0.039 0.000 2.184 34 K HA 0.178 4.498 4.320 -0.000 0.000 0.259 34 K C -0.592 175.881 176.600 -0.212 0.000 1.119 34 K CA -0.357 55.742 56.287 -0.313 0.000 0.991 34 K CB 0.047 32.387 32.500 -0.266 0.000 1.522 34 K HN 0.663 nan 8.250 nan 0.000 0.405 35 I N 5.345 125.812 120.570 -0.171 0.000 2.452 35 I HA 0.042 4.212 4.170 -0.000 0.000 0.287 35 I C 0.940 177.001 176.117 -0.094 0.000 1.079 35 I CA -0.152 61.101 61.300 -0.078 0.000 1.387 35 I CB 0.429 38.360 38.000 -0.115 0.000 1.404 35 I HN 0.300 nan 8.210 nan 0.000 0.522 36 R N 6.431 126.949 120.500 0.030 0.000 2.694 36 R HA 0.220 4.560 4.340 -0.000 0.000 0.268 36 R C 0.600 176.922 176.300 0.036 0.000 1.061 36 R CA -0.057 56.068 56.100 0.041 0.000 1.133 36 R CB 0.917 31.283 30.300 0.109 0.000 1.020 36 R HN 0.689 nan 8.270 nan 0.000 0.475 37 L N 0.435 121.672 121.223 0.024 0.000 2.600 37 L HA 0.035 4.375 4.340 -0.000 0.000 0.213 37 L C 0.422 177.322 176.870 0.050 0.000 1.045 37 L CA 0.070 54.924 54.840 0.024 0.000 0.863 37 L CB 0.040 42.113 42.059 0.023 0.000 1.189 37 L HN 0.528 nan 8.230 nan 0.000 0.484 38 D N -0.634 119.794 120.400 0.047 0.000 3.624 38 D HA -0.260 4.380 4.640 -0.000 0.000 0.198 38 D C 0.710 177.034 176.300 0.039 0.000 1.553 38 D CA 2.059 56.085 54.000 0.045 0.000 2.254 38 D CB -0.548 40.282 40.800 0.050 0.000 1.308 38 D HN 0.340 nan 8.370 nan 0.000 0.404 39 T N -1.569 113.009 114.554 0.040 0.000 0.541 39 T HA -0.231 4.119 4.350 -0.000 0.000 0.774 39 T C 0.190 174.909 174.700 0.032 0.000 0.992 39 T CA 1.845 63.966 62.100 0.036 0.000 4.077 39 T CB -0.353 68.536 68.868 0.035 0.000 2.303 39 T HN 0.529 nan 8.240 nan 0.000 0.398 40 E N -0.653 119.564 120.200 0.027 0.000 3.673 40 E HA -0.222 4.128 4.350 -0.000 0.000 0.309 40 E C 0.720 177.336 176.600 0.026 0.000 0.819 40 E CA 2.375 58.789 56.400 0.024 0.000 1.111 40 E CB -1.741 27.973 29.700 0.023 0.000 1.561 40 E HN 0.796 nan 8.360 nan 0.000 0.450 41 T N -0.984 113.589 114.554 0.031 0.000 2.818 41 T HA 0.243 4.593 4.350 -0.000 0.000 0.177 41 T C 0.815 175.534 174.700 0.032 0.000 0.760 41 T CA -0.058 62.063 62.100 0.036 0.000 1.490 41 T CB 0.143 69.041 68.868 0.050 0.000 2.555 41 T HN -0.104 nan 8.240 nan 0.000 0.410 42 E N 0.669 120.889 120.200 0.033 0.000 2.758 42 E HA 0.394 4.744 4.350 -0.000 0.000 0.215 42 E C 0.953 177.560 176.600 0.012 0.000 0.985 42 E CA 0.333 56.748 56.400 0.023 0.000 1.102 42 E CB 0.545 30.261 29.700 0.027 0.000 1.042 42 E HN 0.745 nan 8.360 nan 0.000 0.480 43 G N 1.081 109.890 108.800 0.015 0.000 2.561 43 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.289 43 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.289 43 G C 0.109 174.996 174.900 -0.021 0.000 1.169 43 G CA 0.048 45.156 45.100 0.013 0.000 0.980 43 G HN 0.139 nan 8.290 nan 0.000 0.550 44 V N 3.811 123.702 119.914 -0.038 0.000 2.530 44 V HA 0.444 4.564 4.120 -0.000 0.000 0.282 44 V C -1.551 174.454 176.094 -0.149 0.000 1.048 44 V CA -0.642 61.591 62.300 -0.112 0.000 0.997 44 V CB 1.228 32.980 31.823 -0.119 0.000 0.987 44 V HN 0.574 nan 8.190 nan 0.000 0.477 45 P HA 0.031 nan 4.420 nan 0.000 0.263 45 P C 0.944 178.126 177.300 -0.196 0.000 1.195 45 P CA 0.213 63.123 63.100 -0.317 0.000 0.762 45 P CB 0.627 31.832 31.700 -0.825 0.000 0.799 46 S N 1.707 117.348 115.700 -0.098 0.000 2.440 46 S HA -0.191 4.279 4.470 -0.000 0.000 0.238 46 S C 1.812 176.383 174.600 -0.049 0.000 1.010 46 S CA 1.880 60.049 58.200 -0.052 0.000 0.972 46 S CB -1.098 62.096 63.200 -0.011 0.000 0.774 46 S HN 0.551 nan 8.310 nan 0.000 0.501 47 T N 0.033 114.548 114.554 -0.065 0.000 2.942 47 T HA 0.279 4.629 4.350 -0.000 0.000 0.265 47 T C 1.868 176.532 174.700 -0.061 0.000 1.062 47 T CA 1.093 63.175 62.100 -0.030 0.000 1.139 47 T CB -0.663 68.225 68.868 0.032 0.000 0.883 47 T HN 0.553 nan 8.240 nan 0.000 0.468 48 A N 0.761 123.492 122.820 -0.148 0.000 2.014 48 A HA 0.266 4.586 4.320 -0.000 0.000 0.218 48 A C 2.245 179.770 177.584 -0.098 0.000 1.163 48 A CA 0.794 52.751 52.037 -0.134 0.000 0.652 48 A CB -0.637 18.230 19.000 -0.223 0.000 0.808 48 A HN 0.614 nan 8.150 nan 0.000 0.449 49 I N -1.137 119.374 120.570 -0.098 0.000 2.493 49 I HA -0.210 3.960 4.170 -0.000 0.000 0.254 49 I C 2.713 178.808 176.117 -0.037 0.000 1.160 49 I CA 1.017 62.275 61.300 -0.069 0.000 1.445 49 I CB -0.124 37.841 38.000 -0.059 0.000 1.086 49 I HN 0.289 nan 8.210 nan 0.000 0.433 50 R N 0.105 120.593 120.500 -0.021 0.000 2.090 50 R HA -0.087 4.253 4.340 -0.000 0.000 0.219 50 R C 2.194 178.507 176.300 0.022 0.000 1.100 50 R CA 0.755 56.857 56.100 0.003 0.000 0.991 50 R CB -0.121 30.188 30.300 0.015 0.000 0.893 50 R HN 0.254 nan 8.270 nan 0.000 0.443 51 E N 0.875 121.096 120.200 0.035 0.000 2.085 51 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 51 E C 1.754 178.374 176.600 0.032 0.000 0.994 51 E CA 1.383 57.831 56.400 0.080 0.000 0.801 51 E CB 0.019 29.781 29.700 0.103 0.000 0.743 51 E HN 0.271 nan 8.360 nan 0.000 0.453 52 I N 0.517 121.081 120.570 -0.009 0.000 2.193 52 I HA -0.244 3.926 4.170 -0.000 0.000 0.240 52 I C 2.717 178.807 176.117 -0.045 0.000 1.084 52 I CA 1.299 62.573 61.300 -0.044 0.000 1.365 52 I CB -0.374 37.587 38.000 -0.065 0.000 1.064 52 I HN 0.180 nan 8.210 nan 0.000 0.410 53 S N 1.138 116.818 115.700 -0.034 0.000 2.387 53 S HA -0.042 4.428 4.470 -0.000 0.000 0.226 53 S C 2.003 176.584 174.600 -0.032 0.000 1.026 53 S CA 0.690 58.871 58.200 -0.031 0.000 0.972 53 S CB -0.778 62.407 63.200 -0.024 0.000 0.814 53 S HN 0.368 nan 8.310 nan 0.000 0.477 54 L N -0.024 121.184 121.223 -0.025 0.000 2.291 54 L HA 0.100 4.440 4.340 -0.000 0.000 0.214 54 L C 2.207 179.025 176.870 -0.086 0.000 1.120 54 L CA 0.533 55.359 54.840 -0.023 0.000 0.799 54 L CB -0.351 41.725 42.059 0.029 0.000 0.925 54 L HN 0.315 nan 8.230 nan 0.000 0.446 55 L N -0.553 120.598 121.223 -0.119 0.000 2.446 55 L HA -0.017 4.322 4.340 -0.000 0.000 0.219 55 L C 2.246 179.059 176.870 -0.096 0.000 1.116 55 L CA 1.187 55.915 54.840 -0.187 0.000 0.844 55 L CB -0.520 41.441 42.059 -0.163 0.000 0.970 55 L HN -0.002 nan 8.230 nan 0.000 0.457 56 K N 0.195 120.559 120.400 -0.060 0.000 2.283 56 K HA -0.068 4.252 4.320 -0.000 0.000 0.202 56 K C 0.871 177.470 176.600 -0.002 0.000 1.048 56 K CA 0.890 57.157 56.287 -0.033 0.000 0.948 56 K CB 0.070 32.554 32.500 -0.027 0.000 0.742 56 K HN 0.460 nan 8.250 nan 0.000 0.458 57 E N -0.010 120.194 120.200 0.007 0.000 2.651 57 E HA 0.167 4.517 4.350 -0.000 0.000 0.208 57 E C -0.196 176.490 176.600 0.144 0.000 0.997 57 E CA -0.095 56.343 56.400 0.064 0.000 1.020 57 E CB 0.506 30.228 29.700 0.037 0.000 1.052 57 E HN 0.003 nan 8.360 nan 0.000 0.465 58 L N 2.196 123.481 121.223 0.104 0.000 2.935 58 L HA 0.238 4.577 4.340 -0.000 0.000 0.243 58 L C -0.102 176.899 176.870 0.218 0.000 1.313 58 L CA -0.314 54.659 54.840 0.223 0.000 0.969 58 L CB 0.103 42.161 42.059 -0.001 0.000 1.320 58 L HN 0.159 nan 8.230 nan 0.000 0.511 59 N N 1.261 120.104 118.700 0.238 0.000 2.401 59 N HA 0.105 4.845 4.740 -0.000 0.000 0.255 59 N C -0.992 174.464 175.510 -0.090 0.000 1.110 59 N CA -0.066 53.030 53.050 0.077 0.000 0.949 59 N CB 0.613 39.139 38.487 0.065 0.000 1.110 59 N HN 0.393 nan 8.380 nan 0.000 0.490 60 H N 3.006 121.866 119.070 -0.350 0.000 3.079 60 H HA 0.316 4.872 4.556 -0.000 0.000 0.356 60 H C -2.251 172.882 175.328 -0.325 0.000 1.221 60 H CA -1.156 54.531 56.048 -0.602 0.000 1.185 60 H CB 2.004 31.090 29.762 -1.127 0.000 1.882 60 H HN 0.334 nan 8.280 nan 0.000 0.543 61 P HA -0.018 nan 4.420 nan 0.000 0.222 61 P C -0.415 176.724 177.300 -0.268 0.000 1.147 61 P CA 1.174 63.986 63.100 -0.480 0.000 0.790 61 P CB 0.206 31.603 31.700 -0.506 0.000 0.780 62 N N -0.317 118.313 118.700 -0.116 0.000 2.546 62 N HA 0.309 5.049 4.740 -0.000 0.000 0.286 62 N C -0.557 175.035 175.510 0.135 0.000 1.259 62 N CA -0.095 53.013 53.050 0.096 0.000 0.939 62 N CB 0.057 38.619 38.487 0.125 0.000 1.243 62 N HN 0.094 nan 8.380 nan 0.000 0.511 63 I N 0.430 121.055 120.570 0.091 0.000 2.651 63 I HA 0.128 4.298 4.170 -0.000 0.000 0.287 63 I C -0.260 175.916 176.117 0.099 0.000 1.244 63 I CA -0.947 60.431 61.300 0.131 0.000 1.061 63 I CB 2.064 40.142 38.000 0.131 0.000 1.286 63 I HN -0.195 nan 8.210 nan 0.000 0.434 64 V N 5.463 125.462 119.914 0.141 0.000 2.843 64 V HA -0.083 4.037 4.120 -0.000 0.000 0.305 64 V C 0.674 176.866 176.094 0.163 0.000 1.120 64 V CA 0.451 62.836 62.300 0.141 0.000 1.254 64 V CB 0.383 32.301 31.823 0.159 0.000 0.901 64 V HN 0.626 nan 8.190 nan 0.000 0.503 65 K N 3.520 124.011 120.400 0.152 0.000 2.211 65 K HA 0.381 4.701 4.320 -0.000 0.000 0.275 65 K C -0.792 175.853 176.600 0.074 0.000 1.024 65 K CA -0.860 55.481 56.287 0.091 0.000 0.887 65 K CB 1.184 33.712 32.500 0.047 0.000 1.084 65 K HN 0.486 nan 8.250 nan 0.000 0.463 66 L N 6.718 127.904 121.223 -0.062 0.000 2.295 66 L HA 0.137 4.476 4.340 -0.000 0.000 0.288 66 L C 0.592 177.350 176.870 -0.187 0.000 1.079 66 L CA 0.374 55.037 54.840 -0.295 0.000 0.830 66 L CB 0.329 42.213 42.059 -0.291 0.000 1.200 66 L HN 0.796 nan 8.230 nan 0.000 0.438 67 L N 2.899 124.015 121.223 -0.178 0.000 2.095 67 L HA 0.186 4.526 4.340 -0.000 0.000 0.204 67 L C 0.381 177.216 176.870 -0.058 0.000 1.080 67 L CA 0.751 55.551 54.840 -0.067 0.000 0.759 67 L CB -0.101 41.956 42.059 -0.004 0.000 0.914 67 L HN 0.701 nan 8.230 nan 0.000 0.439 68 D N -2.833 117.507 120.400 -0.100 0.000 2.738 68 D HA 0.430 5.070 4.640 -0.000 0.000 0.308 68 D C -1.682 174.574 176.300 -0.072 0.000 1.311 68 D CA -0.281 53.692 54.000 -0.045 0.000 0.799 68 D CB 2.047 42.868 40.800 0.036 0.000 1.332 68 D HN -0.280 nan 8.370 nan 0.000 0.441 69 V N 1.102 121.007 119.914 -0.015 0.000 2.610 69 V HA 0.486 4.606 4.120 -0.000 0.000 0.298 69 V C -0.477 175.658 176.094 0.068 0.000 1.067 69 V CA -0.624 61.672 62.300 -0.006 0.000 0.894 69 V CB 1.384 33.192 31.823 -0.026 0.000 1.015 69 V HN 0.487 nan 8.190 nan 0.000 0.432 70 I N 3.668 124.307 120.570 0.115 0.000 2.337 70 I HA 0.356 4.525 4.170 -0.000 0.000 0.285 70 I C 0.277 176.527 176.117 0.222 0.000 1.041 70 I CA -0.162 61.241 61.300 0.171 0.000 1.199 70 I CB 0.650 38.766 38.000 0.193 0.000 1.370 70 I HN 0.770 nan 8.210 nan 0.000 0.470 71 H N 5.498 124.612 119.070 0.073 0.000 2.588 71 H HA 0.180 4.736 4.556 -0.000 0.000 0.223 71 H C 0.761 176.122 175.328 0.054 0.000 1.804 71 H CA -0.394 55.682 56.048 0.048 0.000 1.269 71 H CB 0.508 30.282 29.762 0.020 0.000 1.670 71 H HN 0.639 nan 8.280 nan 0.000 0.539 72 T N -0.049 114.648 114.554 0.238 0.000 3.141 72 T HA -0.117 4.233 4.350 -0.000 0.000 0.391 72 T C 1.365 176.125 174.700 0.100 0.000 1.170 72 T CA 0.222 62.405 62.100 0.139 0.000 1.054 72 T CB 0.744 69.712 68.868 0.167 0.000 1.487 72 T HN 0.789 nan 8.240 nan 0.000 0.530 73 E N -0.897 119.345 120.200 0.070 0.000 2.452 73 E HA 0.059 4.409 4.350 -0.000 0.000 0.197 73 E C 1.040 177.679 176.600 0.066 0.000 1.022 73 E CA 0.265 56.691 56.400 0.044 0.000 0.890 73 E CB 0.118 29.832 29.700 0.023 0.000 0.918 73 E HN 0.525 nan 8.360 nan 0.000 0.496 74 N N -0.590 118.160 118.700 0.083 0.000 2.382 74 N HA 0.118 4.857 4.740 -0.000 0.000 0.200 74 N C -0.392 175.148 175.510 0.050 0.000 1.122 74 N CA 0.315 53.406 53.050 0.069 0.000 0.870 74 N CB 0.728 39.260 38.487 0.074 0.000 1.176 74 N HN -0.138 nan 8.380 nan 0.000 0.474 75 K N -0.667 119.763 120.400 0.049 0.000 2.092 75 K HA 0.651 4.971 4.320 -0.000 0.000 0.252 75 K C -1.814 174.763 176.600 -0.038 0.000 0.988 75 K CA -0.668 55.585 56.287 -0.058 0.000 0.837 75 K CB 1.280 33.645 32.500 -0.224 0.000 1.493 75 K HN -0.139 nan 8.250 nan 0.000 0.449 76 L N 1.265 122.376 121.223 -0.188 0.000 2.639 76 L HA 0.419 4.759 4.340 -0.000 0.000 0.264 76 L C -2.082 174.679 176.870 -0.182 0.000 0.948 76 L CA -0.153 54.622 54.840 -0.109 0.000 0.912 76 L CB 1.205 43.162 42.059 -0.170 0.000 1.294 76 L HN 0.531 nan 8.230 nan 0.000 0.412 77 Y N 5.026 125.331 120.300 0.009 0.000 2.331 77 Y HA 0.597 5.147 4.550 -0.000 0.000 0.338 77 Y C -0.242 175.631 175.900 -0.045 0.000 0.976 77 Y CA -0.644 57.454 58.100 -0.002 0.000 1.137 77 Y CB 1.589 40.045 38.460 -0.006 0.000 1.172 77 Y HN 0.316 nan 8.280 nan 0.000 0.478 78 L N 5.081 126.364 121.223 0.100 0.000 2.275 78 L HA 0.484 4.824 4.340 -0.000 0.000 0.288 78 L C -0.636 176.191 176.870 -0.072 0.000 1.046 78 L CA -1.042 53.770 54.840 -0.047 0.000 0.805 78 L CB 0.809 42.856 42.059 -0.021 0.000 1.193 78 L HN 0.301 nan 8.230 nan 0.000 0.426 79 V N 3.676 123.457 119.914 -0.222 0.000 2.383 79 V HA 0.397 4.517 4.120 -0.000 0.000 0.275 79 V C -0.198 175.752 176.094 -0.240 0.000 1.036 79 V CA -0.252 61.937 62.300 -0.185 0.000 0.889 79 V CB 0.843 32.539 31.823 -0.212 0.000 0.985 79 V HN 0.402 nan 8.190 nan 0.000 0.459 80 F N 2.177 122.133 119.950 0.011 0.000 2.538 80 F HA 0.489 5.016 4.527 -0.000 0.000 0.325 80 F C 0.788 176.632 175.800 0.073 0.000 1.066 80 F CA -0.962 57.060 58.000 0.038 0.000 0.946 80 F CB 1.524 40.544 39.000 0.034 0.000 1.199 80 F HN 0.643 nan 8.300 nan 0.000 0.473 81 E N 1.006 121.371 120.200 0.274 0.000 2.418 81 E HA 0.106 4.456 4.350 -0.000 0.000 0.261 81 E C -1.371 175.371 176.600 0.237 0.000 1.070 81 E CA -0.307 56.222 56.400 0.214 0.000 0.931 81 E CB 0.855 30.642 29.700 0.145 0.000 0.954 81 E HN 0.493 nan 8.360 nan 0.000 0.439 82 F N 2.757 122.764 119.950 0.094 0.000 2.411 82 F HA 0.382 4.909 4.527 -0.000 0.000 0.352 82 F C -1.397 174.442 175.800 0.065 0.000 1.123 82 F CA -0.964 57.084 58.000 0.079 0.000 1.044 82 F CB 0.671 39.719 39.000 0.080 0.000 1.135 82 F HN 0.372 nan 8.300 nan 0.000 0.461 83 L N 5.074 125.951 121.223 -0.576 0.000 2.331 83 L HA 0.353 4.693 4.340 -0.000 0.000 0.268 83 L C 1.047 177.600 176.870 -0.529 0.000 1.015 83 L CA -0.400 54.235 54.840 -0.342 0.000 0.807 83 L CB 1.047 42.983 42.059 -0.204 0.000 1.293 83 L HN 0.717 nan 8.230 nan 0.000 0.451 84 H N 0.294 119.241 119.070 -0.206 0.000 2.253 84 H HA -0.005 4.551 4.556 -0.000 0.000 0.299 84 H C -0.064 175.198 175.328 -0.110 0.000 1.064 84 H CA 2.026 58.038 56.048 -0.060 0.000 1.264 84 H CB 0.384 30.161 29.762 0.025 0.000 1.371 84 H HN 0.586 nan 8.280 nan 0.000 0.493 85 Q N -0.011 119.695 119.800 -0.155 0.000 2.590 85 Q HA 0.279 4.619 4.340 -0.000 0.000 0.295 85 Q C -1.535 174.409 176.000 -0.093 0.000 0.973 85 Q CA -0.844 54.857 55.803 -0.170 0.000 0.768 85 Q CB 2.021 30.662 28.738 -0.161 0.000 1.479 85 Q HN 0.373 nan 8.270 nan 0.000 0.419 86 D N 0.216 120.573 120.400 -0.071 0.000 2.387 86 D HA 0.156 4.796 4.640 -0.000 0.000 0.251 86 D C 0.626 176.941 176.300 0.025 0.000 1.141 86 D CA -0.808 53.158 54.000 -0.057 0.000 0.987 86 D CB 0.824 41.582 40.800 -0.070 0.000 1.116 86 D HN 0.471 nan 8.370 nan 0.000 0.491 87 L N -0.219 121.015 121.223 0.019 0.000 2.353 87 L HA -0.065 4.274 4.340 -0.000 0.000 0.220 87 L C 1.933 178.907 176.870 0.173 0.000 1.133 87 L CA 1.609 56.526 54.840 0.128 0.000 0.798 87 L CB -0.692 41.401 42.059 0.057 0.000 0.922 87 L HN 0.587 nan 8.230 nan 0.000 0.445 88 K N -0.449 120.007 120.400 0.095 0.000 2.021 88 K HA -0.160 4.160 4.320 -0.000 0.000 0.205 88 K C 2.049 178.706 176.600 0.095 0.000 1.047 88 K CA 1.246 57.586 56.287 0.089 0.000 0.943 88 K CB 0.028 32.561 32.500 0.055 0.000 0.725 88 K HN 0.278 nan 8.250 nan 0.000 0.439 89 K N 0.074 120.527 120.400 0.089 0.000 2.032 89 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 89 K C 2.089 178.766 176.600 0.129 0.000 1.048 89 K CA 1.747 58.084 56.287 0.084 0.000 0.927 89 K CB -0.406 32.130 32.500 0.059 0.000 0.712 89 K HN 0.127 nan 8.250 nan 0.000 0.441 90 F N 1.883 121.865 119.950 0.053 0.000 2.069 90 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 90 F C 2.164 178.013 175.800 0.083 0.000 1.113 90 F CA 1.596 59.652 58.000 0.092 0.000 1.214 90 F CB -0.241 38.839 39.000 0.133 0.000 0.978 90 F HN -0.072 nan 8.300 nan 0.000 0.474 91 M N 0.127 119.735 119.600 0.015 0.000 2.202 91 M HA -0.247 4.233 4.480 -0.000 0.000 0.262 91 M C 1.718 177.942 176.300 -0.127 0.000 1.063 91 M CA 1.785 57.022 55.300 -0.105 0.000 1.097 91 M CB -0.597 32.029 32.600 0.043 0.000 1.382 91 M HN 0.160 nan 8.290 nan 0.000 0.413 92 D N 0.505 120.871 120.400 -0.056 0.000 2.097 92 D HA -0.097 4.543 4.640 -0.000 0.000 0.195 92 D C 1.963 178.213 176.300 -0.083 0.000 0.989 92 D CA 1.683 55.656 54.000 -0.046 0.000 0.827 92 D CB -0.303 40.495 40.800 -0.003 0.000 0.966 92 D HN 0.345 nan 8.370 nan 0.000 0.456 93 A N 0.577 123.340 122.820 -0.096 0.000 2.076 93 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 93 A C 1.977 179.457 177.584 -0.173 0.000 1.160 93 A CA 1.259 53.239 52.037 -0.095 0.000 0.653 93 A CB -0.265 18.713 19.000 -0.036 0.000 0.801 93 A HN 0.142 nan 8.150 nan 0.000 0.455 94 S N -0.054 115.479 115.700 -0.278 0.000 2.685 94 S HA 0.406 4.876 4.470 -0.000 0.000 0.240 94 S C 1.583 176.082 174.600 -0.168 0.000 0.967 94 S CA 0.289 58.329 58.200 -0.267 0.000 1.009 94 S CB 0.060 63.031 63.200 -0.382 0.000 0.776 94 S HN 0.725 nan 8.310 nan 0.000 0.467 95 A N 1.819 124.565 122.820 -0.124 0.000 2.032 95 A HA -0.090 4.229 4.320 -0.000 0.000 0.221 95 A C 1.945 179.480 177.584 -0.081 0.000 1.165 95 A CA 1.546 53.531 52.037 -0.087 0.000 0.645 95 A CB -0.492 18.471 19.000 -0.061 0.000 0.807 95 A HN 0.682 nan 8.150 nan 0.000 0.453 96 L N -4.386 116.784 121.223 -0.088 0.000 2.526 96 L HA 0.148 4.488 4.340 -0.000 0.000 0.210 96 L C 2.225 179.043 176.870 -0.087 0.000 1.048 96 L CA 0.968 55.761 54.840 -0.077 0.000 0.852 96 L CB -1.109 40.910 42.059 -0.066 0.000 1.128 96 L HN 0.145 nan 8.230 nan 0.000 0.482 97 T N 0.139 114.626 114.554 -0.111 0.000 2.665 97 T HA 0.112 4.462 4.350 -0.000 0.000 0.268 97 T C 1.227 175.865 174.700 -0.104 0.000 1.035 97 T CA 0.796 62.823 62.100 -0.121 0.000 1.151 97 T CB -1.379 67.384 68.868 -0.174 0.000 0.862 97 T HN 0.921 nan 8.240 nan 0.000 0.438 98 G N 1.472 110.204 108.800 -0.112 0.000 2.977 98 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.686 98 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.686 98 G C -0.425 174.425 174.900 -0.084 0.000 1.088 98 G CA -0.608 44.437 45.100 -0.092 0.000 0.845 98 G HN 0.704 nan 8.290 nan 0.000 0.565 99 I N 4.071 124.602 120.570 -0.066 0.000 2.533 99 I HA 0.135 4.305 4.170 -0.000 0.000 0.284 99 I C -1.471 174.644 176.117 -0.004 0.000 1.109 99 I CA -1.464 59.826 61.300 -0.018 0.000 1.412 99 I CB 0.723 38.751 38.000 0.046 0.000 1.396 99 I HN 0.242 nan 8.210 nan 0.000 0.543 100 P HA 0.057 nan 4.420 nan 0.000 0.268 100 P C 0.542 177.847 177.300 0.007 0.000 1.204 100 P CA -0.346 62.751 63.100 -0.005 0.000 0.768 100 P CB 0.523 32.219 31.700 -0.007 0.000 0.842 101 L N 5.852 127.085 121.223 0.018 0.000 2.034 101 L HA -0.210 4.130 4.340 -0.000 0.000 0.217 101 L C -0.399 176.492 176.870 0.035 0.000 1.077 101 L CA 2.624 57.494 54.840 0.050 0.000 0.769 101 L CB -2.838 39.249 42.059 0.046 0.000 0.890 101 L HN 0.479 nan 8.230 nan 0.000 0.435 102 P HA -0.201 nan 4.420 nan 0.000 0.213 102 P C 2.076 179.353 177.300 -0.038 0.000 1.170 102 P CA 1.315 64.392 63.100 -0.038 0.000 0.893 102 P CB -0.075 31.599 31.700 -0.043 0.000 0.784 103 L N 0.151 121.332 121.223 -0.070 0.000 1.997 103 L HA -0.195 4.145 4.340 -0.000 0.000 0.216 103 L C 2.624 179.353 176.870 -0.235 0.000 1.074 103 L CA 1.791 56.516 54.840 -0.191 0.000 0.763 103 L CB -1.577 40.355 42.059 -0.211 0.000 0.890 103 L HN -0.162 nan 8.230 nan 0.000 0.434 104 I N -0.415 120.118 120.570 -0.062 0.000 2.151 104 I HA -0.396 3.774 4.170 -0.000 0.000 0.243 104 I C 2.624 178.904 176.117 0.271 0.000 1.080 104 I CA 2.072 63.451 61.300 0.133 0.000 1.339 104 I CB -0.534 37.598 38.000 0.220 0.000 1.039 104 I HN 0.394 nan 8.210 nan 0.000 0.409 105 K N 0.509 121.043 120.400 0.222 0.000 2.097 105 K HA -0.217 4.103 4.320 -0.000 0.000 0.206 105 K C 2.332 179.113 176.600 0.301 0.000 1.049 105 K CA 1.797 58.234 56.287 0.250 0.000 0.933 105 K CB -0.095 32.375 32.500 -0.051 0.000 0.717 105 K HN 0.149 nan 8.250 nan 0.000 0.442 106 S N -0.524 115.293 115.700 0.195 0.000 2.356 106 S HA -0.152 4.318 4.470 -0.000 0.000 0.223 106 S C 1.775 176.636 174.600 0.435 0.000 1.032 106 S CA 0.913 59.267 58.200 0.256 0.000 1.005 106 S CB -0.399 62.892 63.200 0.151 0.000 0.867 106 S HN 0.379 nan 8.310 nan 0.000 0.449 107 Y N 1.443 121.843 120.300 0.167 0.000 2.014 107 Y HA -0.132 4.418 4.550 -0.000 0.000 0.272 107 Y C 2.448 178.442 175.900 0.156 0.000 1.164 107 Y CA 1.127 59.308 58.100 0.136 0.000 1.114 107 Y CB -1.516 37.024 38.460 0.134 0.000 0.961 107 Y HN 0.297 nan 8.280 nan 0.000 0.489 108 L N -0.590 120.872 121.223 0.397 0.000 2.013 108 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 108 L C 2.283 179.294 176.870 0.236 0.000 1.073 108 L CA 1.635 56.642 54.840 0.278 0.000 0.753 108 L CB -1.441 40.760 42.059 0.236 0.000 0.890 108 L HN 0.172 nan 8.230 nan 0.000 0.432 109 F N 0.281 120.305 119.950 0.124 0.000 2.120 109 F HA -0.309 4.218 4.527 -0.000 0.000 0.300 109 F C 2.508 178.225 175.800 -0.138 0.000 1.095 109 F CA 2.209 60.078 58.000 -0.218 0.000 1.249 109 F CB -0.436 38.473 39.000 -0.152 0.000 0.995 109 F HN 0.302 nan 8.300 nan 0.000 0.480 110 Q N -0.130 119.677 119.800 0.012 0.000 2.016 110 Q HA -0.162 4.178 4.340 -0.000 0.000 0.200 110 Q C 2.424 178.348 176.000 -0.127 0.000 0.978 110 Q CA 1.826 57.573 55.803 -0.094 0.000 0.833 110 Q CB -0.393 28.345 28.738 -0.000 0.000 0.895 110 Q HN 0.431 nan 8.270 nan 0.000 0.427 111 L N 0.518 121.692 121.223 -0.082 0.000 1.997 111 L HA -0.287 4.053 4.340 -0.000 0.000 0.216 111 L C 2.412 179.195 176.870 -0.144 0.000 1.074 111 L CA 1.325 56.103 54.840 -0.103 0.000 0.763 111 L CB -0.656 41.363 42.059 -0.066 0.000 0.890 111 L HN 0.304 nan 8.230 nan 0.000 0.434 112 L N -0.970 120.161 121.223 -0.153 0.000 2.127 112 L HA -0.257 4.083 4.340 -0.000 0.000 0.211 112 L C 2.692 179.406 176.870 -0.261 0.000 1.089 112 L CA 1.159 55.883 54.840 -0.194 0.000 0.757 112 L CB -0.429 41.511 42.059 -0.198 0.000 0.899 112 L HN 0.366 nan 8.230 nan 0.000 0.434 113 Q N -0.354 119.249 119.800 -0.329 0.000 2.020 113 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 113 Q C 2.272 178.086 176.000 -0.309 0.000 0.982 113 Q CA 1.762 57.369 55.803 -0.326 0.000 0.838 113 Q CB -0.387 28.170 28.738 -0.302 0.000 0.899 113 Q HN 0.577 nan 8.270 nan 0.000 0.423 114 G N 0.413 109.056 108.800 -0.263 0.000 2.422 114 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 114 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 114 G C 1.307 176.078 174.900 -0.215 0.000 1.140 114 G CA 0.555 45.444 45.100 -0.353 0.000 0.775 114 G HN 0.253 nan 8.290 nan 0.000 0.545 115 L N 1.375 122.471 121.223 -0.211 0.000 2.027 115 L HA 0.201 4.541 4.340 -0.000 0.000 0.206 115 L C 3.033 179.685 176.870 -0.363 0.000 1.074 115 L CA 2.103 56.771 54.840 -0.286 0.000 0.745 115 L CB -0.771 41.105 42.059 -0.305 0.000 0.898 115 L HN 0.215 nan 8.230 nan 0.000 0.433 116 A N -1.187 121.487 122.820 -0.242 0.000 1.972 116 A HA -0.236 4.083 4.320 -0.000 0.000 0.219 116 A C 2.215 179.779 177.584 -0.034 0.000 1.169 116 A CA 1.594 53.554 52.037 -0.128 0.000 0.635 116 A CB -1.088 17.867 19.000 -0.076 0.000 0.810 116 A HN 0.504 nan 8.150 nan 0.000 0.446 117 F N 0.594 120.379 119.950 -0.275 0.000 2.011 117 F HA -0.318 4.209 4.527 -0.000 0.000 0.296 117 F C 2.632 178.323 175.800 -0.181 0.000 1.144 117 F CA 1.806 59.608 58.000 -0.329 0.000 1.185 117 F CB -0.987 37.669 39.000 -0.574 0.000 0.961 117 F HN 0.330 nan 8.300 nan 0.000 0.485 118 C N 0.186 119.535 119.300 0.082 0.000 2.363 118 C HA -0.317 4.143 4.460 -0.000 0.000 0.274 118 C C 2.718 177.911 174.990 0.338 0.000 1.183 118 C CA 1.736 60.885 59.018 0.218 0.000 1.771 118 C CB -1.790 26.188 27.740 0.397 0.000 2.059 118 C HN 0.573 nan 8.230 nan 0.000 0.455 119 H N 0.082 119.245 119.070 0.154 0.000 2.422 119 H HA -0.064 4.491 4.556 -0.000 0.000 0.298 119 H C 2.391 177.830 175.328 0.186 0.000 1.098 119 H CA 1.625 57.826 56.048 0.255 0.000 1.315 119 H CB -0.645 29.230 29.762 0.190 0.000 1.382 119 H HN 0.391 nan 8.280 nan 0.000 0.523 120 S N -0.065 115.742 115.700 0.178 0.000 2.607 120 S HA -0.044 4.426 4.470 -0.000 0.000 0.224 120 S C 0.291 175.031 174.600 0.233 0.000 0.969 120 S CA 0.375 58.654 58.200 0.131 0.000 0.927 120 S CB -0.046 63.184 63.200 0.050 0.000 0.772 120 S HN 0.490 nan 8.310 nan 0.000 0.533 121 H N 0.638 119.606 119.070 -0.171 0.000 2.549 121 H HA 0.256 4.812 4.556 -0.000 0.000 0.253 121 H C 0.210 175.415 175.328 -0.206 0.000 1.170 121 H CA -0.585 55.325 56.048 -0.231 0.000 0.943 121 H CB -0.113 29.453 29.762 -0.327 0.000 1.849 121 H HN 0.287 nan 8.280 nan 0.000 0.603 122 R N -1.336 119.032 120.500 -0.220 0.000 3.416 122 R HA -0.132 4.208 4.340 -0.000 0.000 0.263 122 R C -1.563 174.577 176.300 -0.267 0.000 1.053 122 R CA 0.593 56.188 56.100 -0.841 0.000 0.705 122 R CB -3.159 26.648 30.300 -0.822 0.000 1.124 122 R HN 0.062 nan 8.270 nan 0.000 0.444 123 V N 1.468 121.577 119.914 0.325 0.000 2.531 123 V HA 0.469 4.589 4.120 -0.000 0.000 0.301 123 V C 0.271 176.650 176.094 0.476 0.000 1.034 123 V CA -0.854 61.694 62.300 0.413 0.000 0.865 123 V CB 1.842 33.863 31.823 0.331 0.000 0.995 123 V HN 0.307 nan 8.190 nan 0.000 0.424 124 L N 4.130 125.545 121.223 0.320 0.000 2.289 124 L HA 0.498 4.837 4.340 -0.000 0.000 0.285 124 L C 1.371 178.376 176.870 0.226 0.000 1.049 124 L CA -0.585 54.362 54.840 0.178 0.000 0.804 124 L CB 1.054 43.124 42.059 0.019 0.000 1.195 124 L HN 0.738 nan 8.230 nan 0.000 0.428 125 H N 4.646 123.807 119.070 0.151 0.000 2.294 125 H HA 0.033 4.589 4.556 -0.000 0.000 0.306 125 H C 0.618 175.932 175.328 -0.022 0.000 1.065 125 H CA 1.423 57.458 56.048 -0.021 0.000 1.343 125 H CB 0.539 30.209 29.762 -0.153 0.000 1.396 125 H HN 0.633 nan 8.280 nan 0.000 0.506 126 R N -0.069 120.565 120.500 0.225 0.000 3.936 126 R HA -0.168 4.172 4.340 -0.000 0.000 0.366 126 R C -0.679 175.690 176.300 0.115 0.000 1.158 126 R CA 0.985 57.163 56.100 0.130 0.000 0.969 126 R CB -1.946 28.405 30.300 0.085 0.000 1.504 126 R HN 0.383 nan 8.270 nan 0.000 0.538 127 D N 0.088 120.673 120.400 0.308 0.000 3.719 127 D HA 0.177 4.817 4.640 -0.000 0.000 0.292 127 D C -0.455 175.959 176.300 0.190 0.000 1.511 127 D CA -0.204 53.908 54.000 0.186 0.000 0.760 127 D CB 0.247 41.072 40.800 0.041 0.000 1.333 127 D HN 0.137 nan 8.370 nan 0.000 0.684 128 L N 1.846 123.074 121.223 0.008 0.000 2.455 128 L HA 0.267 4.607 4.340 -0.000 0.000 0.272 128 L C 0.457 177.147 176.870 -0.300 0.000 1.174 128 L CA 0.672 55.347 54.840 -0.275 0.000 0.869 128 L CB 0.270 42.169 42.059 -0.267 0.000 1.130 128 L HN 0.149 nan 8.230 nan 0.000 0.474 129 K N 1.896 122.066 120.400 -0.383 0.000 2.703 129 K HA 0.295 4.615 4.320 -0.000 0.000 0.285 129 K C -2.826 173.572 176.600 -0.337 0.000 1.014 129 K CA -1.378 54.542 56.287 -0.611 0.000 0.858 129 K CB 0.804 32.921 32.500 -0.639 0.000 1.467 129 K HN -0.102 nan 8.250 nan 0.000 0.383 130 P HA -0.262 nan 4.420 nan 0.000 0.216 130 P C 0.563 177.816 177.300 -0.080 0.000 1.150 130 P CA 1.396 64.435 63.100 -0.102 0.000 0.843 130 P CB 0.092 31.793 31.700 0.002 0.000 0.787 131 Q N -2.176 117.576 119.800 -0.080 0.000 2.403 131 Q HA 0.069 4.409 4.340 -0.000 0.000 0.203 131 Q C 0.563 176.509 176.000 -0.091 0.000 0.932 131 Q CA 0.733 56.498 55.803 -0.064 0.000 0.945 131 Q CB -0.584 28.126 28.738 -0.047 0.000 1.045 131 Q HN 0.243 nan 8.270 nan 0.000 0.511 132 N N 0.402 119.033 118.700 -0.114 0.000 2.235 132 N HA 0.319 5.059 4.740 -0.000 0.000 0.231 132 N C -0.975 174.457 175.510 -0.131 0.000 1.177 132 N CA 0.048 53.032 53.050 -0.110 0.000 0.874 132 N CB 0.782 39.214 38.487 -0.091 0.000 1.097 132 N HN 0.174 nan 8.380 nan 0.000 0.518 133 L N 0.994 122.135 121.223 -0.137 0.000 2.386 133 L HA 0.557 4.897 4.340 -0.000 0.000 0.271 133 L C -0.717 176.066 176.870 -0.145 0.000 0.993 133 L CA -0.692 54.059 54.840 -0.148 0.000 0.819 133 L CB 2.418 44.377 42.059 -0.167 0.000 1.294 133 L HN -0.280 nan 8.230 nan 0.000 0.414 134 L N 4.541 125.672 121.223 -0.155 0.000 2.346 134 L HA 0.643 4.983 4.340 -0.000 0.000 0.276 134 L C -0.245 176.512 176.870 -0.188 0.000 1.006 134 L CA -0.725 54.017 54.840 -0.162 0.000 0.817 134 L CB 2.104 44.063 42.059 -0.166 0.000 1.272 134 L HN 0.565 nan 8.230 nan 0.000 0.421 135 I N 0.133 120.592 120.570 -0.186 0.000 2.707 135 I HA 0.627 4.797 4.170 -0.000 0.000 0.309 135 I C -0.758 175.311 176.117 -0.080 0.000 1.001 135 I CA -0.642 60.538 61.300 -0.201 0.000 1.129 135 I CB 1.979 39.815 38.000 -0.274 0.000 1.308 135 I HN 0.624 nan 8.210 nan 0.000 0.466 136 N N 0.647 119.314 118.700 -0.056 0.000 2.457 136 N HA 0.265 5.005 4.740 -0.000 0.000 0.290 136 N C 0.429 175.924 175.510 -0.025 0.000 1.232 136 N CA -0.439 52.609 53.050 -0.003 0.000 0.852 136 N CB 1.002 39.487 38.487 -0.005 0.000 1.313 136 N HN 0.735 nan 8.380 nan 0.000 0.522 137 T N -3.479 111.036 114.554 -0.065 0.000 3.320 137 T HA 0.030 4.380 4.350 -0.000 0.000 0.258 137 T C 0.244 174.914 174.700 -0.051 0.000 1.176 137 T CA 0.738 62.771 62.100 -0.112 0.000 1.037 137 T CB -0.588 68.181 68.868 -0.166 0.000 0.958 137 T HN 0.657 nan 8.240 nan 0.000 0.545 138 E N 0.037 120.223 120.200 -0.022 0.000 2.526 138 E HA 0.356 4.706 4.350 -0.000 0.000 0.208 138 E C 1.224 177.834 176.600 0.017 0.000 0.997 138 E CA 0.058 56.454 56.400 -0.007 0.000 0.961 138 E CB 0.612 30.308 29.700 -0.006 0.000 1.030 138 E HN 0.597 nan 8.360 nan 0.000 0.483 139 G N 1.399 110.223 108.800 0.040 0.000 2.141 139 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.164 139 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.164 139 G C -0.002 174.988 174.900 0.149 0.000 1.009 139 G CA -0.081 45.083 45.100 0.106 0.000 0.677 139 G HN 0.362 nan 8.290 nan 0.000 0.508 140 A N -0.264 122.592 122.820 0.059 0.000 2.337 140 A HA 0.904 5.224 4.320 -0.000 0.000 0.329 140 A C -0.241 177.260 177.584 -0.138 0.000 1.146 140 A CA -0.531 51.503 52.037 -0.006 0.000 0.800 140 A CB 1.520 20.503 19.000 -0.029 0.000 1.220 140 A HN 1.197 nan 8.150 nan 0.000 0.472 141 I N 0.707 121.150 120.570 -0.213 0.000 2.740 141 I HA 0.610 4.780 4.170 -0.000 0.000 0.303 141 I C -0.761 175.246 176.117 -0.183 0.000 1.044 141 I CA -0.751 60.352 61.300 -0.329 0.000 1.064 141 I CB 1.874 39.505 38.000 -0.614 0.000 1.249 141 I HN 0.679 nan 8.210 nan 0.000 0.433 142 K N 6.569 126.873 120.400 -0.159 0.000 2.501 142 K HA 0.499 4.819 4.320 -0.000 0.000 0.252 142 K C -1.413 175.151 176.600 -0.060 0.000 0.934 142 K CA -0.715 55.525 56.287 -0.078 0.000 0.797 142 K CB 2.345 34.818 32.500 -0.047 0.000 1.270 142 K HN 0.495 nan 8.250 nan 0.000 0.431 143 L N 2.098 123.320 121.223 -0.003 0.000 2.461 143 L HA 0.459 4.799 4.340 -0.000 0.000 0.272 143 L C 0.360 177.324 176.870 0.157 0.000 1.197 143 L CA 0.067 54.916 54.840 0.016 0.000 0.836 143 L CB 0.666 42.763 42.059 0.063 0.000 1.105 143 L HN 0.807 nan 8.230 nan 0.000 0.477 144 A N 1.133 124.012 122.820 0.098 0.000 2.535 144 A HA 0.492 4.812 4.320 -0.000 0.000 0.296 144 A C -0.767 176.892 177.584 0.126 0.000 1.248 144 A CA -0.373 51.756 52.037 0.152 0.000 0.686 144 A CB 0.906 19.888 19.000 -0.029 0.000 1.315 144 A HN 0.713 nan 8.150 nan 0.000 0.460 145 D N -1.507 118.930 120.400 0.062 0.000 3.142 145 D HA -0.164 4.476 4.640 -0.000 0.000 0.221 145 D C -0.567 175.672 176.300 -0.102 0.000 1.193 145 D CA 0.718 54.720 54.000 0.004 0.000 0.900 145 D CB -1.211 39.562 40.800 -0.047 0.000 0.886 145 D HN 0.441 nan 8.370 nan 0.000 0.399 146 F N 0.411 120.336 119.950 -0.041 0.000 2.692 146 F HA 0.315 4.842 4.527 -0.000 0.000 0.303 146 F C 2.381 178.116 175.800 -0.108 0.000 1.114 146 F CA 0.324 58.247 58.000 -0.129 0.000 1.361 146 F CB 0.232 39.230 39.000 -0.003 0.000 1.063 146 F HN 0.384 nan 8.300 nan 0.000 0.550 147 G N 0.058 108.877 108.800 0.031 0.000 2.503 147 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.221 147 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.221 147 G C 1.342 176.236 174.900 -0.011 0.000 1.131 147 G CA 0.687 45.803 45.100 0.027 0.000 0.756 147 G HN 0.298 nan 8.290 nan 0.000 0.572 148 L N 0.689 121.856 121.223 -0.093 0.000 2.928 148 L HA 0.715 5.055 4.340 -0.000 0.000 0.246 148 L C 1.083 177.908 176.870 -0.075 0.000 1.239 148 L CA -0.811 53.987 54.840 -0.071 0.000 1.035 148 L CB -0.354 41.657 42.059 -0.080 0.000 1.360 148 L HN 0.223 nan 8.230 nan 0.000 0.529 149 A N 0.657 123.445 122.820 -0.053 0.000 2.248 149 A HA 0.887 5.207 4.320 -0.000 0.000 0.316 149 A C -0.158 177.447 177.584 0.035 0.000 1.101 149 A CA -0.512 51.525 52.037 -0.000 0.000 0.875 149 A CB 0.756 19.831 19.000 0.126 0.000 1.207 149 A HN 0.456 nan 8.150 nan 0.000 0.504 150 R N -0.919 119.607 120.500 0.043 0.000 2.629 150 R HA 0.652 4.992 4.340 -0.000 0.000 0.266 150 R C -0.932 175.372 176.300 0.007 0.000 1.051 150 R CA -0.083 56.008 56.100 -0.015 0.000 0.895 150 R CB 1.161 31.389 30.300 -0.120 0.000 1.246 150 R HN 1.158 nan 8.270 nan 0.000 0.459 151 A N 3.273 126.082 122.820 -0.018 0.000 2.366 151 A HA 0.544 4.864 4.320 -0.000 0.000 0.272 151 A C -0.392 177.180 177.584 -0.021 0.000 1.135 151 A CA -0.592 51.441 52.037 -0.006 0.000 0.804 151 A CB -0.173 18.799 19.000 -0.047 0.000 1.064 151 A HN 0.603 nan 8.150 nan 0.000 0.499 152 F N 1.503 121.381 119.950 -0.120 0.000 2.518 152 F HA 0.916 5.443 4.527 -0.000 0.000 0.338 152 F C 0.476 176.278 175.800 0.003 0.000 1.065 152 F CA -0.577 57.364 58.000 -0.097 0.000 1.012 152 F CB 0.857 39.810 39.000 -0.079 0.000 1.297 152 F HN 0.699 nan 8.300 nan 0.000 0.489 153 G N -0.487 108.454 108.800 0.236 0.000 3.015 153 G HA2 0.636 4.596 3.960 -0.000 0.000 0.281 153 G HA3 0.636 4.596 3.960 -0.000 0.000 0.281 153 G C -2.182 172.806 174.900 0.147 0.000 1.386 153 G CA -1.107 44.030 45.100 0.062 0.000 0.959 153 G HN 0.734 nan 8.290 nan 0.000 0.522 154 V N 2.159 122.107 119.914 0.057 0.000 2.567 154 V HA 0.472 4.592 4.120 -0.000 0.000 0.298 154 V C -1.788 174.315 176.094 0.015 0.000 1.047 154 V CA -0.843 61.492 62.300 0.059 0.000 0.880 154 V CB 1.552 33.400 31.823 0.042 0.000 1.009 154 V HN 0.883 nan 8.190 nan 0.000 0.429 155 P HA 0.600 nan 4.420 nan 0.000 0.281 155 P C -0.372 176.922 177.300 -0.010 0.000 1.281 155 P CA -0.390 62.703 63.100 -0.011 0.000 0.811 155 P CB 1.342 32.996 31.700 -0.076 0.000 1.154 156 V N -1.288 118.609 119.914 -0.029 0.000 3.083 156 V HA 0.457 4.577 4.120 -0.000 0.000 0.306 156 V C 0.266 176.268 176.094 -0.154 0.000 1.077 156 V CA -0.640 61.664 62.300 0.008 0.000 1.073 156 V CB 0.406 32.258 31.823 0.049 0.000 1.081 156 V HN 0.486 nan 8.190 nan 0.000 0.474 157 R N 1.170 121.511 120.500 -0.264 0.000 2.782 157 R HA 0.487 4.827 4.340 -0.000 0.000 0.258 157 R C -0.175 175.792 176.300 -0.555 0.000 1.055 157 R CA -0.720 55.256 56.100 -0.206 0.000 1.065 157 R CB 1.309 31.521 30.300 -0.147 0.000 1.172 157 R HN 0.835 nan 8.270 nan 0.000 0.510 158 T N 2.048 116.462 114.554 -0.234 0.000 2.908 158 T HA 0.069 4.419 4.350 -0.000 0.000 0.301 158 T C -0.554 173.892 174.700 -0.423 0.000 1.019 158 T CA 0.770 62.638 62.100 -0.387 0.000 1.152 158 T CB -0.080 68.607 68.868 -0.302 0.000 0.966 158 T HN 0.181 nan 8.240 nan 0.000 0.540 162 E N 2.841 123.069 120.200 0.047 0.000 1.954 162 E HA 0.295 4.645 4.350 -0.000 0.000 0.272 162 E C -0.567 175.982 176.600 -0.084 0.000 1.170 162 E CA 0.327 56.696 56.400 -0.052 0.000 1.101 162 E CB 0.412 30.146 29.700 0.056 0.000 1.076 162 E HN 0.184 nan 8.360 nan 0.000 0.449 163 V N 1.715 121.515 119.914 -0.189 0.000 3.007 163 V HA 0.529 4.649 4.120 -0.000 0.000 0.311 163 V C -0.992 175.018 176.094 -0.140 0.000 1.120 163 V CA -0.897 61.325 62.300 -0.129 0.000 0.980 163 V CB 2.046 33.803 31.823 -0.110 0.000 1.033 163 V HN 0.299 nan 8.190 nan 0.000 0.429 164 V N 2.812 122.690 119.914 -0.060 0.000 3.447 164 V HA -0.153 3.967 4.120 -0.000 0.000 0.494 164 V C 0.094 176.202 176.094 0.023 0.000 0.682 164 V CA 0.600 62.900 62.300 -0.000 0.000 2.042 164 V CB -1.348 30.478 31.823 0.006 0.000 2.480 164 V HN 1.111 nan 8.190 nan 0.000 0.505 165 T N 5.504 120.108 114.554 0.083 0.000 2.901 165 T HA 0.316 4.665 4.350 -0.000 0.000 0.301 165 T C 1.053 175.828 174.700 0.125 0.000 1.012 165 T CA 0.349 62.496 62.100 0.079 0.000 1.135 165 T CB 1.123 70.062 68.868 0.117 0.000 0.936 165 T HN 0.791 nan 8.240 nan 0.000 0.539 166 L N 3.033 124.263 121.223 0.012 0.000 2.021 166 L HA -0.128 4.212 4.340 -0.000 0.000 0.215 166 L C 1.898 178.890 176.870 0.204 0.000 1.074 166 L CA 2.016 56.889 54.840 0.054 0.000 0.760 166 L CB -0.521 41.538 42.059 -0.000 0.000 0.889 166 L HN 0.743 nan 8.230 nan 0.000 0.433 167 W N -0.973 120.273 121.300 -0.089 0.000 2.350 167 W HA -0.174 4.485 4.660 -0.000 0.000 0.289 167 W C 1.780 178.094 176.519 -0.341 0.000 1.215 167 W CA 0.819 57.984 57.345 -0.301 0.000 1.236 167 W CB -1.063 28.031 29.460 -0.610 0.000 1.130 167 W HN 0.285 nan 8.180 nan 0.000 0.541 168 Y N -0.856 119.679 120.300 0.392 0.000 2.658 168 Y HA 0.299 4.849 4.550 0.000 0.000 0.276 168 Y C 1.123 177.246 175.900 0.372 0.000 1.167 168 Y CA -0.577 57.746 58.100 0.372 0.000 1.230 168 Y CB -0.479 38.132 38.460 0.251 0.000 1.144 168 Y HN -0.339 nan 8.280 nan 0.000 0.529 169 R N 1.386 122.078 120.500 0.320 0.000 2.459 169 R HA 0.684 5.024 4.340 -0.000 0.000 0.281 169 R C 0.048 176.201 176.300 -0.244 0.000 1.050 169 R CA -0.283 55.858 56.100 0.069 0.000 1.055 169 R CB 0.700 30.987 30.300 -0.021 0.000 1.045 169 R HN 0.270 nan 8.270 nan 0.000 0.495 170 A N 4.498 127.009 122.820 -0.516 0.000 2.257 170 A HA 0.381 4.701 4.320 -0.000 0.000 0.289 170 A C -1.807 175.303 177.584 -0.791 0.000 1.095 170 A CA -1.428 49.865 52.037 -1.239 0.000 0.836 170 A CB 0.306 18.865 19.000 -0.736 0.000 1.111 170 A HN 0.712 nan 8.150 nan 0.000 0.497 171 P HA -0.112 nan 4.420 nan 0.000 0.225 171 P C 0.798 178.175 177.300 0.128 0.000 1.156 171 P CA 1.177 64.149 63.100 -0.214 0.000 0.787 171 P CB 0.162 31.893 31.700 0.052 0.000 0.802 172 E N 0.363 120.631 120.200 0.113 0.000 2.216 172 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 172 E C 2.099 178.786 176.600 0.144 0.000 0.988 172 E CA 0.635 57.221 56.400 0.310 0.000 0.834 172 E CB -0.998 28.896 29.700 0.324 0.000 0.772 172 E HN 0.291 nan 8.360 nan 0.000 0.479 173 I N 1.151 121.707 120.570 -0.023 0.000 2.235 173 I HA -0.195 3.975 4.170 -0.000 0.000 0.241 173 I C 2.661 178.770 176.117 -0.012 0.000 1.085 173 I CA 0.641 61.888 61.300 -0.088 0.000 1.378 173 I CB -0.191 37.633 38.000 -0.293 0.000 1.076 173 I HN 0.007 nan 8.210 nan 0.000 0.415 174 L N 0.177 121.372 121.223 -0.046 0.000 2.081 174 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 174 L C 2.152 179.083 176.870 0.101 0.000 1.080 174 L CA 1.410 56.250 54.840 0.000 0.000 0.754 174 L CB -0.497 41.525 42.059 -0.062 0.000 0.893 174 L HN 0.302 nan 8.230 nan 0.000 0.433 175 L N -0.434 120.872 121.223 0.138 0.000 2.612 175 L HA 0.156 4.496 4.340 -0.000 0.000 0.230 175 L C 1.279 178.239 176.870 0.150 0.000 1.140 175 L CA 0.491 55.436 54.840 0.174 0.000 0.896 175 L CB -0.128 42.035 42.059 0.173 0.000 1.065 175 L HN 0.386 nan 8.230 nan 0.000 0.447 176 G N -0.254 108.652 108.800 0.176 0.000 2.198 176 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.257 176 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.257 176 G C 0.435 175.407 174.900 0.121 0.000 1.042 176 G CA 0.177 45.377 45.100 0.168 0.000 0.791 176 G HN 0.419 nan 8.290 nan 0.000 0.502 177 C N -0.524 118.867 119.300 0.150 0.000 2.745 177 C HA 0.497 4.957 4.460 -0.000 0.000 0.387 177 C C 2.334 177.358 174.990 0.056 0.000 1.312 177 C CA 0.860 59.948 59.018 0.117 0.000 2.204 177 C CB 0.782 28.639 27.740 0.195 0.000 2.686 177 C HN 0.700 nan 8.230 nan 0.000 0.705 178 K N 0.844 121.197 120.400 -0.077 0.000 2.217 178 K HA 0.013 4.333 4.320 -0.000 0.000 0.202 178 K C -0.572 175.685 176.600 -0.571 0.000 1.051 178 K CA 1.337 57.389 56.287 -0.391 0.000 0.952 178 K CB -0.015 32.112 32.500 -0.622 0.000 0.736 178 K HN 0.767 nan 8.250 nan 0.000 0.453 179 Y N -0.469 119.868 120.300 0.062 0.000 2.457 179 Y HA 0.305 4.855 4.550 0.000 0.000 0.343 179 Y C -0.901 175.068 175.900 0.115 0.000 0.994 179 Y CA -1.404 56.688 58.100 -0.014 0.000 1.031 179 Y CB 1.603 40.031 38.460 -0.053 0.000 1.246 179 Y HN 0.001 nan 8.280 nan 0.000 0.449 180 Y N -0.942 119.466 120.300 0.180 0.000 2.588 180 Y HA 0.890 5.440 4.550 -0.000 0.000 0.343 180 Y C -0.661 175.296 175.900 0.095 0.000 1.065 180 Y CA -1.038 57.139 58.100 0.128 0.000 1.038 180 Y CB 1.970 40.492 38.460 0.104 0.000 1.297 180 Y HN 0.579 nan 8.280 nan 0.000 0.467 181 S N -0.582 115.216 115.700 0.163 0.000 3.341 181 S HA 0.274 4.743 4.470 -0.000 0.000 0.326 181 S C 1.028 175.577 174.600 -0.085 0.000 1.178 181 S CA 0.027 58.175 58.200 -0.086 0.000 1.002 181 S CB 0.453 63.563 63.200 -0.150 0.000 1.385 181 S HN 1.175 nan 8.310 nan 0.000 0.710 182 T N 1.248 115.618 114.554 -0.307 0.000 2.653 182 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 182 T C 1.881 176.609 174.700 0.047 0.000 1.035 182 T CA 2.259 64.187 62.100 -0.286 0.000 1.154 182 T CB -1.390 67.286 68.868 -0.320 0.000 0.862 182 T HN 0.929 nan 8.240 nan 0.000 0.441 183 A N 1.835 124.698 122.820 0.071 0.000 2.054 183 A HA -0.101 4.219 4.320 -0.000 0.000 0.223 183 A C 2.781 180.480 177.584 0.192 0.000 1.169 183 A CA 2.639 54.759 52.037 0.137 0.000 0.655 183 A CB -1.429 17.634 19.000 0.106 0.000 0.812 183 A HN 1.141 nan 8.150 nan 0.000 0.462 184 V N -2.220 117.799 119.914 0.175 0.000 2.490 184 V HA -0.210 3.910 4.120 -0.000 0.000 0.250 184 V C 1.722 177.953 176.094 0.229 0.000 1.061 184 V CA 2.262 64.667 62.300 0.175 0.000 1.064 184 V CB -0.832 31.044 31.823 0.087 0.000 0.670 184 V HN 0.433 nan 8.190 nan 0.000 0.461 185 D N 0.457 120.997 120.400 0.234 0.000 2.183 185 D HA -0.016 4.624 4.640 -0.000 0.000 0.203 185 D C 2.248 178.665 176.300 0.196 0.000 0.969 185 D CA 1.323 55.459 54.000 0.227 0.000 0.842 185 D CB 0.014 41.002 40.800 0.312 0.000 0.957 185 D HN 0.432 nan 8.370 nan 0.000 0.484 186 I N 0.234 120.936 120.570 0.219 0.000 2.193 186 I HA -0.208 3.962 4.170 -0.000 0.000 0.240 186 I C 2.492 178.728 176.117 0.199 0.000 1.084 186 I CA 0.642 62.044 61.300 0.170 0.000 1.365 186 I CB -0.801 37.296 38.000 0.162 0.000 1.064 186 I HN 0.246 nan 8.210 nan 0.000 0.410 187 W N 2.362 123.719 121.300 0.095 0.000 2.274 187 W HA -0.326 4.333 4.660 -0.000 0.000 0.314 187 W C 2.555 179.165 176.519 0.152 0.000 1.254 187 W CA 2.313 59.727 57.345 0.114 0.000 1.265 187 W CB -0.262 29.258 29.460 0.100 0.000 1.141 187 W HN 0.139 nan 8.180 nan 0.000 0.505 188 S N 0.879 116.793 115.700 0.356 0.000 2.345 188 S HA -0.164 4.306 4.470 -0.000 0.000 0.220 188 S C 1.960 176.637 174.600 0.129 0.000 1.031 188 S CA 1.420 59.787 58.200 0.279 0.000 0.996 188 S CB -0.888 62.439 63.200 0.212 0.000 0.882 188 S HN 0.235 nan 8.310 nan 0.000 0.445 189 L N 1.197 122.466 121.223 0.075 0.000 2.043 189 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 189 L C 2.739 179.657 176.870 0.080 0.000 1.075 189 L CA 1.366 56.233 54.840 0.045 0.000 0.752 189 L CB -1.328 40.741 42.059 0.017 0.000 0.891 189 L HN 0.459 nan 8.230 nan 0.000 0.432 190 G N -0.693 108.126 108.800 0.032 0.000 2.476 190 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 190 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 190 G C 1.622 176.505 174.900 -0.029 0.000 1.164 190 G CA 1.060 46.164 45.100 0.007 0.000 0.768 190 G HN 0.427 nan 8.290 nan 0.000 0.560 191 C N 0.328 119.577 119.300 -0.086 0.000 2.432 191 C HA 0.059 4.519 4.460 -0.000 0.000 0.277 191 C C 2.829 177.863 174.990 0.074 0.000 1.249 191 C CA 0.447 59.429 59.018 -0.059 0.000 1.725 191 C CB -1.025 26.798 27.740 0.139 0.000 2.028 191 C HN 0.467 nan 8.230 nan 0.000 0.477 192 I N 0.293 120.960 120.570 0.161 0.000 2.286 192 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 192 I C 2.454 178.662 176.117 0.151 0.000 1.115 192 I CA 1.586 62.973 61.300 0.144 0.000 1.392 192 I CB -0.550 37.483 38.000 0.055 0.000 1.065 192 I HN 0.291 nan 8.210 nan 0.000 0.418 193 F N 2.258 122.204 119.950 -0.008 0.000 2.046 193 F HA -0.246 4.281 4.527 -0.000 0.000 0.297 193 F C 2.511 178.281 175.800 -0.050 0.000 1.123 193 F CA 1.451 59.443 58.000 -0.014 0.000 1.199 193 F CB -0.863 38.108 39.000 -0.049 0.000 0.972 193 F HN 0.016 nan 8.300 nan 0.000 0.474 194 A N -0.127 122.484 122.820 -0.348 0.000 1.948 194 A HA -0.280 4.040 4.320 -0.000 0.000 0.220 194 A C 2.281 179.672 177.584 -0.322 0.000 1.177 194 A CA 1.946 53.695 52.037 -0.481 0.000 0.636 194 A CB -1.145 17.605 19.000 -0.417 0.000 0.815 194 A HN 0.620 nan 8.150 nan 0.000 0.449 195 E N -0.904 119.192 120.200 -0.173 0.000 2.110 195 E HA -0.161 4.188 4.350 -0.000 0.000 0.193 195 E C 2.001 178.567 176.600 -0.057 0.000 0.988 195 E CA 1.166 57.509 56.400 -0.095 0.000 0.804 195 E CB -0.171 29.545 29.700 0.027 0.000 0.745 195 E HN 0.680 nan 8.360 nan 0.000 0.458 196 M N -0.234 119.359 119.600 -0.013 0.000 2.296 196 M HA -0.145 4.335 4.480 -0.000 0.000 0.265 196 M C 2.066 178.343 176.300 -0.038 0.000 1.064 196 M CA 0.795 56.122 55.300 0.045 0.000 1.109 196 M CB 0.243 32.944 32.600 0.170 0.000 1.396 196 M HN 0.069 nan 8.290 nan 0.000 0.430 197 V N -0.491 119.333 119.914 -0.151 0.000 2.548 197 V HA -0.159 3.961 4.120 -0.000 0.000 0.249 197 V C 2.118 178.124 176.094 -0.147 0.000 1.055 197 V CA 2.070 64.263 62.300 -0.178 0.000 1.065 197 V CB -0.725 30.903 31.823 -0.325 0.000 0.681 197 V HN 0.639 nan 8.190 nan 0.000 0.462 198 T N -3.621 110.839 114.554 -0.157 0.000 3.091 198 T HA 0.211 4.560 4.350 -0.000 0.000 0.277 198 T C 0.835 175.467 174.700 -0.114 0.000 0.996 198 T CA -0.225 61.792 62.100 -0.138 0.000 0.897 198 T CB 0.056 68.823 68.868 -0.169 0.000 1.109 198 T HN 0.376 nan 8.240 nan 0.000 0.534 199 R N 1.026 121.471 120.500 -0.091 0.000 3.847 199 R HA -0.200 4.140 4.340 -0.000 0.000 0.304 199 R C -0.172 176.085 176.300 -0.071 0.000 1.203 199 R CA 1.340 57.400 56.100 -0.067 0.000 0.835 199 R CB -2.025 28.232 30.300 -0.071 0.000 1.253 199 R HN 0.813 nan 8.270 nan 0.000 0.516 200 R N -1.409 119.028 120.500 -0.105 0.000 2.604 200 R HA 0.716 5.056 4.340 -0.000 0.000 0.281 200 R C -0.776 175.407 176.300 -0.194 0.000 1.020 200 R CA -0.508 55.513 56.100 -0.132 0.000 0.899 200 R CB 1.607 31.818 30.300 -0.148 0.000 1.205 200 R HN 0.060 nan 8.270 nan 0.000 0.450 201 A N 3.564 126.241 122.820 -0.238 0.000 2.561 201 A HA 0.018 4.338 4.320 -0.000 0.000 0.251 201 A C 1.172 178.471 177.584 -0.475 0.000 1.062 201 A CA -0.459 51.367 52.037 -0.352 0.000 0.761 201 A CB 0.032 18.671 19.000 -0.601 0.000 0.986 201 A HN 0.814 nan 8.150 nan 0.000 0.510 202 L N 2.999 123.929 121.223 -0.489 0.000 2.010 202 L HA -0.144 4.196 4.340 -0.000 0.000 0.219 202 L C 0.519 176.928 176.870 -0.770 0.000 1.077 202 L CA 2.246 56.647 54.840 -0.731 0.000 0.773 202 L CB -0.460 40.995 42.059 -1.008 0.000 0.892 202 L HN 0.677 nan 8.230 nan 0.000 0.436 203 F N 0.148 119.860 119.950 -0.397 0.000 2.584 203 F HA 0.359 4.886 4.527 -0.000 0.000 0.328 203 F C -2.134 173.311 175.800 -0.593 0.000 1.407 203 F CA -2.751 55.028 58.000 -0.368 0.000 1.145 203 F CB 0.020 38.909 39.000 -0.186 0.000 1.440 203 F HN 0.047 nan 8.300 nan 0.000 0.580 204 P HA 0.166 nan 4.420 nan 0.000 0.252 204 P C 0.506 177.475 177.300 -0.552 0.000 1.727 204 P CA 0.394 62.509 63.100 -1.641 0.000 1.134 204 P CB 0.682 31.459 31.700 -1.538 0.000 1.876 205 G N 2.646 111.395 108.800 -0.086 0.000 2.476 205 G HA2 0.261 4.221 3.960 -0.000 0.000 0.286 205 G HA3 0.261 4.221 3.960 -0.000 0.000 0.286 205 G C 0.215 175.287 174.900 0.288 0.000 1.177 205 G CA -0.585 44.579 45.100 0.106 0.000 0.870 205 G HN 0.330 nan 8.290 nan 0.000 0.528 206 D N -2.033 118.448 120.400 0.135 0.000 2.388 206 D HA 0.279 4.919 4.640 -0.000 0.000 0.221 206 D C 0.551 176.876 176.300 0.040 0.000 1.133 206 D CA 0.095 54.162 54.000 0.112 0.000 0.831 206 D CB 0.320 41.164 40.800 0.073 0.000 0.962 206 D HN 0.507 nan 8.370 nan 0.000 0.502 207 S N -1.919 113.795 115.700 0.023 0.000 2.633 207 S HA 0.148 4.618 4.470 -0.000 0.000 0.271 207 S C 0.336 174.912 174.600 -0.040 0.000 1.112 207 S CA -0.976 57.213 58.200 -0.019 0.000 0.828 207 S CB 0.866 64.037 63.200 -0.048 0.000 1.086 207 S HN -0.110 nan 8.310 nan 0.000 0.461 208 E N 0.148 120.324 120.200 -0.040 0.000 2.097 208 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 208 E C 1.610 178.151 176.600 -0.098 0.000 1.000 208 E CA 1.863 58.235 56.400 -0.046 0.000 0.804 208 E CB -0.256 29.438 29.700 -0.010 0.000 0.740 208 E HN 0.598 nan 8.360 nan 0.000 0.454 209 I N 0.612 121.095 120.570 -0.145 0.000 2.716 209 I HA -0.149 4.020 4.170 -0.000 0.000 0.259 209 I C 1.745 177.592 176.117 -0.451 0.000 1.172 209 I CA 1.104 62.236 61.300 -0.280 0.000 1.478 209 I CB 0.197 38.016 38.000 -0.302 0.000 1.104 209 I HN -0.066 nan 8.210 nan 0.000 0.439 210 D N -0.304 119.915 120.400 -0.303 0.000 2.149 210 D HA -0.241 4.399 4.640 -0.000 0.000 0.201 210 D C 2.123 178.351 176.300 -0.119 0.000 0.972 210 D CA 0.967 54.838 54.000 -0.215 0.000 0.835 210 D CB 0.073 40.797 40.800 -0.126 0.000 0.966 210 D HN 0.330 nan 8.370 nan 0.000 0.476 211 Q N 0.071 119.804 119.800 -0.112 0.000 2.050 211 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 211 Q C 2.154 178.016 176.000 -0.229 0.000 0.980 211 Q CA 1.293 57.032 55.803 -0.107 0.000 0.840 211 Q CB -0.460 28.246 28.738 -0.053 0.000 0.898 211 Q HN 0.373 nan 8.270 nan 0.000 0.424 212 L N -0.614 120.447 121.223 -0.269 0.000 2.079 212 L HA -0.173 4.166 4.340 -0.000 0.000 0.210 212 L C 1.950 178.484 176.870 -0.559 0.000 1.081 212 L CA 0.961 55.481 54.840 -0.533 0.000 0.752 212 L CB -0.358 41.423 42.059 -0.462 0.000 0.896 212 L HN 0.286 nan 8.230 nan 0.000 0.433 213 F N -0.106 119.567 119.950 -0.462 0.000 2.367 213 F HA -0.075 4.451 4.527 -0.000 0.000 0.298 213 F C 2.602 178.190 175.800 -0.352 0.000 1.094 213 F CA 0.775 58.608 58.000 -0.278 0.000 1.409 213 F CB -0.621 38.324 39.000 -0.091 0.000 1.064 213 F HN -0.048 nan 8.300 nan 0.000 0.528 214 R N 0.041 120.458 120.500 -0.139 0.000 2.075 214 R HA -0.076 4.264 4.340 -0.000 0.000 0.232 214 R C 2.197 178.334 176.300 -0.271 0.000 1.126 214 R CA 1.365 57.365 56.100 -0.167 0.000 0.963 214 R CB -0.435 29.819 30.300 -0.077 0.000 0.858 214 R HN 0.238 nan 8.270 nan 0.000 0.435 215 I N -0.039 120.220 120.570 -0.518 0.000 2.179 215 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 215 I C 1.738 177.843 176.117 -0.021 0.000 1.088 215 I CA 1.100 62.010 61.300 -0.650 0.000 1.357 215 I CB -0.330 37.331 38.000 -0.566 0.000 1.051 215 I HN 0.009 nan 8.210 nan 0.000 0.409 216 F N 1.540 121.466 119.950 -0.040 0.000 2.043 216 F HA -0.201 4.326 4.527 -0.000 0.000 0.297 216 F C 2.672 178.463 175.800 -0.014 0.000 1.121 216 F CA 1.365 59.419 58.000 0.090 0.000 1.199 216 F CB -1.256 37.805 39.000 0.102 0.000 0.968 216 F HN 0.003 nan 8.300 nan 0.000 0.478 217 R N -0.760 119.639 120.500 -0.168 0.000 2.249 217 R HA -0.123 4.217 4.340 -0.000 0.000 0.230 217 R C 1.643 177.859 176.300 -0.139 0.000 1.121 217 R CA 1.586 57.415 56.100 -0.452 0.000 0.997 217 R CB -0.703 29.145 30.300 -0.754 0.000 0.867 217 R HN 0.300 nan 8.270 nan 0.000 0.465 218 T N -0.245 114.307 114.554 -0.003 0.000 2.990 218 T HA 0.212 4.562 4.350 -0.000 0.000 0.249 218 T C 1.454 176.181 174.700 0.046 0.000 1.039 218 T CA 0.211 62.322 62.100 0.018 0.000 1.036 218 T CB 0.463 69.412 68.868 0.134 0.000 0.994 218 T HN 0.092 nan 8.240 nan 0.000 0.489 219 L N 0.420 121.739 121.223 0.160 0.000 2.858 219 L HA 0.426 4.766 4.340 -0.000 0.000 0.251 219 L C 0.864 177.939 176.870 0.341 0.000 1.149 219 L CA -0.317 54.655 54.840 0.221 0.000 0.955 219 L CB 0.305 42.457 42.059 0.155 0.000 1.289 219 L HN 0.350 nan 8.230 nan 0.000 0.542 220 G N 1.062 110.052 108.800 0.317 0.000 3.153 220 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.686 220 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.686 220 G C -0.084 174.954 174.900 0.230 0.000 0.995 220 G CA -0.605 44.659 45.100 0.273 0.000 0.783 220 G HN -0.022 nan 8.290 nan 0.000 0.551 221 T N 5.546 120.126 114.554 0.043 0.000 2.750 221 T HA 0.308 4.658 4.350 -0.000 0.000 0.277 221 T C -1.038 173.472 174.700 -0.317 0.000 0.996 221 T CA 0.758 62.629 62.100 -0.381 0.000 1.195 221 T CB 0.512 69.160 68.868 -0.366 0.000 0.963 221 T HN 0.642 nan 8.240 nan 0.000 0.516 222 P HA 0.192 nan 4.420 nan 0.000 0.271 222 P C -0.690 176.479 177.300 -0.219 0.000 1.216 222 P CA -0.347 62.508 63.100 -0.407 0.000 0.771 222 P CB 0.770 32.102 31.700 -0.613 0.000 0.864 223 D N 1.007 121.337 120.400 -0.117 0.000 2.654 223 D HA 0.165 4.805 4.640 -0.000 0.000 0.255 223 D C 0.808 177.066 176.300 -0.071 0.000 1.101 223 D CA -0.615 53.325 54.000 -0.099 0.000 1.116 223 D CB 0.400 41.167 40.800 -0.055 0.000 1.348 223 D HN 0.114 nan 8.370 nan 0.000 0.609 224 E N -0.602 119.552 120.200 -0.077 0.000 2.347 224 E HA -0.014 4.336 4.350 -0.000 0.000 0.196 224 E C 1.922 178.536 176.600 0.023 0.000 1.008 224 E CA 0.431 56.800 56.400 -0.052 0.000 0.852 224 E CB 0.020 29.679 29.700 -0.067 0.000 0.783 224 E HN 0.367 nan 8.360 nan 0.000 0.505 225 V N 0.494 120.428 119.914 0.034 0.000 2.273 225 V HA -0.154 3.966 4.120 -0.000 0.000 0.242 225 V C 2.415 178.581 176.094 0.119 0.000 1.035 225 V CA 1.332 63.671 62.300 0.065 0.000 1.013 225 V CB -0.712 31.143 31.823 0.054 0.000 0.652 225 V HN 0.101 nan 8.190 nan 0.000 0.452 226 V N -1.182 118.812 119.914 0.133 0.000 2.295 226 V HA -0.150 3.970 4.120 -0.000 0.000 0.246 226 V C 0.743 177.032 176.094 0.324 0.000 1.049 226 V CA 1.680 64.099 62.300 0.198 0.000 1.024 226 V CB 0.081 32.013 31.823 0.181 0.000 0.648 226 V HN 0.748 nan 8.190 nan 0.000 0.447 227 W N 2.462 123.795 121.300 0.055 0.000 2.423 227 W HA 0.508 5.168 4.660 -0.000 0.000 0.286 227 W C -2.987 173.540 176.519 0.014 0.000 1.001 227 W CA -3.632 53.758 57.345 0.075 0.000 1.643 227 W CB 0.144 29.643 29.460 0.066 0.000 1.593 227 W HN 0.153 nan 8.180 nan 0.000 0.403 228 P HA 0.112 nan 4.420 nan 0.000 0.257 228 P C 0.912 178.232 177.300 0.034 0.000 1.162 228 P CA 2.862 66.032 63.100 0.117 0.000 0.762 228 P CB 0.494 32.280 31.700 0.143 0.000 0.753 229 G N 1.937 110.662 108.800 -0.124 0.000 2.313 229 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.215 229 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.215 229 G C 1.031 175.658 174.900 -0.455 0.000 1.023 229 G CA 0.126 45.099 45.100 -0.211 0.000 0.626 229 G HN 0.377 nan 8.290 nan 0.000 0.503 230 V N 0.578 120.040 119.914 -0.753 0.000 2.313 230 V HA -0.177 3.943 4.120 -0.000 0.000 0.253 230 V C 2.738 178.285 176.094 -0.911 0.000 1.070 230 V CA 3.219 64.947 62.300 -0.953 0.000 1.057 230 V CB -1.971 29.299 31.823 -0.921 0.000 0.653 230 V HN 1.281 nan 8.190 nan 0.000 0.450 231 T N -3.208 110.844 114.554 -0.836 0.000 3.317 231 T HA 0.179 4.529 4.350 -0.000 0.000 0.250 231 T C 1.109 175.547 174.700 -0.437 0.000 1.106 231 T CA 0.762 62.297 62.100 -0.942 0.000 0.986 231 T CB -0.033 68.505 68.868 -0.551 0.000 1.010 231 T HN 0.484 nan 8.240 nan 0.000 0.560 232 S N 0.362 115.857 115.700 -0.342 0.000 2.701 232 S HA 0.412 4.882 4.470 -0.000 0.000 0.242 232 S C 0.367 174.894 174.600 -0.122 0.000 1.025 232 S CA -0.588 57.512 58.200 -0.168 0.000 1.016 232 S CB 0.040 63.164 63.200 -0.128 0.000 0.977 232 S HN 0.489 nan 8.310 nan 0.000 0.546 233 M N 2.163 121.670 119.600 -0.155 0.000 2.233 233 M HA 0.225 4.705 4.480 -0.000 0.000 0.350 233 M C -1.727 174.593 176.300 0.034 0.000 1.176 233 M CA -2.001 53.264 55.300 -0.059 0.000 1.150 233 M CB 0.136 32.675 32.600 -0.101 0.000 1.530 233 M HN -0.149 nan 8.290 nan 0.000 0.459 234 P HA -0.198 nan 4.420 nan 0.000 0.215 234 P C 0.152 177.488 177.300 0.060 0.000 1.163 234 P CA 1.507 64.623 63.100 0.028 0.000 0.894 234 P CB 0.094 31.798 31.700 0.007 0.000 0.791 235 D N -2.846 117.617 120.400 0.106 0.000 2.358 235 D HA 0.016 4.656 4.640 -0.000 0.000 0.224 235 D C 0.039 176.466 176.300 0.212 0.000 1.123 235 D CA -0.153 53.927 54.000 0.134 0.000 0.833 235 D CB -0.536 40.346 40.800 0.136 0.000 0.946 235 D HN 0.265 nan 8.370 nan 0.000 0.505 236 Y N 2.369 122.698 120.300 0.047 0.000 2.336 236 Y HA 0.150 4.700 4.550 0.000 0.000 0.335 236 Y C -0.046 175.658 175.900 -0.327 0.000 1.046 236 Y CA -0.491 57.616 58.100 0.012 0.000 1.198 236 Y CB 0.541 38.983 38.460 -0.031 0.000 1.182 236 Y HN -0.337 nan 8.280 nan 0.000 0.502 237 K N 8.693 128.046 120.400 -1.745 0.000 2.235 237 K HA 0.240 4.560 4.320 -0.000 0.000 0.266 237 K C -2.235 173.398 176.600 -1.613 0.000 0.980 237 K CA -1.879 53.577 56.287 -1.385 0.000 0.849 237 K CB 1.779 33.672 32.500 -1.013 0.000 1.098 237 K HN 0.462 nan 8.250 nan 0.000 0.445 238 P HA -0.183 nan 4.420 nan 0.000 0.223 238 P C 0.858 177.957 177.300 -0.335 0.000 1.144 238 P CA 1.190 64.084 63.100 -0.343 0.000 0.783 238 P CB 0.150 31.780 31.700 -0.117 0.000 0.771 239 S N -2.135 113.337 115.700 -0.380 0.000 2.603 239 S HA 0.019 4.489 4.470 -0.000 0.000 0.220 239 S C 0.604 175.141 174.600 -0.105 0.000 0.967 239 S CA -0.508 57.572 58.200 -0.201 0.000 0.920 239 S CB -1.092 62.032 63.200 -0.126 0.000 0.773 239 S HN -0.180 nan 8.310 nan 0.000 0.529 240 F N 3.675 123.479 119.950 -0.243 0.000 2.623 240 F HA 0.309 4.836 4.527 -0.000 0.000 0.383 240 F C -1.901 173.663 175.800 -0.393 0.000 1.077 240 F CA -2.591 55.252 58.000 -0.262 0.000 1.268 240 F CB -0.839 37.982 39.000 -0.297 0.000 1.053 240 F HN 0.075 nan 8.300 nan 0.000 0.571 241 P HA 0.030 nan 4.420 nan 0.000 0.268 241 P C -0.861 175.932 177.300 -0.845 0.000 1.208 241 P CA -0.004 62.618 63.100 -0.797 0.000 0.777 241 P CB 0.437 31.232 31.700 -1.510 0.000 0.875 242 K N 2.073 122.033 120.400 -0.733 0.000 2.464 242 K HA 0.259 4.578 4.320 -0.000 0.000 0.252 242 K C -0.568 175.796 176.600 -0.393 0.000 1.000 242 K CA -0.351 55.673 56.287 -0.438 0.000 0.951 242 K CB 0.951 33.300 32.500 -0.253 0.000 1.183 242 K HN 0.491 nan 8.250 nan 0.000 0.445 243 W N 0.822 122.059 121.300 -0.105 0.000 2.390 243 W HA 0.512 5.171 4.660 -0.000 0.000 0.362 243 W C 0.207 176.713 176.519 -0.022 0.000 1.206 243 W CA -0.922 56.395 57.345 -0.046 0.000 1.355 243 W CB 1.414 30.861 29.460 -0.022 0.000 1.278 243 W HN 0.416 nan 8.180 nan 0.000 0.653 244 A N 1.827 124.806 122.820 0.265 0.000 2.305 244 A HA 0.490 4.810 4.320 -0.000 0.000 0.322 244 A C 0.110 177.788 177.584 0.157 0.000 1.187 244 A CA -0.752 51.380 52.037 0.158 0.000 0.825 244 A CB 0.701 19.768 19.000 0.111 0.000 1.164 244 A HN 0.673 nan 8.150 nan 0.000 0.498 245 R N 1.567 122.154 120.500 0.145 0.000 2.638 245 R HA 0.024 4.364 4.340 -0.000 0.000 0.268 245 R C -0.347 176.010 176.300 0.094 0.000 1.006 245 R CA 0.637 56.821 56.100 0.141 0.000 1.088 245 R CB 0.268 30.665 30.300 0.162 0.000 0.950 245 R HN 0.808 nan 8.270 nan 0.000 0.419 246 Q N 2.006 121.834 119.800 0.046 0.000 2.235 246 Q HA 0.067 4.406 4.340 -0.000 0.000 0.256 246 Q C -1.020 174.982 176.000 0.004 0.000 0.951 246 Q CA -0.627 55.175 55.803 -0.002 0.000 0.890 246 Q CB 1.618 30.313 28.738 -0.072 0.000 1.279 246 Q HN 0.603 nan 8.270 nan 0.000 0.444 247 D N 0.609 121.023 120.400 0.023 0.000 2.450 247 D HA -0.048 4.592 4.640 -0.000 0.000 0.247 247 D C 0.203 176.529 176.300 0.043 0.000 1.162 247 D CA 0.312 54.355 54.000 0.072 0.000 0.879 247 D CB 0.402 41.233 40.800 0.052 0.000 1.163 247 D HN 0.359 nan 8.370 nan 0.000 0.472 248 F N 1.732 121.663 119.950 -0.031 0.000 2.250 248 F HA -0.199 4.328 4.527 0.000 0.000 0.301 248 F C 2.684 178.444 175.800 -0.067 0.000 1.077 248 F CA 1.244 59.210 58.000 -0.057 0.000 1.348 248 F CB -0.376 38.589 39.000 -0.060 0.000 1.040 248 F HN 0.469 nan 8.300 nan 0.000 0.509 249 S N -0.267 115.490 115.700 0.095 0.000 2.402 249 S HA -0.181 4.289 4.470 -0.000 0.000 0.229 249 S C 1.808 176.393 174.600 -0.026 0.000 1.021 249 S CA 0.963 59.179 58.200 0.027 0.000 0.974 249 S CB -0.432 62.783 63.200 0.025 0.000 0.800 249 S HN 0.429 nan 8.310 nan 0.000 0.484 250 K N 0.336 120.710 120.400 -0.044 0.000 2.365 250 K HA 0.217 4.536 4.320 -0.000 0.000 0.197 250 K C 1.708 178.227 176.600 -0.135 0.000 1.042 250 K CA 0.609 56.850 56.287 -0.077 0.000 0.987 250 K CB 0.012 32.474 32.500 -0.063 0.000 0.779 250 K HN 0.277 nan 8.250 nan 0.000 0.484 251 V N 0.589 120.388 119.914 -0.192 0.000 2.492 251 V HA -0.032 4.088 4.120 -0.000 0.000 0.241 251 V C 0.869 176.815 176.094 -0.246 0.000 1.041 251 V CA 0.882 63.010 62.300 -0.287 0.000 1.057 251 V CB 0.779 32.291 31.823 -0.517 0.000 0.711 251 V HN -0.095 nan 8.190 nan 0.000 0.468 252 V N 1.502 121.311 119.914 -0.176 0.000 2.320 252 V HA 0.265 4.385 4.120 -0.000 0.000 0.257 252 V C -1.775 174.269 176.094 -0.083 0.000 0.996 252 V CA -0.927 61.287 62.300 -0.144 0.000 0.928 252 V CB 0.677 32.424 31.823 -0.125 0.000 1.169 252 V HN 0.331 nan 8.190 nan 0.000 0.475 253 P HA -0.111 nan 4.420 nan 0.000 0.214 253 P C -1.192 176.082 177.300 -0.044 0.000 1.169 253 P CA 1.916 64.982 63.100 -0.056 0.000 0.908 253 P CB -0.758 30.903 31.700 -0.065 0.000 0.791 254 P HA -0.072 nan 4.420 nan 0.000 0.216 254 P C 0.316 177.607 177.300 -0.015 0.000 1.150 254 P CA 0.652 63.730 63.100 -0.037 0.000 0.837 254 P CB -0.330 31.340 31.700 -0.049 0.000 0.786 255 L N 1.590 122.794 121.223 -0.031 0.000 2.525 255 L HA 0.008 4.348 4.340 -0.000 0.000 0.278 255 L C 0.912 177.801 176.870 0.031 0.000 1.218 255 L CA 0.384 55.226 54.840 0.004 0.000 0.878 255 L CB -0.454 41.574 42.059 -0.051 0.000 1.127 255 L HN 0.084 nan 8.230 nan 0.000 0.492 256 D N 2.004 122.448 120.400 0.073 0.000 2.451 256 D HA 0.008 4.648 4.640 -0.000 0.000 0.259 256 D C 0.815 177.150 176.300 0.058 0.000 1.201 256 D CA -0.376 53.663 54.000 0.065 0.000 1.028 256 D CB 0.255 41.105 40.800 0.084 0.000 1.095 256 D HN 0.655 nan 8.370 nan 0.000 0.539 257 E N -0.432 119.798 120.200 0.050 0.000 2.114 257 E HA -0.282 4.068 4.350 -0.000 0.000 0.199 257 E C 0.901 177.535 176.600 0.056 0.000 1.008 257 E CA 1.789 58.213 56.400 0.040 0.000 0.810 257 E CB 0.058 29.781 29.700 0.038 0.000 0.739 257 E HN 0.390 nan 8.360 nan 0.000 0.456 258 D N -0.524 119.947 120.400 0.118 0.000 2.077 258 D HA -0.101 4.539 4.640 -0.000 0.000 0.196 258 D C 1.933 178.249 176.300 0.026 0.000 0.986 258 D CA 1.447 55.565 54.000 0.198 0.000 0.829 258 D CB -0.901 40.091 40.800 0.321 0.000 0.983 258 D HN 0.378 nan 8.370 nan 0.000 0.453 259 G N 0.446 109.252 108.800 0.011 0.000 2.462 259 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.220 259 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.220 259 G C 1.825 176.555 174.900 -0.284 0.000 1.121 259 G CA 0.734 45.524 45.100 -0.517 0.000 0.758 259 G HN 0.142 nan 8.290 nan 0.000 0.559 260 R N 0.612 121.027 120.500 -0.140 0.000 2.064 260 R HA -0.036 4.304 4.340 -0.000 0.000 0.228 260 R C 3.007 179.136 176.300 -0.283 0.000 1.144 260 R CA 1.660 57.666 56.100 -0.156 0.000 0.932 260 R CB -0.831 29.415 30.300 -0.090 0.000 0.833 260 R HN 0.306 nan 8.270 nan 0.000 0.429 261 S N 0.183 115.766 115.700 -0.196 0.000 2.372 261 S HA -0.205 4.265 4.470 -0.000 0.000 0.227 261 S C 1.908 176.366 174.600 -0.236 0.000 1.044 261 S CA 1.721 59.835 58.200 -0.143 0.000 1.050 261 S CB -0.540 62.721 63.200 0.101 0.000 0.901 261 S HN 0.339 nan 8.310 nan 0.000 0.447 262 L N 1.417 122.302 121.223 -0.563 0.000 1.989 262 L HA 0.022 4.362 4.340 -0.000 0.000 0.211 262 L C 2.238 178.921 176.870 -0.312 0.000 1.071 262 L CA 2.269 56.691 54.840 -0.697 0.000 0.749 262 L CB -1.252 40.167 42.059 -1.067 0.000 0.890 262 L HN 0.485 nan 8.230 nan 0.000 0.431 263 L N 0.047 121.139 121.223 -0.218 0.000 1.990 263 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 263 L C 2.775 179.598 176.870 -0.077 0.000 1.072 263 L CA 2.478 57.314 54.840 -0.006 0.000 0.755 263 L CB -1.136 40.989 42.059 0.110 0.000 0.889 263 L HN 0.658 nan 8.230 nan 0.000 0.432 264 S N -1.437 114.091 115.700 -0.287 0.000 2.383 264 S HA -0.299 4.171 4.470 -0.000 0.000 0.229 264 S C 1.941 176.483 174.600 -0.097 0.000 1.030 264 S CA 1.496 59.494 58.200 -0.336 0.000 1.002 264 S CB -0.831 61.965 63.200 -0.673 0.000 0.829 264 S HN 0.691 nan 8.310 nan 0.000 0.467 265 Q N 0.059 119.817 119.800 -0.070 0.000 2.297 265 Q HA 0.188 4.527 4.340 -0.000 0.000 0.204 265 Q C 2.097 178.133 176.000 0.059 0.000 0.962 265 Q CA 0.990 56.821 55.803 0.048 0.000 0.879 265 Q CB -0.256 28.517 28.738 0.059 0.000 0.947 265 Q HN 0.622 nan 8.270 nan 0.000 0.462 266 M N -0.324 119.279 119.600 0.006 0.000 2.492 266 M HA -0.031 4.449 4.480 -0.000 0.000 0.262 266 M C 0.624 176.938 176.300 0.023 0.000 1.090 266 M CA 0.926 56.239 55.300 0.021 0.000 1.110 266 M CB 0.498 33.093 32.600 -0.009 0.000 1.407 266 M HN 0.138 nan 8.290 nan 0.000 0.470 267 L N -1.338 119.876 121.223 -0.014 0.000 3.062 267 L HA 0.221 4.561 4.340 -0.000 0.000 0.255 267 L C 0.102 177.023 176.870 0.084 0.000 1.274 267 L CA -0.509 54.271 54.840 -0.099 0.000 1.047 267 L CB -0.643 41.236 42.059 -0.299 0.000 1.402 267 L HN 0.108 nan 8.230 nan 0.000 0.550 268 H N -1.154 117.945 119.070 0.048 0.000 2.948 268 H HA -0.052 4.504 4.556 -0.000 0.000 0.351 268 H C 0.695 176.040 175.328 0.027 0.000 1.079 268 H CA 0.711 56.782 56.048 0.039 0.000 1.407 268 H CB 0.750 30.529 29.762 0.028 0.000 1.373 268 H HN 0.062 nan 8.280 nan 0.000 0.605 269 Y N 0.786 121.106 120.300 0.033 0.000 2.133 269 Y HA -0.155 4.395 4.550 -0.000 0.000 0.287 269 Y C 1.326 176.717 175.900 -0.848 0.000 1.134 269 Y CA 1.643 59.628 58.100 -0.192 0.000 1.133 269 Y CB -0.076 38.410 38.460 0.043 0.000 0.987 269 Y HN 0.662 nan 8.280 nan 0.000 0.502 270 D N 1.191 121.385 120.400 -0.345 0.000 2.346 270 D HA 0.010 4.649 4.640 -0.000 0.000 0.267 270 D C -2.065 174.031 176.300 -0.339 0.000 1.320 270 D CA -1.756 51.827 54.000 -0.696 0.000 0.951 270 D CB 1.029 41.757 40.800 -0.120 0.000 1.079 270 D HN 0.071 nan 8.370 nan 0.000 0.509 271 P HA -0.121 nan 4.420 nan 0.000 0.220 271 P C 0.726 177.994 177.300 -0.053 0.000 1.144 271 P CA 0.783 63.822 63.100 -0.101 0.000 0.800 271 P CB 0.267 31.965 31.700 -0.002 0.000 0.772 272 N N -1.236 117.431 118.700 -0.054 0.000 2.467 272 N HA -0.020 4.720 4.740 -0.000 0.000 0.184 272 N C 1.124 176.586 175.510 -0.079 0.000 1.106 272 N CA 0.724 53.758 53.050 -0.026 0.000 0.892 272 N CB 0.082 38.580 38.487 0.019 0.000 0.969 272 N HN 0.142 nan 8.380 nan 0.000 0.454 273 K N 0.270 120.560 120.400 -0.185 0.000 2.374 273 K HA 0.139 4.459 4.320 -0.000 0.000 0.202 273 K C 0.500 176.885 176.600 -0.358 0.000 1.040 273 K CA -0.218 55.866 56.287 -0.339 0.000 1.085 273 K CB 1.104 33.207 32.500 -0.662 0.000 0.873 273 K HN 0.077 nan 8.250 nan 0.000 0.539 274 R N 1.565 121.958 120.500 -0.177 0.000 2.590 274 R HA 0.155 4.495 4.340 -0.000 0.000 0.274 274 R C 0.181 176.486 176.300 0.008 0.000 1.061 274 R CA -0.111 55.974 56.100 -0.025 0.000 1.081 274 R CB 0.318 30.660 30.300 0.071 0.000 0.984 274 R HN 0.050 nan 8.270 nan 0.000 0.448 275 I N 2.677 123.273 120.570 0.044 0.000 2.813 275 I HA -0.060 4.110 4.170 -0.000 0.000 0.287 275 I C 0.145 176.307 176.117 0.074 0.000 1.196 275 I CA 0.620 61.956 61.300 0.060 0.000 1.421 275 I CB 0.776 38.824 38.000 0.081 0.000 1.365 275 I HN 0.780 nan 8.210 nan 0.000 0.591 276 S N 5.435 121.181 115.700 0.078 0.000 2.681 276 S HA 0.598 5.068 4.470 -0.000 0.000 0.299 276 S C 0.821 175.467 174.600 0.077 0.000 1.113 276 S CA -0.193 58.062 58.200 0.091 0.000 1.013 276 S CB 1.733 64.989 63.200 0.093 0.000 1.076 276 S HN 0.825 nan 8.310 nan 0.000 0.534 277 A N 1.633 124.490 122.820 0.062 0.000 1.933 277 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 277 A C 2.133 179.716 177.584 -0.001 0.000 1.175 277 A CA 1.739 53.776 52.037 -0.001 0.000 0.628 277 A CB -0.853 18.102 19.000 -0.076 0.000 0.814 277 A HN 0.935 nan 8.150 nan 0.000 0.444 278 K N -0.389 120.028 120.400 0.028 0.000 2.001 278 K HA -0.039 4.281 4.320 -0.000 0.000 0.208 278 K C 2.147 178.779 176.600 0.054 0.000 1.048 278 K CA 1.147 57.452 56.287 0.030 0.000 0.932 278 K CB -0.312 32.216 32.500 0.047 0.000 0.715 278 K HN 0.349 nan 8.250 nan 0.000 0.437 279 A N 0.856 123.719 122.820 0.072 0.000 2.015 279 A HA -0.042 4.278 4.320 -0.000 0.000 0.219 279 A C 2.215 179.885 177.584 0.144 0.000 1.163 279 A CA 1.633 53.727 52.037 0.094 0.000 0.646 279 A CB -0.569 18.483 19.000 0.087 0.000 0.806 279 A HN 0.482 nan 8.150 nan 0.000 0.448 280 A N 0.025 122.927 122.820 0.136 0.000 1.855 280 A HA -0.035 4.285 4.320 -0.000 0.000 0.215 280 A C 2.002 179.738 177.584 0.253 0.000 1.191 280 A CA 1.346 53.508 52.037 0.209 0.000 0.613 280 A CB -0.690 18.388 19.000 0.129 0.000 0.829 280 A HN 0.453 nan 8.150 nan 0.000 0.442 281 L N -1.055 120.207 121.223 0.065 0.000 2.450 281 L HA -0.226 4.114 4.340 -0.000 0.000 0.225 281 L C 2.374 179.348 176.870 0.174 0.000 1.145 281 L CA 0.868 55.684 54.840 -0.040 0.000 0.801 281 L CB -0.272 41.715 42.059 -0.119 0.000 0.924 281 L HN 0.505 nan 8.230 nan 0.000 0.447 282 A N -3.014 119.951 122.820 0.242 0.000 2.431 282 A HA 0.045 4.365 4.320 -0.000 0.000 0.239 282 A C 0.797 178.557 177.584 0.293 0.000 1.230 282 A CA -0.343 51.837 52.037 0.239 0.000 0.928 282 A CB -0.209 18.876 19.000 0.142 0.000 1.006 282 A HN 0.264 nan 8.150 nan 0.000 0.520 283 H N 1.114 120.382 119.070 0.330 0.000 2.972 283 H HA 0.036 4.592 4.556 -0.000 0.000 0.343 283 H C -1.667 173.796 175.328 0.225 0.000 1.054 283 H CA -0.627 55.575 56.048 0.256 0.000 1.412 283 H CB 1.060 30.975 29.762 0.255 0.000 1.385 283 H HN 0.006 nan 8.280 nan 0.000 0.600 284 P HA -0.203 nan 4.420 nan 0.000 0.218 284 P C 1.418 178.829 177.300 0.185 0.000 1.146 284 P CA 1.046 64.191 63.100 0.076 0.000 0.820 284 P CB -0.240 31.442 31.700 -0.029 0.000 0.778 285 F N -0.450 119.625 119.950 0.208 0.000 2.192 285 F HA -0.179 4.348 4.527 -0.000 0.000 0.301 285 F C 1.386 177.000 175.800 -0.310 0.000 1.079 285 F CA 1.517 59.419 58.000 -0.164 0.000 1.303 285 F CB -0.675 38.029 39.000 -0.494 0.000 1.024 285 F HN -0.171 nan 8.300 nan 0.000 0.494 286 F N 0.923 120.852 119.950 -0.034 0.000 2.693 286 F HA 0.091 4.618 4.527 -0.000 0.000 0.303 286 F C 2.184 177.808 175.800 -0.294 0.000 1.097 286 F CA 0.195 58.018 58.000 -0.295 0.000 1.330 286 F CB -0.946 37.915 39.000 -0.231 0.000 1.067 286 F HN 0.142 nan 8.300 nan 0.000 0.565 287 Q N 0.657 120.432 119.800 -0.043 0.000 2.368 287 Q HA -0.191 4.149 4.340 -0.000 0.000 0.210 287 Q C 0.224 176.163 176.000 -0.101 0.000 0.982 287 Q CA 1.790 57.564 55.803 -0.049 0.000 0.884 287 Q CB -0.455 28.266 28.738 -0.028 0.000 0.933 287 Q HN 0.468 nan 8.270 nan 0.000 0.460 288 D N -0.049 120.253 120.400 -0.162 0.000 2.563 288 D HA 0.094 4.734 4.640 -0.000 0.000 0.237 288 D C 0.203 176.393 176.300 -0.182 0.000 1.282 288 D CA -0.503 53.408 54.000 -0.150 0.000 0.816 288 D CB -0.088 40.631 40.800 -0.135 0.000 1.066 288 D HN 0.088 nan 8.370 nan 0.000 0.501 289 V N 1.501 121.270 119.914 -0.242 0.000 2.999 289 V HA 0.408 4.528 4.120 -0.000 0.000 0.307 289 V C 0.489 176.482 176.094 -0.169 0.000 1.084 289 V CA 1.055 63.208 62.300 -0.246 0.000 1.155 289 V CB 1.055 32.649 31.823 -0.381 0.000 0.975 289 V HN 0.589 nan 8.190 nan 0.000 0.490 290 T N 2.982 117.473 114.554 -0.104 0.000 2.645 290 T HA 0.463 4.813 4.350 -0.000 0.000 0.273 290 T C -0.431 174.264 174.700 -0.009 0.000 0.960 290 T CA -0.601 61.467 62.100 -0.052 0.000 1.051 290 T CB 1.428 70.269 68.868 -0.044 0.000 1.366 290 T HN 0.715 nan 8.240 nan 0.000 0.536 291 K N 1.848 122.253 120.400 0.008 0.000 2.682 291 K HA 0.438 4.758 4.320 -0.000 0.000 0.189 291 K C -2.624 173.987 176.600 0.019 0.000 1.062 291 K CA -1.687 54.621 56.287 0.034 0.000 0.997 291 K CB 0.234 32.763 32.500 0.048 0.000 1.405 291 K HN 0.385 nan 8.250 nan 0.000 0.588 292 P HA 0.009 nan 4.420 nan 0.000 0.271 292 P C -0.691 176.608 177.300 -0.002 0.000 1.218 292 P CA -0.524 62.570 63.100 -0.009 0.000 0.780 292 P CB 0.987 32.669 31.700 -0.031 0.000 0.901 293 V N 4.868 124.786 119.914 0.007 0.000 2.567 293 V HA 0.291 4.411 4.120 -0.000 0.000 0.289 293 V C -1.616 174.493 176.094 0.026 0.000 1.049 293 V CA -1.378 60.931 62.300 0.014 0.000 0.969 293 V CB 0.929 32.758 31.823 0.009 0.000 0.995 293 V HN 0.679 nan 8.190 nan 0.000 0.471 294 P HA 0.128 nan 4.420 nan 0.000 0.274 294 P C -0.876 176.529 177.300 0.175 0.000 1.237 294 P CA -0.312 62.846 63.100 0.097 0.000 0.793 294 P CB 0.563 32.272 31.700 0.014 0.000 0.977 295 H N 2.457 121.642 119.070 0.192 0.000 2.580 295 H HA 0.500 5.056 4.556 -0.000 0.000 0.322 295 H C -0.787 174.653 175.328 0.187 0.000 1.082 295 H CA 0.053 56.188 56.048 0.146 0.000 1.383 295 H CB 0.256 30.087 29.762 0.115 0.000 1.450 295 H HN 0.313 nan 8.280 nan 0.000 0.505 296 L N 0.000 121.136 121.223 -0.144 0.000 2.949 296 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 296 L CA 0.000 54.849 54.840 0.015 0.000 0.813 296 L CB 0.000 42.096 42.059 0.062 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502