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 3hml_1_A DATA FIRST_RESID 2 DATA SEQUENCE LITDTLSPQA FEEALRAKGD FYHIHHPYHI AMHNGNATRE QIQGWVANRF DATA SEQUENCE YYQTTIPLKD AAIMANCPDA QTRRKWVQRI LDHDGSXXXD GGIEAWLRLG DATA SEQUENCE EAVGLSRDDL LSERHVLPGV RFAVDAYLNF ARRACWQEAA CSSLTELFAP DATA SEQUENCE XXXXXXXXSW PQHYPWIKEE GYFYFRSRLS XXXXDVEHGL ALAKAYCDSA DATA SEQUENCE EKQNRMLEIL QFKLDILWSM LDAMTMAYAL QRPPYHTVTD KAAWHTTRLV DATA SEQUENCE LE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.887 176.870 0.028 0.000 1.165 2 L CA 0.000 54.860 54.840 0.033 0.000 0.813 2 L CB 0.000 42.070 42.059 0.019 0.000 0.961 3 I N 3.522 124.109 120.570 0.028 0.000 2.371 3 I HA 0.341 4.510 4.170 -0.001 0.000 0.290 3 I C 1.115 177.230 176.117 -0.003 0.000 1.028 3 I CA 0.238 61.549 61.300 0.018 0.000 1.345 3 I CB 1.611 39.622 38.000 0.019 0.000 1.407 3 I HN 0.836 nan 8.210 nan 0.000 0.501 4 T N 0.129 114.681 114.554 -0.004 0.000 3.045 4 T HA 0.158 4.507 4.350 -0.001 0.000 0.239 4 T C 0.477 175.165 174.700 -0.019 0.000 1.008 4 T CA 0.069 62.162 62.100 -0.011 0.000 1.143 4 T CB 0.262 69.127 68.868 -0.006 0.000 0.894 4 T HN 0.351 nan 8.240 nan 0.000 0.451 5 D N 2.530 122.920 120.400 -0.015 0.000 2.308 5 D HA 0.332 4.971 4.640 -0.001 0.000 0.242 5 D C -0.568 175.716 176.300 -0.027 0.000 1.059 5 D CA -0.184 53.804 54.000 -0.021 0.000 0.830 5 D CB 1.775 42.568 40.800 -0.012 0.000 1.161 5 D HN 0.169 nan 8.370 nan 0.000 0.494 6 T N 2.684 117.209 114.554 -0.048 0.000 2.709 6 T HA -0.024 4.325 4.350 -0.001 0.000 0.269 6 T C 0.996 175.673 174.700 -0.038 0.000 1.008 6 T CA 0.171 62.229 62.100 -0.070 0.000 1.194 6 T CB -0.132 68.686 68.868 -0.084 0.000 0.986 6 T HN 0.127 nan 8.240 nan 0.000 0.508 7 L N 3.368 124.575 121.223 -0.026 0.000 2.439 7 L HA 0.207 4.546 4.340 -0.001 0.000 0.269 7 L C 1.402 178.291 176.870 0.032 0.000 1.179 7 L CA -0.742 54.119 54.840 0.034 0.000 0.828 7 L CB 0.265 42.396 42.059 0.121 0.000 1.106 7 L HN 0.771 nan 8.230 nan 0.000 0.467 8 S N 1.644 117.375 115.700 0.052 0.000 2.569 8 S HA 0.092 4.562 4.470 -0.001 0.000 0.274 8 S C -1.816 172.850 174.600 0.111 0.000 1.353 8 S CA -0.982 57.253 58.200 0.058 0.000 1.023 8 S CB 0.503 63.733 63.200 0.051 0.000 0.876 8 S HN 0.444 nan 8.310 nan 0.000 0.540 9 P HA -0.142 nan 4.420 nan 0.000 0.216 9 P C 1.724 179.119 177.300 0.159 0.000 1.153 9 P CA 1.274 64.471 63.100 0.162 0.000 0.858 9 P CB 0.014 31.780 31.700 0.111 0.000 0.789 10 Q N -0.147 119.714 119.800 0.101 0.000 2.079 10 Q HA -0.075 4.264 4.340 -0.001 0.000 0.200 10 Q C 2.115 178.159 176.000 0.074 0.000 0.974 10 Q CA 1.969 57.815 55.803 0.073 0.000 0.840 10 Q CB -1.379 27.390 28.738 0.052 0.000 0.898 10 Q HN 0.092 nan 8.270 nan 0.000 0.430 11 A N -0.293 122.581 122.820 0.089 0.000 1.908 11 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 11 A C 1.987 179.658 177.584 0.145 0.000 1.181 11 A CA 1.570 53.664 52.037 0.095 0.000 0.627 11 A CB -1.034 18.020 19.000 0.089 0.000 0.818 11 A HN 0.555 nan 8.150 nan 0.000 0.445 12 F N 0.831 120.795 119.950 0.024 0.000 2.234 12 F HA -0.095 4.432 4.527 -0.001 0.000 0.299 12 F C 2.100 177.926 175.800 0.044 0.000 1.087 12 F CA 1.726 59.745 58.000 0.031 0.000 1.340 12 F CB -0.334 38.681 39.000 0.025 0.000 1.031 12 F HN 0.480 nan 8.300 nan 0.000 0.500 13 E N -0.044 120.090 120.200 -0.111 0.000 2.118 13 E HA -0.225 4.124 4.350 -0.001 0.000 0.195 13 E C 1.914 178.441 176.600 -0.121 0.000 0.992 13 E CA 1.432 57.731 56.400 -0.168 0.000 0.804 13 E CB -0.051 29.620 29.700 -0.048 0.000 0.741 13 E HN 0.356 nan 8.360 nan 0.000 0.458 14 E N 0.288 120.456 120.200 -0.053 0.000 2.077 14 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 14 E C 1.910 178.488 176.600 -0.038 0.000 0.989 14 E CA 1.121 57.506 56.400 -0.026 0.000 0.800 14 E CB -0.369 29.332 29.700 0.003 0.000 0.746 14 E HN 0.394 nan 8.360 nan 0.000 0.452 15 A N 0.874 123.665 122.820 -0.047 0.000 1.968 15 A HA -0.060 4.259 4.320 -0.001 0.000 0.217 15 A C 2.369 179.918 177.584 -0.059 0.000 1.169 15 A CA 0.737 52.763 52.037 -0.019 0.000 0.638 15 A CB -0.550 18.495 19.000 0.076 0.000 0.812 15 A HN 0.164 nan 8.150 nan 0.000 0.446 16 L N -1.073 120.033 121.223 -0.194 0.000 2.056 16 L HA -0.160 4.179 4.340 -0.001 0.000 0.207 16 L C 2.816 179.739 176.870 0.089 0.000 1.078 16 L CA 1.420 56.192 54.840 -0.113 0.000 0.749 16 L CB -0.438 41.459 42.059 -0.271 0.000 0.901 16 L HN 0.318 nan 8.230 nan 0.000 0.433 17 R N -0.155 120.383 120.500 0.064 0.000 2.115 17 R HA -0.062 4.277 4.340 -0.001 0.000 0.230 17 R C 2.364 178.640 176.300 -0.040 0.000 1.111 17 R CA 1.018 57.210 56.100 0.154 0.000 0.976 17 R CB -0.386 29.964 30.300 0.084 0.000 0.870 17 R HN 0.329 nan 8.270 nan 0.000 0.445 18 A N 1.341 124.123 122.820 -0.064 0.000 2.070 18 A HA -0.137 4.182 4.320 -0.001 0.000 0.220 18 A C 1.651 179.106 177.584 -0.216 0.000 1.159 18 A CA 1.159 53.117 52.037 -0.131 0.000 0.656 18 A CB -0.150 18.803 19.000 -0.078 0.000 0.800 18 A HN 0.058 nan 8.150 nan 0.000 0.453 19 K N -0.289 120.028 120.400 -0.138 0.000 2.504 19 K HA -0.056 4.263 4.320 -0.001 0.000 0.195 19 K C 1.812 178.156 176.600 -0.427 0.000 1.036 19 K CA 0.791 57.031 56.287 -0.077 0.000 0.984 19 K CB -0.488 32.104 32.500 0.154 0.000 0.788 19 K HN 0.495 nan 8.250 nan 0.000 0.488 20 G N 1.470 109.676 108.800 -0.989 0.000 2.509 20 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.218 20 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.218 20 G C 0.948 175.585 174.900 -0.437 0.000 1.124 20 G CA 0.300 44.661 45.100 -1.232 0.000 0.776 20 G HN 0.220 nan 8.290 nan 0.000 0.547 21 D N 0.572 120.664 120.400 -0.514 0.000 2.228 21 D HA -0.100 4.539 4.640 -0.001 0.000 0.203 21 D C 1.352 177.286 176.300 -0.610 0.000 0.988 21 D CA 0.750 54.358 54.000 -0.652 0.000 0.864 21 D CB -0.212 40.034 40.800 -0.923 0.000 0.928 21 D HN 0.427 nan 8.370 nan 0.000 0.469 22 F N -0.862 119.045 119.950 -0.071 0.000 2.693 22 F HA 0.133 4.659 4.527 -0.002 0.000 0.303 22 F C 0.564 176.547 175.800 0.306 0.000 1.097 22 F CA -0.936 57.065 58.000 0.002 0.000 1.330 22 F CB -0.788 38.156 39.000 -0.095 0.000 1.067 22 F HN -0.177 nan 8.300 nan 0.000 0.565 23 Y N 2.087 122.598 120.300 0.353 0.000 2.578 23 Y HA -0.037 4.512 4.550 -0.002 0.000 0.339 23 Y C 2.263 178.520 175.900 0.596 0.000 1.231 23 Y CA -0.666 57.673 58.100 0.398 0.000 1.461 23 Y CB 0.385 38.989 38.460 0.240 0.000 1.323 23 Y HN 0.220 nan 8.280 nan 0.000 0.590 24 H N 4.353 123.336 119.070 -0.145 0.000 2.561 24 H HA -0.123 4.432 4.556 -0.001 0.000 0.278 24 H C 1.711 176.802 175.328 -0.394 0.000 1.014 24 H CA 1.432 57.404 56.048 -0.125 0.000 1.211 24 H CB -1.320 28.334 29.762 -0.180 0.000 1.365 24 H HN 0.793 nan 8.280 nan 0.000 0.594 25 I N -1.208 119.058 120.570 -0.506 0.000 2.530 25 I HA -0.199 3.970 4.170 -0.001 0.000 0.257 25 I C 1.298 177.230 176.117 -0.308 0.000 1.179 25 I CA 1.370 62.351 61.300 -0.532 0.000 1.440 25 I CB -0.526 37.223 38.000 -0.419 0.000 1.087 25 I HN 0.094 nan 8.210 nan 0.000 0.440 26 H N -0.221 118.940 119.070 0.152 0.000 2.539 26 H HA 0.173 4.728 4.556 -0.002 0.000 0.267 26 H C 0.292 175.750 175.328 0.217 0.000 0.982 26 H CA 0.052 56.248 56.048 0.247 0.000 1.146 26 H CB -0.406 29.576 29.762 0.366 0.000 1.382 26 H HN 0.420 nan 8.280 nan 0.000 0.577 27 H N 2.591 121.555 119.070 -0.176 0.000 2.848 27 H HA 0.022 4.577 4.556 -0.002 0.000 0.317 27 H C -1.631 173.622 175.328 -0.125 0.000 1.046 27 H CA -1.947 53.783 56.048 -0.530 0.000 1.470 27 H CB 1.685 30.888 29.762 -0.931 0.000 1.483 27 H HN 0.014 nan 8.280 nan 0.000 0.548 28 P HA -0.208 nan 4.420 nan 0.000 0.217 28 P C 1.151 178.559 177.300 0.179 0.000 1.148 28 P CA 1.325 64.478 63.100 0.089 0.000 0.834 28 P CB -0.143 31.568 31.700 0.018 0.000 0.783 29 Y N -1.142 119.313 120.300 0.259 0.000 2.200 29 Y HA -0.243 4.307 4.550 0.001 0.000 0.290 29 Y C 2.543 178.383 175.900 -0.100 0.000 1.137 29 Y CA 1.783 59.900 58.100 0.029 0.000 1.163 29 Y CB -0.598 37.799 38.460 -0.105 0.000 0.988 29 Y HN 0.046 nan 8.280 nan 0.000 0.518 30 H N -0.796 118.309 119.070 0.059 0.000 2.357 30 H HA -0.143 4.412 4.556 -0.002 0.000 0.301 30 H C 2.193 177.497 175.328 -0.040 0.000 1.082 30 H CA 2.187 58.187 56.048 -0.080 0.000 1.342 30 H CB -0.136 29.520 29.762 -0.178 0.000 1.389 30 H HN 0.295 nan 8.280 nan 0.000 0.511 31 I N 0.016 120.653 120.570 0.113 0.000 2.179 31 I HA -0.284 3.885 4.170 -0.001 0.000 0.242 31 I C 2.637 178.784 176.117 0.049 0.000 1.088 31 I CA 0.990 62.340 61.300 0.083 0.000 1.357 31 I CB -0.291 37.748 38.000 0.065 0.000 1.051 31 I HN 0.328 nan 8.210 nan 0.000 0.409 32 A N 0.592 123.393 122.820 -0.031 0.000 1.902 32 A HA -0.236 4.083 4.320 -0.001 0.000 0.217 32 A C 2.348 179.858 177.584 -0.122 0.000 1.181 32 A CA 1.724 53.698 52.037 -0.105 0.000 0.623 32 A CB -0.604 18.288 19.000 -0.181 0.000 0.818 32 A HN 0.351 nan 8.150 nan 0.000 0.443 33 M N -1.556 117.951 119.600 -0.155 0.000 2.086 33 M HA -0.167 4.312 4.480 -0.001 0.000 0.261 33 M C 2.322 178.678 176.300 0.093 0.000 1.067 33 M CA 1.874 57.102 55.300 -0.119 0.000 1.116 33 M CB -0.660 31.804 32.600 -0.227 0.000 1.348 33 M HN 0.666 nan 8.290 nan 0.000 0.407 34 H N 1.139 120.256 119.070 0.077 0.000 2.423 34 H HA -0.098 4.456 4.556 -0.002 0.000 0.297 34 H C 0.924 176.310 175.328 0.098 0.000 1.075 34 H CA 1.852 58.002 56.048 0.171 0.000 1.342 34 H CB -0.049 29.786 29.762 0.123 0.000 1.395 34 H HN 0.477 nan 8.280 nan 0.000 0.530 35 N N -0.719 117.954 118.700 -0.044 0.000 2.251 35 N HA 0.116 4.855 4.740 -0.001 0.000 0.217 35 N C 1.023 176.107 175.510 -0.709 0.000 1.124 35 N CA 0.579 53.480 53.050 -0.247 0.000 0.843 35 N CB 0.260 38.724 38.487 -0.038 0.000 1.024 35 N HN 0.376 nan 8.380 nan 0.000 0.501 36 G N 0.109 108.466 108.800 -0.738 0.000 2.132 36 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.234 36 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.234 36 G C 0.261 174.957 174.900 -0.340 0.000 0.989 36 G CA 0.262 44.816 45.100 -0.911 0.000 0.676 36 G HN 0.544 nan 8.290 nan 0.000 0.522 37 N N 0.096 118.688 118.700 -0.179 0.000 2.236 37 N HA 0.494 5.233 4.740 -0.001 0.000 0.196 37 N C 1.142 176.607 175.510 -0.075 0.000 1.114 37 N CA 0.284 53.270 53.050 -0.105 0.000 0.859 37 N CB 0.537 38.958 38.487 -0.111 0.000 0.982 37 N HN 0.683 nan 8.380 nan 0.000 0.493 38 A N 1.141 123.919 122.820 -0.069 0.000 2.425 38 A HA 0.313 4.632 4.320 -0.001 0.000 0.249 38 A C 0.849 178.368 177.584 -0.108 0.000 1.084 38 A CA -0.372 51.554 52.037 -0.185 0.000 0.781 38 A CB 0.044 18.825 19.000 -0.365 0.000 1.019 38 A HN 0.271 nan 8.150 nan 0.000 0.490 39 T N -0.452 114.018 114.554 -0.139 0.000 2.828 39 T HA 0.279 4.628 4.350 -0.001 0.000 0.290 39 T C 1.144 175.741 174.700 -0.172 0.000 1.019 39 T CA 0.041 62.072 62.100 -0.114 0.000 1.031 39 T CB 0.708 69.517 68.868 -0.099 0.000 1.001 39 T HN 0.728 nan 8.240 nan 0.000 0.531 40 R N 0.307 120.664 120.500 -0.238 0.000 2.096 40 R HA -0.117 4.222 4.340 -0.001 0.000 0.235 40 R C 2.332 178.483 176.300 -0.249 0.000 1.127 40 R CA 1.713 57.583 56.100 -0.383 0.000 0.968 40 R CB -0.356 29.426 30.300 -0.864 0.000 0.861 40 R HN 0.910 nan 8.270 nan 0.000 0.440 41 E N 0.268 120.342 120.200 -0.210 0.000 2.085 41 E HA -0.276 4.073 4.350 -0.001 0.000 0.194 41 E C 1.920 178.367 176.600 -0.255 0.000 0.994 41 E CA 1.689 57.981 56.400 -0.180 0.000 0.801 41 E CB 0.052 29.701 29.700 -0.084 0.000 0.743 41 E HN 0.526 nan 8.360 nan 0.000 0.453 42 Q N 0.087 119.793 119.800 -0.156 0.000 2.046 42 Q HA -0.123 4.216 4.340 -0.001 0.000 0.200 42 Q C 2.324 178.311 176.000 -0.021 0.000 0.975 42 Q CA 1.426 57.186 55.803 -0.072 0.000 0.836 42 Q CB -0.025 28.615 28.738 -0.164 0.000 0.896 42 Q HN 0.369 nan 8.270 nan 0.000 0.428 43 I N 0.398 120.894 120.570 -0.123 0.000 2.252 43 I HA -0.302 3.867 4.170 -0.001 0.000 0.245 43 I C 2.354 178.550 176.117 0.131 0.000 1.102 43 I CA 1.236 62.501 61.300 -0.060 0.000 1.385 43 I CB -0.212 37.590 38.000 -0.331 0.000 1.064 43 I HN 0.299 nan 8.210 nan 0.000 0.414 44 Q N 0.309 120.114 119.800 0.008 0.000 2.079 44 Q HA -0.130 4.209 4.340 -0.001 0.000 0.200 44 Q C 2.315 178.293 176.000 -0.036 0.000 0.974 44 Q CA 1.562 57.372 55.803 0.012 0.000 0.840 44 Q CB -0.315 28.398 28.738 -0.040 0.000 0.898 44 Q HN 0.621 nan 8.270 nan 0.000 0.430 45 G N -0.324 108.324 108.800 -0.253 0.000 2.421 45 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.217 45 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.217 45 G C 0.944 175.851 174.900 0.013 0.000 1.143 45 G CA 0.287 45.147 45.100 -0.401 0.000 0.784 45 G HN 0.438 nan 8.290 nan 0.000 0.541 46 W N 1.196 122.489 121.300 -0.013 0.000 2.354 46 W HA -0.126 4.535 4.660 0.001 0.000 0.315 46 W C 2.439 179.050 176.519 0.153 0.000 1.206 46 W CA 2.004 59.407 57.345 0.097 0.000 1.290 46 W CB -0.360 29.218 29.460 0.198 0.000 1.152 46 W HN 0.026 nan 8.180 nan 0.000 0.489 47 V N 1.595 121.640 119.914 0.218 0.000 2.255 47 V HA -0.332 3.787 4.120 -0.001 0.000 0.247 47 V C 2.552 178.655 176.094 0.016 0.000 1.051 47 V CA 2.410 64.760 62.300 0.083 0.000 1.018 47 V CB -2.011 29.954 31.823 0.236 0.000 0.641 47 V HN 0.353 nan 8.190 nan 0.000 0.445 48 A N 0.387 123.213 122.820 0.010 0.000 1.892 48 A HA -0.288 4.032 4.320 -0.001 0.000 0.218 48 A C 2.141 179.768 177.584 0.071 0.000 1.188 48 A CA 2.424 54.465 52.037 0.005 0.000 0.631 48 A CB -0.694 18.298 19.000 -0.014 0.000 0.822 48 A HN 0.639 nan 8.150 nan 0.000 0.447 49 N N -1.235 117.465 118.700 0.000 0.000 2.251 49 N HA -0.062 4.677 4.740 -0.001 0.000 0.181 49 N C 1.870 177.320 175.510 -0.099 0.000 1.019 49 N CA 0.594 53.624 53.050 -0.033 0.000 0.862 49 N CB -0.304 38.145 38.487 -0.063 0.000 0.992 49 N HN 0.264 nan 8.380 nan 0.000 0.429 50 R N 0.887 121.184 120.500 -0.339 0.000 2.117 50 R HA -0.108 4.231 4.340 -0.001 0.000 0.243 50 R C 1.950 178.023 176.300 -0.377 0.000 1.143 50 R CA 0.591 56.406 56.100 -0.476 0.000 0.968 50 R CB -1.069 28.647 30.300 -0.973 0.000 0.863 50 R HN 0.252 nan 8.270 nan 0.000 0.444 51 F N 0.501 120.239 119.950 -0.354 0.000 2.115 51 F HA -0.322 4.204 4.527 -0.002 0.000 0.300 51 F C 2.233 177.960 175.800 -0.121 0.000 1.092 51 F CA 1.609 59.470 58.000 -0.231 0.000 1.245 51 F CB -0.644 38.326 39.000 -0.050 0.000 0.995 51 F HN 0.045 nan 8.300 nan 0.000 0.481 52 Y N -0.792 119.434 120.300 -0.124 0.000 2.165 52 Y HA -0.321 4.228 4.550 -0.002 0.000 0.286 52 Y C 2.434 178.235 175.900 -0.164 0.000 1.155 52 Y CA 2.207 60.220 58.100 -0.144 0.000 1.164 52 Y CB -1.154 37.281 38.460 -0.042 0.000 0.978 52 Y HN 0.243 nan 8.280 nan 0.000 0.513 53 Y N 1.042 121.224 120.300 -0.196 0.000 2.097 53 Y HA -0.333 4.216 4.550 -0.001 0.000 0.282 53 Y C 2.390 178.092 175.900 -0.329 0.000 1.152 53 Y CA 2.327 60.293 58.100 -0.222 0.000 1.136 53 Y CB -0.606 37.748 38.460 -0.177 0.000 0.975 53 Y HN 0.207 nan 8.280 nan 0.000 0.498 54 Q N -0.681 118.829 119.800 -0.482 0.000 2.084 54 Q HA -0.151 4.188 4.340 -0.001 0.000 0.202 54 Q C 2.227 177.929 176.000 -0.497 0.000 0.978 54 Q CA 2.242 57.718 55.803 -0.547 0.000 0.844 54 Q CB -1.337 26.917 28.738 -0.806 0.000 0.898 54 Q HN 0.690 nan 8.270 nan 0.000 0.426 55 T N -2.609 111.547 114.554 -0.662 0.000 3.085 55 T HA 0.013 4.362 4.350 -0.001 0.000 0.263 55 T C 1.658 176.085 174.700 -0.454 0.000 1.127 55 T CA 1.227 62.997 62.100 -0.550 0.000 1.103 55 T CB -0.106 68.381 68.868 -0.634 0.000 0.921 55 T HN 0.093 nan 8.240 nan 0.000 0.510 56 T N 1.764 116.002 114.554 -0.528 0.000 3.031 56 T HA 0.212 4.562 4.350 -0.001 0.000 0.254 56 T C 1.768 176.217 174.700 -0.418 0.000 1.060 56 T CA -0.077 61.745 62.100 -0.464 0.000 1.135 56 T CB -0.121 68.453 68.868 -0.490 0.000 0.896 56 T HN 0.172 nan 8.240 nan 0.000 0.472 57 I N 2.582 122.847 120.570 -0.509 0.000 2.087 57 I HA -0.138 4.031 4.170 -0.001 0.000 0.240 57 I C -0.454 175.396 176.117 -0.446 0.000 1.054 57 I CA 1.295 62.278 61.300 -0.529 0.000 1.311 57 I CB -2.290 35.299 38.000 -0.685 0.000 1.024 57 I HN 0.198 nan 8.210 nan 0.000 0.402 58 P HA -0.139 nan 4.420 nan 0.000 0.218 58 P C 2.197 179.393 177.300 -0.173 0.000 1.149 58 P CA 1.462 64.404 63.100 -0.262 0.000 0.817 58 P CB -0.079 31.518 31.700 -0.171 0.000 0.785 59 L N -0.428 120.682 121.223 -0.187 0.000 2.056 59 L HA -0.109 4.230 4.340 -0.001 0.000 0.207 59 L C 2.846 179.634 176.870 -0.137 0.000 1.078 59 L CA 1.384 56.140 54.840 -0.141 0.000 0.749 59 L CB -1.095 40.876 42.059 -0.148 0.000 0.901 59 L HN -0.031 nan 8.230 nan 0.000 0.433 60 K N 0.541 120.822 120.400 -0.198 0.000 2.057 60 K HA -0.183 4.136 4.320 -0.001 0.000 0.206 60 K C 1.541 178.073 176.600 -0.113 0.000 1.050 60 K CA 1.632 57.782 56.287 -0.228 0.000 0.935 60 K CB -0.181 32.054 32.500 -0.441 0.000 0.715 60 K HN 0.252 nan 8.250 nan 0.000 0.439 61 D N 0.384 120.753 120.400 -0.050 0.000 2.144 61 D HA -0.074 4.565 4.640 -0.001 0.000 0.200 61 D C 1.713 178.097 176.300 0.139 0.000 0.978 61 D CA 1.231 55.334 54.000 0.172 0.000 0.833 61 D CB -0.002 40.855 40.800 0.096 0.000 0.961 61 D HN 0.299 nan 8.370 nan 0.000 0.470 62 A N 1.095 123.929 122.820 0.024 0.000 1.930 62 A HA -0.012 4.307 4.320 -0.001 0.000 0.217 62 A C 2.320 179.887 177.584 -0.029 0.000 1.175 62 A CA 1.883 53.922 52.037 0.002 0.000 0.627 62 A CB -0.577 18.409 19.000 -0.025 0.000 0.815 62 A HN 0.216 nan 8.150 nan 0.000 0.443 63 A N 0.121 122.911 122.820 -0.049 0.000 1.908 63 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 63 A C 2.107 179.638 177.584 -0.087 0.000 1.181 63 A CA 1.639 53.635 52.037 -0.068 0.000 0.627 63 A CB -0.607 18.346 19.000 -0.078 0.000 0.818 63 A HN 0.519 nan 8.150 nan 0.000 0.445 64 I N -1.169 119.337 120.570 -0.106 0.000 2.252 64 I HA -0.280 3.889 4.170 -0.001 0.000 0.245 64 I C 2.739 178.737 176.117 -0.199 0.000 1.102 64 I CA 1.507 62.694 61.300 -0.188 0.000 1.385 64 I CB -0.327 37.445 38.000 -0.379 0.000 1.064 64 I HN 0.337 nan 8.210 nan 0.000 0.414 65 M N 0.356 119.864 119.600 -0.154 0.000 2.117 65 M HA -0.196 4.284 4.480 -0.001 0.000 0.262 65 M C 2.446 178.673 176.300 -0.123 0.000 1.065 65 M CA 1.965 57.184 55.300 -0.135 0.000 1.114 65 M CB -0.445 32.136 32.600 -0.032 0.000 1.361 65 M HN 0.299 nan 8.290 nan 0.000 0.408 66 A N 0.175 122.944 122.820 -0.086 0.000 2.131 66 A HA -0.136 4.183 4.320 -0.001 0.000 0.220 66 A C 1.510 179.050 177.584 -0.074 0.000 1.158 66 A CA 1.556 53.550 52.037 -0.071 0.000 0.665 66 A CB -0.548 18.420 19.000 -0.054 0.000 0.795 66 A HN 0.514 nan 8.150 nan 0.000 0.460 67 N N -1.939 116.711 118.700 -0.083 0.000 2.184 67 N HA 0.095 4.834 4.740 -0.001 0.000 0.206 67 N C -0.548 174.933 175.510 -0.048 0.000 1.151 67 N CA 0.100 53.126 53.050 -0.040 0.000 0.878 67 N CB 0.334 38.814 38.487 -0.012 0.000 1.014 67 N HN 0.340 nan 8.380 nan 0.000 0.512 68 C N 3.507 122.661 119.300 -0.243 0.000 2.301 68 C HA 0.435 4.894 4.460 -0.001 0.000 0.313 68 C C -1.546 173.182 174.990 -0.437 0.000 1.121 68 C CA -1.748 56.893 59.018 -0.629 0.000 1.507 68 C CB 0.249 27.474 27.740 -0.857 0.000 1.975 68 C HN 0.184 nan 8.230 nan 0.000 0.425 69 P HA 0.079 nan 4.420 nan 0.000 0.253 69 P C -0.165 177.022 177.300 -0.189 0.000 1.260 69 P CA 0.709 63.702 63.100 -0.178 0.000 0.800 69 P CB -0.089 31.568 31.700 -0.071 0.000 1.162 70 D N 0.193 120.398 120.400 -0.325 0.000 2.456 70 D HA 0.377 5.016 4.640 -0.001 0.000 0.219 70 D C 1.442 177.599 176.300 -0.239 0.000 1.126 70 D CA -0.397 53.444 54.000 -0.264 0.000 0.890 70 D CB 0.721 41.312 40.800 -0.349 0.000 1.025 70 D HN -0.119 nan 8.370 nan 0.000 0.511 71 A N 3.769 126.503 122.820 -0.144 0.000 1.971 71 A HA -0.313 4.006 4.320 -0.001 0.000 0.222 71 A C 1.943 179.472 177.584 -0.091 0.000 1.182 71 A CA 2.055 54.029 52.037 -0.105 0.000 0.649 71 A CB -0.608 18.351 19.000 -0.069 0.000 0.818 71 A HN 0.704 nan 8.150 nan 0.000 0.458 72 Q N -1.167 118.585 119.800 -0.080 0.000 2.079 72 Q HA -0.145 4.194 4.340 -0.001 0.000 0.200 72 Q C 2.021 177.988 176.000 -0.055 0.000 0.974 72 Q CA 2.069 57.841 55.803 -0.051 0.000 0.840 72 Q CB -0.262 28.463 28.738 -0.021 0.000 0.898 72 Q HN 0.618 nan 8.270 nan 0.000 0.430 73 T N 0.587 115.082 114.554 -0.098 0.000 2.777 73 T HA -0.078 4.271 4.350 -0.001 0.000 0.266 73 T C 1.689 176.373 174.700 -0.027 0.000 1.040 73 T CA 1.163 63.224 62.100 -0.066 0.000 1.141 73 T CB -0.151 68.526 68.868 -0.317 0.000 0.868 73 T HN 0.313 nan 8.240 nan 0.000 0.444 74 R N 0.924 121.357 120.500 -0.112 0.000 2.091 74 R HA -0.041 4.298 4.340 -0.001 0.000 0.238 74 R C 2.735 179.045 176.300 0.017 0.000 1.136 74 R CA 1.272 57.350 56.100 -0.036 0.000 0.959 74 R CB -0.258 29.987 30.300 -0.092 0.000 0.856 74 R HN 0.373 nan 8.270 nan 0.000 0.437 75 R N 0.783 121.270 120.500 -0.022 0.000 2.091 75 R HA -0.150 4.189 4.340 -0.001 0.000 0.238 75 R C 2.230 178.509 176.300 -0.035 0.000 1.136 75 R CA 1.613 57.697 56.100 -0.028 0.000 0.959 75 R CB -0.121 30.155 30.300 -0.040 0.000 0.856 75 R HN 0.253 nan 8.270 nan 0.000 0.437 76 K N -0.581 119.788 120.400 -0.051 0.000 2.062 76 K HA -0.142 4.177 4.320 -0.001 0.000 0.205 76 K C 1.946 178.519 176.600 -0.045 0.000 1.051 76 K CA 0.906 57.122 56.287 -0.118 0.000 0.941 76 K CB -0.172 32.122 32.500 -0.343 0.000 0.719 76 K HN 0.327 nan 8.250 nan 0.000 0.440 77 W N 1.445 122.702 121.300 -0.071 0.000 2.363 77 W HA -0.152 4.507 4.660 -0.002 0.000 0.296 77 W C 1.913 178.414 176.519 -0.030 0.000 1.212 77 W CA 1.014 58.354 57.345 -0.008 0.000 1.260 77 W CB -0.104 29.363 29.460 0.011 0.000 1.131 77 W HN -0.114 nan 8.180 nan 0.000 0.530 78 V N 0.950 120.919 119.914 0.092 0.000 2.720 78 V HA -0.292 3.827 4.120 -0.001 0.000 0.256 78 V C 2.303 178.370 176.094 -0.045 0.000 1.082 78 V CA 2.260 64.573 62.300 0.023 0.000 1.101 78 V CB -0.362 31.471 31.823 0.017 0.000 0.693 78 V HN 0.083 nan 8.190 nan 0.000 0.479 79 Q N 0.569 120.321 119.800 -0.080 0.000 2.135 79 Q HA -0.211 4.128 4.340 -0.001 0.000 0.204 79 Q C 2.200 178.136 176.000 -0.107 0.000 0.981 79 Q CA 1.985 57.733 55.803 -0.093 0.000 0.856 79 Q CB -0.312 28.359 28.738 -0.111 0.000 0.902 79 Q HN 0.684 nan 8.270 nan 0.000 0.425 80 R N -0.607 119.778 120.500 -0.191 0.000 2.096 80 R HA -0.068 4.272 4.340 -0.001 0.000 0.235 80 R C 2.293 178.568 176.300 -0.043 0.000 1.127 80 R CA 1.496 57.500 56.100 -0.161 0.000 0.968 80 R CB -0.428 29.649 30.300 -0.372 0.000 0.861 80 R HN 0.312 nan 8.270 nan 0.000 0.440 81 I N 0.480 121.009 120.570 -0.068 0.000 2.202 81 I HA -0.258 3.912 4.170 -0.001 0.000 0.242 81 I C 1.853 177.981 176.117 0.017 0.000 1.091 81 I CA 0.939 62.221 61.300 -0.029 0.000 1.368 81 I CB -0.232 37.752 38.000 -0.026 0.000 1.058 81 I HN 0.071 nan 8.210 nan 0.000 0.410 82 L N 0.559 121.782 121.223 0.000 0.000 2.079 82 L HA -0.264 4.075 4.340 -0.001 0.000 0.210 82 L C 2.015 178.892 176.870 0.012 0.000 1.081 82 L CA 1.885 56.727 54.840 0.002 0.000 0.752 82 L CB -0.945 41.104 42.059 -0.015 0.000 0.896 82 L HN 0.241 nan 8.230 nan 0.000 0.433 83 D N -2.175 118.237 120.400 0.019 0.000 2.149 83 D HA -0.134 4.505 4.640 -0.001 0.000 0.201 83 D C 2.135 178.430 176.300 -0.007 0.000 0.972 83 D CA 1.057 55.057 54.000 -0.000 0.000 0.835 83 D CB -0.068 40.727 40.800 -0.010 0.000 0.966 83 D HN 0.395 nan 8.370 nan 0.000 0.476 84 H N 0.234 119.284 119.070 -0.033 0.000 2.363 84 H HA 0.003 4.558 4.556 -0.002 0.000 0.301 84 H C 1.228 176.557 175.328 0.002 0.000 1.074 84 H CA 1.241 57.279 56.048 -0.017 0.000 1.354 84 H CB 0.203 29.927 29.762 -0.063 0.000 1.397 84 H HN -0.009 nan 8.280 nan 0.000 0.516 85 D N -0.684 119.778 120.400 0.104 0.000 2.333 85 D HA 0.167 4.807 4.640 -0.001 0.000 0.208 85 D C 0.876 177.208 176.300 0.053 0.000 0.984 85 D CA 1.020 55.059 54.000 0.065 0.000 0.873 85 D CB 0.227 41.050 40.800 0.039 0.000 0.935 85 D HN 0.483 nan 8.370 nan 0.000 0.521 86 G N 0.250 109.075 108.800 0.041 0.000 2.758 86 G HA2 0.050 4.009 3.960 -0.001 0.000 0.686 86 G HA3 0.050 4.009 3.960 -0.001 0.000 0.686 86 G C -0.152 174.760 174.900 0.021 0.000 1.389 86 G CA -0.192 44.926 45.100 0.030 0.000 0.845 86 G HN 0.521 nan 8.290 nan 0.000 0.572 92 G N -0.729 108.096 108.800 0.043 0.000 2.661 92 G HA2 0.502 4.461 3.960 -0.001 0.000 0.262 92 G HA3 0.502 4.461 3.960 -0.001 0.000 0.262 92 G C 0.592 175.537 174.900 0.075 0.000 1.310 92 G CA -0.068 45.071 45.100 0.065 0.000 1.160 92 G HN 1.051 nan 8.290 nan 0.000 0.598 93 G N 0.675 109.482 108.800 0.012 0.000 2.443 93 G HA2 -0.012 3.947 3.960 -0.001 0.000 0.219 93 G HA3 -0.012 3.947 3.960 -0.001 0.000 0.219 93 G C 1.739 176.776 174.900 0.229 0.000 1.131 93 G CA 1.327 46.431 45.100 0.008 0.000 0.775 93 G HN 0.714 nan 8.290 nan 0.000 0.547 94 I N 0.257 120.958 120.570 0.218 0.000 2.439 94 I HA -0.057 4.112 4.170 -0.001 0.000 0.251 94 I C 2.583 178.968 176.117 0.446 0.000 1.139 94 I CA 1.075 62.582 61.300 0.346 0.000 1.438 94 I CB 0.033 38.143 38.000 0.184 0.000 1.085 94 I HN 0.186 nan 8.210 nan 0.000 0.427 95 E N 1.721 122.105 120.200 0.307 0.000 2.118 95 E HA -0.246 4.103 4.350 -0.001 0.000 0.195 95 E C 2.122 178.920 176.600 0.330 0.000 0.992 95 E CA 1.775 58.335 56.400 0.268 0.000 0.804 95 E CB -0.147 29.676 29.700 0.205 0.000 0.741 95 E HN 0.422 nan 8.360 nan 0.000 0.458 96 A N -0.185 122.871 122.820 0.393 0.000 1.908 96 A HA -0.158 4.161 4.320 -0.001 0.000 0.218 96 A C 2.031 179.823 177.584 0.347 0.000 1.181 96 A CA 1.550 53.816 52.037 0.382 0.000 0.627 96 A CB -1.211 17.810 19.000 0.036 0.000 0.818 96 A HN 0.533 nan 8.150 nan 0.000 0.445 97 W N -0.106 121.449 121.300 0.425 0.000 2.381 97 W HA -0.024 4.635 4.660 -0.002 0.000 0.301 97 W C 2.103 178.713 176.519 0.152 0.000 1.205 97 W CA 1.027 58.579 57.345 0.345 0.000 1.285 97 W CB -0.549 29.177 29.460 0.444 0.000 1.133 97 W HN 0.210 nan 8.180 nan 0.000 0.521 98 L N 0.039 121.459 121.223 0.330 0.000 2.042 98 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 98 L C 2.634 179.514 176.870 0.016 0.000 1.076 98 L CA 1.459 56.330 54.840 0.052 0.000 0.749 98 L CB -0.759 41.335 42.059 0.057 0.000 0.893 98 L HN -0.029 nan 8.230 nan 0.000 0.432 99 R N -0.464 120.061 120.500 0.043 0.000 2.092 99 R HA -0.162 4.177 4.340 -0.001 0.000 0.231 99 R C 2.206 178.534 176.300 0.047 0.000 1.119 99 R CA 1.112 57.211 56.100 -0.002 0.000 0.970 99 R CB -0.574 29.652 30.300 -0.123 0.000 0.864 99 R HN 0.229 nan 8.270 nan 0.000 0.440 100 L N 0.781 122.024 121.223 0.033 0.000 2.017 100 L HA -0.053 4.286 4.340 -0.001 0.000 0.208 100 L C 2.241 179.111 176.870 -0.000 0.000 1.073 100 L CA 2.139 56.922 54.840 -0.094 0.000 0.745 100 L CB -1.038 40.647 42.059 -0.623 0.000 0.894 100 L HN 0.180 nan 8.230 nan 0.000 0.432 101 G N -1.146 107.658 108.800 0.008 0.000 2.469 101 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.219 101 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.219 101 G C 1.458 176.364 174.900 0.010 0.000 1.150 101 G CA 1.021 46.120 45.100 -0.002 0.000 0.763 101 G HN 0.566 nan 8.290 nan 0.000 0.561 102 E N 0.330 120.534 120.200 0.007 0.000 2.152 102 E HA 0.070 4.419 4.350 -0.001 0.000 0.192 102 E C 2.843 179.483 176.600 0.066 0.000 0.983 102 E CA 0.580 56.992 56.400 0.021 0.000 0.818 102 E CB -0.111 29.592 29.700 0.004 0.000 0.758 102 E HN 0.439 nan 8.360 nan 0.000 0.467 103 A N 1.098 123.973 122.820 0.091 0.000 2.014 103 A HA -0.085 4.235 4.320 -0.001 0.000 0.218 103 A C 2.344 180.031 177.584 0.172 0.000 1.163 103 A CA 1.114 53.232 52.037 0.134 0.000 0.652 103 A CB -0.316 18.787 19.000 0.171 0.000 0.808 103 A HN 0.229 nan 8.150 nan 0.000 0.449 104 V N -4.246 115.777 119.914 0.182 0.000 3.608 104 V HA 0.522 4.641 4.120 -0.001 0.000 0.269 104 V C 1.257 177.495 176.094 0.240 0.000 1.245 104 V CA 0.850 63.320 62.300 0.283 0.000 1.138 104 V CB -0.550 31.427 31.823 0.257 0.000 0.841 104 V HN 1.374 nan 8.190 nan 0.000 0.451 105 G N 0.394 109.277 108.800 0.138 0.000 2.138 105 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.193 105 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.193 105 G C -0.261 174.658 174.900 0.031 0.000 0.998 105 G CA 0.030 45.176 45.100 0.078 0.000 0.668 105 G HN 0.531 nan 8.290 nan 0.000 0.516 106 L N 2.117 123.348 121.223 0.013 0.000 2.307 106 L HA 0.608 4.947 4.340 -0.001 0.000 0.282 106 L C 1.321 178.163 176.870 -0.047 0.000 1.051 106 L CA -0.410 54.409 54.840 -0.036 0.000 0.804 106 L CB 1.604 43.606 42.059 -0.096 0.000 1.197 106 L HN 0.390 nan 8.230 nan 0.000 0.431 107 S N 2.010 117.682 115.700 -0.047 0.000 2.593 107 S HA 0.226 4.695 4.470 -0.001 0.000 0.269 107 S C 1.016 175.562 174.600 -0.090 0.000 1.334 107 S CA -0.596 57.576 58.200 -0.047 0.000 1.015 107 S CB 1.144 64.331 63.200 -0.022 0.000 0.912 107 S HN 0.621 nan 8.310 nan 0.000 0.541 108 R N 0.521 120.975 120.500 -0.077 0.000 2.139 108 R HA -0.143 4.197 4.340 -0.001 0.000 0.243 108 R C 1.783 178.028 176.300 -0.091 0.000 1.145 108 R CA 1.907 57.946 56.100 -0.100 0.000 0.976 108 R CB -0.532 29.735 30.300 -0.055 0.000 0.866 108 R HN 0.880 nan 8.270 nan 0.000 0.449 109 D N 0.415 120.787 120.400 -0.046 0.000 2.117 109 D HA -0.152 4.487 4.640 -0.001 0.000 0.198 109 D C 1.222 177.506 176.300 -0.027 0.000 0.982 109 D CA 1.293 55.284 54.000 -0.016 0.000 0.828 109 D CB -0.036 40.770 40.800 0.010 0.000 0.967 109 D HN 0.056 nan 8.370 nan 0.000 0.464 110 D N 0.160 120.524 120.400 -0.060 0.000 2.126 110 D HA -0.193 4.446 4.640 -0.001 0.000 0.190 110 D C 2.248 178.412 176.300 -0.227 0.000 1.001 110 D CA 0.844 54.760 54.000 -0.140 0.000 0.841 110 D CB -0.406 40.238 40.800 -0.260 0.000 0.949 110 D HN 0.323 nan 8.370 nan 0.000 0.446 111 L N -0.016 121.037 121.223 -0.284 0.000 2.044 111 L HA -0.097 4.242 4.340 -0.001 0.000 0.205 111 L C 2.621 179.383 176.870 -0.180 0.000 1.075 111 L CA 0.657 55.239 54.840 -0.430 0.000 0.747 111 L CB -0.329 41.187 42.059 -0.906 0.000 0.903 111 L HN 0.048 nan 8.230 nan 0.000 0.435 112 L N -0.500 120.681 121.223 -0.071 0.000 2.217 112 L HA -0.135 4.204 4.340 -0.001 0.000 0.211 112 L C 2.814 179.786 176.870 0.171 0.000 1.107 112 L CA 1.105 56.042 54.840 0.162 0.000 0.783 112 L CB -0.450 41.676 42.059 0.112 0.000 0.919 112 L HN 0.338 nan 8.230 nan 0.000 0.442 113 S N -0.402 115.365 115.700 0.113 0.000 2.399 113 S HA -0.226 4.243 4.470 -0.001 0.000 0.231 113 S C 0.970 175.671 174.600 0.168 0.000 1.022 113 S CA 0.981 59.258 58.200 0.127 0.000 0.983 113 S CB -0.282 62.986 63.200 0.114 0.000 0.803 113 S HN 0.539 nan 8.310 nan 0.000 0.480 114 E N -0.319 120.003 120.200 0.203 0.000 2.971 114 E HA -0.242 4.107 4.350 -0.001 0.000 0.278 114 E C 1.048 177.772 176.600 0.207 0.000 1.009 114 E CA 0.619 57.157 56.400 0.229 0.000 0.862 114 E CB -1.261 28.599 29.700 0.267 0.000 1.436 114 E HN 0.582 nan 8.360 nan 0.000 0.434 115 R N -0.491 120.166 120.500 0.261 0.000 2.115 115 R HA -0.060 4.279 4.340 -0.001 0.000 0.230 115 R C 1.612 178.178 176.300 0.444 0.000 1.111 115 R CA 1.233 57.509 56.100 0.293 0.000 0.976 115 R CB -0.050 30.412 30.300 0.270 0.000 0.870 115 R HN 0.479 nan 8.270 nan 0.000 0.445 116 H N -0.882 118.337 119.070 0.248 0.000 2.553 116 H HA 0.134 4.689 4.556 -0.002 0.000 0.265 116 H C 0.161 175.617 175.328 0.214 0.000 0.964 116 H CA -0.416 55.827 56.048 0.326 0.000 1.156 116 H CB 0.643 30.527 29.762 0.203 0.000 1.411 116 H HN -0.091 nan 8.280 nan 0.000 0.558 117 V N 3.139 123.170 119.914 0.194 0.000 2.529 117 V HA -0.057 4.062 4.120 -0.001 0.000 0.292 117 V C 0.527 176.327 176.094 -0.490 0.000 1.028 117 V CA 0.202 62.420 62.300 -0.136 0.000 1.074 117 V CB 0.653 32.305 31.823 -0.285 0.000 0.958 117 V HN 0.189 nan 8.190 nan 0.000 0.481 118 L N 7.784 128.623 121.223 -0.639 0.000 2.395 118 L HA 0.278 4.617 4.340 -0.001 0.000 0.269 118 L C -1.158 175.202 176.870 -0.849 0.000 1.133 118 L CA -1.470 52.763 54.840 -1.012 0.000 0.812 118 L CB 0.849 42.430 42.059 -0.797 0.000 1.125 118 L HN 0.427 nan 8.230 nan 0.000 0.452 119 P HA -0.147 nan 4.420 nan 0.000 0.215 119 P C 1.453 178.144 177.300 -1.016 0.000 1.153 119 P CA 1.351 63.894 63.100 -0.929 0.000 0.853 119 P CB 0.094 31.440 31.700 -0.589 0.000 0.788 120 G N -0.091 108.372 108.800 -0.562 0.000 2.469 120 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.219 120 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.219 120 G C 1.662 176.430 174.900 -0.220 0.000 1.150 120 G CA 0.958 45.895 45.100 -0.272 0.000 0.763 120 G HN 0.173 nan 8.290 nan 0.000 0.561 121 V N 0.624 120.355 119.914 -0.305 0.000 2.261 121 V HA -0.191 3.928 4.120 -0.001 0.000 0.246 121 V C 2.767 178.773 176.094 -0.146 0.000 1.047 121 V CA 2.262 64.437 62.300 -0.209 0.000 1.015 121 V CB -0.574 31.111 31.823 -0.231 0.000 0.642 121 V HN 0.417 nan 8.190 nan 0.000 0.446 122 R N -0.572 119.700 120.500 -0.380 0.000 2.094 122 R HA -0.217 4.122 4.340 -0.001 0.000 0.239 122 R C 2.256 178.617 176.300 0.102 0.000 1.137 122 R CA 2.298 58.211 56.100 -0.312 0.000 0.943 122 R CB -0.361 29.573 30.300 -0.610 0.000 0.850 122 R HN 0.435 nan 8.270 nan 0.000 0.433 123 F N 0.361 120.345 119.950 0.057 0.000 2.134 123 F HA -0.030 4.496 4.527 -0.001 0.000 0.299 123 F C 2.536 178.408 175.800 0.119 0.000 1.097 123 F CA 0.771 58.833 58.000 0.103 0.000 1.264 123 F CB -1.273 37.772 39.000 0.075 0.000 1.001 123 F HN 0.169 nan 8.300 nan 0.000 0.479 124 A N 0.163 123.133 122.820 0.250 0.000 1.877 124 A HA -0.122 4.197 4.320 -0.001 0.000 0.216 124 A C 2.463 180.163 177.584 0.193 0.000 1.186 124 A CA 2.135 54.266 52.037 0.157 0.000 0.620 124 A CB -1.237 17.798 19.000 0.059 0.000 0.822 124 A HN 0.172 nan 8.150 nan 0.000 0.443 125 V N 0.553 120.623 119.914 0.260 0.000 2.358 125 V HA -0.211 3.908 4.120 -0.001 0.000 0.246 125 V C 2.120 178.416 176.094 0.338 0.000 1.047 125 V CA 2.277 64.789 62.300 0.354 0.000 1.035 125 V CB -0.855 31.233 31.823 0.443 0.000 0.658 125 V HN 0.487 nan 8.190 nan 0.000 0.452 126 D N 0.533 121.148 120.400 0.359 0.000 2.144 126 D HA -0.093 4.546 4.640 -0.001 0.000 0.200 126 D C 2.246 178.732 176.300 0.309 0.000 0.978 126 D CA 1.459 55.648 54.000 0.315 0.000 0.833 126 D CB -0.451 40.563 40.800 0.356 0.000 0.961 126 D HN 0.397 nan 8.370 nan 0.000 0.470 127 A N 0.421 123.443 122.820 0.337 0.000 1.927 127 A HA -0.289 4.030 4.320 -0.001 0.000 0.220 127 A C 2.199 180.131 177.584 0.579 0.000 1.185 127 A CA 1.611 53.892 52.037 0.407 0.000 0.639 127 A CB -1.078 18.147 19.000 0.375 0.000 0.820 127 A HN 0.336 nan 8.150 nan 0.000 0.451 128 Y N -0.154 120.331 120.300 0.309 0.000 2.163 128 Y HA -0.082 4.467 4.550 -0.001 0.000 0.288 128 Y C 2.054 178.155 175.900 0.336 0.000 1.136 128 Y CA 1.386 59.690 58.100 0.339 0.000 1.147 128 Y CB -0.794 37.771 38.460 0.174 0.000 0.987 128 Y HN 0.251 nan 8.280 nan 0.000 0.509 129 L N 1.053 122.395 121.223 0.199 0.000 2.083 129 L HA -0.217 4.122 4.340 -0.001 0.000 0.209 129 L C 1.854 178.787 176.870 0.105 0.000 1.083 129 L CA 2.030 56.890 54.840 0.033 0.000 0.752 129 L CB -0.966 41.093 42.059 0.001 0.000 0.899 129 L HN 0.140 nan 8.230 nan 0.000 0.433 130 N N -0.681 118.135 118.700 0.194 0.000 2.166 130 N HA -0.229 4.510 4.740 -0.001 0.000 0.186 130 N C 1.796 177.409 175.510 0.172 0.000 1.019 130 N CA 1.709 54.858 53.050 0.165 0.000 0.856 130 N CB -0.625 37.971 38.487 0.181 0.000 0.993 130 N HN 0.474 nan 8.380 nan 0.000 0.426 131 F N 1.865 121.900 119.950 0.142 0.000 2.102 131 F HA -0.107 4.420 4.527 -0.001 0.000 0.298 131 F C 2.232 178.057 175.800 0.041 0.000 1.105 131 F CA 1.468 59.510 58.000 0.069 0.000 1.239 131 F CB -0.445 38.619 39.000 0.107 0.000 0.991 131 F HN 0.038 nan 8.300 nan 0.000 0.474 132 A N 0.613 123.474 122.820 0.068 0.000 1.940 132 A HA -0.244 4.075 4.320 -0.001 0.000 0.219 132 A C 2.404 179.898 177.584 -0.150 0.000 1.176 132 A CA 1.828 53.804 52.037 -0.102 0.000 0.631 132 A CB -0.951 17.994 19.000 -0.093 0.000 0.814 132 A HN 0.499 nan 8.150 nan 0.000 0.446 133 R N -0.905 119.540 120.500 -0.091 0.000 2.083 133 R HA -0.102 4.237 4.340 -0.001 0.000 0.237 133 R C 2.310 178.543 176.300 -0.112 0.000 1.137 133 R CA 1.867 57.920 56.100 -0.079 0.000 0.951 133 R CB -0.143 30.138 30.300 -0.032 0.000 0.851 133 R HN 0.507 nan 8.270 nan 0.000 0.434 134 R N -0.894 119.514 120.500 -0.154 0.000 2.225 134 R HA 0.240 4.579 4.340 -0.001 0.000 0.194 134 R C 0.342 176.491 176.300 -0.253 0.000 0.957 134 R CA 0.283 56.286 56.100 -0.161 0.000 1.042 134 R CB 0.540 30.778 30.300 -0.104 0.000 1.004 134 R HN 0.104 nan 8.270 nan 0.000 0.509 135 A N 0.973 123.514 122.820 -0.465 0.000 2.332 135 A HA 0.229 4.548 4.320 -0.001 0.000 0.258 135 A C 0.549 177.918 177.584 -0.358 0.000 1.087 135 A CA -0.571 51.128 52.037 -0.563 0.000 0.802 135 A CB 0.096 18.342 19.000 -1.257 0.000 1.042 135 A HN 0.558 nan 8.150 nan 0.000 0.489 136 C N 2.166 121.289 119.300 -0.295 0.000 2.703 136 C HA 0.189 4.649 4.460 -0.001 0.000 0.411 136 C C 1.641 176.436 174.990 -0.324 0.000 1.290 136 C CA -0.151 58.711 59.018 -0.260 0.000 2.054 136 C CB -0.601 26.971 27.740 -0.279 0.000 2.732 136 C HN 1.020 nan 8.230 nan 0.000 0.650 137 W N 1.824 122.956 121.300 -0.281 0.000 2.363 137 W HA -0.089 4.570 4.660 -0.002 0.000 0.296 137 W C 1.560 177.842 176.519 -0.395 0.000 1.212 137 W CA 1.383 58.526 57.345 -0.336 0.000 1.260 137 W CB -1.234 28.035 29.460 -0.317 0.000 1.131 137 W HN 0.789 nan 8.180 nan 0.000 0.530 138 Q N 1.225 120.230 119.800 -1.325 0.000 2.050 138 Q HA -0.182 4.158 4.340 -0.001 0.000 0.202 138 Q C 2.181 177.795 176.000 -0.643 0.000 0.980 138 Q CA 2.565 57.580 55.803 -1.313 0.000 0.840 138 Q CB -0.711 26.830 28.738 -1.996 0.000 0.898 138 Q HN 0.421 nan 8.270 nan 0.000 0.424 139 E N 0.038 119.950 120.200 -0.481 0.000 2.077 139 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 139 E C 1.924 178.602 176.600 0.129 0.000 0.989 139 E CA 0.943 57.294 56.400 -0.081 0.000 0.800 139 E CB -0.155 29.552 29.700 0.011 0.000 0.746 139 E HN 0.404 nan 8.360 nan 0.000 0.452 140 A N 1.328 124.144 122.820 -0.006 0.000 1.872 140 A HA -0.040 4.279 4.320 -0.001 0.000 0.214 140 A C 2.377 180.044 177.584 0.138 0.000 1.187 140 A CA 1.472 53.600 52.037 0.151 0.000 0.614 140 A CB -0.592 18.346 19.000 -0.103 0.000 0.826 140 A HN 0.290 nan 8.150 nan 0.000 0.442 141 A N -0.669 122.086 122.820 -0.109 0.000 1.883 141 A HA -0.222 4.097 4.320 -0.001 0.000 0.217 141 A C 2.282 179.961 177.584 0.157 0.000 1.186 141 A CA 1.806 53.718 52.037 -0.208 0.000 0.624 141 A CB -1.420 17.194 19.000 -0.643 0.000 0.822 141 A HN 0.621 nan 8.150 nan 0.000 0.444 142 C N 0.331 119.677 119.300 0.077 0.000 2.411 142 C HA -0.086 4.373 4.460 -0.001 0.000 0.279 142 C C 3.227 178.339 174.990 0.203 0.000 1.288 142 C CA 1.317 60.417 59.018 0.136 0.000 1.764 142 C CB -1.459 26.347 27.740 0.109 0.000 1.974 142 C HN 0.800 nan 8.230 nan 0.000 0.498 143 S N 1.592 117.464 115.700 0.287 0.000 2.507 143 S HA -0.122 4.347 4.470 -0.001 0.000 0.235 143 S C 1.658 176.433 174.600 0.292 0.000 0.988 143 S CA 1.411 59.796 58.200 0.308 0.000 0.944 143 S CB -0.656 62.808 63.200 0.441 0.000 0.762 143 S HN 0.790 nan 8.310 nan 0.000 0.526 144 S N 1.801 117.713 115.700 0.353 0.000 2.481 144 S HA 0.132 4.601 4.470 -0.001 0.000 0.231 144 S C 1.641 176.315 174.600 0.124 0.000 0.996 144 S CA 0.366 58.755 58.200 0.313 0.000 0.942 144 S CB -0.887 62.552 63.200 0.399 0.000 0.768 144 S HN 0.563 nan 8.310 nan 0.000 0.520 145 L N 2.282 123.540 121.223 0.058 0.000 2.447 145 L HA -0.091 4.248 4.340 -0.001 0.000 0.225 145 L C 2.833 179.466 176.870 -0.394 0.000 1.148 145 L CA 1.395 56.166 54.840 -0.116 0.000 0.808 145 L CB -1.288 40.716 42.059 -0.093 0.000 0.928 145 L HN 0.608 nan 8.230 nan 0.000 0.448 146 T N -4.005 110.377 114.554 -0.287 0.000 2.977 146 T HA -0.190 4.159 4.350 -0.001 0.000 0.271 146 T C 1.459 175.866 174.700 -0.487 0.000 1.105 146 T CA 0.893 62.712 62.100 -0.469 0.000 1.116 146 T CB -0.239 68.676 68.868 0.078 0.000 0.878 146 T HN 0.417 nan 8.240 nan 0.000 0.509 147 E N 1.122 121.190 120.200 -0.219 0.000 2.219 147 E HA -0.088 4.261 4.350 -0.001 0.000 0.198 147 E C 1.981 178.446 176.600 -0.225 0.000 0.998 147 E CA 1.052 57.386 56.400 -0.110 0.000 0.818 147 E CB -0.511 29.176 29.700 -0.022 0.000 0.741 147 E HN 0.561 nan 8.360 nan 0.000 0.477 148 L N -0.139 120.828 121.223 -0.427 0.000 2.127 148 L HA -0.187 4.152 4.340 -0.001 0.000 0.211 148 L C 1.756 178.469 176.870 -0.262 0.000 1.089 148 L CA 0.885 55.507 54.840 -0.364 0.000 0.757 148 L CB -0.337 41.476 42.059 -0.410 0.000 0.899 148 L HN 0.146 nan 8.230 nan 0.000 0.434 149 F N -0.648 119.104 119.950 -0.329 0.000 2.789 149 F HA 0.182 4.708 4.527 -0.001 0.000 0.300 149 F C 2.280 177.837 175.800 -0.405 0.000 1.132 149 F CA 0.059 57.742 58.000 -0.529 0.000 1.404 149 F CB -1.262 37.076 39.000 -1.103 0.000 1.114 149 F HN -0.052 nan 8.300 nan 0.000 0.584 150 A N 0.598 123.393 122.820 -0.041 0.000 1.873 150 A HA 0.013 4.332 4.320 -0.001 0.000 0.215 150 A C -0.246 177.460 177.584 0.202 0.000 1.186 150 A CA 0.514 52.701 52.037 0.250 0.000 0.616 150 A CB -2.061 17.097 19.000 0.263 0.000 0.823 150 A HN 0.232 nan 8.150 nan 0.000 0.442 161 W N 3.927 125.149 121.300 -0.131 0.000 2.302 161 W HA -0.036 4.624 4.660 -0.000 0.000 0.320 161 W C -0.855 175.425 176.519 -0.399 0.000 1.241 161 W CA 2.144 59.395 57.345 -0.158 0.000 1.264 161 W CB -2.199 27.227 29.460 -0.056 0.000 1.154 161 W HN 0.362 nan 8.180 nan 0.000 0.483 162 P HA -0.260 nan 4.420 nan 0.000 0.217 162 P C 1.541 178.662 177.300 -0.299 0.000 1.148 162 P CA 2.161 65.052 63.100 -0.349 0.000 0.834 162 P CB -0.185 31.350 31.700 -0.275 0.000 0.783 163 Q N -1.053 118.544 119.800 -0.339 0.000 2.204 163 Q HA -0.118 4.221 4.340 -0.001 0.000 0.198 163 Q C 2.027 177.785 176.000 -0.404 0.000 0.946 163 Q CA 0.926 56.513 55.803 -0.360 0.000 0.859 163 Q CB -0.159 28.330 28.738 -0.415 0.000 0.946 163 Q HN 0.441 nan 8.270 nan 0.000 0.474 164 H N -1.883 116.881 119.070 -0.509 0.000 2.448 164 H HA -0.023 4.532 4.556 -0.002 0.000 0.292 164 H C -0.171 174.590 175.328 -0.946 0.000 1.035 164 H CA 0.539 56.100 56.048 -0.812 0.000 1.349 164 H CB 0.511 29.526 29.762 -1.244 0.000 1.425 164 H HN 0.122 nan 8.280 nan 0.000 0.539 165 Y N 0.160 120.253 120.300 -0.345 0.000 2.658 165 Y HA 0.236 4.786 4.550 -0.001 0.000 0.362 165 Y C -2.049 173.325 175.900 -0.877 0.000 1.017 165 Y CA -3.336 54.289 58.100 -0.792 0.000 1.134 165 Y CB 0.657 38.362 38.460 -1.257 0.000 1.144 165 Y HN 0.100 nan 8.280 nan 0.000 0.655 166 P HA -0.129 nan 4.420 nan 0.000 0.234 166 P C 0.964 178.192 177.300 -0.121 0.000 1.167 166 P CA 1.208 64.184 63.100 -0.207 0.000 0.763 166 P CB -0.007 31.649 31.700 -0.073 0.000 0.835 167 W N -0.879 120.427 121.300 0.010 0.000 3.139 167 W HA 0.280 4.937 4.660 -0.004 0.000 0.260 167 W C 0.273 176.796 176.519 0.006 0.000 1.312 167 W CA -0.635 56.712 57.345 0.004 0.000 1.606 167 W CB -1.031 28.428 29.460 -0.003 0.000 1.118 167 W HN -0.225 nan 8.180 nan 0.000 0.675 168 I N 3.099 123.424 120.570 -0.408 0.000 2.588 168 I HA 0.015 4.184 4.170 -0.001 0.000 0.283 168 I C 0.567 176.653 176.117 -0.052 0.000 1.119 168 I CA 0.265 61.412 61.300 -0.256 0.000 1.419 168 I CB 0.606 38.340 38.000 -0.443 0.000 1.394 168 I HN -0.280 nan 8.210 nan 0.000 0.562 169 K N 6.452 126.893 120.400 0.068 0.000 2.276 169 K HA 0.053 4.372 4.320 -0.001 0.000 0.283 169 K C 1.214 177.897 176.600 0.138 0.000 1.044 169 K CA -0.475 55.869 56.287 0.094 0.000 0.944 169 K CB 0.960 33.525 32.500 0.109 0.000 1.012 169 K HN 0.526 nan 8.250 nan 0.000 0.472 170 E N 3.864 124.135 120.200 0.119 0.000 2.055 170 E HA -0.342 4.007 4.350 -0.001 0.000 0.209 170 E C 0.887 177.652 176.600 0.275 0.000 1.036 170 E CA 1.917 58.421 56.400 0.174 0.000 0.849 170 E CB -0.244 29.508 29.700 0.087 0.000 0.767 170 E HN 0.661 nan 8.360 nan 0.000 0.461 171 E N 0.748 121.073 120.200 0.208 0.000 2.051 171 E HA -0.092 4.257 4.350 -0.001 0.000 0.192 171 E C 2.330 179.133 176.600 0.339 0.000 0.991 171 E CA 1.026 57.585 56.400 0.264 0.000 0.799 171 E CB -0.407 29.390 29.700 0.162 0.000 0.748 171 E HN 0.511 nan 8.360 nan 0.000 0.449 172 G N 0.525 109.468 108.800 0.239 0.000 2.422 172 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.218 172 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.218 172 G C 1.413 176.483 174.900 0.283 0.000 1.146 172 G CA 0.873 46.098 45.100 0.209 0.000 0.769 172 G HN 0.265 nan 8.290 nan 0.000 0.547 173 Y N 0.841 121.251 120.300 0.184 0.000 2.114 173 Y HA -0.087 4.463 4.550 -0.001 0.000 0.284 173 Y C 2.305 178.339 175.900 0.223 0.000 1.143 173 Y CA 1.709 59.913 58.100 0.172 0.000 1.135 173 Y CB -0.630 37.915 38.460 0.141 0.000 0.980 173 Y HN 0.184 nan 8.280 nan 0.000 0.499 174 F N -0.138 119.816 119.950 0.006 0.000 2.069 174 F HA -0.283 4.243 4.527 -0.002 0.000 0.298 174 F C 2.291 178.049 175.800 -0.069 0.000 1.113 174 F CA 2.085 60.033 58.000 -0.087 0.000 1.214 174 F CB -1.434 37.601 39.000 0.058 0.000 0.978 174 F HN 0.208 nan 8.300 nan 0.000 0.474 175 Y N -0.132 120.013 120.300 -0.258 0.000 2.151 175 Y HA -0.344 4.205 4.550 -0.002 0.000 0.284 175 Y C 2.287 177.991 175.900 -0.326 0.000 1.166 175 Y CA 2.227 60.120 58.100 -0.346 0.000 1.163 175 Y CB -0.852 37.583 38.460 -0.041 0.000 0.974 175 Y HN 0.277 nan 8.280 nan 0.000 0.511 176 F N 0.753 120.590 119.950 -0.188 0.000 2.113 176 F HA -0.143 4.383 4.527 -0.002 0.000 0.297 176 F C 2.306 177.813 175.800 -0.489 0.000 1.103 176 F CA 1.707 59.512 58.000 -0.324 0.000 1.248 176 F CB -0.429 38.375 39.000 -0.327 0.000 0.999 176 F HN -0.136 nan 8.300 nan 0.000 0.475 177 R N 0.011 120.159 120.500 -0.586 0.000 2.092 177 R HA -0.101 4.238 4.340 -0.001 0.000 0.231 177 R C 2.364 178.289 176.300 -0.626 0.000 1.119 177 R CA 1.375 57.094 56.100 -0.634 0.000 0.970 177 R CB -0.782 29.200 30.300 -0.530 0.000 0.864 177 R HN 0.303 nan 8.270 nan 0.000 0.440 178 S N 0.794 116.039 115.700 -0.759 0.000 2.344 178 S HA -0.119 4.350 4.470 -0.001 0.000 0.217 178 S C 1.874 176.095 174.600 -0.632 0.000 1.033 178 S CA 0.859 58.613 58.200 -0.743 0.000 1.017 178 S CB -0.239 62.338 63.200 -1.037 0.000 0.941 178 S HN 0.194 nan 8.310 nan 0.000 0.430 179 R N 1.434 121.477 120.500 -0.762 0.000 2.293 179 R HA 0.046 4.385 4.340 -0.001 0.000 0.219 179 R C 1.974 177.987 176.300 -0.478 0.000 1.091 179 R CA 0.524 56.252 56.100 -0.620 0.000 1.004 179 R CB -1.213 28.667 30.300 -0.700 0.000 0.865 179 R HN 0.439 nan 8.270 nan 0.000 0.469 180 L N -0.058 120.829 121.223 -0.559 0.000 1.943 180 L HA -0.174 4.165 4.340 -0.001 0.000 0.215 180 L C 0.411 177.091 176.870 -0.316 0.000 1.074 180 L CA 1.770 56.318 54.840 -0.487 0.000 0.759 180 L CB -0.088 41.637 42.059 -0.556 0.000 0.888 180 L HN 0.287 nan 8.230 nan 0.000 0.433 187 V N 1.824 121.740 119.914 0.004 0.000 2.992 187 V HA 0.096 4.215 4.120 -0.001 0.000 0.250 187 V C 1.948 178.071 176.094 0.048 0.000 1.090 187 V CA 0.994 63.303 62.300 0.016 0.000 1.101 187 V CB -0.149 31.659 31.823 -0.024 0.000 0.743 187 V HN 0.185 nan 8.190 nan 0.000 0.468 188 E N -0.147 120.086 120.200 0.055 0.000 2.396 188 E HA -0.246 4.103 4.350 -0.001 0.000 0.200 188 E C 1.926 178.614 176.600 0.147 0.000 1.023 188 E CA 1.088 57.534 56.400 0.076 0.000 0.857 188 E CB -0.156 29.578 29.700 0.057 0.000 0.775 188 E HN 0.782 nan 8.360 nan 0.000 0.525 189 H N -1.076 118.032 119.070 0.065 0.000 2.329 189 H HA 0.010 4.566 4.556 -0.002 0.000 0.306 189 H C 2.007 177.446 175.328 0.186 0.000 1.062 189 H CA 1.058 57.182 56.048 0.126 0.000 1.364 189 H CB 0.218 30.062 29.762 0.137 0.000 1.409 189 H HN 0.172 nan 8.280 nan 0.000 0.519 190 G N 0.589 109.425 108.800 0.060 0.000 2.650 190 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.214 190 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.214 190 G C 1.539 176.464 174.900 0.042 0.000 1.136 190 G CA 0.401 45.519 45.100 0.029 0.000 0.789 190 G HN 0.377 nan 8.290 nan 0.000 0.536 191 L N 0.400 121.649 121.223 0.044 0.000 2.298 191 L HA 0.499 4.838 4.340 -0.001 0.000 0.209 191 L C 2.817 179.728 176.870 0.068 0.000 1.084 191 L CA 1.559 56.421 54.840 0.036 0.000 0.816 191 L CB -0.274 41.790 42.059 0.008 0.000 0.967 191 L HN 0.101 nan 8.230 nan 0.000 0.460 192 A N -0.312 122.557 122.820 0.081 0.000 1.933 192 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 192 A C 2.137 179.788 177.584 0.112 0.000 1.175 192 A CA 1.791 53.891 52.037 0.105 0.000 0.628 192 A CB -0.857 18.222 19.000 0.132 0.000 0.814 192 A HN 0.410 nan 8.150 nan 0.000 0.444 193 L N -0.379 120.890 121.223 0.078 0.000 2.056 193 L HA -0.007 4.333 4.340 -0.001 0.000 0.207 193 L C 2.711 179.654 176.870 0.123 0.000 1.078 193 L CA 2.032 56.912 54.840 0.066 0.000 0.749 193 L CB -1.213 40.819 42.059 -0.044 0.000 0.901 193 L HN 0.374 nan 8.230 nan 0.000 0.433 194 A N -0.801 122.107 122.820 0.146 0.000 1.930 194 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 194 A C 2.275 180.069 177.584 0.350 0.000 1.175 194 A CA 1.556 53.753 52.037 0.267 0.000 0.627 194 A CB -0.356 18.787 19.000 0.238 0.000 0.815 194 A HN 0.449 nan 8.150 nan 0.000 0.443 195 K N -0.191 120.369 120.400 0.267 0.000 2.148 195 K HA 0.056 4.375 4.320 -0.001 0.000 0.204 195 K C 2.138 178.843 176.600 0.176 0.000 1.050 195 K CA 1.011 57.461 56.287 0.272 0.000 0.942 195 K CB -0.205 32.409 32.500 0.190 0.000 0.724 195 K HN 0.433 nan 8.250 nan 0.000 0.446 196 A N 0.234 123.148 122.820 0.156 0.000 1.903 196 A HA -0.112 4.207 4.320 -0.001 0.000 0.213 196 A C 2.004 179.655 177.584 0.113 0.000 1.185 196 A CA 0.819 52.928 52.037 0.121 0.000 0.628 196 A CB -0.509 18.568 19.000 0.129 0.000 0.830 196 A HN 0.376 nan 8.150 nan 0.000 0.446 197 Y N 0.077 120.376 120.300 -0.001 0.000 2.286 197 Y HA -0.016 4.533 4.550 -0.002 0.000 0.293 197 Y C 0.901 176.757 175.900 -0.073 0.000 1.124 197 Y CA 0.308 58.374 58.100 -0.056 0.000 1.178 197 Y CB -0.277 38.115 38.460 -0.113 0.000 1.010 197 Y HN 0.240 nan 8.280 nan 0.000 0.536 198 C N 3.590 122.821 119.300 -0.115 0.000 2.400 198 C HA 0.180 4.639 4.460 -0.001 0.000 0.457 198 C C 0.539 175.298 174.990 -0.385 0.000 1.020 198 C CA -0.152 58.662 59.018 -0.340 0.000 1.258 198 C CB -1.828 25.731 27.740 -0.301 0.000 1.532 198 C HN 0.574 nan 8.230 nan 0.000 0.537 199 D N 0.127 120.325 120.400 -0.337 0.000 2.440 199 D HA 0.066 4.705 4.640 -0.001 0.000 0.216 199 D C 0.465 176.636 176.300 -0.214 0.000 1.150 199 D CA 0.140 54.004 54.000 -0.228 0.000 0.832 199 D CB 0.079 40.784 40.800 -0.158 0.000 0.992 199 D HN 0.530 nan 8.370 nan 0.000 0.502 200 S N -1.586 113.957 115.700 -0.262 0.000 2.599 200 S HA 0.683 5.152 4.470 -0.001 0.000 0.287 200 S C 1.078 175.541 174.600 -0.228 0.000 1.105 200 S CA -0.316 57.760 58.200 -0.206 0.000 0.899 200 S CB 1.814 64.905 63.200 -0.181 0.000 1.100 200 S HN 0.025 nan 8.310 nan 0.000 0.482 201 A N 1.162 123.884 122.820 -0.163 0.000 1.933 201 A HA -0.005 4.314 4.320 -0.001 0.000 0.218 201 A C 1.763 179.270 177.584 -0.127 0.000 1.175 201 A CA 1.870 53.823 52.037 -0.139 0.000 0.628 201 A CB -1.144 17.806 19.000 -0.083 0.000 0.814 201 A HN 0.884 nan 8.150 nan 0.000 0.444 202 E N 0.308 120.438 120.200 -0.117 0.000 2.077 202 E HA -0.128 4.221 4.350 -0.001 0.000 0.193 202 E C 1.975 178.510 176.600 -0.109 0.000 0.989 202 E CA 1.471 57.815 56.400 -0.094 0.000 0.800 202 E CB -0.180 29.469 29.700 -0.084 0.000 0.746 202 E HN 0.630 nan 8.360 nan 0.000 0.452 203 K N 0.407 120.701 120.400 -0.176 0.000 2.007 203 K HA -0.107 4.212 4.320 -0.001 0.000 0.206 203 K C 2.277 178.769 176.600 -0.181 0.000 1.047 203 K CA 1.181 57.347 56.287 -0.202 0.000 0.937 203 K CB -0.131 32.154 32.500 -0.358 0.000 0.718 203 K HN 0.125 nan 8.250 nan 0.000 0.438 204 Q N 0.723 120.314 119.800 -0.348 0.000 2.047 204 Q HA -0.229 4.111 4.340 -0.001 0.000 0.211 204 Q C 1.943 177.948 176.000 0.008 0.000 1.005 204 Q CA 1.719 57.269 55.803 -0.421 0.000 0.866 204 Q CB -0.302 28.062 28.738 -0.623 0.000 0.938 204 Q HN 0.305 nan 8.270 nan 0.000 0.414 205 N N 0.257 118.950 118.700 -0.011 0.000 2.149 205 N HA -0.178 4.561 4.740 -0.001 0.000 0.188 205 N C 1.699 177.248 175.510 0.064 0.000 1.019 205 N CA 1.108 54.186 53.050 0.047 0.000 0.857 205 N CB -0.282 38.212 38.487 0.012 0.000 0.997 205 N HN 0.236 nan 8.380 nan 0.000 0.426 206 R N 0.192 120.717 120.500 0.042 0.000 2.090 206 R HA -0.015 4.324 4.340 -0.001 0.000 0.228 206 R C 2.059 178.426 176.300 0.112 0.000 1.110 206 R CA 0.940 57.076 56.100 0.060 0.000 0.973 206 R CB -0.146 30.179 30.300 0.041 0.000 0.869 206 R HN 0.018 nan 8.270 nan 0.000 0.440 207 M N 0.758 120.454 119.600 0.161 0.000 2.213 207 M HA -0.076 4.403 4.480 -0.001 0.000 0.263 207 M C 1.682 178.122 176.300 0.233 0.000 1.062 207 M CA 1.532 56.977 55.300 0.242 0.000 1.105 207 M CB -0.135 32.693 32.600 0.381 0.000 1.385 207 M HN 0.221 nan 8.290 nan 0.000 0.417 208 L N -0.854 120.507 121.223 0.230 0.000 2.156 208 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 208 L C 2.326 179.271 176.870 0.124 0.000 1.095 208 L CA 1.094 56.042 54.840 0.181 0.000 0.770 208 L CB -0.646 41.524 42.059 0.184 0.000 0.914 208 L HN 0.263 nan 8.230 nan 0.000 0.439 209 E N 1.044 121.303 120.200 0.098 0.000 2.051 209 E HA -0.199 4.150 4.350 -0.001 0.000 0.192 209 E C 2.088 178.728 176.600 0.066 0.000 0.991 209 E CA 1.423 57.860 56.400 0.062 0.000 0.799 209 E CB -0.172 29.551 29.700 0.039 0.000 0.748 209 E HN 0.386 nan 8.360 nan 0.000 0.449 210 I N 0.065 120.674 120.570 0.064 0.000 2.286 210 I HA -0.233 3.936 4.170 -0.001 0.000 0.248 210 I C 2.156 178.356 176.117 0.138 0.000 1.115 210 I CA 0.524 61.843 61.300 0.033 0.000 1.392 210 I CB -0.216 37.826 38.000 0.071 0.000 1.065 210 I HN 0.211 nan 8.210 nan 0.000 0.418 211 L N 0.466 121.773 121.223 0.140 0.000 2.093 211 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 211 L C 2.446 179.390 176.870 0.123 0.000 1.085 211 L CA 1.756 56.682 54.840 0.145 0.000 0.755 211 L CB -0.741 41.420 42.059 0.171 0.000 0.904 211 L HN 0.168 nan 8.230 nan 0.000 0.435 212 Q N -0.872 118.987 119.800 0.099 0.000 2.020 212 Q HA -0.273 4.066 4.340 -0.001 0.000 0.202 212 Q C 2.148 178.164 176.000 0.026 0.000 0.982 212 Q CA 2.190 58.012 55.803 0.033 0.000 0.838 212 Q CB -0.762 27.963 28.738 -0.021 0.000 0.899 212 Q HN 0.494 nan 8.270 nan 0.000 0.423 213 F N 1.311 121.202 119.950 -0.098 0.000 2.048 213 F HA -0.369 4.158 4.527 -0.001 0.000 0.296 213 F C 2.056 177.784 175.800 -0.120 0.000 1.109 213 F CA 2.547 60.469 58.000 -0.130 0.000 1.214 213 F CB -0.681 38.179 39.000 -0.233 0.000 0.963 213 F HN 0.131 nan 8.300 nan 0.000 0.491 214 K N 0.597 120.754 120.400 -0.405 0.000 2.063 214 K HA -0.155 4.164 4.320 -0.001 0.000 0.208 214 K C 2.060 178.489 176.600 -0.285 0.000 1.048 214 K CA 2.101 58.085 56.287 -0.504 0.000 0.928 214 K CB -0.768 31.580 32.500 -0.253 0.000 0.713 214 K HN 0.531 nan 8.250 nan 0.000 0.442 215 L N 0.564 121.741 121.223 -0.076 0.000 2.083 215 L HA -0.214 4.125 4.340 -0.001 0.000 0.209 215 L C 1.869 178.753 176.870 0.024 0.000 1.083 215 L CA 1.457 56.324 54.840 0.046 0.000 0.752 215 L CB -0.536 41.616 42.059 0.155 0.000 0.899 215 L HN 0.240 nan 8.230 nan 0.000 0.433 216 D N 0.185 120.549 120.400 -0.060 0.000 2.117 216 D HA -0.155 4.485 4.640 -0.001 0.000 0.197 216 D C 2.274 178.562 176.300 -0.020 0.000 0.987 216 D CA 1.174 55.158 54.000 -0.028 0.000 0.829 216 D CB -0.104 40.661 40.800 -0.060 0.000 0.961 216 D HN 0.287 nan 8.370 nan 0.000 0.460 217 I N 0.550 121.008 120.570 -0.187 0.000 2.127 217 I HA -0.278 3.891 4.170 -0.001 0.000 0.241 217 I C 2.401 178.435 176.117 -0.138 0.000 1.075 217 I CA 0.873 62.052 61.300 -0.201 0.000 1.334 217 I CB -0.234 37.531 38.000 -0.391 0.000 1.040 217 I HN 0.009 nan 8.210 nan 0.000 0.405 218 L N -0.679 120.439 121.223 -0.174 0.000 2.012 218 L HA -0.279 4.060 4.340 -0.001 0.000 0.210 218 L C 2.557 179.459 176.870 0.053 0.000 1.073 218 L CA 1.596 56.334 54.840 -0.170 0.000 0.748 218 L CB -0.752 41.068 42.059 -0.397 0.000 0.891 218 L HN 0.530 nan 8.230 nan 0.000 0.431 219 W N 0.710 122.006 121.300 -0.007 0.000 2.379 219 W HA -0.182 4.476 4.660 -0.002 0.000 0.307 219 W C 2.718 179.271 176.519 0.056 0.000 1.200 219 W CA 1.767 59.179 57.345 0.111 0.000 1.297 219 W CB -0.200 29.344 29.460 0.141 0.000 1.140 219 W HN 0.122 nan 8.180 nan 0.000 0.507 220 S N 0.695 116.533 115.700 0.230 0.000 2.387 220 S HA -0.259 4.210 4.470 -0.001 0.000 0.230 220 S C 1.849 176.434 174.600 -0.025 0.000 1.035 220 S CA 1.987 60.254 58.200 0.111 0.000 1.014 220 S CB -0.445 62.802 63.200 0.079 0.000 0.836 220 S HN 0.245 nan 8.310 nan 0.000 0.466 221 M N 0.395 119.946 119.600 -0.082 0.000 2.117 221 M HA -0.082 4.397 4.480 -0.001 0.000 0.262 221 M C 1.881 178.019 176.300 -0.271 0.000 1.065 221 M CA 1.405 56.609 55.300 -0.160 0.000 1.114 221 M CB -0.507 31.995 32.600 -0.162 0.000 1.361 221 M HN 0.261 nan 8.290 nan 0.000 0.408 222 L N -0.422 120.575 121.223 -0.376 0.000 2.217 222 L HA -0.179 4.160 4.340 -0.001 0.000 0.211 222 L C 1.835 178.346 176.870 -0.597 0.000 1.107 222 L CA 0.588 54.995 54.840 -0.722 0.000 0.783 222 L CB -0.665 40.676 42.059 -1.197 0.000 0.919 222 L HN 0.240 nan 8.230 nan 0.000 0.442 223 D N 0.467 120.727 120.400 -0.233 0.000 2.097 223 D HA -0.154 4.485 4.640 -0.001 0.000 0.195 223 D C 2.287 178.521 176.300 -0.109 0.000 0.989 223 D CA 1.511 55.509 54.000 -0.004 0.000 0.827 223 D CB -0.064 40.805 40.800 0.116 0.000 0.966 223 D HN 0.270 nan 8.370 nan 0.000 0.456 224 A N 0.784 123.500 122.820 -0.174 0.000 1.892 224 A HA -0.219 4.100 4.320 -0.001 0.000 0.218 224 A C 2.269 179.640 177.584 -0.355 0.000 1.188 224 A CA 1.863 53.750 52.037 -0.250 0.000 0.631 224 A CB -0.626 18.218 19.000 -0.260 0.000 0.822 224 A HN 0.204 nan 8.150 nan 0.000 0.447 225 M N -1.140 118.215 119.600 -0.407 0.000 2.254 225 M HA -0.086 4.393 4.480 -0.001 0.000 0.265 225 M C 2.189 178.307 176.300 -0.305 0.000 1.066 225 M CA 1.668 56.691 55.300 -0.461 0.000 1.123 225 M CB -0.706 31.512 32.600 -0.636 0.000 1.388 225 M HN 0.411 nan 8.290 nan 0.000 0.425 226 T N 0.934 115.356 114.554 -0.221 0.000 2.652 226 T HA -0.127 4.222 4.350 -0.001 0.000 0.267 226 T C 1.912 176.618 174.700 0.009 0.000 1.039 226 T CA 1.266 63.443 62.100 0.128 0.000 1.153 226 T CB -0.126 68.853 68.868 0.185 0.000 0.863 226 T HN 0.270 nan 8.240 nan 0.000 0.428 227 M N 0.949 120.491 119.600 -0.097 0.000 2.108 227 M HA -0.079 4.400 4.480 -0.001 0.000 0.261 227 M C 2.735 178.909 176.300 -0.210 0.000 1.066 227 M CA 1.660 56.880 55.300 -0.134 0.000 1.107 227 M CB -1.283 31.230 32.600 -0.145 0.000 1.356 227 M HN 0.346 nan 8.290 nan 0.000 0.406 228 A N -0.955 121.648 122.820 -0.361 0.000 1.840 228 A HA -0.134 4.185 4.320 -0.001 0.000 0.214 228 A C 1.646 179.002 177.584 -0.380 0.000 1.198 228 A CA 1.374 53.085 52.037 -0.544 0.000 0.608 228 A CB -0.701 17.660 19.000 -1.066 0.000 0.839 228 A HN 0.492 nan 8.150 nan 0.000 0.443 229 Y N -1.667 118.669 120.300 0.060 0.000 2.535 229 Y HA 0.492 5.041 4.550 -0.002 0.000 0.266 229 Y C 2.497 178.453 175.900 0.093 0.000 1.088 229 Y CA -0.141 58.019 58.100 0.100 0.000 1.285 229 Y CB -0.387 38.176 38.460 0.172 0.000 1.166 229 Y HN 0.273 nan 8.280 nan 0.000 0.525 230 A N -0.357 122.608 122.820 0.242 0.000 2.044 230 A HA 0.210 4.530 4.320 -0.001 0.000 0.213 230 A C 1.633 179.250 177.584 0.054 0.000 1.169 230 A CA 0.813 52.927 52.037 0.129 0.000 0.724 230 A CB -0.418 18.669 19.000 0.145 0.000 0.840 230 A HN 0.396 nan 8.150 nan 0.000 0.463 231 L N -2.154 119.080 121.223 0.018 0.000 2.766 231 L HA 0.154 4.493 4.340 -0.001 0.000 0.242 231 L C 0.360 177.180 176.870 -0.083 0.000 1.136 231 L CA -0.076 54.746 54.840 -0.031 0.000 0.933 231 L CB 0.427 42.463 42.059 -0.039 0.000 1.241 231 L HN 0.242 nan 8.230 nan 0.000 0.522 232 Q N 0.830 120.583 119.800 -0.078 0.000 2.503 232 Q HA -0.193 4.146 4.340 -0.001 0.000 0.267 232 Q C 0.106 175.950 176.000 -0.260 0.000 1.030 232 Q CA 0.826 56.572 55.803 -0.094 0.000 1.041 232 Q CB -1.529 27.181 28.738 -0.046 0.000 1.406 232 Q HN 0.441 nan 8.270 nan 0.000 0.524 233 R N 0.344 120.637 120.500 -0.344 0.000 2.989 233 R HA 0.256 4.595 4.340 -0.001 0.000 0.340 233 R C -2.197 173.951 176.300 -0.254 0.000 1.205 233 R CA -1.424 54.297 56.100 -0.632 0.000 1.235 233 R CB 0.952 30.943 30.300 -0.515 0.000 1.394 233 R HN 0.178 nan 8.270 nan 0.000 0.598 234 P HA 0.151 nan 4.420 nan 0.000 0.273 234 P C -2.550 174.781 177.300 0.051 0.000 1.250 234 P CA -1.538 61.519 63.100 -0.071 0.000 0.793 234 P CB 0.124 31.860 31.700 0.061 0.000 1.011 235 P HA -0.082 nan 4.420 nan 0.000 0.263 235 P C -0.544 176.679 177.300 -0.129 0.000 1.175 235 P CA 0.899 63.841 63.100 -0.264 0.000 0.761 235 P CB -0.573 30.958 31.700 -0.283 0.000 0.794 236 Y N -0.082 120.316 120.300 0.163 0.000 4.604 236 Y HA -0.326 4.223 4.550 -0.001 0.000 0.230 236 Y C 2.054 177.973 175.900 0.032 0.000 1.066 236 Y CA 1.149 59.288 58.100 0.065 0.000 1.990 236 Y CB -3.228 35.276 38.460 0.074 0.000 1.619 236 Y HN 0.657 nan 8.280 nan 0.000 0.649 237 H N -0.284 118.858 119.070 0.120 0.000 2.426 237 H HA -0.167 4.388 4.556 -0.001 0.000 0.298 237 H C 1.749 177.123 175.328 0.077 0.000 1.107 237 H CA 1.840 57.941 56.048 0.088 0.000 1.298 237 H CB -0.673 29.118 29.762 0.050 0.000 1.377 237 H HN 0.591 nan 8.280 nan 0.000 0.519 238 T N -1.585 112.629 114.554 -0.567 0.000 3.072 238 T HA 0.112 4.461 4.350 -0.001 0.000 0.266 238 T C 1.868 176.517 174.700 -0.085 0.000 1.127 238 T CA 0.769 62.692 62.100 -0.296 0.000 1.107 238 T CB -0.221 68.450 68.868 -0.329 0.000 0.910 238 T HN 0.240 nan 8.240 nan 0.000 0.513 239 V N -0.580 119.322 119.914 -0.020 0.000 2.911 239 V HA 0.328 4.447 4.120 -0.001 0.000 0.237 239 V C 1.075 177.181 176.094 0.019 0.000 1.156 239 V CA 0.612 62.919 62.300 0.012 0.000 1.180 239 V CB 0.809 32.656 31.823 0.039 0.000 0.932 239 V HN 0.547 nan 8.190 nan 0.000 0.483 240 T N -1.109 113.476 114.554 0.051 0.000 2.903 240 T HA 0.302 4.651 4.350 -0.001 0.000 0.299 240 T C -0.416 174.322 174.700 0.062 0.000 1.093 240 T CA -0.438 61.685 62.100 0.038 0.000 1.002 240 T CB 1.879 70.753 68.868 0.009 0.000 1.127 240 T HN 0.161 nan 8.240 nan 0.000 0.488 241 D N 1.702 122.124 120.400 0.036 0.000 2.347 241 D HA 0.132 4.771 4.640 -0.001 0.000 0.213 241 D C 0.318 176.628 176.300 0.016 0.000 0.985 241 D CA 0.688 54.713 54.000 0.041 0.000 0.879 241 D CB 0.477 41.291 40.800 0.022 0.000 0.919 241 D HN 0.376 nan 8.370 nan 0.000 0.526 242 K N 0.468 120.854 120.400 -0.024 0.000 2.087 242 K HA 0.545 4.864 4.320 -0.001 0.000 0.255 242 K C -0.217 176.269 176.600 -0.190 0.000 0.988 242 K CA -0.618 55.609 56.287 -0.101 0.000 0.915 242 K CB 1.682 34.113 32.500 -0.115 0.000 1.043 242 K HN -0.161 nan 8.250 nan 0.000 0.457 243 A N 1.211 123.790 122.820 -0.401 0.000 2.484 243 A HA 0.335 4.654 4.320 -0.001 0.000 0.268 243 A C 0.483 177.623 177.584 -0.741 0.000 1.114 243 A CA 0.315 51.762 52.037 -0.982 0.000 0.780 243 A CB -0.198 18.067 19.000 -1.225 0.000 1.061 243 A HN 0.817 nan 8.150 nan 0.000 0.505 244 A N 3.017 125.507 122.820 -0.551 0.000 2.551 244 A HA 0.437 4.756 4.320 -0.001 0.000 0.252 244 A C 0.320 177.865 177.584 -0.065 0.000 1.199 244 A CA -0.297 51.588 52.037 -0.253 0.000 0.972 244 A CB -0.360 18.545 19.000 -0.158 0.000 1.153 244 A HN 1.118 nan 8.150 nan 0.000 0.559 245 W N 1.467 122.871 121.300 0.175 0.000 2.112 245 W HA 0.460 5.119 4.660 -0.002 0.000 0.349 245 W C 0.487 177.067 176.519 0.102 0.000 1.289 245 W CA -0.271 57.186 57.345 0.186 0.000 1.256 245 W CB -0.135 29.370 29.460 0.075 0.000 1.148 245 W HN 0.400 nan 8.180 nan 0.000 0.590 246 H N 0.265 119.526 119.070 0.318 0.000 2.707 246 H HA 0.233 4.788 4.556 -0.001 0.000 0.359 246 H C 0.274 175.746 175.328 0.240 0.000 1.113 246 H CA 0.588 56.757 56.048 0.201 0.000 1.422 246 H CB 1.027 30.894 29.762 0.174 0.000 1.443 246 H HN 0.649 nan 8.280 nan 0.000 0.591 247 T N 0.267 114.853 114.554 0.053 0.000 3.288 247 T HA 0.236 4.585 4.350 -0.001 0.000 0.293 247 T C -0.341 174.398 174.700 0.065 0.000 1.008 247 T CA -0.536 61.583 62.100 0.030 0.000 0.929 247 T CB -0.397 68.519 68.868 0.081 0.000 1.152 247 T HN 0.579 nan 8.240 nan 0.000 0.517 248 T N 2.060 116.693 114.554 0.133 0.000 2.861 248 T HA 0.454 4.803 4.350 -0.001 0.000 0.287 248 T C -0.268 174.581 174.700 0.248 0.000 1.003 248 T CA -0.887 61.329 62.100 0.194 0.000 0.977 248 T CB 1.859 70.847 68.868 0.199 0.000 0.996 248 T HN 0.152 nan 8.240 nan 0.000 0.448 249 R N 2.909 123.538 120.500 0.214 0.000 2.609 249 R HA 0.209 4.548 4.340 -0.001 0.000 0.271 249 R C 1.006 177.414 176.300 0.181 0.000 1.403 249 R CA -0.205 56.030 56.100 0.225 0.000 1.138 249 R CB -0.260 30.157 30.300 0.196 0.000 1.142 249 R HN 0.589 nan 8.270 nan 0.000 0.559 250 L N 1.941 123.282 121.223 0.197 0.000 2.083 250 L HA -0.204 4.135 4.340 -0.001 0.000 0.209 250 L C 2.343 179.273 176.870 0.101 0.000 1.083 250 L CA 1.232 56.156 54.840 0.139 0.000 0.752 250 L CB -0.358 41.772 42.059 0.118 0.000 0.899 250 L HN 0.439 nan 8.230 nan 0.000 0.433 251 V N -3.515 116.459 119.914 0.101 0.000 2.719 251 V HA -0.106 4.013 4.120 -0.001 0.000 0.252 251 V C 1.960 178.092 176.094 0.064 0.000 1.065 251 V CA 1.095 63.440 62.300 0.074 0.000 1.086 251 V CB -0.395 31.470 31.823 0.069 0.000 0.700 251 V HN 0.349 nan 8.190 nan 0.000 0.467 252 L N -0.560 120.708 121.223 0.074 0.000 2.416 252 L HA 0.373 4.713 4.340 -0.001 0.000 0.216 252 L C 1.363 178.266 176.870 0.055 0.000 1.098 252 L CA 0.662 55.537 54.840 0.058 0.000 0.840 252 L CB 0.152 42.246 42.059 0.059 0.000 0.981 252 L HN 0.478 nan 8.230 nan 0.000 0.462 253 E N 0.000 120.241 120.200 0.068 0.000 2.725 253 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 253 E CA 0.000 56.438 56.400 0.064 0.000 0.976 253 E CB 0.000 29.746 29.700 0.077 0.000 0.812 253 E HN 0.000 nan 8.360 nan 0.000 0.440