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 1okv_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 AFGVPVRTYT 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 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.034 0.000 0.988 1 M CB 0.000 32.410 32.600 -0.317 0.000 1.302 2 E N 1.289 121.455 120.200 -0.057 0.000 2.171 2 E HA -0.101 4.248 4.350 -0.001 0.000 0.197 2 E C 1.067 177.603 176.600 -0.106 0.000 0.997 2 E CA 1.513 57.873 56.400 -0.067 0.000 0.810 2 E CB -0.491 29.173 29.700 -0.060 0.000 0.738 2 E HN 0.443 nan 8.360 nan 0.000 0.467 3 N N -0.171 118.413 118.700 -0.193 0.000 2.449 3 N HA 0.035 4.775 4.740 -0.001 0.000 0.191 3 N C -0.808 174.425 175.510 -0.463 0.000 1.161 3 N CA 0.367 53.213 53.050 -0.340 0.000 0.863 3 N CB 0.112 38.320 38.487 -0.466 0.000 0.980 3 N HN 0.088 nan 8.380 nan 0.000 0.458 4 F N 0.411 120.299 119.950 -0.102 0.000 2.458 4 F HA 0.343 4.869 4.527 -0.000 0.000 0.336 4 F C 0.433 176.174 175.800 -0.098 0.000 1.114 4 F CA -1.106 56.834 58.000 -0.100 0.000 0.987 4 F CB 1.657 40.582 39.000 -0.125 0.000 1.130 4 F HN -0.248 nan 8.300 nan 0.000 0.458 5 Q N 3.378 123.241 119.800 0.105 0.000 2.322 5 Q HA 0.361 4.701 4.340 -0.001 0.000 0.265 5 Q C -1.080 174.937 176.000 0.028 0.000 0.985 5 Q CA -0.676 55.146 55.803 0.031 0.000 0.849 5 Q CB 1.242 29.981 28.738 0.002 0.000 1.274 5 Q HN 0.484 nan 8.270 nan 0.000 0.449 6 K N 2.523 122.909 120.400 -0.023 0.000 2.368 6 K HA 0.142 4.462 4.320 -0.001 0.000 0.282 6 K C 0.076 176.682 176.600 0.009 0.000 1.035 6 K CA -0.120 56.140 56.287 -0.045 0.000 0.973 6 K CB 0.950 33.328 32.500 -0.203 0.000 0.957 6 K HN 0.532 nan 8.250 nan 0.000 0.474 7 V N 2.212 122.155 119.914 0.050 0.000 2.627 7 V HA 0.007 4.126 4.120 -0.001 0.000 0.239 7 V C 0.248 176.398 176.094 0.092 0.000 1.077 7 V CA 0.770 63.095 62.300 0.043 0.000 1.103 7 V CB -0.122 31.699 31.823 -0.004 0.000 0.802 7 V HN 0.955 nan 8.190 nan 0.000 0.482 8 E N 0.402 120.697 120.200 0.159 0.000 2.396 8 E HA 0.315 4.665 4.350 -0.001 0.000 0.280 8 E C -1.165 175.541 176.600 0.178 0.000 1.065 8 E CA -0.902 55.600 56.400 0.171 0.000 0.831 8 E CB 1.672 31.422 29.700 0.083 0.000 1.272 8 E HN 0.137 nan 8.360 nan 0.000 0.443 9 K N 2.280 122.690 120.400 0.016 0.000 2.298 9 K HA 0.304 4.624 4.320 -0.001 0.000 0.280 9 K C 0.009 176.545 176.600 -0.107 0.000 1.032 9 K CA -0.137 55.967 56.287 -0.304 0.000 0.958 9 K CB 0.379 32.641 32.500 -0.396 0.000 0.978 9 K HN 0.575 nan 8.250 nan 0.000 0.472 10 I N 1.857 122.373 120.570 -0.090 0.000 2.976 10 I HA 0.526 4.696 4.170 -0.001 0.000 0.328 10 I C 0.192 176.293 176.117 -0.027 0.000 1.396 10 I CA -0.536 60.768 61.300 0.006 0.000 0.869 10 I CB 0.433 38.505 38.000 0.119 0.000 2.156 10 I HN 0.851 nan 8.210 nan 0.000 0.595 11 G N 2.030 110.791 108.800 -0.065 0.000 2.756 11 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.678 11 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.678 11 G C -0.742 174.110 174.900 -0.080 0.000 1.349 11 G CA -0.083 44.981 45.100 -0.060 0.000 0.847 11 G HN 0.812 nan 8.290 nan 0.000 0.548 12 E N -0.792 119.371 120.200 -0.061 0.000 2.476 12 E HA 0.879 5.229 4.350 -0.001 0.000 0.246 12 E C 0.553 177.125 176.600 -0.046 0.000 0.872 12 E CA -0.729 55.639 56.400 -0.053 0.000 0.867 12 E CB 1.900 31.571 29.700 -0.049 0.000 1.533 12 E HN 2.267 nan 8.360 nan 0.000 0.399 13 G N 0.002 108.777 108.800 -0.041 0.000 2.404 13 G HA2 0.149 4.108 3.960 -0.001 0.000 0.253 13 G HA3 0.149 4.108 3.960 -0.001 0.000 0.253 13 G C -0.704 174.148 174.900 -0.080 0.000 1.253 13 G CA -0.282 44.779 45.100 -0.065 0.000 0.917 13 G HN 0.684 nan 8.290 nan 0.000 0.480 14 T N -1.032 113.425 114.554 -0.161 0.000 2.937 14 T HA 0.340 4.689 4.350 -0.001 0.000 0.316 14 T C 1.068 175.618 174.700 -0.250 0.000 1.079 14 T CA 2.109 64.022 62.100 -0.311 0.000 1.131 14 T CB -0.113 68.447 68.868 -0.513 0.000 1.000 14 T HN 1.673 nan 8.240 nan 0.000 0.549 15 Y N 1.409 121.714 120.300 0.007 0.000 3.297 15 Y HA -0.223 4.327 4.550 -0.000 0.000 0.442 15 Y C 1.437 177.342 175.900 0.008 0.000 1.265 15 Y CA 1.902 60.010 58.100 0.012 0.000 2.337 15 Y CB -2.116 36.363 38.460 0.031 0.000 0.876 15 Y HN 1.597 nan 8.280 nan 0.000 0.487 16 G N -1.054 107.823 108.800 0.128 0.000 2.317 16 G HA2 0.190 4.150 3.960 -0.001 0.000 0.196 16 G HA3 0.190 4.150 3.960 -0.001 0.000 0.196 16 G C -0.763 174.164 174.900 0.046 0.000 1.255 16 G CA 0.154 45.298 45.100 0.073 0.000 1.243 16 G HN 1.071 nan 8.290 nan 0.000 0.535 17 V N 0.137 120.074 119.914 0.038 0.000 2.405 17 V HA 0.612 4.732 4.120 -0.001 0.000 0.264 17 V C 0.842 176.898 176.094 -0.062 0.000 1.048 17 V CA -0.843 61.417 62.300 -0.067 0.000 0.966 17 V CB 0.694 32.442 31.823 -0.125 0.000 1.015 17 V HN 0.987 nan 8.190 nan 0.000 0.477 18 V N 6.074 125.936 119.914 -0.087 0.000 2.530 18 V HA 0.341 4.461 4.120 -0.001 0.000 0.282 18 V C -0.300 175.717 176.094 -0.128 0.000 1.048 18 V CA -0.110 62.184 62.300 -0.009 0.000 0.997 18 V CB 0.228 32.062 31.823 0.019 0.000 0.987 18 V HN 0.781 nan 8.190 nan 0.000 0.477 19 Y N 2.863 123.205 120.300 0.071 0.000 2.409 19 Y HA 0.466 5.016 4.550 -0.001 0.000 0.339 19 Y C 0.360 176.290 175.900 0.050 0.000 1.033 19 Y CA -0.832 57.301 58.100 0.056 0.000 1.094 19 Y CB 1.638 40.122 38.460 0.041 0.000 1.210 19 Y HN 0.546 nan 8.280 nan 0.000 0.456 20 K N 2.143 122.652 120.400 0.181 0.000 2.298 20 K HA 0.741 5.060 4.320 -0.001 0.000 0.280 20 K C -1.021 175.599 176.600 0.034 0.000 1.032 20 K CA -0.107 56.198 56.287 0.031 0.000 0.958 20 K CB 0.449 32.880 32.500 -0.116 0.000 0.978 20 K HN 0.783 nan 8.250 nan 0.000 0.472 21 A N 3.738 126.548 122.820 -0.016 0.000 2.594 21 A HA 0.621 4.941 4.320 -0.001 0.000 0.291 21 A C -1.556 176.054 177.584 0.044 0.000 1.105 21 A CA -1.148 50.905 52.037 0.026 0.000 0.694 21 A CB 1.254 20.280 19.000 0.043 0.000 1.291 21 A HN 0.913 nan 8.150 nan 0.000 0.410 22 R N 1.428 121.982 120.500 0.090 0.000 2.513 22 R HA 0.469 4.809 4.340 -0.001 0.000 0.301 22 R C -0.995 175.368 176.300 0.106 0.000 0.968 22 R CA -0.753 55.393 56.100 0.078 0.000 0.872 22 R CB 1.293 31.595 30.300 0.003 0.000 1.177 22 R HN 0.588 nan 8.270 nan 0.000 0.444 23 N N 3.029 121.772 118.700 0.072 0.000 2.438 23 N HA -0.026 4.713 4.740 -0.001 0.000 0.267 23 N C 0.060 175.484 175.510 -0.143 0.000 1.222 23 N CA 0.245 53.191 53.050 -0.174 0.000 0.930 23 N CB 1.013 39.400 38.487 -0.167 0.000 1.083 23 N HN 0.688 nan 8.380 nan 0.000 0.476 24 K N 3.282 123.571 120.400 -0.185 0.000 2.283 24 K HA -0.039 4.281 4.320 -0.001 0.000 0.202 24 K C 1.351 177.882 176.600 -0.114 0.000 1.048 24 K CA 0.907 57.120 56.287 -0.123 0.000 0.948 24 K CB 0.324 32.753 32.500 -0.118 0.000 0.742 24 K HN 0.535 nan 8.250 nan 0.000 0.458 25 L N -0.028 121.107 121.223 -0.146 0.000 2.253 25 L HA -0.032 4.308 4.340 -0.001 0.000 0.205 25 L C 2.356 179.175 176.870 -0.085 0.000 1.078 25 L CA 1.045 55.818 54.840 -0.112 0.000 0.805 25 L CB -0.163 41.819 42.059 -0.128 0.000 0.963 25 L HN 0.217 nan 8.230 nan 0.000 0.459 26 T N -4.773 109.727 114.554 -0.089 0.000 3.014 26 T HA 0.303 4.652 4.350 -0.001 0.000 0.250 26 T C 1.500 176.177 174.700 -0.038 0.000 1.060 26 T CA 0.568 62.634 62.100 -0.056 0.000 1.040 26 T CB 0.938 69.776 68.868 -0.049 0.000 0.971 26 T HN 0.378 nan 8.240 nan 0.000 0.497 27 G N 1.572 110.347 108.800 -0.042 0.000 2.241 27 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.244 27 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.244 27 G C -0.064 174.831 174.900 -0.007 0.000 0.998 27 G CA 0.191 45.276 45.100 -0.025 0.000 0.621 27 G HN 0.893 nan 8.290 nan 0.000 0.519 28 E N 0.742 120.946 120.200 0.007 0.000 2.502 28 E HA 0.340 4.689 4.350 -0.001 0.000 0.261 28 E C 0.261 176.895 176.600 0.056 0.000 0.974 28 E CA -0.095 56.329 56.400 0.039 0.000 0.936 28 E CB 0.539 30.275 29.700 0.061 0.000 0.926 28 E HN 0.206 nan 8.360 nan 0.000 0.459 29 V N 5.139 125.078 119.914 0.042 0.000 2.539 29 V HA 0.427 4.547 4.120 -0.001 0.000 0.292 29 V C 0.004 176.139 176.094 0.068 0.000 1.045 29 V CA -0.498 61.795 62.300 -0.012 0.000 0.945 29 V CB 1.617 33.352 31.823 -0.148 0.000 0.993 29 V HN 0.558 nan 8.190 nan 0.000 0.464 30 V N 2.616 122.559 119.914 0.048 0.000 3.159 30 V HA 0.853 4.973 4.120 -0.001 0.000 0.308 30 V C -0.498 175.674 176.094 0.130 0.000 1.190 30 V CA -0.535 61.844 62.300 0.132 0.000 1.037 30 V CB 2.540 34.428 31.823 0.109 0.000 1.060 30 V HN 0.987 nan 8.190 nan 0.000 0.437 31 A N 4.019 126.974 122.820 0.226 0.000 2.273 31 A HA 0.804 5.124 4.320 -0.001 0.000 0.315 31 A C -1.060 176.638 177.584 0.190 0.000 1.256 31 A CA -0.388 51.798 52.037 0.249 0.000 0.851 31 A CB 0.493 19.678 19.000 0.309 0.000 1.172 31 A HN 0.717 nan 8.150 nan 0.000 0.508 32 L N 2.943 124.247 121.223 0.135 0.000 2.264 32 L HA 0.374 4.714 4.340 -0.001 0.000 0.289 32 L C 0.187 177.175 176.870 0.198 0.000 1.044 32 L CA -0.252 54.651 54.840 0.105 0.000 0.807 32 L CB 1.423 43.505 42.059 0.039 0.000 1.192 32 L HN 0.660 nan 8.230 nan 0.000 0.425 33 K N 4.069 124.586 120.400 0.195 0.000 2.185 33 K HA 0.373 4.692 4.320 -0.001 0.000 0.269 33 K C -0.665 175.976 176.600 0.069 0.000 0.987 33 K CA -0.692 55.695 56.287 0.166 0.000 0.865 33 K CB 2.173 34.791 32.500 0.196 0.000 1.090 33 K HN 0.375 nan 8.250 nan 0.000 0.450 34 K N 4.688 125.125 120.400 0.061 0.000 2.323 34 K HA 0.358 4.678 4.320 -0.001 0.000 0.259 34 K C -1.068 175.477 176.600 -0.090 0.000 0.947 34 K CA -0.504 55.739 56.287 -0.073 0.000 0.819 34 K CB 0.816 33.319 32.500 0.005 0.000 1.109 34 K HN 0.529 nan 8.250 nan 0.000 0.429 35 I N 5.535 125.983 120.570 -0.203 0.000 2.460 35 I HA 0.248 4.418 4.170 -0.001 0.000 0.277 35 I C 1.245 177.289 176.117 -0.121 0.000 1.057 35 I CA -0.666 60.570 61.300 -0.107 0.000 1.179 35 I CB 1.302 39.223 38.000 -0.132 0.000 1.329 35 I HN 0.669 nan 8.210 nan 0.000 0.478 36 R N 5.518 125.976 120.500 -0.069 0.000 2.193 36 R HA -0.056 4.284 4.340 -0.001 0.000 0.229 36 R C 1.286 177.572 176.300 -0.023 0.000 1.110 36 R CA 0.723 56.791 56.100 -0.053 0.000 0.988 36 R CB -0.064 30.227 30.300 -0.015 0.000 0.871 36 R HN 0.729 nan 8.270 nan 0.000 0.458 37 L N -1.503 119.721 121.223 0.002 0.000 7.463 37 L HA -0.317 4.023 4.340 -0.001 0.000 0.090 37 L C -0.669 176.213 176.870 0.019 0.000 1.277 37 L CA 1.460 56.312 54.840 0.020 0.000 1.534 37 L CB -1.021 41.045 42.059 0.012 0.000 2.792 37 L HN 0.233 nan 8.230 nan 0.000 1.138 38 D N -0.680 119.733 120.400 0.022 0.000 2.476 38 D HA 0.471 5.111 4.640 -0.001 0.000 0.251 38 D C 0.447 176.758 176.300 0.018 0.000 1.291 38 D CA 0.085 54.097 54.000 0.019 0.000 0.939 38 D CB 1.584 42.398 40.800 0.022 0.000 1.221 38 D HN 0.812 nan 8.370 nan 0.000 0.567 39 T N 0.907 115.470 114.554 0.015 0.000 3.366 39 T HA 0.160 4.510 4.350 -0.001 0.000 0.249 39 T C 0.754 175.462 174.700 0.014 0.000 1.028 39 T CA 0.172 62.281 62.100 0.015 0.000 0.938 39 T CB -0.118 68.759 68.868 0.014 0.000 1.046 39 T HN 0.562 nan 8.240 nan 0.000 0.587 40 E N -0.822 119.387 120.200 0.014 0.000 2.626 40 E HA 0.091 4.440 4.350 -0.001 0.000 0.198 40 E C 1.040 177.648 176.600 0.013 0.000 0.943 40 E CA 0.148 56.556 56.400 0.013 0.000 1.515 40 E CB 0.058 29.765 29.700 0.012 0.000 1.677 40 E HN 0.244 nan 8.360 nan 0.000 0.897 41 T N -0.610 113.954 114.554 0.015 0.000 3.393 41 T HA 0.219 4.569 4.350 -0.001 0.000 0.231 41 T C 0.992 175.703 174.700 0.019 0.000 0.983 41 T CA 0.519 62.629 62.100 0.016 0.000 1.272 41 T CB -0.168 68.710 68.868 0.016 0.000 1.214 41 T HN -0.073 nan 8.240 nan 0.000 0.368 42 E N 0.384 120.597 120.200 0.022 0.000 2.389 42 E HA 0.433 4.782 4.350 -0.001 0.000 0.199 42 E C 1.034 177.653 176.600 0.030 0.000 0.978 42 E CA 0.714 57.130 56.400 0.026 0.000 0.912 42 E CB 0.221 29.938 29.700 0.029 0.000 0.907 42 E HN 0.651 nan 8.360 nan 0.000 0.494 43 G N 0.050 108.868 108.800 0.030 0.000 2.593 43 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.237 43 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.237 43 G C -0.296 174.629 174.900 0.042 0.000 1.312 43 G CA -0.385 44.735 45.100 0.034 0.000 0.896 43 G HN 0.116 nan 8.290 nan 0.000 0.574 44 V N 4.008 123.951 119.914 0.048 0.000 2.540 44 V HA 0.324 4.443 4.120 -0.001 0.000 0.297 44 V C -0.563 175.573 176.094 0.069 0.000 1.024 44 V CA 0.176 62.509 62.300 0.056 0.000 1.105 44 V CB 0.562 32.420 31.823 0.058 0.000 0.938 44 V HN 0.771 nan 8.190 nan 0.000 0.482 45 P HA 0.158 nan 4.420 nan 0.000 0.274 45 P C 0.831 178.198 177.300 0.112 0.000 1.246 45 P CA -0.306 62.855 63.100 0.101 0.000 0.795 45 P CB 0.765 32.542 31.700 0.129 0.000 1.006 46 S N -0.843 114.915 115.700 0.097 0.000 2.428 46 S HA -0.135 4.335 4.470 -0.001 0.000 0.230 46 S C 1.677 176.350 174.600 0.121 0.000 1.014 46 S CA 1.547 59.804 58.200 0.095 0.000 0.957 46 S CB -1.836 61.411 63.200 0.078 0.000 0.784 46 S HN 0.664 nan 8.310 nan 0.000 0.499 47 T N 0.557 115.193 114.554 0.137 0.000 2.746 47 T HA 0.115 4.465 4.350 -0.001 0.000 0.267 47 T C 2.009 176.884 174.700 0.291 0.000 1.039 47 T CA 1.092 63.282 62.100 0.150 0.000 1.142 47 T CB -0.872 68.010 68.868 0.022 0.000 0.866 47 T HN 0.549 nan 8.240 nan 0.000 0.444 48 A N 1.441 124.482 122.820 0.368 0.000 1.968 48 A HA 0.182 4.502 4.320 -0.001 0.000 0.217 48 A C 2.367 180.030 177.584 0.132 0.000 1.169 48 A CA 0.768 52.961 52.037 0.260 0.000 0.638 48 A CB -0.610 18.457 19.000 0.111 0.000 0.812 48 A HN 0.443 nan 8.150 nan 0.000 0.446 49 I N -0.038 120.603 120.570 0.119 0.000 2.208 49 I HA -0.214 3.956 4.170 -0.001 0.000 0.245 49 I C 2.552 178.723 176.117 0.089 0.000 1.097 49 I CA 1.548 62.899 61.300 0.085 0.000 1.363 49 I CB -1.128 36.918 38.000 0.077 0.000 1.051 49 I HN 0.357 nan 8.210 nan 0.000 0.413 50 R N 0.322 120.892 120.500 0.117 0.000 2.052 50 R HA -0.132 4.208 4.340 -0.001 0.000 0.226 50 R C 2.217 178.602 176.300 0.142 0.000 1.145 50 R CA 1.131 57.305 56.100 0.122 0.000 0.952 50 R CB -0.395 29.982 30.300 0.127 0.000 0.847 50 R HN 0.271 nan 8.270 nan 0.000 0.431 51 E N 1.042 121.359 120.200 0.196 0.000 2.130 51 E HA -0.215 4.135 4.350 -0.001 0.000 0.196 51 E C 1.749 178.420 176.600 0.118 0.000 0.998 51 E CA 1.512 58.053 56.400 0.234 0.000 0.806 51 E CB -0.033 29.886 29.700 0.365 0.000 0.738 51 E HN 0.289 nan 8.360 nan 0.000 0.459 52 I N 0.501 121.113 120.570 0.070 0.000 2.233 52 I HA -0.216 3.954 4.170 -0.001 0.000 0.243 52 I C 2.671 178.782 176.117 -0.010 0.000 1.093 52 I CA 1.221 62.517 61.300 -0.007 0.000 1.380 52 I CB -0.679 37.301 38.000 -0.033 0.000 1.067 52 I HN 0.233 nan 8.210 nan 0.000 0.413 53 S N 1.705 117.415 115.700 0.018 0.000 2.368 53 S HA -0.088 4.382 4.470 -0.001 0.000 0.224 53 S C 2.015 176.618 174.600 0.005 0.000 1.029 53 S CA 0.862 59.071 58.200 0.015 0.000 0.988 53 S CB -0.802 62.416 63.200 0.031 0.000 0.838 53 S HN 0.381 nan 8.310 nan 0.000 0.462 54 L N 0.003 121.233 121.223 0.012 0.000 2.068 54 L HA 0.050 4.390 4.340 -0.001 0.000 0.204 54 L C 2.578 179.383 176.870 -0.107 0.000 1.076 54 L CA 0.566 55.400 54.840 -0.011 0.000 0.753 54 L CB -0.706 41.385 42.059 0.053 0.000 0.910 54 L HN 0.272 nan 8.230 nan 0.000 0.439 55 L N 0.365 121.488 121.223 -0.167 0.000 2.079 55 L HA -0.211 4.128 4.340 -0.001 0.000 0.210 55 L C 2.519 179.318 176.870 -0.118 0.000 1.081 55 L CA 1.647 56.354 54.840 -0.221 0.000 0.752 55 L CB -0.906 41.054 42.059 -0.165 0.000 0.896 55 L HN 0.178 nan 8.230 nan 0.000 0.433 56 K N -0.277 120.077 120.400 -0.077 0.000 2.281 56 K HA -0.162 4.157 4.320 -0.001 0.000 0.203 56 K C 1.488 178.076 176.600 -0.020 0.000 1.046 56 K CA 1.143 57.401 56.287 -0.049 0.000 0.938 56 K CB 0.147 32.626 32.500 -0.035 0.000 0.737 56 K HN 0.536 nan 8.250 nan 0.000 0.458 57 E N -0.299 119.893 120.200 -0.014 0.000 2.452 57 E HA 0.057 4.406 4.350 -0.001 0.000 0.197 57 E C 0.062 176.688 176.600 0.043 0.000 1.022 57 E CA 0.008 56.423 56.400 0.025 0.000 0.890 57 E CB 0.436 30.158 29.700 0.036 0.000 0.918 57 E HN 0.135 nan 8.360 nan 0.000 0.496 58 L N 2.557 123.782 121.223 0.004 0.000 2.494 58 L HA 0.233 4.573 4.340 -0.001 0.000 0.251 58 L C -0.012 176.873 176.870 0.025 0.000 1.119 58 L CA -0.318 54.561 54.840 0.065 0.000 1.026 58 L CB 0.073 42.100 42.059 -0.053 0.000 1.370 58 L HN 0.017 nan 8.230 nan 0.000 0.426 59 N N 2.185 120.917 118.700 0.052 0.000 2.469 59 N HA 0.123 4.863 4.740 -0.001 0.000 0.239 59 N C -1.110 174.259 175.510 -0.236 0.000 1.053 59 N CA -0.206 52.809 53.050 -0.057 0.000 0.937 59 N CB 0.443 38.919 38.487 -0.018 0.000 1.163 59 N HN 0.502 nan 8.380 nan 0.000 0.509 60 H N 2.680 121.508 119.070 -0.402 0.000 2.930 60 H HA 0.338 4.894 4.556 -0.001 0.000 0.371 60 H C -2.017 173.125 175.328 -0.310 0.000 1.169 60 H CA -1.385 54.323 56.048 -0.567 0.000 1.157 60 H CB 2.136 31.343 29.762 -0.924 0.000 1.789 60 H HN 0.268 nan 8.280 nan 0.000 0.547 61 P HA -0.078 nan 4.420 nan 0.000 0.219 61 P C -0.260 176.983 177.300 -0.096 0.000 1.146 61 P CA 1.412 64.322 63.100 -0.318 0.000 0.808 61 P CB 0.216 31.663 31.700 -0.421 0.000 0.779 62 N N -1.511 117.262 118.700 0.122 0.000 2.234 62 N HA 0.230 4.970 4.740 -0.001 0.000 0.227 62 N C -0.205 175.339 175.510 0.057 0.000 1.151 62 N CA -0.066 53.034 53.050 0.084 0.000 0.865 62 N CB 0.300 38.829 38.487 0.069 0.000 1.066 62 N HN 0.113 nan 8.380 nan 0.000 0.515 63 I N 1.005 121.611 120.570 0.061 0.000 2.498 63 I HA 0.238 4.408 4.170 -0.001 0.000 0.290 63 I C -0.024 176.122 176.117 0.048 0.000 1.032 63 I CA -1.480 59.861 61.300 0.068 0.000 1.073 63 I CB 1.987 40.005 38.000 0.031 0.000 1.251 63 I HN -0.170 nan 8.210 nan 0.000 0.426 64 V N 2.920 122.891 119.914 0.095 0.000 2.599 64 V HA 0.153 4.273 4.120 -0.001 0.000 0.300 64 V C 0.238 176.417 176.094 0.142 0.000 1.034 64 V CA -0.388 61.985 62.300 0.121 0.000 1.115 64 V CB -0.126 31.795 31.823 0.163 0.000 0.934 64 V HN 0.667 nan 8.190 nan 0.000 0.485 65 K N 4.275 124.742 120.400 0.112 0.000 2.349 65 K HA 0.355 4.675 4.320 -0.001 0.000 0.289 65 K C -0.357 176.272 176.600 0.047 0.000 1.064 65 K CA -0.603 55.715 56.287 0.053 0.000 0.947 65 K CB 1.052 33.564 32.500 0.020 0.000 1.007 65 K HN 0.743 nan 8.250 nan 0.000 0.478 66 L N 5.728 126.895 121.223 -0.093 0.000 2.565 66 L HA 0.005 4.345 4.340 -0.001 0.000 0.275 66 L C 0.392 177.127 176.870 -0.226 0.000 1.137 66 L CA 0.667 55.273 54.840 -0.389 0.000 0.915 66 L CB 0.074 41.884 42.059 -0.415 0.000 1.232 66 L HN 0.715 nan 8.230 nan 0.000 0.473 67 L N 3.104 124.209 121.223 -0.197 0.000 2.307 67 L HA 0.293 4.633 4.340 -0.001 0.000 0.211 67 L C 0.267 177.089 176.870 -0.079 0.000 1.099 67 L CA 0.327 55.117 54.840 -0.083 0.000 0.816 67 L CB -0.130 41.923 42.059 -0.011 0.000 0.952 67 L HN 0.659 nan 8.230 nan 0.000 0.455 68 D N -2.071 118.248 120.400 -0.135 0.000 2.694 68 D HA 0.347 4.987 4.640 -0.001 0.000 0.260 68 D C -1.565 174.648 176.300 -0.145 0.000 1.250 68 D CA -0.203 53.743 54.000 -0.089 0.000 0.763 68 D CB 2.604 43.404 40.800 -0.001 0.000 1.311 68 D HN -0.377 nan 8.370 nan 0.000 0.420 69 V N 2.551 122.402 119.914 -0.103 0.000 2.488 69 V HA 0.450 4.569 4.120 -0.001 0.000 0.293 69 V C -0.175 175.864 176.094 -0.091 0.000 1.027 69 V CA -0.615 61.599 62.300 -0.145 0.000 0.862 69 V CB 1.447 33.166 31.823 -0.174 0.000 1.008 69 V HN 0.416 nan 8.190 nan 0.000 0.428 70 I N 4.618 125.160 120.570 -0.046 0.000 2.336 70 I HA 0.487 4.657 4.170 -0.001 0.000 0.292 70 I C -0.321 175.838 176.117 0.070 0.000 0.991 70 I CA -0.551 60.782 61.300 0.056 0.000 1.227 70 I CB 1.279 39.338 38.000 0.097 0.000 1.366 70 I HN 0.534 nan 8.210 nan 0.000 0.466 71 H N 4.110 123.237 119.070 0.096 0.000 2.472 71 H HA 0.604 5.160 4.556 -0.001 0.000 0.338 71 H C -0.233 175.147 175.328 0.087 0.000 1.133 71 H CA -0.113 55.980 56.048 0.075 0.000 1.216 71 H CB 2.296 32.080 29.762 0.036 0.000 1.497 71 H HN 0.715 nan 8.280 nan 0.000 0.500 72 T N -1.082 113.625 114.554 0.254 0.000 2.762 72 T HA 0.133 4.483 4.350 -0.001 0.000 0.301 72 T C 1.007 175.775 174.700 0.112 0.000 1.299 72 T CA -0.895 61.300 62.100 0.158 0.000 1.005 72 T CB 2.060 71.031 68.868 0.172 0.000 1.377 72 T HN 0.392 nan 8.240 nan 0.000 0.504 73 E N 1.562 121.805 120.200 0.072 0.000 2.095 73 E HA -0.233 4.117 4.350 -0.001 0.000 0.212 73 E C 0.914 177.540 176.600 0.044 0.000 1.044 73 E CA 2.368 58.795 56.400 0.045 0.000 0.857 73 E CB -0.206 29.517 29.700 0.039 0.000 0.764 73 E HN 0.797 nan 8.360 nan 0.000 0.462 74 N N -0.718 118.009 118.700 0.044 0.000 2.387 74 N HA 0.137 4.877 4.740 -0.001 0.000 0.259 74 N C -0.637 174.866 175.510 -0.011 0.000 1.369 74 N CA -0.052 53.011 53.050 0.022 0.000 0.867 74 N CB 1.103 39.600 38.487 0.017 0.000 1.341 74 N HN -0.073 nan 8.380 nan 0.000 0.495 75 K N 0.805 121.193 120.400 -0.019 0.000 2.469 75 K HA 0.475 4.795 4.320 -0.001 0.000 0.254 75 K C -1.480 175.016 176.600 -0.174 0.000 0.939 75 K CA -0.638 55.543 56.287 -0.177 0.000 0.812 75 K CB 3.057 35.368 32.500 -0.314 0.000 1.301 75 K HN -0.066 nan 8.250 nan 0.000 0.433 76 L N 3.618 124.648 121.223 -0.321 0.000 2.372 76 L HA 0.448 4.788 4.340 -0.001 0.000 0.273 76 L C -1.627 175.007 176.870 -0.393 0.000 0.989 76 L CA -0.713 53.956 54.840 -0.285 0.000 0.841 76 L CB 0.749 42.663 42.059 -0.242 0.000 1.225 76 L HN 0.669 nan 8.230 nan 0.000 0.414 77 Y N 4.657 124.861 120.300 -0.160 0.000 2.330 77 Y HA 0.486 5.035 4.550 -0.000 0.000 0.336 77 Y C 0.198 175.971 175.900 -0.210 0.000 1.036 77 Y CA -0.706 57.300 58.100 -0.157 0.000 1.125 77 Y CB 1.493 39.872 38.460 -0.135 0.000 1.194 77 Y HN 0.332 nan 8.280 nan 0.000 0.469 78 L N 3.606 124.786 121.223 -0.071 0.000 2.322 78 L HA 0.738 5.078 4.340 -0.001 0.000 0.281 78 L C -0.913 175.863 176.870 -0.157 0.000 1.014 78 L CA -1.209 53.521 54.840 -0.183 0.000 0.815 78 L CB 1.331 43.235 42.059 -0.259 0.000 1.247 78 L HN 0.270 nan 8.230 nan 0.000 0.421 79 V N 3.332 123.084 119.914 -0.270 0.000 2.357 79 V HA 0.466 4.586 4.120 -0.001 0.000 0.284 79 V C -0.400 175.561 176.094 -0.222 0.000 1.018 79 V CA -0.147 62.031 62.300 -0.203 0.000 0.841 79 V CB 1.216 32.907 31.823 -0.220 0.000 0.991 79 V HN 0.460 nan 8.190 nan 0.000 0.437 80 F N 2.235 122.178 119.950 -0.012 0.000 2.556 80 F HA 0.473 5.000 4.527 -0.001 0.000 0.327 80 F C 0.815 176.651 175.800 0.060 0.000 1.059 80 F CA -0.913 57.101 58.000 0.024 0.000 0.953 80 F CB 1.452 40.477 39.000 0.042 0.000 1.227 80 F HN 0.639 nan 8.300 nan 0.000 0.478 81 E N 1.390 121.757 120.200 0.277 0.000 2.436 81 E HA 0.003 4.352 4.350 -0.001 0.000 0.262 81 E C -1.302 175.448 176.600 0.249 0.000 1.063 81 E CA -0.236 56.290 56.400 0.210 0.000 0.944 81 E CB 0.749 30.531 29.700 0.137 0.000 0.950 81 E HN 0.520 nan 8.360 nan 0.000 0.444 82 F N 2.926 122.927 119.950 0.086 0.000 2.408 82 F HA 0.459 4.985 4.527 -0.001 0.000 0.344 82 F C -1.376 174.459 175.800 0.057 0.000 1.112 82 F CA -0.941 57.102 58.000 0.071 0.000 1.096 82 F CB 0.738 39.781 39.000 0.072 0.000 1.129 82 F HN 0.364 nan 8.300 nan 0.000 0.486 83 L N 6.743 127.446 121.223 -0.868 0.000 2.439 83 L HA 0.210 4.550 4.340 -0.001 0.000 0.270 83 L C 0.811 177.107 176.870 -0.957 0.000 0.972 83 L CA -0.664 53.718 54.840 -0.763 0.000 0.836 83 L CB 1.666 43.519 42.059 -0.344 0.000 1.255 83 L HN 0.693 nan 8.230 nan 0.000 0.404 84 H N 1.763 120.300 119.070 -0.888 0.000 2.518 84 H HA -0.031 4.525 4.556 -0.000 0.000 0.289 84 H C -0.365 174.849 175.328 -0.189 0.000 1.051 84 H CA 0.987 56.776 56.048 -0.433 0.000 1.280 84 H CB 0.415 30.141 29.762 -0.059 0.000 1.380 84 H HN 0.737 nan 8.280 nan 0.000 0.566 85 Q N 0.236 119.674 119.800 -0.603 0.000 2.756 85 Q HA 0.314 4.653 4.340 -0.001 0.000 0.295 85 Q C -1.926 173.887 176.000 -0.312 0.000 0.903 85 Q CA -0.853 54.703 55.803 -0.410 0.000 0.768 85 Q CB 1.295 29.754 28.738 -0.465 0.000 1.472 85 Q HN 0.222 nan 8.270 nan 0.000 0.416 86 D N -0.138 120.150 120.400 -0.186 0.000 2.385 86 D HA 0.268 4.907 4.640 -0.001 0.000 0.254 86 D C 0.443 176.702 176.300 -0.068 0.000 1.053 86 D CA -0.944 52.969 54.000 -0.145 0.000 0.992 86 D CB 1.026 41.758 40.800 -0.114 0.000 1.145 86 D HN 0.533 nan 8.370 nan 0.000 0.523 87 L N -0.248 120.938 121.223 -0.061 0.000 2.141 87 L HA -0.105 4.235 4.340 -0.001 0.000 0.209 87 L C 2.196 179.122 176.870 0.093 0.000 1.094 87 L CA 1.155 56.022 54.840 0.045 0.000 0.763 87 L CB -0.223 41.830 42.059 -0.011 0.000 0.908 87 L HN 0.572 nan 8.230 nan 0.000 0.437 88 K N 0.375 120.795 120.400 0.033 0.000 2.026 88 K HA -0.242 4.077 4.320 -0.001 0.000 0.208 88 K C 2.069 178.702 176.600 0.056 0.000 1.048 88 K CA 1.519 57.834 56.287 0.047 0.000 0.929 88 K CB 0.117 32.632 32.500 0.023 0.000 0.713 88 K HN 0.158 nan 8.250 nan 0.000 0.439 89 K N -0.180 120.248 120.400 0.046 0.000 2.057 89 K HA -0.126 4.194 4.320 -0.001 0.000 0.206 89 K C 1.833 178.497 176.600 0.107 0.000 1.050 89 K CA 1.298 57.617 56.287 0.052 0.000 0.935 89 K CB -0.293 32.221 32.500 0.023 0.000 0.715 89 K HN 0.087 nan 8.250 nan 0.000 0.439 90 F N 1.009 120.948 119.950 -0.018 0.000 2.234 90 F HA -0.087 4.439 4.527 -0.001 0.000 0.299 90 F C 1.733 177.560 175.800 0.046 0.000 1.087 90 F CA 1.328 59.339 58.000 0.018 0.000 1.340 90 F CB -0.031 38.988 39.000 0.031 0.000 1.031 90 F HN -0.045 nan 8.300 nan 0.000 0.500 91 M N -0.332 119.278 119.600 0.018 0.000 2.132 91 M HA -0.190 4.289 4.480 -0.001 0.000 0.263 91 M C 1.708 177.957 176.300 -0.086 0.000 1.065 91 M CA 1.602 56.859 55.300 -0.071 0.000 1.122 91 M CB -0.634 31.984 32.600 0.030 0.000 1.365 91 M HN -0.043 nan 8.290 nan 0.000 0.411 92 D N 0.686 121.069 120.400 -0.029 0.000 2.221 92 D HA -0.111 4.529 4.640 -0.001 0.000 0.204 92 D C 1.748 178.017 176.300 -0.051 0.000 0.982 92 D CA 1.528 55.514 54.000 -0.023 0.000 0.857 92 D CB -0.000 40.804 40.800 0.006 0.000 0.934 92 D HN 0.394 nan 8.370 nan 0.000 0.475 93 A N -0.218 122.551 122.820 -0.085 0.000 2.169 93 A HA 0.091 4.410 4.320 -0.001 0.000 0.210 93 A C 2.040 179.530 177.584 -0.157 0.000 1.168 93 A CA 0.172 52.160 52.037 -0.082 0.000 0.813 93 A CB 0.342 19.326 19.000 -0.026 0.000 0.861 93 A HN 0.009 nan 8.150 nan 0.000 0.481 94 S N 0.353 115.883 115.700 -0.283 0.000 2.634 94 S HA 0.449 4.918 4.470 -0.001 0.000 0.221 94 S C 0.708 175.205 174.600 -0.172 0.000 0.952 94 S CA 0.250 58.267 58.200 -0.306 0.000 0.930 94 S CB -0.194 62.672 63.200 -0.557 0.000 0.780 94 S HN 0.639 nan 8.310 nan 0.000 0.498 95 A N 1.142 123.890 122.820 -0.120 0.000 2.362 95 A HA 0.690 5.009 4.320 -0.001 0.000 0.276 95 A C 0.478 178.020 177.584 -0.070 0.000 1.153 95 A CA -0.121 51.867 52.037 -0.082 0.000 0.813 95 A CB 0.330 19.295 19.000 -0.059 0.000 1.081 95 A HN 0.497 nan 8.150 nan 0.000 0.507 96 L N 1.729 122.914 121.223 -0.064 0.000 1.637 96 L HA -0.176 4.163 4.340 -0.001 0.000 0.501 96 L C 1.518 178.355 176.870 -0.055 0.000 0.748 96 L CA 2.555 57.362 54.840 -0.054 0.000 2.834 96 L CB -0.964 41.065 42.059 -0.050 0.000 0.951 96 L HN 0.828 nan 8.230 nan 0.000 0.664 97 T N -2.063 112.452 114.554 -0.064 0.000 3.056 97 T HA 0.703 5.053 4.350 -0.001 0.000 0.243 97 T C 1.150 175.814 174.700 -0.060 0.000 0.995 97 T CA 0.890 62.953 62.100 -0.060 0.000 1.091 97 T CB 0.489 69.318 68.868 -0.065 0.000 0.990 97 T HN 1.857 nan 8.240 nan 0.000 0.464 98 G N 1.454 110.209 108.800 -0.076 0.000 2.675 98 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.686 98 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.686 98 G C -0.649 174.211 174.900 -0.067 0.000 1.215 98 G CA -0.751 44.306 45.100 -0.072 0.000 0.777 98 G HN 0.636 nan 8.290 nan 0.000 0.638 99 I N 2.452 122.990 120.570 -0.053 0.000 2.683 99 I HA 0.131 4.300 4.170 -0.001 0.000 0.286 99 I C -1.360 174.769 176.117 0.020 0.000 1.175 99 I CA -1.155 60.151 61.300 0.009 0.000 1.429 99 I CB 0.620 38.678 38.000 0.097 0.000 1.371 99 I HN 0.274 nan 8.210 nan 0.000 0.569 100 P HA -0.020 nan 4.420 nan 0.000 0.269 100 P C 0.750 178.061 177.300 0.019 0.000 1.215 100 P CA -0.453 62.653 63.100 0.009 0.000 0.780 100 P CB 0.730 32.432 31.700 0.003 0.000 0.898 101 L N 3.561 124.798 121.223 0.024 0.000 2.042 101 L HA -0.086 4.254 4.340 -0.001 0.000 0.210 101 L C -0.894 175.995 176.870 0.031 0.000 1.076 101 L CA 2.716 57.589 54.840 0.055 0.000 0.749 101 L CB -2.321 39.769 42.059 0.052 0.000 0.893 101 L HN 0.337 nan 8.230 nan 0.000 0.432 102 P HA -0.130 nan 4.420 nan 0.000 0.221 102 P C 1.778 179.042 177.300 -0.061 0.000 1.150 102 P CA 0.709 63.779 63.100 -0.050 0.000 0.800 102 P CB 0.054 31.722 31.700 -0.053 0.000 0.787 103 L N -1.073 120.100 121.223 -0.084 0.000 2.179 103 L HA 0.027 4.366 4.340 -0.001 0.000 0.208 103 L C 2.006 178.735 176.870 -0.236 0.000 1.096 103 L CA 1.389 56.093 54.840 -0.227 0.000 0.779 103 L CB -0.969 40.940 42.059 -0.250 0.000 0.922 103 L HN -0.134 nan 8.230 nan 0.000 0.443 104 I N -0.622 119.940 120.570 -0.013 0.000 2.252 104 I HA -0.297 3.873 4.170 -0.001 0.000 0.245 104 I C 2.434 178.685 176.117 0.223 0.000 1.102 104 I CA 1.144 62.542 61.300 0.163 0.000 1.385 104 I CB -0.203 37.956 38.000 0.266 0.000 1.064 104 I HN 0.198 nan 8.210 nan 0.000 0.414 105 K N 0.456 120.963 120.400 0.179 0.000 2.032 105 K HA -0.214 4.105 4.320 -0.001 0.000 0.209 105 K C 2.357 179.111 176.600 0.257 0.000 1.048 105 K CA 1.874 58.284 56.287 0.206 0.000 0.927 105 K CB -0.240 32.215 32.500 -0.075 0.000 0.712 105 K HN 0.144 nan 8.250 nan 0.000 0.441 106 S N -0.993 114.784 115.700 0.128 0.000 2.371 106 S HA -0.117 4.353 4.470 -0.001 0.000 0.224 106 S C 1.841 176.616 174.600 0.293 0.000 1.029 106 S CA 0.757 59.056 58.200 0.165 0.000 0.978 106 S CB -0.387 62.848 63.200 0.057 0.000 0.833 106 S HN 0.342 nan 8.310 nan 0.000 0.466 107 Y N 1.282 121.646 120.300 0.106 0.000 2.165 107 Y HA -0.022 4.528 4.550 -0.001 0.000 0.286 107 Y C 2.319 178.251 175.900 0.055 0.000 1.155 107 Y CA 0.642 58.782 58.100 0.067 0.000 1.164 107 Y CB -1.277 37.227 38.460 0.073 0.000 0.978 107 Y HN 0.320 nan 8.280 nan 0.000 0.513 108 L N -1.039 120.341 121.223 0.262 0.000 2.093 108 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 108 L C 2.221 179.126 176.870 0.058 0.000 1.085 108 L CA 1.368 56.291 54.840 0.140 0.000 0.755 108 L CB -1.009 41.098 42.059 0.080 0.000 0.904 108 L HN 0.081 nan 8.230 nan 0.000 0.435 109 F N 0.341 120.186 119.950 -0.175 0.000 2.102 109 F HA -0.241 4.286 4.527 -0.001 0.000 0.298 109 F C 2.486 178.138 175.800 -0.248 0.000 1.105 109 F CA 2.007 59.706 58.000 -0.502 0.000 1.239 109 F CB -0.477 38.262 39.000 -0.435 0.000 0.991 109 F HN 0.227 nan 8.300 nan 0.000 0.474 110 Q N -0.099 119.634 119.800 -0.112 0.000 2.079 110 Q HA -0.168 4.172 4.340 -0.001 0.000 0.200 110 Q C 2.367 178.268 176.000 -0.164 0.000 0.974 110 Q CA 1.809 57.516 55.803 -0.161 0.000 0.840 110 Q CB -0.316 28.413 28.738 -0.015 0.000 0.898 110 Q HN 0.441 nan 8.270 nan 0.000 0.430 111 L N 0.259 121.413 121.223 -0.115 0.000 2.046 111 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 111 L C 2.250 179.021 176.870 -0.164 0.000 1.077 111 L CA 0.940 55.702 54.840 -0.130 0.000 0.747 111 L CB -0.369 41.630 42.059 -0.099 0.000 0.896 111 L HN 0.244 nan 8.230 nan 0.000 0.432 112 L N -0.834 120.284 121.223 -0.175 0.000 2.191 112 L HA -0.225 4.114 4.340 -0.001 0.000 0.212 112 L C 2.607 179.337 176.870 -0.234 0.000 1.103 112 L CA 1.057 55.787 54.840 -0.183 0.000 0.769 112 L CB -0.327 41.635 42.059 -0.163 0.000 0.908 112 L HN 0.358 nan 8.230 nan 0.000 0.438 113 Q N -0.700 118.919 119.800 -0.302 0.000 2.083 113 Q HA -0.096 4.243 4.340 -0.001 0.000 0.198 113 Q C 2.286 178.088 176.000 -0.331 0.000 0.969 113 Q CA 1.311 56.942 55.803 -0.287 0.000 0.838 113 Q CB -0.213 28.355 28.738 -0.284 0.000 0.900 113 Q HN 0.563 nan 8.270 nan 0.000 0.436 114 G N 0.626 109.230 108.800 -0.326 0.000 2.403 114 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.216 114 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.216 114 G C 1.317 176.090 174.900 -0.212 0.000 1.154 114 G CA 0.111 44.980 45.100 -0.386 0.000 0.784 114 G HN 0.225 nan 8.290 nan 0.000 0.538 115 L N 0.627 121.724 121.223 -0.210 0.000 2.217 115 L HA 0.065 4.404 4.340 -0.001 0.000 0.211 115 L C 3.104 179.763 176.870 -0.351 0.000 1.107 115 L CA 1.356 56.025 54.840 -0.284 0.000 0.783 115 L CB -0.400 41.458 42.059 -0.335 0.000 0.919 115 L HN 0.335 nan 8.230 nan 0.000 0.442 116 A N -0.648 122.050 122.820 -0.205 0.000 1.930 116 A HA -0.269 4.051 4.320 -0.001 0.000 0.217 116 A C 2.054 179.663 177.584 0.042 0.000 1.175 116 A CA 1.208 53.201 52.037 -0.073 0.000 0.627 116 A CB -0.753 18.224 19.000 -0.038 0.000 0.815 116 A HN 0.430 nan 8.150 nan 0.000 0.443 117 F N 0.128 119.968 119.950 -0.183 0.000 2.186 117 F HA -0.200 4.327 4.527 -0.001 0.000 0.299 117 F C 2.484 178.283 175.800 -0.003 0.000 1.090 117 F CA 1.535 59.452 58.000 -0.138 0.000 1.307 117 F CB -0.338 38.391 39.000 -0.451 0.000 1.019 117 F HN 0.311 nan 8.300 nan 0.000 0.489 118 C N -0.212 119.182 119.300 0.156 0.000 2.442 118 C HA -0.209 4.250 4.460 -0.001 0.000 0.279 118 C C 2.677 177.875 174.990 0.347 0.000 1.237 118 C CA 1.542 60.705 59.018 0.242 0.000 1.722 118 C CB -1.630 26.308 27.740 0.330 0.000 2.056 118 C HN 0.520 nan 8.230 nan 0.000 0.469 119 H N 0.810 120.013 119.070 0.222 0.000 2.387 119 H HA -0.143 4.412 4.556 -0.001 0.000 0.299 119 H C 2.347 177.788 175.328 0.188 0.000 1.099 119 H CA 1.556 57.780 56.048 0.294 0.000 1.315 119 H CB -0.165 29.739 29.762 0.238 0.000 1.380 119 H HN 0.595 nan 8.280 nan 0.000 0.513 120 S N 0.221 116.054 115.700 0.222 0.000 2.607 120 S HA -0.082 4.388 4.470 -0.001 0.000 0.224 120 S C 0.631 175.123 174.600 -0.180 0.000 0.969 120 S CA 0.509 58.729 58.200 0.033 0.000 0.927 120 S CB -0.114 63.088 63.200 0.002 0.000 0.772 120 S HN 0.457 nan 8.310 nan 0.000 0.533 121 H N 1.594 120.558 119.070 -0.177 0.000 2.475 121 H HA 0.379 4.934 4.556 -0.001 0.000 0.276 121 H C 0.197 175.389 175.328 -0.228 0.000 1.126 121 H CA -0.250 55.666 56.048 -0.220 0.000 1.023 121 H CB 0.148 29.757 29.762 -0.255 0.000 1.669 121 H HN 0.484 nan 8.280 nan 0.000 0.573 122 R N -1.249 119.064 120.500 -0.312 0.000 3.322 122 R HA -0.141 4.199 4.340 -0.001 0.000 0.253 122 R C -1.588 174.401 176.300 -0.520 0.000 0.987 122 R CA 0.484 56.024 56.100 -0.934 0.000 0.666 122 R CB -3.187 26.573 30.300 -0.899 0.000 1.072 122 R HN 0.101 nan 8.270 nan 0.000 0.447 123 V N 1.426 121.391 119.914 0.084 0.000 2.483 123 V HA 0.446 4.566 4.120 -0.001 0.000 0.297 123 V C 0.391 176.848 176.094 0.605 0.000 1.027 123 V CA -0.868 61.644 62.300 0.353 0.000 0.855 123 V CB 1.871 33.883 31.823 0.317 0.000 0.995 123 V HN 0.334 nan 8.190 nan 0.000 0.424 124 L N 3.958 125.489 121.223 0.512 0.000 2.312 124 L HA 0.465 4.805 4.340 -0.001 0.000 0.281 124 L C 1.465 178.467 176.870 0.221 0.000 1.070 124 L CA -0.597 54.420 54.840 0.295 0.000 0.805 124 L CB 1.124 43.226 42.059 0.071 0.000 1.174 124 L HN 0.762 nan 8.230 nan 0.000 0.434 125 H N 3.897 123.023 119.070 0.092 0.000 2.333 125 H HA -0.020 4.536 4.556 -0.001 0.000 0.302 125 H C 0.971 176.200 175.328 -0.165 0.000 1.075 125 H CA 1.331 57.297 56.048 -0.138 0.000 1.348 125 H CB 0.573 30.189 29.762 -0.243 0.000 1.393 125 H HN 0.615 nan 8.280 nan 0.000 0.509 126 R N -0.375 120.124 120.500 -0.001 0.000 3.590 126 R HA -0.163 4.176 4.340 -0.001 0.000 0.463 126 R C -0.373 175.893 176.300 -0.057 0.000 0.657 126 R CA 1.389 57.413 56.100 -0.127 0.000 1.512 126 R CB -1.745 28.413 30.300 -0.237 0.000 2.154 126 R HN 0.457 nan 8.270 nan 0.000 0.409 127 D N 0.524 120.976 120.400 0.086 0.000 2.908 127 D HA 0.266 4.906 4.640 -0.001 0.000 0.361 127 D C -0.356 175.995 176.300 0.086 0.000 1.416 127 D CA -0.145 53.882 54.000 0.045 0.000 0.796 127 D CB 0.144 40.911 40.800 -0.054 0.000 1.185 127 D HN 0.101 nan 8.370 nan 0.000 0.451 128 L N 1.971 123.210 121.223 0.027 0.000 2.418 128 L HA 0.265 4.605 4.340 -0.001 0.000 0.274 128 L C 0.495 177.206 176.870 -0.266 0.000 1.135 128 L CA 0.444 55.152 54.840 -0.221 0.000 0.870 128 L CB 0.326 42.242 42.059 -0.238 0.000 1.154 128 L HN 0.136 nan 8.230 nan 0.000 0.462 129 K N 2.503 122.695 120.400 -0.347 0.000 2.642 129 K HA 0.400 4.719 4.320 -0.001 0.000 0.290 129 K C -2.826 173.563 176.600 -0.352 0.000 1.006 129 K CA -1.408 54.543 56.287 -0.559 0.000 0.869 129 K CB 1.302 33.524 32.500 -0.462 0.000 1.499 129 K HN -0.110 nan 8.250 nan 0.000 0.403 130 P HA -0.202 nan 4.420 nan 0.000 0.218 130 P C 0.645 177.881 177.300 -0.106 0.000 1.149 130 P CA 1.374 64.390 63.100 -0.140 0.000 0.817 130 P CB 0.096 31.775 31.700 -0.035 0.000 0.785 131 Q N -1.411 118.332 119.800 -0.096 0.000 2.369 131 Q HA -0.010 4.330 4.340 -0.001 0.000 0.206 131 Q C 0.761 176.699 176.000 -0.102 0.000 0.963 131 Q CA 0.781 56.535 55.803 -0.081 0.000 0.894 131 Q CB -0.698 28.004 28.738 -0.060 0.000 0.965 131 Q HN 0.261 nan 8.270 nan 0.000 0.475 132 N N 0.621 119.248 118.700 -0.121 0.000 2.268 132 N HA 0.204 4.944 4.740 -0.001 0.000 0.204 132 N C -0.708 174.719 175.510 -0.137 0.000 1.124 132 N CA 0.285 53.269 53.050 -0.110 0.000 0.838 132 N CB 0.562 39.006 38.487 -0.072 0.000 0.994 132 N HN 0.218 nan 8.380 nan 0.000 0.489 133 L N 1.086 122.214 121.223 -0.158 0.000 2.325 133 L HA 0.495 4.835 4.340 -0.001 0.000 0.281 133 L C -0.347 176.405 176.870 -0.195 0.000 1.004 133 L CA -0.552 54.178 54.840 -0.183 0.000 0.823 133 L CB 1.883 43.818 42.059 -0.207 0.000 1.236 133 L HN -0.233 nan 8.230 nan 0.000 0.415 134 L N 4.831 125.933 121.223 -0.201 0.000 2.334 134 L HA 0.670 5.010 4.340 -0.001 0.000 0.272 134 L C -0.223 176.479 176.870 -0.279 0.000 1.020 134 L CA -0.813 53.889 54.840 -0.229 0.000 0.812 134 L CB 2.115 44.053 42.059 -0.201 0.000 1.264 134 L HN 0.575 nan 8.230 nan 0.000 0.439 135 I N -0.865 119.518 120.570 -0.310 0.000 2.828 135 I HA 0.571 4.740 4.170 -0.001 0.000 0.302 135 I C -0.893 175.096 176.117 -0.214 0.000 1.101 135 I CA -0.825 60.292 61.300 -0.305 0.000 1.031 135 I CB 2.158 39.920 38.000 -0.396 0.000 1.231 135 I HN 0.583 nan 8.210 nan 0.000 0.427 136 N N 1.399 120.036 118.700 -0.105 0.000 2.643 136 N HA 0.320 5.060 4.740 -0.001 0.000 0.305 136 N C 0.552 176.101 175.510 0.065 0.000 1.283 136 N CA -0.106 52.952 53.050 0.013 0.000 0.946 136 N CB 0.282 38.762 38.487 -0.011 0.000 1.149 136 N HN 0.755 nan 8.380 nan 0.000 0.600 137 T N -4.094 110.491 114.554 0.052 0.000 3.169 137 T HA 0.200 4.550 4.350 -0.001 0.000 0.250 137 T C 0.260 174.965 174.700 0.009 0.000 1.111 137 T CA 0.334 62.446 62.100 0.020 0.000 1.010 137 T CB -0.459 68.373 68.868 -0.059 0.000 0.984 137 T HN 0.627 nan 8.240 nan 0.000 0.537 138 E N 0.498 120.707 120.200 0.016 0.000 2.526 138 E HA 0.431 4.780 4.350 -0.001 0.000 0.208 138 E C 1.339 177.961 176.600 0.036 0.000 0.997 138 E CA 0.036 56.447 56.400 0.019 0.000 0.961 138 E CB 0.564 30.271 29.700 0.012 0.000 1.030 138 E HN 0.521 nan 8.360 nan 0.000 0.483 139 G N 0.999 109.838 108.800 0.065 0.000 2.163 139 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.213 139 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.213 139 G C 0.264 175.281 174.900 0.195 0.000 0.991 139 G CA -0.176 45.003 45.100 0.132 0.000 0.653 139 G HN 0.415 nan 8.290 nan 0.000 0.518 140 A N -0.253 122.621 122.820 0.090 0.000 2.316 140 A HA 0.867 5.187 4.320 -0.001 0.000 0.284 140 A C -0.074 177.460 177.584 -0.083 0.000 1.115 140 A CA -0.012 52.042 52.037 0.028 0.000 0.812 140 A CB 1.060 20.050 19.000 -0.017 0.000 1.064 140 A HN 1.393 nan 8.150 nan 0.000 0.489 141 I N 0.489 120.964 120.570 -0.158 0.000 2.647 141 I HA 0.552 4.722 4.170 -0.001 0.000 0.295 141 I C -0.987 175.018 176.117 -0.186 0.000 1.078 141 I CA -0.604 60.505 61.300 -0.319 0.000 1.048 141 I CB 1.894 39.513 38.000 -0.634 0.000 1.239 141 I HN 0.708 nan 8.210 nan 0.000 0.421 142 K N 7.254 127.551 120.400 -0.172 0.000 2.422 142 K HA 0.520 4.839 4.320 -0.001 0.000 0.251 142 K C -1.460 175.094 176.600 -0.075 0.000 0.933 142 K CA -0.804 55.428 56.287 -0.092 0.000 0.798 142 K CB 2.426 34.894 32.500 -0.053 0.000 1.238 142 K HN 0.488 nan 8.250 nan 0.000 0.428 143 L N 2.487 123.702 121.223 -0.013 0.000 2.410 143 L HA 0.298 4.638 4.340 -0.001 0.000 0.273 143 L C 0.299 177.292 176.870 0.206 0.000 1.144 143 L CA -0.039 54.813 54.840 0.020 0.000 0.863 143 L CB 0.572 42.683 42.059 0.087 0.000 1.140 143 L HN 0.768 nan 8.230 nan 0.000 0.463 144 A N 2.233 125.131 122.820 0.129 0.000 2.414 144 A HA 0.514 4.834 4.320 -0.001 0.000 0.278 144 A C -0.446 177.259 177.584 0.202 0.000 1.228 144 A CA -0.546 51.591 52.037 0.168 0.000 0.857 144 A CB 0.797 19.774 19.000 -0.038 0.000 1.389 144 A HN 0.807 nan 8.150 nan 0.000 0.452 145 D N -0.970 119.511 120.400 0.134 0.000 3.082 145 D HA -0.141 4.498 4.640 -0.001 0.000 0.234 145 D C -0.716 175.574 176.300 -0.018 0.000 1.159 145 D CA 0.730 54.769 54.000 0.064 0.000 0.875 145 D CB -0.754 40.025 40.800 -0.035 0.000 0.946 145 D HN 0.431 nan 8.370 nan 0.000 0.411 146 F N 0.164 120.099 119.950 -0.025 0.000 2.693 146 F HA 0.194 4.720 4.527 -0.001 0.000 0.303 146 F C 2.339 178.102 175.800 -0.061 0.000 1.143 146 F CA 0.312 58.239 58.000 -0.121 0.000 1.389 146 F CB 0.270 39.270 39.000 0.000 0.000 1.060 146 F HN 0.323 nan 8.300 nan 0.000 0.535 147 G N 0.073 108.917 108.800 0.074 0.000 2.475 147 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.220 147 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.220 147 G C 1.508 176.417 174.900 0.016 0.000 1.125 147 G CA 0.676 45.807 45.100 0.052 0.000 0.755 147 G HN 0.418 nan 8.290 nan 0.000 0.565 148 L N 0.478 121.663 121.223 -0.063 0.000 2.640 148 L HA 0.393 4.733 4.340 -0.001 0.000 0.230 148 L C 1.530 178.370 176.870 -0.050 0.000 1.123 148 L CA -0.472 54.344 54.840 -0.039 0.000 0.900 148 L CB 0.109 42.120 42.059 -0.081 0.000 1.146 148 L HN 0.211 nan 8.230 nan 0.000 0.484 149 A N 1.007 123.791 122.820 -0.060 0.000 2.407 149 A HA 0.466 4.785 4.320 -0.001 0.000 0.248 149 A C 0.144 177.792 177.584 0.108 0.000 1.082 149 A CA 0.154 52.197 52.037 0.011 0.000 0.785 149 A CB 0.394 19.502 19.000 0.181 0.000 1.020 149 A HN 0.282 nan 8.150 nan 0.000 0.489 150 R N 0.389 120.972 120.500 0.139 0.000 2.651 150 R HA 0.537 4.877 4.340 -0.001 0.000 0.278 150 R C -0.552 175.873 176.300 0.210 0.000 1.010 150 R CA -0.479 55.715 56.100 0.156 0.000 0.896 150 R CB 2.240 32.626 30.300 0.144 0.000 1.211 150 R HN 0.937 nan 8.270 nan 0.000 0.456 151 A N 2.882 125.799 122.820 0.161 0.000 2.425 151 A HA 0.245 4.565 4.320 -0.001 0.000 0.249 151 A C 0.138 177.838 177.584 0.194 0.000 1.084 151 A CA -0.070 52.039 52.037 0.120 0.000 0.781 151 A CB -0.245 18.781 19.000 0.044 0.000 1.019 151 A HN 0.674 nan 8.150 nan 0.000 0.490 152 F N 1.044 121.025 119.950 0.052 0.000 2.855 152 F HA 0.475 5.002 4.527 -0.001 0.000 0.317 152 F C 1.177 176.983 175.800 0.010 0.000 1.169 152 F CA -0.407 57.615 58.000 0.036 0.000 1.299 152 F CB -0.300 38.721 39.000 0.035 0.000 0.962 152 F HN 0.484 nan 8.300 nan 0.000 0.506 153 G N 0.668 109.449 108.800 -0.032 0.000 2.462 153 G HA2 0.015 3.975 3.960 -0.001 0.000 0.220 153 G HA3 0.015 3.975 3.960 -0.001 0.000 0.220 153 G C 0.355 175.267 174.900 0.020 0.000 1.121 153 G CA 0.963 46.038 45.100 -0.042 0.000 0.758 153 G HN 0.296 nan 8.290 nan 0.000 0.559 154 V N 1.569 121.518 119.914 0.058 0.000 2.735 154 V HA 0.369 4.489 4.120 -0.001 0.000 0.310 154 V C -2.054 174.085 176.094 0.074 0.000 1.061 154 V CA -1.825 60.499 62.300 0.040 0.000 0.913 154 V CB 2.586 34.430 31.823 0.034 0.000 1.005 154 V HN 0.010 nan 8.190 nan 0.000 0.428 155 P HA 0.017 nan 4.420 nan 0.000 0.265 155 P C -0.520 176.864 177.300 0.139 0.000 1.187 155 P CA 0.205 63.264 63.100 -0.067 0.000 0.766 155 P CB 0.517 31.851 31.700 -0.610 0.000 0.820 156 V N 5.081 125.153 119.914 0.262 0.000 2.389 156 V HA 0.138 4.258 4.120 -0.001 0.000 0.264 156 V C 1.352 177.690 176.094 0.406 0.000 1.049 156 V CA -0.284 62.227 62.300 0.352 0.000 0.932 156 V CB -0.469 31.585 31.823 0.385 0.000 1.011 156 V HN 0.453 nan 8.190 nan 0.000 0.475 157 R N 3.304 123.982 120.500 0.297 0.000 2.484 157 R HA 0.183 4.522 4.340 -0.001 0.000 0.293 157 R C 0.811 177.095 176.300 -0.026 0.000 1.023 157 R CA 0.022 56.149 56.100 0.045 0.000 1.037 157 R CB 0.391 30.696 30.300 0.007 0.000 0.951 157 R HN 0.878 nan 8.270 nan 0.000 0.418 158 T N 0.243 114.648 114.554 -0.248 0.000 2.882 158 T HA 0.136 4.486 4.350 -0.001 0.000 0.287 158 T C 0.237 174.916 174.700 -0.036 0.000 1.014 158 T CA -0.584 61.336 62.100 -0.300 0.000 1.049 158 T CB 0.480 68.956 68.868 -0.653 0.000 1.001 158 T HN 0.338 nan 8.240 nan 0.000 0.525 159 Y N 0.657 120.958 120.300 0.003 0.000 2.480 159 Y HA 0.122 4.671 4.550 -0.001 0.000 0.338 159 Y C 2.296 178.134 175.900 -0.102 0.000 1.220 159 Y CA -0.051 58.052 58.100 0.004 0.000 1.430 159 Y CB 0.529 39.036 38.460 0.079 0.000 1.311 159 Y HN 0.786 nan 8.280 nan 0.000 0.575 160 T N 0.647 115.197 114.554 -0.007 0.000 2.851 160 T HA -0.094 4.256 4.350 -0.001 0.000 0.262 160 T C 0.032 174.494 174.700 -0.396 0.000 1.043 160 T CA 0.984 62.928 62.100 -0.260 0.000 1.140 160 T CB -0.106 68.533 68.868 -0.382 0.000 0.872 160 T HN 0.463 nan 8.240 nan 0.000 0.446 161 H N 2.087 121.224 119.070 0.111 0.000 2.691 161 H HA 0.478 5.034 4.556 0.001 0.000 0.281 161 H C -0.251 175.110 175.328 0.055 0.000 1.121 161 H CA -0.808 55.279 56.048 0.065 0.000 1.254 161 H CB 0.648 30.441 29.762 0.052 0.000 1.390 161 H HN 0.234 nan 8.280 nan 0.000 0.491 162 E N 2.029 122.265 120.200 0.060 0.000 2.398 162 E HA 0.039 4.389 4.350 -0.001 0.000 0.263 162 E C 0.133 176.661 176.600 -0.121 0.000 1.046 162 E CA -0.020 56.354 56.400 -0.043 0.000 0.908 162 E CB 1.044 30.748 29.700 0.007 0.000 0.963 162 E HN 0.292 nan 8.360 nan 0.000 0.431 163 V N 4.193 123.931 119.914 -0.294 0.000 3.635 163 V HA -0.003 4.117 4.120 -0.001 0.000 0.266 163 V C 1.595 177.579 176.094 -0.184 0.000 1.316 163 V CA 0.491 62.640 62.300 -0.252 0.000 1.060 163 V CB 0.636 32.208 31.823 -0.419 0.000 0.820 163 V HN 0.672 nan 8.190 nan 0.000 0.447 164 V N 0.152 119.966 119.914 -0.167 0.000 2.287 164 V HA -0.086 4.034 4.120 -0.001 0.000 0.248 164 V C 0.984 177.050 176.094 -0.046 0.000 1.053 164 V CA 2.571 64.809 62.300 -0.103 0.000 1.027 164 V CB 0.304 32.083 31.823 -0.073 0.000 0.646 164 V HN 0.729 nan 8.190 nan 0.000 0.447 165 T N -2.890 111.652 114.554 -0.020 0.000 3.491 165 T HA -0.050 4.300 4.350 -0.001 0.000 0.416 165 T C -0.342 174.366 174.700 0.012 0.000 1.040 165 T CA -0.003 62.081 62.100 -0.026 0.000 1.032 165 T CB -0.773 68.088 68.868 -0.012 0.000 1.369 165 T HN 0.065 nan 8.240 nan 0.000 0.424 166 L N 5.074 126.243 121.223 -0.090 0.000 2.021 166 L HA 0.060 4.400 4.340 -0.001 0.000 0.215 166 L C 1.977 178.916 176.870 0.114 0.000 1.074 166 L CA 2.465 57.292 54.840 -0.021 0.000 0.760 166 L CB -0.515 41.505 42.059 -0.064 0.000 0.889 166 L HN 0.865 nan 8.230 nan 0.000 0.433 167 W N -1.407 119.835 121.300 -0.096 0.000 2.611 167 W HA -0.110 4.550 4.660 -0.000 0.000 0.251 167 W C 1.487 177.805 176.519 -0.335 0.000 1.265 167 W CA 0.410 57.582 57.345 -0.290 0.000 1.295 167 W CB -1.072 28.045 29.460 -0.573 0.000 1.129 167 W HN 0.307 nan 8.180 nan 0.000 0.630 168 Y N -0.389 120.138 120.300 0.379 0.000 2.612 168 Y HA 0.278 4.828 4.550 -0.001 0.000 0.250 168 Y C 0.792 176.929 175.900 0.395 0.000 1.175 168 Y CA -0.800 57.531 58.100 0.385 0.000 1.205 168 Y CB -0.350 38.260 38.460 0.249 0.000 1.201 168 Y HN -0.323 nan 8.280 nan 0.000 0.532 169 R N 1.038 121.753 120.500 0.359 0.000 2.357 169 R HA 0.622 4.962 4.340 -0.001 0.000 0.296 169 R C 0.221 176.440 176.300 -0.135 0.000 1.052 169 R CA -0.430 55.767 56.100 0.162 0.000 0.988 169 R CB 0.861 31.209 30.300 0.080 0.000 1.025 169 R HN 0.148 nan 8.270 nan 0.000 0.469 170 A N 4.562 127.174 122.820 -0.347 0.000 2.407 170 A HA 0.195 4.515 4.320 -0.001 0.000 0.248 170 A C -1.338 175.898 177.584 -0.580 0.000 1.082 170 A CA -1.350 50.127 52.037 -0.934 0.000 0.785 170 A CB 0.044 18.782 19.000 -0.437 0.000 1.020 170 A HN 0.595 nan 8.150 nan 0.000 0.489 171 P HA -0.215 nan 4.420 nan 0.000 0.218 171 P C 1.005 178.396 177.300 0.152 0.000 1.148 171 P CA 1.544 64.547 63.100 -0.160 0.000 0.822 171 P CB 0.080 31.803 31.700 0.040 0.000 0.784 172 E N 0.675 120.979 120.200 0.172 0.000 2.153 172 E HA -0.141 4.208 4.350 -0.001 0.000 0.194 172 E C 2.102 178.775 176.600 0.122 0.000 0.988 172 E CA 0.977 57.559 56.400 0.303 0.000 0.811 172 E CB -1.183 28.699 29.700 0.303 0.000 0.746 172 E HN 0.320 nan 8.360 nan 0.000 0.466 173 I N 0.955 121.550 120.570 0.042 0.000 2.333 173 I HA -0.189 3.980 4.170 -0.001 0.000 0.246 173 I C 2.600 178.725 176.117 0.013 0.000 1.106 173 I CA 0.633 61.950 61.300 0.028 0.000 1.411 173 I CB -0.227 37.819 38.000 0.076 0.000 1.082 173 I HN -0.006 nan 8.210 nan 0.000 0.420 174 L N 0.308 121.529 121.223 -0.004 0.000 2.261 174 L HA -0.177 4.163 4.340 -0.001 0.000 0.216 174 L C 1.888 178.769 176.870 0.019 0.000 1.114 174 L CA 1.118 55.945 54.840 -0.021 0.000 0.777 174 L CB -0.360 41.652 42.059 -0.079 0.000 0.910 174 L HN 0.300 nan 8.230 nan 0.000 0.440 175 L N -0.324 120.946 121.223 0.079 0.000 2.685 175 L HA 0.241 4.580 4.340 -0.001 0.000 0.233 175 L C 1.196 178.100 176.870 0.056 0.000 1.173 175 L CA 0.129 55.036 54.840 0.111 0.000 0.961 175 L CB -0.139 42.017 42.059 0.163 0.000 1.217 175 L HN 0.382 nan 8.230 nan 0.000 0.478 176 G N 0.666 109.474 108.800 0.014 0.000 2.198 176 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.257 176 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.257 176 G C 0.506 175.369 174.900 -0.062 0.000 1.042 176 G CA 0.112 45.191 45.100 -0.035 0.000 0.791 176 G HN 0.525 nan 8.290 nan 0.000 0.502 177 C N -1.254 118.021 119.300 -0.042 0.000 2.702 177 C HA 0.578 5.037 4.460 -0.001 0.000 0.411 177 C C 2.002 176.885 174.990 -0.178 0.000 1.286 177 C CA 0.472 59.454 59.018 -0.060 0.000 1.979 177 C CB 1.036 28.783 27.740 0.011 0.000 2.728 177 C HN 0.692 nan 8.230 nan 0.000 0.652 178 K N 0.617 120.887 120.400 -0.218 0.000 2.166 178 K HA 0.105 4.425 4.320 -0.001 0.000 0.201 178 K C -0.281 175.960 176.600 -0.597 0.000 1.052 178 K CA 0.720 56.744 56.287 -0.438 0.000 0.969 178 K CB 0.041 32.226 32.500 -0.526 0.000 0.761 178 K HN 0.817 nan 8.250 nan 0.000 0.459 179 Y N -0.824 119.391 120.300 -0.142 0.000 2.524 179 Y HA 0.320 4.870 4.550 -0.000 0.000 0.344 179 Y C -0.454 175.341 175.900 -0.175 0.000 1.012 179 Y CA -1.325 56.691 58.100 -0.141 0.000 1.068 179 Y CB 0.958 39.397 38.460 -0.034 0.000 1.249 179 Y HN -0.143 nan 8.280 nan 0.000 0.468 180 Y N 0.487 120.883 120.300 0.160 0.000 2.340 180 Y HA 0.548 5.098 4.550 -0.001 0.000 0.327 180 Y C 0.646 176.530 175.900 -0.027 0.000 1.321 180 Y CA -0.149 57.984 58.100 0.055 0.000 1.433 180 Y CB 1.353 39.831 38.460 0.030 0.000 1.373 180 Y HN 0.595 nan 8.280 nan 0.000 0.538 181 S N -2.423 113.323 115.700 0.077 0.000 2.638 181 S HA 0.211 4.681 4.470 -0.001 0.000 0.274 181 S C 0.432 174.881 174.600 -0.251 0.000 1.157 181 S CA -0.262 57.849 58.200 -0.148 0.000 0.826 181 S CB 0.890 64.049 63.200 -0.068 0.000 1.139 181 S HN 0.722 nan 8.310 nan 0.000 0.474 182 T N -0.827 113.456 114.554 -0.453 0.000 2.822 182 T HA -0.098 4.251 4.350 -0.001 0.000 0.270 182 T C 2.006 176.609 174.700 -0.162 0.000 1.064 182 T CA 1.475 63.229 62.100 -0.576 0.000 1.131 182 T CB -1.079 67.352 68.868 -0.729 0.000 0.858 182 T HN 1.142 nan 8.240 nan 0.000 0.483 183 A N 1.796 124.587 122.820 -0.049 0.000 2.024 183 A HA 0.020 4.340 4.320 -0.001 0.000 0.220 183 A C 2.701 180.375 177.584 0.149 0.000 1.164 183 A CA 1.755 53.836 52.037 0.072 0.000 0.643 183 A CB -1.083 17.948 19.000 0.052 0.000 0.806 183 A HN 0.811 nan 8.150 nan 0.000 0.451 184 V N -2.462 117.523 119.914 0.119 0.000 2.667 184 V HA -0.146 3.973 4.120 -0.001 0.000 0.252 184 V C 1.673 177.896 176.094 0.216 0.000 1.065 184 V CA 2.224 64.628 62.300 0.174 0.000 1.083 184 V CB -0.722 31.198 31.823 0.162 0.000 0.692 184 V HN 0.346 nan 8.190 nan 0.000 0.468 185 D N 0.733 121.244 120.400 0.186 0.000 2.144 185 D HA -0.041 4.598 4.640 -0.001 0.000 0.200 185 D C 2.207 178.630 176.300 0.205 0.000 0.978 185 D CA 1.335 55.458 54.000 0.205 0.000 0.833 185 D CB -0.108 40.884 40.800 0.319 0.000 0.961 185 D HN 0.392 nan 8.370 nan 0.000 0.470 186 I N 0.494 121.207 120.570 0.238 0.000 2.226 186 I HA -0.239 3.931 4.170 -0.001 0.000 0.245 186 I C 2.385 178.629 176.117 0.211 0.000 1.100 186 I CA 0.830 62.248 61.300 0.197 0.000 1.374 186 I CB -1.116 37.000 38.000 0.193 0.000 1.057 186 I HN 0.298 nan 8.210 nan 0.000 0.413 187 W N 2.098 123.464 121.300 0.109 0.000 2.335 187 W HA -0.245 4.415 4.660 -0.001 0.000 0.311 187 W C 2.613 179.238 176.519 0.177 0.000 1.213 187 W CA 1.985 59.410 57.345 0.133 0.000 1.274 187 W CB -0.349 29.186 29.460 0.124 0.000 1.148 187 W HN 0.118 nan 8.180 nan 0.000 0.498 188 S N 1.249 117.197 115.700 0.414 0.000 2.365 188 S HA -0.255 4.215 4.470 -0.001 0.000 0.225 188 S C 1.702 176.386 174.600 0.140 0.000 1.039 188 S CA 1.707 60.095 58.200 0.313 0.000 1.033 188 S CB -0.982 62.338 63.200 0.200 0.000 0.887 188 S HN 0.207 nan 8.310 nan 0.000 0.447 189 L N 1.894 123.166 121.223 0.081 0.000 2.046 189 L HA 0.024 4.364 4.340 -0.001 0.000 0.208 189 L C 2.356 179.275 176.870 0.082 0.000 1.077 189 L CA 1.948 56.814 54.840 0.044 0.000 0.747 189 L CB -1.456 40.618 42.059 0.025 0.000 0.896 189 L HN 0.345 nan 8.230 nan 0.000 0.432 190 G N -1.785 107.042 108.800 0.047 0.000 2.408 190 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.217 190 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.217 190 G C 1.627 176.504 174.900 -0.038 0.000 1.150 190 G CA 0.934 46.058 45.100 0.039 0.000 0.776 190 G HN 0.514 nan 8.290 nan 0.000 0.542 191 C N 0.301 119.545 119.300 -0.094 0.000 2.425 191 C HA 0.094 4.554 4.460 -0.001 0.000 0.277 191 C C 2.792 177.845 174.990 0.104 0.000 1.280 191 C CA 0.257 59.248 59.018 -0.045 0.000 1.744 191 C CB -0.880 26.953 27.740 0.154 0.000 1.989 191 C HN 0.470 nan 8.230 nan 0.000 0.491 192 I N 0.111 120.781 120.570 0.167 0.000 2.315 192 I HA -0.169 4.001 4.170 -0.001 0.000 0.248 192 I C 2.395 178.617 176.117 0.175 0.000 1.117 192 I CA 1.376 62.766 61.300 0.150 0.000 1.404 192 I CB -0.487 37.535 38.000 0.036 0.000 1.071 192 I HN 0.272 nan 8.210 nan 0.000 0.419 193 F N 2.182 122.131 119.950 -0.001 0.000 2.146 193 F HA -0.148 4.379 4.527 -0.001 0.000 0.298 193 F C 2.391 178.163 175.800 -0.045 0.000 1.096 193 F CA 1.185 59.184 58.000 -0.002 0.000 1.275 193 F CB -0.741 38.245 39.000 -0.023 0.000 1.008 193 F HN -0.002 nan 8.300 nan 0.000 0.480 194 A N 0.145 122.833 122.820 -0.221 0.000 1.877 194 A HA -0.234 4.086 4.320 -0.001 0.000 0.216 194 A C 2.273 179.720 177.584 -0.228 0.000 1.186 194 A CA 1.704 53.510 52.037 -0.386 0.000 0.620 194 A CB -1.124 17.632 19.000 -0.407 0.000 0.822 194 A HN 0.546 nan 8.150 nan 0.000 0.443 195 E N -0.712 119.425 120.200 -0.105 0.000 2.153 195 E HA -0.182 4.167 4.350 -0.001 0.000 0.194 195 E C 2.001 178.592 176.600 -0.015 0.000 0.988 195 E CA 1.358 57.727 56.400 -0.052 0.000 0.811 195 E CB -0.186 29.551 29.700 0.062 0.000 0.746 195 E HN 0.667 nan 8.360 nan 0.000 0.466 196 M N -0.404 119.221 119.600 0.042 0.000 2.200 196 M HA -0.113 4.366 4.480 -0.001 0.000 0.265 196 M C 2.224 178.540 176.300 0.026 0.000 1.066 196 M CA 0.748 56.098 55.300 0.083 0.000 1.127 196 M CB 0.163 32.880 32.600 0.196 0.000 1.379 196 M HN 0.078 nan 8.290 nan 0.000 0.420 197 V N 0.273 120.165 119.914 -0.036 0.000 2.270 197 V HA -0.211 3.908 4.120 -0.001 0.000 0.245 197 V C 2.527 178.555 176.094 -0.111 0.000 1.043 197 V CA 2.383 64.632 62.300 -0.085 0.000 1.014 197 V CB -0.865 30.827 31.823 -0.218 0.000 0.645 197 V HN 0.614 nan 8.190 nan 0.000 0.447 198 T N -3.496 110.965 114.554 -0.155 0.000 3.065 198 T HA 0.087 4.437 4.350 -0.001 0.000 0.252 198 T C 1.188 175.813 174.700 -0.124 0.000 1.099 198 T CA 0.390 62.396 62.100 -0.158 0.000 1.063 198 T CB -0.002 68.738 68.868 -0.213 0.000 0.948 198 T HN 0.473 nan 8.240 nan 0.000 0.506 199 R N -0.079 120.362 120.500 -0.099 0.000 3.840 199 R HA -0.122 4.218 4.340 -0.001 0.000 0.464 199 R C -0.141 176.106 176.300 -0.088 0.000 0.986 199 R CA 1.037 57.090 56.100 -0.079 0.000 1.305 199 R CB -1.356 28.899 30.300 -0.075 0.000 1.950 199 R HN 0.494 nan 8.270 nan 0.000 0.526 200 R N -0.019 120.404 120.500 -0.127 0.000 2.939 200 R HA 0.755 5.094 4.340 -0.001 0.000 0.254 200 R C -0.418 175.760 176.300 -0.202 0.000 1.123 200 R CA -0.368 55.636 56.100 -0.161 0.000 1.020 200 R CB 1.203 31.387 30.300 -0.194 0.000 1.206 200 R HN 0.066 nan 8.270 nan 0.000 0.491 201 A N 1.196 123.839 122.820 -0.294 0.000 2.388 201 A HA 0.179 4.499 4.320 -0.001 0.000 0.257 201 A C 1.177 178.492 177.584 -0.450 0.000 1.095 201 A CA -0.479 51.332 52.037 -0.376 0.000 0.791 201 A CB 0.335 18.931 19.000 -0.673 0.000 1.029 201 A HN 0.810 nan 8.150 nan 0.000 0.489 202 L N 0.501 121.435 121.223 -0.481 0.000 2.027 202 L HA 0.020 4.360 4.340 -0.001 0.000 0.206 202 L C -0.267 176.086 176.870 -0.862 0.000 1.074 202 L CA 1.479 55.872 54.840 -0.745 0.000 0.745 202 L CB -0.147 41.319 42.059 -0.988 0.000 0.898 202 L HN 0.727 nan 8.230 nan 0.000 0.433 203 F N 0.146 119.935 119.950 -0.269 0.000 2.809 203 F HA 0.332 4.858 4.527 -0.001 0.000 0.369 203 F C -2.243 173.277 175.800 -0.466 0.000 1.225 203 F CA -2.719 55.139 58.000 -0.237 0.000 1.201 203 F CB 0.396 39.373 39.000 -0.040 0.000 1.527 203 F HN -0.077 nan 8.300 nan 0.000 0.565 204 P HA 0.214 nan 4.420 nan 0.000 0.232 204 P C 0.657 177.718 177.300 -0.397 0.000 1.814 204 P CA 0.143 62.458 63.100 -1.309 0.000 1.085 204 P CB 0.610 31.531 31.700 -1.298 0.000 1.901 205 G N 1.404 110.205 108.800 0.001 0.000 2.667 205 G HA2 0.072 4.032 3.960 -0.001 0.000 0.250 205 G HA3 0.072 4.032 3.960 -0.001 0.000 0.250 205 G C 0.225 175.282 174.900 0.262 0.000 1.212 205 G CA -0.249 44.935 45.100 0.140 0.000 0.874 205 G HN 0.260 nan 8.290 nan 0.000 0.561 206 D N -1.415 119.060 120.400 0.125 0.000 2.500 206 D HA 0.188 4.828 4.640 -0.001 0.000 0.217 206 D C 0.614 176.942 176.300 0.046 0.000 1.159 206 D CA 0.545 54.609 54.000 0.107 0.000 0.828 206 D CB 0.739 41.580 40.800 0.069 0.000 1.039 206 D HN 0.485 nan 8.370 nan 0.000 0.512 207 S N -1.250 114.461 115.700 0.018 0.000 2.595 207 S HA 0.204 4.674 4.470 -0.001 0.000 0.270 207 S C 0.665 175.231 174.600 -0.056 0.000 1.145 207 S CA -0.747 57.439 58.200 -0.024 0.000 0.825 207 S CB 1.837 65.011 63.200 -0.043 0.000 1.107 207 S HN -0.157 nan 8.310 nan 0.000 0.461 208 E N -0.027 120.132 120.200 -0.069 0.000 2.097 208 E HA -0.168 4.182 4.350 -0.001 0.000 0.196 208 E C 1.417 177.898 176.600 -0.198 0.000 1.000 208 E CA 1.562 57.903 56.400 -0.098 0.000 0.804 208 E CB -0.278 29.378 29.700 -0.072 0.000 0.740 208 E HN 0.540 nan 8.360 nan 0.000 0.454 209 I N 1.376 121.795 120.570 -0.252 0.000 2.617 209 I HA -0.161 4.008 4.170 -0.001 0.000 0.256 209 I C 1.817 177.565 176.117 -0.614 0.000 1.167 209 I CA 1.171 62.180 61.300 -0.486 0.000 1.469 209 I CB -0.032 37.694 38.000 -0.456 0.000 1.098 209 I HN -0.049 nan 8.210 nan 0.000 0.436 210 D N -0.676 119.531 120.400 -0.322 0.000 2.183 210 D HA -0.244 4.396 4.640 -0.001 0.000 0.203 210 D C 2.127 178.331 176.300 -0.160 0.000 0.969 210 D CA 0.891 54.770 54.000 -0.202 0.000 0.842 210 D CB 0.055 40.810 40.800 -0.075 0.000 0.957 210 D HN 0.277 nan 8.370 nan 0.000 0.484 211 Q N 0.003 119.715 119.800 -0.148 0.000 2.084 211 Q HA -0.065 4.275 4.340 -0.001 0.000 0.202 211 Q C 2.133 178.004 176.000 -0.214 0.000 0.978 211 Q CA 1.115 56.859 55.803 -0.097 0.000 0.844 211 Q CB -0.443 28.275 28.738 -0.034 0.000 0.898 211 Q HN 0.404 nan 8.270 nan 0.000 0.426 212 L N -0.799 120.207 121.223 -0.363 0.000 2.017 212 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 212 L C 1.814 178.353 176.870 -0.551 0.000 1.073 212 L CA 1.127 55.621 54.840 -0.577 0.000 0.745 212 L CB -0.262 41.315 42.059 -0.804 0.000 0.894 212 L HN 0.310 nan 8.230 nan 0.000 0.432 213 F N 0.201 119.849 119.950 -0.503 0.000 2.259 213 F HA -0.093 4.434 4.527 -0.000 0.000 0.298 213 F C 2.679 178.285 175.800 -0.322 0.000 1.088 213 F CA 0.814 58.614 58.000 -0.334 0.000 1.358 213 F CB -0.884 38.050 39.000 -0.110 0.000 1.040 213 F HN 0.027 nan 8.300 nan 0.000 0.505 214 R N 0.129 120.588 120.500 -0.069 0.000 2.096 214 R HA -0.131 4.209 4.340 -0.001 0.000 0.235 214 R C 2.268 178.537 176.300 -0.052 0.000 1.127 214 R CA 1.289 57.354 56.100 -0.058 0.000 0.968 214 R CB -0.434 29.876 30.300 0.017 0.000 0.861 214 R HN 0.242 nan 8.270 nan 0.000 0.440 215 I N -0.256 120.165 120.570 -0.247 0.000 2.179 215 I HA -0.278 3.892 4.170 -0.001 0.000 0.242 215 I C 1.700 177.933 176.117 0.193 0.000 1.088 215 I CA 1.112 62.183 61.300 -0.382 0.000 1.357 215 I CB -0.247 37.494 38.000 -0.431 0.000 1.051 215 I HN 0.075 nan 8.210 nan 0.000 0.409 216 F N 1.081 121.103 119.950 0.120 0.000 2.171 216 F HA -0.134 4.393 4.527 -0.000 0.000 0.300 216 F C 2.672 178.565 175.800 0.155 0.000 1.090 216 F CA 1.218 59.380 58.000 0.271 0.000 1.293 216 F CB -1.037 38.208 39.000 0.409 0.000 1.013 216 F HN 0.004 nan 8.300 nan 0.000 0.486 217 R N -0.805 119.684 120.500 -0.019 0.000 2.115 217 R HA -0.091 4.249 4.340 -0.001 0.000 0.230 217 R C 2.060 178.327 176.300 -0.056 0.000 1.111 217 R CA 1.677 57.556 56.100 -0.369 0.000 0.976 217 R CB -0.351 29.539 30.300 -0.683 0.000 0.870 217 R HN 0.190 nan 8.270 nan 0.000 0.445 218 T N 0.521 115.130 114.554 0.092 0.000 2.901 218 T HA 0.080 4.430 4.350 -0.001 0.000 0.252 218 T C 1.520 176.360 174.700 0.234 0.000 1.035 218 T CA 0.702 62.908 62.100 0.177 0.000 1.142 218 T CB 0.191 69.256 68.868 0.328 0.000 0.869 218 T HN 0.110 nan 8.240 nan 0.000 0.442 219 L N 0.361 121.751 121.223 0.277 0.000 2.640 219 L HA 0.404 4.744 4.340 -0.001 0.000 0.230 219 L C 1.021 178.078 176.870 0.312 0.000 1.123 219 L CA -0.331 54.660 54.840 0.251 0.000 0.900 219 L CB -0.159 41.990 42.059 0.150 0.000 1.146 219 L HN 0.392 nan 8.230 nan 0.000 0.484 220 G N 0.376 109.370 108.800 0.322 0.000 2.785 220 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.686 220 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.686 220 G C -0.248 174.782 174.900 0.217 0.000 1.155 220 G CA -0.849 44.416 45.100 0.276 0.000 0.760 220 G HN -0.064 nan 8.290 nan 0.000 0.624 221 T N 5.043 119.640 114.554 0.072 0.000 2.867 221 T HA 0.446 4.795 4.350 -0.001 0.000 0.297 221 T C -1.178 173.282 174.700 -0.400 0.000 0.989 221 T CA 0.394 62.283 62.100 -0.352 0.000 1.159 221 T CB 0.978 69.686 68.868 -0.267 0.000 0.928 221 T HN 0.642 nan 8.240 nan 0.000 0.538 222 P HA 0.419 nan 4.420 nan 0.000 0.276 222 P C -1.015 176.116 177.300 -0.282 0.000 1.252 222 P CA -0.476 62.291 63.100 -0.554 0.000 0.802 222 P CB 0.791 31.971 31.700 -0.867 0.000 1.035 223 D N -1.758 118.549 120.400 -0.154 0.000 2.643 223 D HA 0.129 4.769 4.640 -0.001 0.000 0.283 223 D C 0.704 176.955 176.300 -0.081 0.000 1.242 223 D CA -0.620 53.302 54.000 -0.130 0.000 0.863 223 D CB 0.111 40.856 40.800 -0.091 0.000 1.382 223 D HN 0.077 nan 8.370 nan 0.000 0.444 224 E N -0.260 119.875 120.200 -0.108 0.000 2.219 224 E HA -0.095 4.254 4.350 -0.001 0.000 0.198 224 E C 1.834 178.436 176.600 0.003 0.000 0.998 224 E CA 0.802 57.157 56.400 -0.076 0.000 0.818 224 E CB -0.072 29.569 29.700 -0.098 0.000 0.741 224 E HN 0.388 nan 8.360 nan 0.000 0.477 225 V N 0.391 120.310 119.914 0.009 0.000 2.302 225 V HA -0.183 3.937 4.120 -0.001 0.000 0.243 225 V C 2.514 178.654 176.094 0.075 0.000 1.036 225 V CA 1.145 63.465 62.300 0.034 0.000 1.020 225 V CB -0.420 31.414 31.823 0.018 0.000 0.657 225 V HN 0.053 nan 8.190 nan 0.000 0.453 226 V N -1.800 118.160 119.914 0.077 0.000 2.295 226 V HA -0.188 3.931 4.120 -0.001 0.000 0.246 226 V C 1.007 177.239 176.094 0.230 0.000 1.049 226 V CA 1.547 63.918 62.300 0.118 0.000 1.024 226 V CB -0.318 31.558 31.823 0.089 0.000 0.648 226 V HN 0.724 nan 8.190 nan 0.000 0.447 227 W N 2.103 123.394 121.300 -0.016 0.000 2.423 227 W HA 0.474 5.133 4.660 -0.001 0.000 0.286 227 W C -3.089 173.413 176.519 -0.029 0.000 1.001 227 W CA -3.689 53.659 57.345 0.005 0.000 1.643 227 W CB 0.267 29.714 29.460 -0.022 0.000 1.593 227 W HN 0.123 nan 8.180 nan 0.000 0.403 228 P HA 0.144 nan 4.420 nan 0.000 0.258 228 P C 0.929 178.254 177.300 0.042 0.000 1.172 228 P CA 2.609 65.771 63.100 0.104 0.000 0.762 228 P CB 0.584 32.355 31.700 0.119 0.000 0.764 229 G N 1.640 110.364 108.800 -0.127 0.000 2.254 229 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.225 229 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.225 229 G C 0.966 175.584 174.900 -0.470 0.000 1.003 229 G CA 0.199 45.169 45.100 -0.217 0.000 0.622 229 G HN 0.381 nan 8.290 nan 0.000 0.507 230 V N 0.544 119.993 119.914 -0.775 0.000 2.222 230 V HA -0.237 3.883 4.120 -0.001 0.000 0.252 230 V C 3.141 178.709 176.094 -0.876 0.000 1.060 230 V CA 3.727 65.397 62.300 -1.050 0.000 1.027 230 V CB -2.209 29.018 31.823 -0.993 0.000 0.644 230 V HN 1.248 nan 8.190 nan 0.000 0.448 231 T N -2.323 111.666 114.554 -0.941 0.000 2.918 231 T HA -0.174 4.175 4.350 -0.001 0.000 0.271 231 T C 1.654 176.056 174.700 -0.496 0.000 1.104 231 T CA 1.826 63.273 62.100 -1.088 0.000 1.114 231 T CB -0.560 67.912 68.868 -0.661 0.000 0.855 231 T HN 0.502 nan 8.240 nan 0.000 0.518 232 S N 0.286 115.770 115.700 -0.359 0.000 2.524 232 S HA 0.384 4.854 4.470 -0.001 0.000 0.215 232 S C 0.740 175.254 174.600 -0.143 0.000 0.986 232 S CA -0.354 57.731 58.200 -0.191 0.000 0.911 232 S CB -0.134 62.974 63.200 -0.154 0.000 0.805 232 S HN 0.422 nan 8.310 nan 0.000 0.501 233 M N 2.150 121.637 119.600 -0.189 0.000 2.249 233 M HA 0.115 4.595 4.480 -0.001 0.000 0.340 233 M C -1.666 174.623 176.300 -0.018 0.000 1.166 233 M CA -1.607 53.628 55.300 -0.108 0.000 1.115 233 M CB -0.559 31.945 32.600 -0.161 0.000 1.606 233 M HN -0.141 nan 8.290 nan 0.000 0.448 234 P HA -0.174 nan 4.420 nan 0.000 0.217 234 P C 0.225 177.536 177.300 0.018 0.000 1.151 234 P CA 1.549 64.643 63.100 -0.010 0.000 0.849 234 P CB 0.220 31.900 31.700 -0.033 0.000 0.787 235 D N -3.790 116.644 120.400 0.057 0.000 2.402 235 D HA 0.050 4.690 4.640 -0.001 0.000 0.216 235 D C 0.221 176.615 176.300 0.157 0.000 1.128 235 D CA -0.320 53.730 54.000 0.084 0.000 0.833 235 D CB -0.619 40.229 40.800 0.080 0.000 0.971 235 D HN 0.203 nan 8.370 nan 0.000 0.503 236 Y N 1.903 122.215 120.300 0.020 0.000 2.480 236 Y HA 0.161 4.710 4.550 -0.000 0.000 0.338 236 Y C 0.133 175.814 175.900 -0.365 0.000 1.220 236 Y CA 0.219 58.298 58.100 -0.034 0.000 1.430 236 Y CB 0.523 38.936 38.460 -0.078 0.000 1.311 236 Y HN -0.366 nan 8.280 nan 0.000 0.575 237 K N 6.625 125.890 120.400 -1.891 0.000 2.427 237 K HA 0.248 4.568 4.320 -0.001 0.000 0.252 237 K C -2.357 173.340 176.600 -1.505 0.000 0.931 237 K CA -1.847 53.593 56.287 -1.411 0.000 0.793 237 K CB 2.200 33.957 32.500 -1.239 0.000 1.211 237 K HN 0.337 nan 8.250 nan 0.000 0.426 238 P HA -0.140 nan 4.420 nan 0.000 0.223 238 P C 0.852 177.979 177.300 -0.288 0.000 1.151 238 P CA 0.985 63.912 63.100 -0.289 0.000 0.787 238 P CB 0.227 31.862 31.700 -0.108 0.000 0.788 239 S N -2.226 113.279 115.700 -0.326 0.000 2.607 239 S HA -0.003 4.467 4.470 -0.001 0.000 0.224 239 S C 0.586 175.155 174.600 -0.052 0.000 0.969 239 S CA -0.107 57.997 58.200 -0.161 0.000 0.927 239 S CB -1.142 61.997 63.200 -0.102 0.000 0.772 239 S HN -0.141 nan 8.310 nan 0.000 0.533 240 F N 3.555 123.401 119.950 -0.172 0.000 2.572 240 F HA 0.362 4.888 4.527 -0.001 0.000 0.370 240 F C -2.175 173.421 175.800 -0.340 0.000 1.103 240 F CA -2.951 54.964 58.000 -0.142 0.000 1.286 240 F CB -0.672 38.325 39.000 -0.005 0.000 1.105 240 F HN 0.019 nan 8.300 nan 0.000 0.583 241 P HA 0.027 nan 4.420 nan 0.000 0.268 241 P C -0.777 176.055 177.300 -0.779 0.000 1.205 241 P CA -0.126 62.444 63.100 -0.883 0.000 0.771 241 P CB 0.458 31.047 31.700 -1.852 0.000 0.858 242 K N 3.364 123.428 120.400 -0.559 0.000 2.206 242 K HA 0.197 4.517 4.320 -0.001 0.000 0.268 242 K C -0.447 175.976 176.600 -0.296 0.000 1.111 242 K CA -0.037 56.056 56.287 -0.323 0.000 0.955 242 K CB -0.067 32.323 32.500 -0.184 0.000 1.406 242 K HN 0.423 nan 8.250 nan 0.000 0.427 243 W N 1.470 122.741 121.300 -0.049 0.000 2.237 243 W HA 0.429 5.088 4.660 -0.001 0.000 0.335 243 W C 0.473 176.993 176.519 0.001 0.000 1.230 243 W CA -1.247 56.091 57.345 -0.012 0.000 1.253 243 W CB 0.854 30.327 29.460 0.022 0.000 1.129 243 W HN 0.361 nan 8.180 nan 0.000 0.590 244 A N 3.168 126.140 122.820 0.254 0.000 2.306 244 A HA 0.449 4.769 4.320 -0.001 0.000 0.314 244 A C 0.248 177.933 177.584 0.168 0.000 1.164 244 A CA -0.821 51.310 52.037 0.157 0.000 0.822 244 A CB 0.434 19.499 19.000 0.108 0.000 1.130 244 A HN 0.660 nan 8.150 nan 0.000 0.496 245 R N 2.916 123.502 120.500 0.144 0.000 2.473 245 R HA 0.038 4.377 4.340 -0.001 0.000 0.315 245 R C 0.359 176.729 176.300 0.118 0.000 0.972 245 R CA 0.196 56.382 56.100 0.143 0.000 1.047 245 R CB 0.152 30.525 30.300 0.121 0.000 0.932 245 R HN 0.838 nan 8.270 nan 0.000 0.411 246 Q N 2.376 122.244 119.800 0.114 0.000 2.631 246 Q HA 0.016 4.356 4.340 -0.001 0.000 0.210 246 Q C -0.655 175.409 176.000 0.106 0.000 1.094 246 Q CA -0.456 55.400 55.803 0.088 0.000 1.055 246 Q CB 0.278 29.051 28.738 0.057 0.000 1.261 246 Q HN 0.600 nan 8.270 nan 0.000 0.615 247 D N -0.694 119.752 120.400 0.077 0.000 2.351 247 D HA 0.028 4.668 4.640 -0.001 0.000 0.251 247 D C -0.477 175.892 176.300 0.115 0.000 1.137 247 D CA -0.184 53.870 54.000 0.090 0.000 0.879 247 D CB 0.396 41.224 40.800 0.047 0.000 1.181 247 D HN 0.489 nan 8.370 nan 0.000 0.448 248 F N 2.461 122.394 119.950 -0.028 0.000 2.407 248 F HA -0.052 4.474 4.527 -0.001 0.000 0.299 248 F C 2.394 178.152 175.800 -0.071 0.000 1.097 248 F CA 0.688 58.657 58.000 -0.053 0.000 1.422 248 F CB -0.133 38.834 39.000 -0.053 0.000 1.067 248 F HN 0.408 nan 8.300 nan 0.000 0.539 249 S N -0.117 115.597 115.700 0.023 0.000 2.370 249 S HA -0.218 4.252 4.470 -0.001 0.000 0.226 249 S C 2.077 176.600 174.600 -0.128 0.000 1.033 249 S CA 1.521 59.690 58.200 -0.051 0.000 1.011 249 S CB -0.161 63.035 63.200 -0.006 0.000 0.852 249 S HN 0.229 nan 8.310 nan 0.000 0.457 250 K N 0.444 120.775 120.400 -0.114 0.000 2.366 250 K HA 0.226 4.546 4.320 -0.001 0.000 0.198 250 K C 1.647 178.126 176.600 -0.202 0.000 1.044 250 K CA 0.373 56.584 56.287 -0.127 0.000 0.973 250 K CB -0.152 32.300 32.500 -0.081 0.000 0.767 250 K HN 0.220 nan 8.250 nan 0.000 0.475 251 V N 0.103 119.835 119.914 -0.304 0.000 2.488 251 V HA -0.067 4.053 4.120 -0.001 0.000 0.246 251 V C 0.816 176.608 176.094 -0.503 0.000 1.046 251 V CA 1.148 63.195 62.300 -0.423 0.000 1.053 251 V CB 0.114 31.602 31.823 -0.558 0.000 0.679 251 V HN 0.130 nan 8.190 nan 0.000 0.458 252 V N -3.205 116.374 119.914 -0.559 0.000 2.361 252 V HA 0.429 4.548 4.120 -0.001 0.000 0.252 252 V C -1.862 174.054 176.094 -0.297 0.000 0.986 252 V CA -1.513 60.511 62.300 -0.460 0.000 1.033 252 V CB 0.393 31.869 31.823 -0.578 0.000 1.282 252 V HN 0.188 nan 8.190 nan 0.000 0.514 253 P HA -0.075 nan 4.420 nan 0.000 0.216 253 P C -1.240 175.994 177.300 -0.109 0.000 1.157 253 P CA 2.156 65.169 63.100 -0.146 0.000 0.880 253 P CB -0.925 30.701 31.700 -0.123 0.000 0.791 254 P HA -0.011 nan 4.420 nan 0.000 0.233 254 P C 0.025 177.305 177.300 -0.033 0.000 1.167 254 P CA 0.540 63.603 63.100 -0.061 0.000 0.770 254 P CB -0.112 31.554 31.700 -0.057 0.000 0.837 255 L N 1.676 122.859 121.223 -0.066 0.000 2.319 255 L HA 0.148 4.488 4.340 -0.001 0.000 0.280 255 L C 0.661 177.542 176.870 0.018 0.000 1.099 255 L CA -0.584 54.245 54.840 -0.018 0.000 0.828 255 L CB -0.093 41.890 42.059 -0.126 0.000 1.150 255 L HN -0.011 nan 8.230 nan 0.000 0.442 256 D N 1.932 122.384 120.400 0.086 0.000 2.384 256 D HA 0.025 4.664 4.640 -0.001 0.000 0.244 256 D C 0.794 177.145 176.300 0.085 0.000 1.251 256 D CA -0.281 53.769 54.000 0.083 0.000 0.961 256 D CB 0.553 41.416 40.800 0.104 0.000 1.116 256 D HN 0.413 nan 8.370 nan 0.000 0.484 257 E N -0.418 119.830 120.200 0.079 0.000 2.085 257 E HA -0.164 4.186 4.350 -0.001 0.000 0.194 257 E C 1.399 178.064 176.600 0.110 0.000 0.994 257 E CA 1.369 57.817 56.400 0.080 0.000 0.801 257 E CB -0.264 29.476 29.700 0.068 0.000 0.743 257 E HN 0.435 nan 8.360 nan 0.000 0.453 258 D N -0.423 120.073 120.400 0.159 0.000 2.097 258 D HA -0.093 4.546 4.640 -0.001 0.000 0.195 258 D C 2.022 178.401 176.300 0.131 0.000 0.989 258 D CA 1.539 55.690 54.000 0.252 0.000 0.827 258 D CB -0.616 40.382 40.800 0.330 0.000 0.966 258 D HN 0.328 nan 8.370 nan 0.000 0.456 259 G N 0.564 109.399 108.800 0.058 0.000 2.422 259 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.218 259 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.218 259 G C 1.733 176.490 174.900 -0.237 0.000 1.146 259 G CA 0.339 45.159 45.100 -0.467 0.000 0.769 259 G HN 0.233 nan 8.290 nan 0.000 0.547 260 R N 0.250 120.718 120.500 -0.052 0.000 2.115 260 R HA -0.017 4.322 4.340 -0.001 0.000 0.230 260 R C 2.896 179.210 176.300 0.024 0.000 1.111 260 R CA 1.224 57.367 56.100 0.071 0.000 0.976 260 R CB -0.346 30.043 30.300 0.148 0.000 0.870 260 R HN 0.435 nan 8.270 nan 0.000 0.445 261 S N 1.167 116.871 115.700 0.006 0.000 2.345 261 S HA -0.133 4.337 4.470 -0.001 0.000 0.220 261 S C 1.951 176.503 174.600 -0.081 0.000 1.031 261 S CA 1.042 59.264 58.200 0.037 0.000 0.996 261 S CB -0.176 63.149 63.200 0.208 0.000 0.882 261 S HN 0.238 nan 8.310 nan 0.000 0.445 262 L N 1.413 122.407 121.223 -0.383 0.000 2.012 262 L HA 0.051 4.391 4.340 -0.001 0.000 0.210 262 L C 2.226 178.993 176.870 -0.172 0.000 1.073 262 L CA 1.843 56.350 54.840 -0.555 0.000 0.748 262 L CB -1.020 40.487 42.059 -0.920 0.000 0.891 262 L HN 0.469 nan 8.230 nan 0.000 0.431 263 L N -0.411 120.778 121.223 -0.057 0.000 2.046 263 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 263 L C 2.667 179.506 176.870 -0.051 0.000 1.077 263 L CA 2.207 57.073 54.840 0.044 0.000 0.747 263 L CB -1.032 41.051 42.059 0.040 0.000 0.896 263 L HN 0.609 nan 8.230 nan 0.000 0.432 264 S N -1.967 113.629 115.700 -0.173 0.000 2.453 264 S HA -0.170 4.300 4.470 -0.001 0.000 0.231 264 S C 1.833 176.369 174.600 -0.107 0.000 1.005 264 S CA 0.841 58.832 58.200 -0.348 0.000 0.949 264 S CB -0.479 62.387 63.200 -0.557 0.000 0.774 264 S HN 0.652 nan 8.310 nan 0.000 0.510 265 Q N 0.348 120.141 119.800 -0.011 0.000 2.187 265 Q HA 0.221 4.561 4.340 -0.001 0.000 0.199 265 Q C 2.050 178.093 176.000 0.072 0.000 0.957 265 Q CA 0.967 56.827 55.803 0.095 0.000 0.857 265 Q CB -0.268 28.512 28.738 0.070 0.000 0.929 265 Q HN 0.614 nan 8.270 nan 0.000 0.453 266 M N -0.037 119.578 119.600 0.025 0.000 2.394 266 M HA -0.045 4.434 4.480 -0.001 0.000 0.264 266 M C 0.900 177.209 176.300 0.015 0.000 1.073 266 M CA 1.017 56.339 55.300 0.037 0.000 1.111 266 M CB 0.308 32.925 32.600 0.028 0.000 1.401 266 M HN 0.112 nan 8.290 nan 0.000 0.448 267 L N -0.958 120.227 121.223 -0.062 0.000 2.928 267 L HA 0.206 4.545 4.340 -0.001 0.000 0.246 267 L C 0.437 177.350 176.870 0.071 0.000 1.239 267 L CA -0.410 54.344 54.840 -0.143 0.000 1.035 267 L CB -0.650 41.174 42.059 -0.392 0.000 1.360 267 L HN 0.200 nan 8.230 nan 0.000 0.529 268 H N -0.563 118.511 119.070 0.007 0.000 2.897 268 H HA -0.053 4.503 4.556 -0.001 0.000 0.347 268 H C 0.458 175.772 175.328 -0.022 0.000 1.068 268 H CA 0.689 56.728 56.048 -0.015 0.000 1.426 268 H CB 1.138 30.896 29.762 -0.007 0.000 1.410 268 H HN 0.113 nan 8.280 nan 0.000 0.597 269 Y N 1.313 121.588 120.300 -0.041 0.000 2.200 269 Y HA -0.192 4.358 4.550 -0.001 0.000 0.290 269 Y C 1.239 176.548 175.900 -0.985 0.000 1.137 269 Y CA 1.396 59.282 58.100 -0.357 0.000 1.163 269 Y CB -0.056 38.309 38.460 -0.159 0.000 0.988 269 Y HN 0.628 nan 8.280 nan 0.000 0.518 270 D N 0.256 120.369 120.400 -0.478 0.000 2.325 270 D HA 0.081 4.721 4.640 -0.001 0.000 0.251 270 D C -2.050 174.092 176.300 -0.264 0.000 1.196 270 D CA -2.112 51.497 54.000 -0.652 0.000 0.866 270 D CB 1.297 42.018 40.800 -0.130 0.000 1.101 270 D HN -0.057 nan 8.370 nan 0.000 0.476 271 P HA -0.145 nan 4.420 nan 0.000 0.216 271 P C 0.713 178.001 177.300 -0.020 0.000 1.153 271 P CA 0.950 64.009 63.100 -0.069 0.000 0.858 271 P CB 0.181 31.882 31.700 0.001 0.000 0.789 272 N N -1.054 117.647 118.700 0.002 0.000 2.443 272 N HA -0.107 4.633 4.740 -0.001 0.000 0.184 272 N C 1.379 176.875 175.510 -0.023 0.000 1.037 272 N CA 0.975 54.030 53.050 0.009 0.000 0.896 272 N CB -0.274 38.235 38.487 0.037 0.000 0.959 272 N HN 0.179 nan 8.380 nan 0.000 0.442 273 K N 0.343 120.708 120.400 -0.058 0.000 2.335 273 K HA 0.106 4.425 4.320 -0.001 0.000 0.195 273 K C 0.470 176.886 176.600 -0.306 0.000 1.058 273 K CA -0.178 56.000 56.287 -0.182 0.000 0.988 273 K CB 0.307 32.694 32.500 -0.188 0.000 0.880 273 K HN 0.091 nan 8.250 nan 0.000 0.513 274 R N 1.939 122.348 120.500 -0.152 0.000 2.474 274 R HA -0.071 4.268 4.340 -0.001 0.000 0.290 274 R C 0.240 176.517 176.300 -0.039 0.000 0.918 274 R CA 0.089 56.161 56.100 -0.046 0.000 1.130 274 R CB -0.104 30.238 30.300 0.071 0.000 0.881 274 R HN 0.115 nan 8.270 nan 0.000 0.416 275 I N 3.609 124.168 120.570 -0.017 0.000 2.815 275 I HA -0.096 4.074 4.170 -0.001 0.000 0.291 275 I C 0.526 176.685 176.117 0.069 0.000 1.209 275 I CA 0.560 61.874 61.300 0.025 0.000 1.431 275 I CB 0.695 38.729 38.000 0.056 0.000 1.351 275 I HN 0.843 nan 8.210 nan 0.000 0.585 276 S N 5.726 121.475 115.700 0.082 0.000 2.655 276 S HA 0.433 4.903 4.470 -0.001 0.000 0.265 276 S C 1.023 175.694 174.600 0.118 0.000 1.240 276 S CA -0.177 58.095 58.200 0.119 0.000 0.986 276 S CB 1.595 64.867 63.200 0.119 0.000 0.985 276 S HN 0.798 nan 8.310 nan 0.000 0.562 277 A N 1.062 123.956 122.820 0.123 0.000 1.902 277 A HA -0.054 4.265 4.320 -0.001 0.000 0.217 277 A C 2.193 179.811 177.584 0.057 0.000 1.181 277 A CA 1.641 53.711 52.037 0.054 0.000 0.623 277 A CB -0.989 17.986 19.000 -0.041 0.000 0.818 277 A HN 0.921 nan 8.150 nan 0.000 0.443 278 K N -0.419 120.026 120.400 0.076 0.000 2.009 278 K HA -0.168 4.152 4.320 -0.001 0.000 0.210 278 K C 2.185 178.843 176.600 0.098 0.000 1.049 278 K CA 1.436 57.769 56.287 0.076 0.000 0.929 278 K CB -0.315 32.236 32.500 0.085 0.000 0.714 278 K HN 0.400 nan 8.250 nan 0.000 0.440 279 A N 0.748 123.633 122.820 0.108 0.000 1.929 279 A HA -0.023 4.296 4.320 -0.001 0.000 0.216 279 A C 2.244 179.938 177.584 0.183 0.000 1.176 279 A CA 1.583 53.696 52.037 0.126 0.000 0.628 279 A CB -0.589 18.475 19.000 0.106 0.000 0.816 279 A HN 0.462 nan 8.150 nan 0.000 0.444 280 A N -0.095 122.838 122.820 0.189 0.000 1.986 280 A HA -0.101 4.219 4.320 -0.001 0.000 0.220 280 A C 2.028 179.854 177.584 0.404 0.000 1.171 280 A CA 1.500 53.698 52.037 0.270 0.000 0.640 280 A CB -0.597 18.526 19.000 0.205 0.000 0.811 280 A HN 0.493 nan 8.150 nan 0.000 0.451 281 L N -1.446 119.940 121.223 0.272 0.000 2.376 281 L HA -0.088 4.252 4.340 -0.001 0.000 0.219 281 L C 2.539 179.636 176.870 0.378 0.000 1.133 281 L CA 0.734 55.742 54.840 0.279 0.000 0.816 281 L CB -0.231 41.892 42.059 0.105 0.000 0.933 281 L HN 0.450 nan 8.230 nan 0.000 0.449 282 A N -2.537 120.469 122.820 0.311 0.000 2.308 282 A HA 0.003 4.323 4.320 -0.001 0.000 0.217 282 A C 0.847 178.581 177.584 0.251 0.000 1.216 282 A CA -0.246 51.936 52.037 0.240 0.000 0.864 282 A CB -0.377 18.714 19.000 0.151 0.000 0.902 282 A HN 0.257 nan 8.150 nan 0.000 0.499 283 H N 0.901 120.134 119.070 0.271 0.000 2.897 283 H HA 0.061 4.617 4.556 -0.000 0.000 0.347 283 H C -1.717 173.704 175.328 0.154 0.000 1.068 283 H CA -0.865 55.298 56.048 0.192 0.000 1.426 283 H CB 1.122 30.986 29.762 0.169 0.000 1.410 283 H HN 0.018 nan 8.280 nan 0.000 0.597 284 P HA -0.170 nan 4.420 nan 0.000 0.219 284 P C 1.350 178.727 177.300 0.128 0.000 1.146 284 P CA 0.856 63.977 63.100 0.035 0.000 0.808 284 P CB -0.203 31.458 31.700 -0.065 0.000 0.779 285 F N -0.808 119.194 119.950 0.087 0.000 2.287 285 F HA -0.140 4.387 4.527 -0.001 0.000 0.301 285 F C 1.146 176.703 175.800 -0.404 0.000 1.069 285 F CA 1.301 59.168 58.000 -0.222 0.000 1.372 285 F CB -0.431 38.285 39.000 -0.474 0.000 1.056 285 F HN -0.165 nan 8.300 nan 0.000 0.523 286 F N -0.506 119.457 119.950 0.022 0.000 2.664 286 F HA 0.190 4.716 4.527 -0.001 0.000 0.303 286 F C 1.956 177.601 175.800 -0.258 0.000 1.092 286 F CA -0.086 57.785 58.000 -0.215 0.000 1.305 286 F CB -0.790 38.107 39.000 -0.171 0.000 1.054 286 F HN -0.079 nan 8.300 nan 0.000 0.565 287 Q N 0.539 120.316 119.800 -0.038 0.000 2.167 287 Q HA -0.148 4.192 4.340 -0.001 0.000 0.202 287 Q C 1.389 177.331 176.000 -0.097 0.000 0.970 287 Q CA 1.553 57.325 55.803 -0.053 0.000 0.855 287 Q CB -0.004 28.716 28.738 -0.029 0.000 0.911 287 Q HN 0.358 nan 8.270 nan 0.000 0.438 288 D N -0.850 119.468 120.400 -0.137 0.000 2.358 288 D HA -0.013 4.627 4.640 -0.001 0.000 0.224 288 D C 0.074 176.281 176.300 -0.156 0.000 1.123 288 D CA -0.200 53.721 54.000 -0.132 0.000 0.833 288 D CB -0.219 40.507 40.800 -0.124 0.000 0.946 288 D HN -0.021 nan 8.370 nan 0.000 0.505 289 V N 1.413 121.207 119.914 -0.199 0.000 2.763 289 V HA 0.307 4.427 4.120 -0.001 0.000 0.306 289 V C 0.477 176.481 176.094 -0.150 0.000 1.059 289 V CA 0.853 63.022 62.300 -0.218 0.000 1.138 289 V CB 0.744 32.311 31.823 -0.427 0.000 0.940 289 V HN 0.600 nan 8.190 nan 0.000 0.489 290 T N 3.222 117.718 114.554 -0.096 0.000 2.693 290 T HA 0.476 4.826 4.350 -0.001 0.000 0.278 290 T C -0.435 174.258 174.700 -0.012 0.000 0.994 290 T CA -0.824 61.247 62.100 -0.049 0.000 1.033 290 T CB 1.503 70.345 68.868 -0.044 0.000 1.342 290 T HN 0.587 nan 8.240 nan 0.000 0.538 291 K N 2.035 122.436 120.400 0.002 0.000 2.682 291 K HA 0.397 4.717 4.320 -0.001 0.000 0.189 291 K C -2.560 174.042 176.600 0.003 0.000 1.062 291 K CA -1.760 54.539 56.287 0.020 0.000 0.997 291 K CB 0.221 32.745 32.500 0.039 0.000 1.405 291 K HN 0.396 nan 8.250 nan 0.000 0.588 292 P HA 0.015 nan 4.420 nan 0.000 0.274 292 P C -0.598 176.694 177.300 -0.014 0.000 1.256 292 P CA -0.668 62.421 63.100 -0.019 0.000 0.795 292 P CB 0.778 32.457 31.700 -0.036 0.000 1.038 293 V N -1.187 118.730 119.914 0.005 0.000 2.472 293 V HA 0.621 4.740 4.120 -0.001 0.000 0.290 293 V C -2.370 173.745 176.094 0.036 0.000 1.037 293 V CA -2.129 60.181 62.300 0.018 0.000 0.908 293 V CB 0.918 32.756 31.823 0.025 0.000 0.985 293 V HN 0.470 nan 8.190 nan 0.000 0.454 294 P HA 0.318 nan 4.420 nan 0.000 0.276 294 P C -0.406 177.005 177.300 0.185 0.000 1.244 294 P CA 0.148 63.307 63.100 0.098 0.000 0.801 294 P CB 1.584 33.216 31.700 -0.114 0.000 1.006 295 H N 1.471 120.671 119.070 0.217 0.000 2.336 295 H HA 0.536 5.091 4.556 -0.001 0.000 0.307 295 H C 0.421 175.927 175.328 0.296 0.000 1.056 295 H CA 1.310 57.469 56.048 0.184 0.000 1.471 295 H CB 0.306 30.144 29.762 0.127 0.000 1.502 295 H HN 0.398 nan 8.280 nan 0.000 0.630 296 L N 0.000 121.619 121.223 0.660 0.000 2.949 296 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 296 L CA 0.000 nan 54.840 nan 0.000 0.813 296 L CB 0.000 nan 42.059 nan 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502