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 3luf_1_B DATA FIRST_RESID 2 DATA SEQUENCE KQKILIVEDS XTIRRXLIQA IAQQTGLEID AFDTLEGARH CQGDEYVVAL DATA SEQUENCE VDLTLPDAPS GEAVKVLLER GLPVVILTAD ISEDKREAWL EAGVLDYVXK DATA SEQUENCE DSRHSLQYAV GLVHRLYLNQ QIEVLVVDDS RTSRHRTXAQ LRKQLLQVHE DATA SEQUENCE ASHAREALAT LEQHPAIRLV LVDYYXPEID GISLVRXLRE RYSKQQLAII DATA SEQUENCE GISVSDKRGL SARYLKQGAN DFLNQPFEPE ELQCRVSHNL EALEQF 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.706 176.600 0.177 0.000 0.988 2 K CA 0.000 56.316 56.287 0.048 0.000 0.838 2 K CB 0.000 32.511 32.500 0.018 0.000 1.064 3 Q N 1.432 121.296 119.800 0.105 0.000 2.055 3 Q HA 0.245 4.585 4.340 -0.000 0.000 0.226 3 Q C -1.084 174.906 176.000 -0.016 0.000 0.805 3 Q CA -0.093 55.765 55.803 0.091 0.000 1.072 3 Q CB 0.780 29.527 28.738 0.014 0.000 1.219 3 Q HN 0.407 nan 8.270 nan 0.000 0.451 4 K N 0.751 121.140 120.400 -0.018 0.000 2.318 4 K HA 0.570 4.890 4.320 -0.000 0.000 0.249 4 K C -1.515 175.176 176.600 0.152 0.000 0.942 4 K CA -0.664 55.608 56.287 -0.023 0.000 0.808 4 K CB 1.827 34.186 32.500 -0.234 0.000 1.189 4 K HN 0.225 nan 8.250 nan 0.000 0.428 5 I N 3.896 124.600 120.570 0.223 0.000 2.646 5 I HA 0.415 4.584 4.170 -0.000 0.000 0.299 5 I C -1.713 174.562 176.117 0.264 0.000 1.036 5 I CA -1.355 60.096 61.300 0.250 0.000 1.074 5 I CB 1.503 39.565 38.000 0.104 0.000 1.258 5 I HN 0.601 nan 8.210 nan 0.000 0.430 6 L N 8.098 129.362 121.223 0.068 0.000 2.322 6 L HA 0.630 4.970 4.340 -0.000 0.000 0.281 6 L C -1.355 175.475 176.870 -0.067 0.000 1.014 6 L CA -0.161 54.603 54.840 -0.128 0.000 0.815 6 L CB 1.449 43.198 42.059 -0.516 0.000 1.247 6 L HN 0.440 nan 8.230 nan 0.000 0.421 7 I N 5.577 126.115 120.570 -0.053 0.000 2.436 7 I HA 0.453 4.622 4.170 -0.000 0.000 0.289 7 I C -1.053 175.062 176.117 -0.005 0.000 1.010 7 I CA -0.827 60.448 61.300 -0.041 0.000 1.098 7 I CB 1.996 39.964 38.000 -0.054 0.000 1.266 7 I HN 0.250 nan 8.210 nan 0.000 0.434 8 V N 5.031 124.948 119.914 0.004 0.000 2.349 8 V HA 0.531 4.651 4.120 -0.000 0.000 0.284 8 V C -0.640 175.460 176.094 0.010 0.000 1.014 8 V CA -0.441 61.883 62.300 0.042 0.000 0.826 8 V CB 1.321 33.162 31.823 0.030 0.000 1.009 8 V HN 0.754 nan 8.190 nan 0.000 0.431 9 E N 3.399 123.609 120.200 0.017 0.000 2.343 9 E HA 0.295 4.645 4.350 -0.000 0.000 0.288 9 E C 0.009 176.615 176.600 0.011 0.000 0.907 9 E CA -0.426 55.975 56.400 0.002 0.000 0.792 9 E CB 1.630 31.324 29.700 -0.009 0.000 1.275 9 E HN 0.582 nan 8.360 nan 0.000 0.402 10 D N 2.268 122.674 120.400 0.010 0.000 2.348 10 D HA 0.006 4.646 4.640 -0.000 0.000 0.211 10 D C 0.731 177.035 176.300 0.008 0.000 0.998 10 D CA 0.053 54.062 54.000 0.014 0.000 0.873 10 D CB 0.219 41.028 40.800 0.014 0.000 0.925 10 D HN 0.218 nan 8.370 nan 0.000 0.524 14 I N 1.560 122.125 120.570 -0.007 0.000 2.286 14 I HA -0.006 4.164 4.170 -0.000 0.000 0.245 14 I C 2.682 178.791 176.117 -0.013 0.000 1.104 14 I CA 1.329 62.624 61.300 -0.009 0.000 1.397 14 I CB -0.207 37.789 38.000 -0.007 0.000 1.072 14 I HN 0.125 nan 8.210 nan 0.000 0.417 15 R N 1.212 121.703 120.500 -0.015 0.000 2.073 15 R HA -0.092 4.247 4.340 -0.000 0.000 0.234 15 R C 1.371 177.654 176.300 -0.028 0.000 1.134 15 R CA 0.937 57.023 56.100 -0.023 0.000 0.952 15 R CB 0.049 30.334 30.300 -0.025 0.000 0.850 15 R HN 0.240 nan 8.270 nan 0.000 0.433 19 I N 0.925 121.476 120.570 -0.032 0.000 2.127 19 I HA -0.338 3.832 4.170 -0.000 0.000 0.241 19 I C 2.481 178.579 176.117 -0.033 0.000 1.075 19 I CA 2.098 63.375 61.300 -0.038 0.000 1.334 19 I CB -0.147 37.824 38.000 -0.047 0.000 1.040 19 I HN 0.403 nan 8.210 nan 0.000 0.405 20 Q N 0.772 120.555 119.800 -0.028 0.000 2.084 20 Q HA -0.236 4.103 4.340 -0.000 0.000 0.202 20 Q C 2.310 178.294 176.000 -0.026 0.000 0.978 20 Q CA 2.011 57.798 55.803 -0.025 0.000 0.844 20 Q CB -0.099 28.627 28.738 -0.020 0.000 0.898 20 Q HN 0.566 nan 8.270 nan 0.000 0.426 21 A N 0.488 123.294 122.820 -0.024 0.000 1.898 21 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 21 A C 1.954 179.517 177.584 -0.036 0.000 1.181 21 A CA 1.184 53.205 52.037 -0.026 0.000 0.620 21 A CB -0.549 18.440 19.000 -0.018 0.000 0.819 21 A HN 0.456 nan 8.150 nan 0.000 0.442 22 I N -0.324 120.226 120.570 -0.033 0.000 2.315 22 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 22 I C 2.889 178.981 176.117 -0.042 0.000 1.117 22 I CA 0.893 62.172 61.300 -0.035 0.000 1.404 22 I CB -0.232 37.753 38.000 -0.024 0.000 1.071 22 I HN 0.346 nan 8.210 nan 0.000 0.419 23 A N -0.020 122.777 122.820 -0.040 0.000 1.930 23 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 23 A C 2.320 179.877 177.584 -0.046 0.000 1.175 23 A CA 1.701 53.713 52.037 -0.042 0.000 0.627 23 A CB -0.522 18.456 19.000 -0.037 0.000 0.815 23 A HN 0.529 nan 8.150 nan 0.000 0.443 24 Q N -1.123 118.650 119.800 -0.045 0.000 2.250 24 Q HA -0.038 4.302 4.340 -0.000 0.000 0.200 24 Q C 1.643 177.605 176.000 -0.063 0.000 0.941 24 Q CA 1.095 56.870 55.803 -0.047 0.000 0.872 24 Q CB 0.039 28.754 28.738 -0.038 0.000 0.965 24 Q HN 0.781 nan 8.270 nan 0.000 0.480 25 Q N 0.011 119.763 119.800 -0.079 0.000 2.281 25 Q HA 0.109 4.449 4.340 -0.000 0.000 0.215 25 Q C 0.229 176.122 176.000 -0.179 0.000 0.867 25 Q CA 0.608 56.336 55.803 -0.124 0.000 0.940 25 Q CB 1.540 30.206 28.738 -0.121 0.000 1.111 25 Q HN 0.284 nan 8.270 nan 0.000 0.513 26 T N -4.272 110.215 114.554 -0.111 0.000 2.888 26 T HA 0.534 4.884 4.350 -0.000 0.000 0.288 26 T C 0.689 175.353 174.700 -0.060 0.000 1.063 26 T CA -0.458 61.604 62.100 -0.063 0.000 1.010 26 T CB 1.748 70.619 68.868 0.005 0.000 1.214 26 T HN 0.009 nan 8.240 nan 0.000 0.533 27 G N 0.347 109.103 108.800 -0.073 0.000 3.284 27 G HA2 0.369 4.328 3.960 -0.000 0.000 0.236 27 G HA3 0.369 4.328 3.960 -0.000 0.000 0.236 27 G C 0.238 175.017 174.900 -0.200 0.000 1.158 27 G CA -0.420 44.593 45.100 -0.146 0.000 0.774 27 G HN 0.660 nan 8.290 nan 0.000 0.545 28 L N 1.205 122.334 121.223 -0.156 0.000 2.349 28 L HA 0.284 4.624 4.340 -0.000 0.000 0.275 28 L C 0.368 177.194 176.870 -0.074 0.000 1.115 28 L CA -0.591 54.170 54.840 -0.131 0.000 0.820 28 L CB 1.095 43.114 42.059 -0.066 0.000 1.135 28 L HN 0.192 nan 8.230 nan 0.000 0.445 29 E N 3.408 123.570 120.200 -0.062 0.000 2.408 29 E HA 0.351 4.701 4.350 -0.000 0.000 0.259 29 E C -0.803 175.797 176.600 0.000 0.000 1.110 29 E CA -0.060 56.320 56.400 -0.033 0.000 0.929 29 E CB 1.126 30.806 29.700 -0.034 0.000 0.971 29 E HN 0.378 nan 8.360 nan 0.000 0.438 30 I N 1.603 122.175 120.570 0.003 0.000 2.499 30 I HA 0.202 4.372 4.170 -0.000 0.000 0.288 30 I C -0.971 175.146 176.117 0.000 0.000 1.048 30 I CA -0.791 60.516 61.300 0.011 0.000 1.062 30 I CB 1.892 39.874 38.000 -0.029 0.000 1.238 30 I HN 0.262 nan 8.210 nan 0.000 0.426 31 D N 5.848 126.272 120.400 0.040 0.000 2.344 31 D HA 0.642 5.282 4.640 -0.000 0.000 0.239 31 D C -0.638 175.450 176.300 -0.354 0.000 1.064 31 D CA -0.110 53.829 54.000 -0.102 0.000 0.829 31 D CB 2.311 43.236 40.800 0.208 0.000 1.129 31 D HN 0.586 nan 8.370 nan 0.000 0.506 32 A N 2.574 124.988 122.820 -0.676 0.000 2.356 32 A HA 0.753 5.073 4.320 -0.000 0.000 0.310 32 A C -1.292 175.765 177.584 -0.878 0.000 1.075 32 A CA -0.616 51.081 52.037 -0.567 0.000 0.746 32 A CB 0.810 19.650 19.000 -0.267 0.000 1.221 32 A HN 0.375 nan 8.150 nan 0.000 0.443 33 F N 0.705 120.652 119.950 -0.006 0.000 2.588 33 F HA 0.402 4.929 4.527 -0.000 0.000 0.314 33 F C 0.715 176.509 175.800 -0.011 0.000 1.069 33 F CA -0.769 57.231 58.000 -0.000 0.000 0.931 33 F CB 2.120 41.122 39.000 0.003 0.000 1.260 33 F HN 0.628 nan 8.300 nan 0.000 0.465 34 D N -1.344 119.171 120.400 0.191 0.000 2.339 34 D HA 0.093 4.732 4.640 -0.000 0.000 0.217 34 D C 0.154 176.503 176.300 0.082 0.000 1.050 34 D CA 0.326 54.385 54.000 0.099 0.000 0.856 34 D CB -0.245 40.593 40.800 0.063 0.000 0.922 34 D HN 0.508 nan 8.370 nan 0.000 0.518 35 T N -3.546 111.069 114.554 0.102 0.000 2.868 35 T HA 0.335 4.684 4.350 -0.000 0.000 0.306 35 T C 0.555 175.263 174.700 0.014 0.000 1.224 35 T CA -0.909 61.215 62.100 0.041 0.000 1.012 35 T CB 1.523 70.403 68.868 0.020 0.000 1.221 35 T HN -0.100 nan 8.240 nan 0.000 0.499 36 L N 1.038 122.249 121.223 -0.020 0.000 2.046 36 L HA 0.071 4.410 4.340 -0.000 0.000 0.208 36 L C 2.527 179.336 176.870 -0.102 0.000 1.077 36 L CA 2.333 57.139 54.840 -0.057 0.000 0.747 36 L CB -0.978 41.051 42.059 -0.050 0.000 0.896 36 L HN 0.971 nan 8.230 nan 0.000 0.432 37 E N -0.139 120.013 120.200 -0.080 0.000 2.130 37 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 37 E C 2.146 178.642 176.600 -0.172 0.000 0.998 37 E CA 1.588 57.930 56.400 -0.096 0.000 0.806 37 E CB -0.939 28.727 29.700 -0.056 0.000 0.738 37 E HN 0.525 nan 8.360 nan 0.000 0.459 38 G N -0.187 108.483 108.800 -0.217 0.000 2.462 38 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.220 38 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.220 38 G C 1.317 175.567 174.900 -1.082 0.000 1.121 38 G CA 0.819 45.622 45.100 -0.496 0.000 0.758 38 G HN 0.438 nan 8.290 nan 0.000 0.559 39 A N -0.182 122.185 122.820 -0.755 0.000 2.415 39 A HA 0.481 4.801 4.320 -0.000 0.000 0.248 39 A C 1.935 179.268 177.584 -0.418 0.000 1.299 39 A CA 0.497 52.116 52.037 -0.697 0.000 0.899 39 A CB -0.141 18.644 19.000 -0.358 0.000 0.997 39 A HN 0.228 nan 8.150 nan 0.000 0.506 40 R N 1.239 121.599 120.500 -0.234 0.000 2.096 40 R HA -0.181 4.159 4.340 -0.000 0.000 0.235 40 R C 1.960 178.223 176.300 -0.062 0.000 1.127 40 R CA 2.395 58.430 56.100 -0.108 0.000 0.968 40 R CB -0.675 29.594 30.300 -0.052 0.000 0.861 40 R HN 0.784 nan 8.270 nan 0.000 0.440 41 H N -1.817 117.185 119.070 -0.114 0.000 2.524 41 H HA 0.073 4.629 4.556 -0.000 0.000 0.282 41 H C -0.024 175.316 175.328 0.019 0.000 1.016 41 H CA 0.357 56.382 56.048 -0.038 0.000 1.270 41 H CB -1.178 28.572 29.762 -0.020 0.000 1.394 41 H HN 0.074 nan 8.280 nan 0.000 0.568 42 C N 2.978 122.006 119.300 -0.454 0.000 2.648 42 C HA 0.517 4.977 4.460 -0.000 0.000 0.415 42 C C 1.024 175.997 174.990 -0.030 0.000 1.366 42 C CA 0.349 59.225 59.018 -0.237 0.000 1.756 42 C CB -0.613 26.846 27.740 -0.467 0.000 2.549 42 C HN 0.807 nan 8.230 nan 0.000 0.597 43 Q N 2.080 121.972 119.800 0.154 0.000 2.312 43 Q HA 0.551 4.891 4.340 -0.000 0.000 0.263 43 Q C 1.122 177.232 176.000 0.184 0.000 0.995 43 Q CA 0.030 55.903 55.803 0.118 0.000 0.853 43 Q CB 1.130 29.923 28.738 0.093 0.000 1.300 43 Q HN 1.046 nan 8.270 nan 0.000 0.448 44 G N 0.969 109.830 108.800 0.101 0.000 2.507 44 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.221 44 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.221 44 G C 0.938 175.900 174.900 0.103 0.000 1.119 44 G CA 1.572 46.731 45.100 0.099 0.000 0.751 44 G HN 0.956 nan 8.290 nan 0.000 0.574 45 D N 0.149 120.590 120.400 0.068 0.000 2.347 45 D HA -0.021 4.618 4.640 -0.000 0.000 0.215 45 D C 1.773 178.071 176.300 -0.004 0.000 0.976 45 D CA 0.658 54.675 54.000 0.029 0.000 0.884 45 D CB -0.275 40.532 40.800 0.012 0.000 0.915 45 D HN 0.448 nan 8.370 nan 0.000 0.526 46 E N -1.161 119.029 120.200 -0.018 0.000 2.481 46 E HA 0.069 4.419 4.350 -0.000 0.000 0.198 46 E C -0.472 175.806 176.600 -0.538 0.000 1.027 46 E CA -0.050 56.197 56.400 -0.255 0.000 0.900 46 E CB 0.371 29.866 29.700 -0.342 0.000 0.993 46 E HN 0.376 nan 8.360 nan 0.000 0.482 47 Y N -0.738 119.571 120.300 0.015 0.000 2.442 47 Y HA 0.119 4.669 4.550 -0.000 0.000 0.344 47 Y C 1.165 177.077 175.900 0.019 0.000 0.976 47 Y CA -0.706 57.406 58.100 0.019 0.000 1.040 47 Y CB 1.693 40.159 38.460 0.010 0.000 1.228 47 Y HN -0.325 nan 8.280 nan 0.000 0.451 48 V N 1.960 121.979 119.914 0.175 0.000 2.295 48 V HA -0.109 4.011 4.120 -0.000 0.000 0.246 48 V C 0.333 176.488 176.094 0.102 0.000 1.049 48 V CA 1.493 63.865 62.300 0.120 0.000 1.024 48 V CB -0.181 31.725 31.823 0.139 0.000 0.648 48 V HN 0.568 nan 8.190 nan 0.000 0.447 49 V N -2.219 117.770 119.914 0.124 0.000 3.236 49 V HA 0.755 4.875 4.120 -0.000 0.000 0.287 49 V C -1.736 174.383 176.094 0.041 0.000 1.491 49 V CA -0.228 62.110 62.300 0.064 0.000 1.037 49 V CB 2.043 33.891 31.823 0.042 0.000 1.160 49 V HN 0.324 nan 8.190 nan 0.000 0.453 50 A N 4.860 127.671 122.820 -0.016 0.000 2.342 50 A HA 0.891 5.211 4.320 -0.000 0.000 0.323 50 A C -1.184 176.374 177.584 -0.043 0.000 1.125 50 A CA -0.624 51.376 52.037 -0.062 0.000 0.785 50 A CB 1.271 20.202 19.000 -0.116 0.000 1.221 50 A HN 0.899 nan 8.150 nan 0.000 0.463 51 L N 2.891 124.091 121.223 -0.039 0.000 2.257 51 L HA 0.492 4.832 4.340 -0.000 0.000 0.290 51 L C -0.902 175.939 176.870 -0.049 0.000 1.044 51 L CA -0.673 54.146 54.840 -0.034 0.000 0.810 51 L CB 1.303 43.352 42.059 -0.018 0.000 1.193 51 L HN 0.411 nan 8.230 nan 0.000 0.425 52 V N 1.849 121.722 119.914 -0.069 0.000 2.407 52 V HA 0.194 4.314 4.120 -0.000 0.000 0.291 52 V C -0.243 175.792 176.094 -0.097 0.000 1.018 52 V CA -0.729 61.521 62.300 -0.082 0.000 0.842 52 V CB 1.920 33.682 31.823 -0.101 0.000 0.996 52 V HN 0.632 nan 8.190 nan 0.000 0.426 53 D N 3.211 123.570 120.400 -0.068 0.000 2.382 53 D HA 0.214 4.854 4.640 -0.000 0.000 0.245 53 D C 0.932 177.186 176.300 -0.077 0.000 1.120 53 D CA 0.087 54.049 54.000 -0.064 0.000 0.890 53 D CB 1.331 42.112 40.800 -0.033 0.000 1.201 53 D HN 0.429 nan 8.370 nan 0.000 0.433 54 L N 1.882 123.056 121.223 -0.082 0.000 2.418 54 L HA 0.068 4.408 4.340 -0.000 0.000 0.218 54 L C 1.266 178.121 176.870 -0.024 0.000 1.125 54 L CA 0.572 55.373 54.840 -0.065 0.000 0.835 54 L CB -0.441 41.583 42.059 -0.059 0.000 0.953 54 L HN 0.493 nan 8.230 nan 0.000 0.454 55 T N -0.925 113.619 114.554 -0.017 0.000 3.400 55 T HA 0.527 4.877 4.350 -0.000 0.000 0.362 55 T C -0.267 174.430 174.700 -0.005 0.000 1.823 55 T CA -0.332 61.766 62.100 -0.004 0.000 1.374 55 T CB -0.248 68.622 68.868 0.003 0.000 1.130 55 T HN -0.037 nan 8.240 nan 0.000 0.744 56 L N 2.593 123.811 121.223 -0.008 0.000 2.344 56 L HA 0.429 4.769 4.340 -0.000 0.000 0.272 56 L C -1.400 175.469 176.870 -0.001 0.000 1.035 56 L CA -3.016 51.821 54.840 -0.005 0.000 0.807 56 L CB 2.095 44.149 42.059 -0.010 0.000 1.237 56 L HN 0.096 nan 8.230 nan 0.000 0.442 57 P HA -0.142 nan 4.420 nan 0.000 0.217 57 P C 0.209 177.508 177.300 -0.001 0.000 1.150 57 P CA 1.101 64.203 63.100 0.003 0.000 0.832 57 P CB 0.085 31.789 31.700 0.006 0.000 0.787 58 D N -1.790 118.608 120.400 -0.004 0.000 2.388 58 D HA 0.310 4.950 4.640 -0.000 0.000 0.221 58 D C 0.141 176.434 176.300 -0.012 0.000 1.133 58 D CA -0.520 53.474 54.000 -0.009 0.000 0.831 58 D CB -0.151 40.642 40.800 -0.012 0.000 0.962 58 D HN 0.011 nan 8.370 nan 0.000 0.502 59 A N 1.463 124.276 122.820 -0.011 0.000 3.200 59 A HA 0.359 4.679 4.320 -0.000 0.000 0.274 59 A C -2.421 175.158 177.584 -0.009 0.000 1.220 59 A CA -0.745 51.284 52.037 -0.013 0.000 0.904 59 A CB 1.000 19.987 19.000 -0.021 0.000 1.415 59 A HN -0.048 nan 8.150 nan 0.000 0.630 60 P HA 0.074 nan 4.420 nan 0.000 0.245 60 P C 0.488 177.791 177.300 0.006 0.000 1.206 60 P CA 0.713 63.814 63.100 0.001 0.000 0.781 60 P CB 0.498 32.200 31.700 0.003 0.000 0.994 61 S N -0.533 115.172 115.700 0.007 0.000 2.751 61 S HA 0.468 4.938 4.470 -0.000 0.000 0.247 61 S C 1.163 175.775 174.600 0.020 0.000 1.103 61 S CA 0.105 58.316 58.200 0.019 0.000 1.090 61 S CB 0.024 63.237 63.200 0.021 0.000 0.928 61 S HN 0.309 nan 8.310 nan 0.000 0.502 62 G N 1.697 110.497 108.800 0.000 0.000 2.176 62 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.253 62 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.253 62 G C 0.584 175.470 174.900 -0.025 0.000 0.979 62 G CA 0.463 45.551 45.100 -0.019 0.000 0.641 62 G HN 0.516 nan 8.290 nan 0.000 0.530 63 E N 0.528 120.719 120.200 -0.015 0.000 2.209 63 E HA 0.133 4.483 4.350 -0.000 0.000 0.196 63 E C 2.743 179.325 176.600 -0.031 0.000 0.993 63 E CA 1.652 58.042 56.400 -0.017 0.000 0.819 63 E CB -0.336 29.356 29.700 -0.012 0.000 0.745 63 E HN 0.914 nan 8.360 nan 0.000 0.477 64 A N 0.475 123.269 122.820 -0.042 0.000 2.070 64 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 64 A C 2.337 179.883 177.584 -0.063 0.000 1.159 64 A CA 0.960 52.965 52.037 -0.054 0.000 0.656 64 A CB -0.438 18.528 19.000 -0.056 0.000 0.800 64 A HN 0.155 nan 8.150 nan 0.000 0.453 65 V N 0.214 120.086 119.914 -0.070 0.000 2.261 65 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 65 V C 2.529 178.593 176.094 -0.050 0.000 1.047 65 V CA 2.394 64.647 62.300 -0.079 0.000 1.015 65 V CB -0.614 31.144 31.823 -0.108 0.000 0.642 65 V HN 0.705 nan 8.190 nan 0.000 0.446 66 K N -0.111 120.269 120.400 -0.033 0.000 2.057 66 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 66 K C 2.085 178.670 176.600 -0.025 0.000 1.049 66 K CA 1.488 57.764 56.287 -0.019 0.000 0.931 66 K CB -0.184 32.312 32.500 -0.007 0.000 0.714 66 K HN 0.294 nan 8.250 nan 0.000 0.440 67 V N 1.770 121.665 119.914 -0.032 0.000 2.287 67 V HA -0.278 3.841 4.120 -0.000 0.000 0.248 67 V C 2.298 178.365 176.094 -0.045 0.000 1.053 67 V CA 1.772 64.050 62.300 -0.037 0.000 1.027 67 V CB -0.344 31.453 31.823 -0.044 0.000 0.646 67 V HN 0.329 nan 8.190 nan 0.000 0.447 68 L N -1.167 120.022 121.223 -0.056 0.000 2.131 68 L HA -0.082 4.258 4.340 -0.000 0.000 0.206 68 L C 2.361 179.203 176.870 -0.046 0.000 1.087 68 L CA 1.029 55.829 54.840 -0.066 0.000 0.767 68 L CB -0.466 41.541 42.059 -0.087 0.000 0.917 68 L HN 0.270 nan 8.230 nan 0.000 0.441 69 L N -0.227 120.974 121.223 -0.037 0.000 2.042 69 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 69 L C 2.428 179.288 176.870 -0.016 0.000 1.076 69 L CA 1.464 56.291 54.840 -0.022 0.000 0.749 69 L CB -0.465 41.585 42.059 -0.015 0.000 0.893 69 L HN 0.316 nan 8.230 nan 0.000 0.432 70 E N -0.392 119.797 120.200 -0.018 0.000 2.347 70 E HA -0.137 4.213 4.350 -0.000 0.000 0.196 70 E C 1.954 178.546 176.600 -0.014 0.000 1.008 70 E CA 0.352 56.744 56.400 -0.013 0.000 0.852 70 E CB 0.090 29.782 29.700 -0.013 0.000 0.783 70 E HN 0.404 nan 8.360 nan 0.000 0.505 71 R N -0.378 120.110 120.500 -0.020 0.000 2.313 71 R HA 0.033 4.373 4.340 -0.000 0.000 0.199 71 R C 0.923 177.221 176.300 -0.003 0.000 0.958 71 R CA 0.513 56.603 56.100 -0.016 0.000 1.047 71 R CB 0.419 30.700 30.300 -0.031 0.000 0.955 71 R HN 0.205 nan 8.270 nan 0.000 0.481 72 G N 1.024 109.822 108.800 -0.003 0.000 2.136 72 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.242 72 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.242 72 G C -0.231 174.676 174.900 0.013 0.000 0.989 72 G CA -0.293 44.810 45.100 0.005 0.000 0.682 72 G HN 0.110 nan 8.290 nan 0.000 0.522 73 L N 1.427 122.652 121.223 0.002 0.000 2.275 73 L HA 0.531 4.871 4.340 -0.000 0.000 0.288 73 L C -1.771 175.097 176.870 -0.003 0.000 1.046 73 L CA -1.972 52.872 54.840 0.007 0.000 0.805 73 L CB 1.349 43.387 42.059 -0.035 0.000 1.193 73 L HN -0.129 nan 8.230 nan 0.000 0.426 74 P HA 0.183 nan 4.420 nan 0.000 0.271 74 P C -1.082 176.214 177.300 -0.008 0.000 1.218 74 P CA -0.247 62.855 63.100 0.003 0.000 0.780 74 P CB 0.936 32.643 31.700 0.011 0.000 0.901 75 V N 3.470 123.376 119.914 -0.013 0.000 2.588 75 V HA 0.296 4.416 4.120 -0.000 0.000 0.304 75 V C -0.141 175.939 176.094 -0.023 0.000 1.042 75 V CA -0.660 61.620 62.300 -0.032 0.000 0.877 75 V CB 2.314 34.104 31.823 -0.055 0.000 0.996 75 V HN 0.195 nan 8.190 nan 0.000 0.425 76 V N 6.118 126.017 119.914 -0.025 0.000 2.398 76 V HA 0.475 4.595 4.120 -0.000 0.000 0.286 76 V C 0.079 176.138 176.094 -0.058 0.000 1.026 76 V CA -0.459 61.836 62.300 -0.009 0.000 0.868 76 V CB 1.773 33.608 31.823 0.021 0.000 0.982 76 V HN 0.670 nan 8.190 nan 0.000 0.443 77 I N 5.457 125.961 120.570 -0.109 0.000 2.474 77 I HA 0.256 4.426 4.170 -0.000 0.000 0.287 77 I C -0.276 175.769 176.117 -0.120 0.000 1.048 77 I CA -0.128 61.027 61.300 -0.243 0.000 1.383 77 I CB 1.004 38.607 38.000 -0.662 0.000 1.412 77 I HN 0.375 nan 8.210 nan 0.000 0.531 78 L N 5.812 126.966 121.223 -0.115 0.000 2.272 78 L HA 0.447 4.787 4.340 -0.000 0.000 0.289 78 L C 0.022 176.859 176.870 -0.054 0.000 1.032 78 L CA -0.115 54.700 54.840 -0.042 0.000 0.810 78 L CB 1.391 43.432 42.059 -0.029 0.000 1.205 78 L HN 0.533 nan 8.230 nan 0.000 0.422 79 T N 1.302 115.868 114.554 0.019 0.000 2.916 79 T HA 0.536 4.886 4.350 -0.000 0.000 0.298 79 T C 0.553 175.302 174.700 0.083 0.000 1.031 79 T CA 0.002 62.136 62.100 0.056 0.000 0.993 79 T CB 1.810 70.758 68.868 0.132 0.000 1.045 79 T HN 0.621 nan 8.240 nan 0.000 0.454 80 A N 3.453 126.312 122.820 0.065 0.000 2.123 80 A HA 0.351 4.671 4.320 -0.000 0.000 0.214 80 A C 0.412 178.031 177.584 0.058 0.000 1.152 80 A CA 1.069 53.135 52.037 0.049 0.000 0.728 80 A CB -0.422 18.597 19.000 0.032 0.000 0.814 80 A HN 0.917 nan 8.150 nan 0.000 0.464 81 D N -3.205 117.243 120.400 0.081 0.000 2.596 81 D HA 0.600 5.240 4.640 -0.000 0.000 0.262 81 D C -1.012 175.329 176.300 0.068 0.000 1.210 81 D CA -0.529 53.509 54.000 0.063 0.000 0.873 81 D CB 0.844 41.665 40.800 0.036 0.000 1.408 81 D HN -0.018 nan 8.370 nan 0.000 0.441 82 I N -0.037 120.532 120.570 -0.001 0.000 2.894 82 I HA 0.725 4.895 4.170 -0.000 0.000 0.302 82 I C -1.417 174.614 176.117 -0.145 0.000 1.188 82 I CA -0.190 61.042 61.300 -0.113 0.000 1.014 82 I CB 2.072 40.018 38.000 -0.091 0.000 1.242 82 I HN 0.814 nan 8.210 nan 0.000 0.430 83 S N 3.135 118.681 115.700 -0.256 0.000 2.651 83 S HA 0.746 5.216 4.470 -0.000 0.000 0.279 83 S C 0.514 174.958 174.600 -0.261 0.000 1.148 83 S CA 0.061 58.137 58.200 -0.206 0.000 0.837 83 S CB 1.305 64.391 63.200 -0.189 0.000 1.138 83 S HN 0.773 nan 8.310 nan 0.000 0.478 84 E N 0.754 120.846 120.200 -0.180 0.000 2.106 84 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 84 E C 1.271 177.739 176.600 -0.219 0.000 0.984 84 E CA 1.832 58.132 56.400 -0.166 0.000 0.806 84 E CB -1.188 28.452 29.700 -0.099 0.000 0.750 84 E HN 0.748 nan 8.360 nan 0.000 0.458 85 D N 0.149 120.416 120.400 -0.223 0.000 2.117 85 D HA -0.098 4.542 4.640 -0.000 0.000 0.198 85 D C 1.962 178.029 176.300 -0.388 0.000 0.982 85 D CA 1.362 55.220 54.000 -0.236 0.000 0.828 85 D CB -0.135 40.557 40.800 -0.179 0.000 0.967 85 D HN 0.425 nan 8.370 nan 0.000 0.464 86 K N 0.538 120.594 120.400 -0.573 0.000 2.002 86 K HA -0.083 4.237 4.320 -0.000 0.000 0.209 86 K C 2.247 177.973 176.600 -1.456 0.000 1.048 86 K CA 0.612 56.228 56.287 -1.119 0.000 0.930 86 K CB -0.001 31.730 32.500 -1.283 0.000 0.714 86 K HN -0.039 nan 8.250 nan 0.000 0.438 87 R N 1.482 121.396 120.500 -0.976 0.000 2.083 87 R HA -0.233 4.107 4.340 -0.000 0.000 0.237 87 R C 2.234 178.394 176.300 -0.234 0.000 1.137 87 R CA 2.107 57.887 56.100 -0.533 0.000 0.951 87 R CB -0.111 30.023 30.300 -0.277 0.000 0.851 87 R HN 0.288 nan 8.270 nan 0.000 0.434 88 E N -0.187 119.876 120.200 -0.229 0.000 2.051 88 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 88 E C 1.816 178.363 176.600 -0.089 0.000 0.991 88 E CA 1.388 57.719 56.400 -0.114 0.000 0.799 88 E CB -0.206 29.429 29.700 -0.108 0.000 0.748 88 E HN 0.433 nan 8.360 nan 0.000 0.449 89 A N 0.822 123.535 122.820 -0.178 0.000 1.883 89 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 89 A C 1.922 179.565 177.584 0.097 0.000 1.186 89 A CA 1.553 53.541 52.037 -0.082 0.000 0.624 89 A CB -1.127 17.785 19.000 -0.147 0.000 0.822 89 A HN 0.563 nan 8.150 nan 0.000 0.444 90 W N -0.141 121.144 121.300 -0.025 0.000 2.381 90 W HA -0.002 4.658 4.660 0.000 0.000 0.301 90 W C 2.070 178.599 176.519 0.016 0.000 1.205 90 W CA 0.639 57.979 57.345 -0.008 0.000 1.285 90 W CB -1.354 28.095 29.460 -0.017 0.000 1.133 90 W HN 0.270 nan 8.180 nan 0.000 0.521 91 L N -0.177 121.195 121.223 0.248 0.000 2.093 91 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 91 L C 2.313 179.247 176.870 0.108 0.000 1.085 91 L CA 1.254 56.192 54.840 0.164 0.000 0.755 91 L CB -0.801 41.339 42.059 0.136 0.000 0.904 91 L HN -0.138 nan 8.230 nan 0.000 0.435 92 E N 0.438 120.688 120.200 0.084 0.000 2.110 92 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 92 E C 2.157 178.796 176.600 0.065 0.000 0.988 92 E CA 1.343 57.778 56.400 0.058 0.000 0.804 92 E CB -0.170 29.552 29.700 0.037 0.000 0.745 92 E HN 0.422 nan 8.360 nan 0.000 0.458 93 A N -0.937 121.938 122.820 0.092 0.000 2.209 93 A HA 0.249 4.569 4.320 -0.000 0.000 0.212 93 A C 1.687 179.310 177.584 0.065 0.000 1.158 93 A CA 1.109 53.194 52.037 0.081 0.000 0.742 93 A CB -0.370 18.695 19.000 0.109 0.000 0.790 93 A HN 0.351 nan 8.150 nan 0.000 0.472 94 G N -1.854 106.991 108.800 0.074 0.000 2.144 94 G HA2 -0.157 3.802 3.960 -0.000 0.000 0.218 94 G HA3 -0.157 3.802 3.960 -0.000 0.000 0.218 94 G C 0.125 175.057 174.900 0.055 0.000 0.988 94 G CA -0.046 45.087 45.100 0.055 0.000 0.659 94 G HN 0.695 nan 8.290 nan 0.000 0.522 95 V N 1.210 121.172 119.914 0.079 0.000 2.740 95 V HA 0.251 4.370 4.120 -0.000 0.000 0.303 95 V C 1.969 178.117 176.094 0.090 0.000 1.054 95 V CA 0.618 62.958 62.300 0.068 0.000 1.106 95 V CB 1.529 33.402 31.823 0.083 0.000 0.957 95 V HN 0.374 nan 8.190 nan 0.000 0.486 96 L N 2.052 123.315 121.223 0.066 0.000 2.044 96 L HA 0.077 4.417 4.340 -0.000 0.000 0.205 96 L C 0.804 177.738 176.870 0.106 0.000 1.075 96 L CA 1.801 56.683 54.840 0.069 0.000 0.747 96 L CB 0.312 42.396 42.059 0.042 0.000 0.903 96 L HN 0.893 nan 8.230 nan 0.000 0.435 97 D N -3.540 116.937 120.400 0.128 0.000 2.738 97 D HA 0.216 4.856 4.640 -0.000 0.000 0.308 97 D C -1.683 174.747 176.300 0.218 0.000 1.311 97 D CA -0.295 53.802 54.000 0.161 0.000 0.799 97 D CB 0.942 41.807 40.800 0.109 0.000 1.332 97 D HN 0.014 nan 8.370 nan 0.000 0.441 98 Y N -1.377 118.993 120.300 0.116 0.000 2.576 98 Y HA 0.820 5.370 4.550 0.000 0.000 0.346 98 Y C -1.133 174.808 175.900 0.068 0.000 1.018 98 Y CA -0.879 57.255 58.100 0.058 0.000 1.050 98 Y CB 0.986 39.513 38.460 0.112 0.000 1.280 98 Y HN 0.151 nan 8.280 nan 0.000 0.474 102 D N 0.955 121.335 120.400 -0.033 0.000 2.355 102 D HA -0.035 4.604 4.640 -0.000 0.000 0.218 102 D C 0.402 176.658 176.300 -0.072 0.000 1.004 102 D CA 0.606 54.585 54.000 -0.035 0.000 0.880 102 D CB 0.327 41.117 40.800 -0.015 0.000 0.911 102 D HN 0.326 nan 8.370 nan 0.000 0.528 103 S N -1.558 114.057 115.700 -0.141 0.000 2.625 103 S HA 0.482 4.952 4.470 -0.000 0.000 0.271 103 S C 0.396 174.892 174.600 -0.173 0.000 1.161 103 S CA -0.910 57.180 58.200 -0.184 0.000 0.820 103 S CB 2.782 65.753 63.200 -0.380 0.000 1.137 103 S HN -0.059 nan 8.310 nan 0.000 0.470 104 R N 1.247 121.694 120.500 -0.090 0.000 2.081 104 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 104 R C 2.235 178.525 176.300 -0.018 0.000 1.131 104 R CA 2.617 58.700 56.100 -0.028 0.000 0.960 104 R CB -1.310 29.005 30.300 0.024 0.000 0.856 104 R HN 0.929 nan 8.270 nan 0.000 0.436 105 H N -0.912 118.175 119.070 0.028 0.000 2.457 105 H HA 0.021 4.577 4.556 -0.000 0.000 0.294 105 H C 1.523 176.880 175.328 0.049 0.000 1.064 105 H CA 1.434 57.503 56.048 0.035 0.000 1.330 105 H CB -0.248 29.533 29.762 0.031 0.000 1.395 105 H HN 0.362 nan 8.280 nan 0.000 0.541 106 S N 1.286 116.768 115.700 -0.363 0.000 2.387 106 S HA -0.044 4.426 4.470 -0.000 0.000 0.226 106 S C 2.294 176.896 174.600 0.004 0.000 1.026 106 S CA 0.439 58.562 58.200 -0.129 0.000 0.972 106 S CB -0.768 62.316 63.200 -0.194 0.000 0.814 106 S HN 0.360 nan 8.310 nan 0.000 0.477 107 L N 0.908 122.119 121.223 -0.019 0.000 2.127 107 L HA -0.129 4.211 4.340 -0.000 0.000 0.211 107 L C 3.057 179.963 176.870 0.061 0.000 1.089 107 L CA 1.516 56.373 54.840 0.028 0.000 0.757 107 L CB -0.585 41.476 42.059 0.003 0.000 0.899 107 L HN 0.392 nan 8.230 nan 0.000 0.434 108 Q N -0.417 119.423 119.800 0.067 0.000 2.181 108 Q HA -0.285 4.055 4.340 -0.000 0.000 0.205 108 Q C 1.941 177.988 176.000 0.078 0.000 0.980 108 Q CA 1.730 57.572 55.803 0.065 0.000 0.862 108 Q CB -0.540 28.246 28.738 0.080 0.000 0.905 108 Q HN 0.538 nan 8.270 nan 0.000 0.429 109 Y N -0.217 120.082 120.300 -0.002 0.000 2.151 109 Y HA -0.292 4.258 4.550 0.000 0.000 0.284 109 Y C 1.975 177.862 175.900 -0.022 0.000 1.166 109 Y CA 1.987 60.078 58.100 -0.015 0.000 1.163 109 Y CB -0.576 37.867 38.460 -0.029 0.000 0.974 109 Y HN 0.204 nan 8.280 nan 0.000 0.511 110 A N -0.891 121.973 122.820 0.072 0.000 1.972 110 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 110 A C 2.288 179.830 177.584 -0.069 0.000 1.169 110 A CA 1.877 53.913 52.037 -0.001 0.000 0.635 110 A CB -1.208 17.821 19.000 0.049 0.000 0.810 110 A HN 0.354 nan 8.150 nan 0.000 0.446 111 V N -0.234 119.646 119.914 -0.057 0.000 2.270 111 V HA -0.141 3.979 4.120 -0.000 0.000 0.245 111 V C 2.845 178.896 176.094 -0.071 0.000 1.043 111 V CA 1.923 64.191 62.300 -0.054 0.000 1.014 111 V CB -1.525 30.270 31.823 -0.047 0.000 0.645 111 V HN 0.572 nan 8.190 nan 0.000 0.447 112 G N -0.093 108.633 108.800 -0.123 0.000 2.422 112 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 112 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 112 G C 1.583 176.392 174.900 -0.151 0.000 1.146 112 G CA 1.164 46.188 45.100 -0.127 0.000 0.769 112 G HN 0.412 nan 8.290 nan 0.000 0.547 113 L N 1.502 122.555 121.223 -0.283 0.000 1.994 113 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 113 L C 3.031 179.843 176.870 -0.097 0.000 1.071 113 L CA 2.316 56.997 54.840 -0.265 0.000 0.745 113 L CB -0.682 41.173 42.059 -0.340 0.000 0.892 113 L HN 0.211 nan 8.230 nan 0.000 0.431 114 V N -2.905 116.983 119.914 -0.044 0.000 2.515 114 V HA -0.236 3.884 4.120 -0.000 0.000 0.250 114 V C 2.526 178.668 176.094 0.080 0.000 1.058 114 V CA 1.843 64.155 62.300 0.020 0.000 1.064 114 V CB -1.468 30.371 31.823 0.027 0.000 0.675 114 V HN 0.682 nan 8.190 nan 0.000 0.461 115 H N 1.195 120.250 119.070 -0.025 0.000 2.321 115 H HA -0.103 4.453 4.556 -0.000 0.000 0.300 115 H C 2.349 177.696 175.328 0.033 0.000 1.087 115 H CA 2.445 58.497 56.048 0.006 0.000 1.319 115 H CB -0.116 29.625 29.762 -0.034 0.000 1.379 115 H HN 0.356 nan 8.280 nan 0.000 0.501 116 R N 0.344 120.816 120.500 -0.047 0.000 2.073 116 R HA -0.042 4.298 4.340 -0.000 0.000 0.234 116 R C 2.453 178.691 176.300 -0.103 0.000 1.134 116 R CA 1.600 57.628 56.100 -0.121 0.000 0.952 116 R CB -0.737 29.499 30.300 -0.107 0.000 0.850 116 R HN 0.454 nan 8.270 nan 0.000 0.433 117 L N -0.701 120.489 121.223 -0.055 0.000 2.083 117 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 117 L C 2.182 179.020 176.870 -0.055 0.000 1.083 117 L CA 1.534 56.345 54.840 -0.048 0.000 0.752 117 L CB -0.642 41.410 42.059 -0.013 0.000 0.899 117 L HN 0.266 nan 8.230 nan 0.000 0.433 118 Y N 0.805 121.047 120.300 -0.098 0.000 2.114 118 Y HA -0.260 4.290 4.550 -0.000 0.000 0.284 118 Y C 2.346 178.171 175.900 -0.126 0.000 1.143 118 Y CA 1.619 59.661 58.100 -0.097 0.000 1.135 118 Y CB -0.272 38.135 38.460 -0.088 0.000 0.980 118 Y HN -0.030 nan 8.280 nan 0.000 0.499 119 L N 0.328 121.412 121.223 -0.231 0.000 2.083 119 L HA -0.265 4.075 4.340 -0.000 0.000 0.209 119 L C 2.032 178.732 176.870 -0.283 0.000 1.083 119 L CA 1.411 56.081 54.840 -0.283 0.000 0.752 119 L CB -0.709 41.228 42.059 -0.203 0.000 0.899 119 L HN 0.276 nan 8.230 nan 0.000 0.433 120 N N 0.039 118.606 118.700 -0.222 0.000 2.289 120 N HA -0.192 4.548 4.740 -0.000 0.000 0.184 120 N C 1.793 177.192 175.510 -0.185 0.000 1.016 120 N CA 0.919 53.865 53.050 -0.173 0.000 0.872 120 N CB -0.219 38.189 38.487 -0.132 0.000 0.973 120 N HN 0.452 nan 8.380 nan 0.000 0.433 121 Q N 0.099 119.751 119.800 -0.248 0.000 2.197 121 Q HA -0.205 4.135 4.340 -0.000 0.000 0.207 121 Q C 1.317 177.201 176.000 -0.192 0.000 0.984 121 Q CA 1.377 57.046 55.803 -0.223 0.000 0.869 121 Q CB -0.162 28.404 28.738 -0.287 0.000 0.906 121 Q HN 0.674 nan 8.270 nan 0.000 0.426 122 Q N -0.226 119.446 119.800 -0.213 0.000 2.188 122 Q HA 0.256 4.596 4.340 -0.000 0.000 0.212 122 Q C -0.213 175.722 176.000 -0.108 0.000 0.846 122 Q CA -0.120 55.593 55.803 -0.149 0.000 0.989 122 Q CB 0.441 29.089 28.738 -0.151 0.000 1.114 122 Q HN 0.197 nan 8.270 nan 0.000 0.488 123 I N 1.755 122.259 120.570 -0.110 0.000 2.377 123 I HA 0.303 4.473 4.170 -0.000 0.000 0.293 123 I C -0.320 175.763 176.117 -0.056 0.000 0.987 123 I CA -0.843 60.407 61.300 -0.082 0.000 1.185 123 I CB 1.828 39.772 38.000 -0.094 0.000 1.341 123 I HN 0.180 nan 8.210 nan 0.000 0.455 124 E N 5.808 125.994 120.200 -0.023 0.000 2.175 124 E HA 0.521 4.870 4.350 -0.000 0.000 0.278 124 E C -0.919 175.698 176.600 0.029 0.000 0.969 124 E CA -0.632 55.791 56.400 0.038 0.000 0.796 124 E CB 2.551 32.321 29.700 0.117 0.000 1.104 124 E HN 0.438 nan 8.360 nan 0.000 0.395 125 V N 0.624 120.574 119.914 0.061 0.000 3.074 125 V HA 0.699 4.819 4.120 -0.000 0.000 0.314 125 V C -1.299 174.838 176.094 0.071 0.000 1.117 125 V CA -1.093 61.222 62.300 0.025 0.000 1.014 125 V CB 1.870 33.685 31.823 -0.014 0.000 1.057 125 V HN 0.487 nan 8.190 nan 0.000 0.438 126 L N 2.809 124.046 121.223 0.023 0.000 2.381 126 L HA 0.818 5.158 4.340 -0.000 0.000 0.274 126 L C -0.834 176.050 176.870 0.024 0.000 0.988 126 L CA -0.334 54.527 54.840 0.035 0.000 0.824 126 L CB 1.944 43.998 42.059 -0.009 0.000 1.263 126 L HN 0.670 nan 8.230 nan 0.000 0.410 127 V N 5.704 125.641 119.914 0.039 0.000 2.370 127 V HA 0.544 4.664 4.120 -0.000 0.000 0.283 127 V C -0.433 175.687 176.094 0.044 0.000 1.023 127 V CA -0.625 61.700 62.300 0.041 0.000 0.857 127 V CB 1.642 33.498 31.823 0.055 0.000 0.985 127 V HN 0.531 nan 8.190 nan 0.000 0.443 128 V N 4.186 124.127 119.914 0.046 0.000 2.378 128 V HA 0.658 4.778 4.120 -0.000 0.000 0.288 128 V C -0.674 175.456 176.094 0.061 0.000 1.016 128 V CA -0.280 62.047 62.300 0.045 0.000 0.840 128 V CB 1.542 33.396 31.823 0.052 0.000 0.994 128 V HN 0.948 nan 8.190 nan 0.000 0.431 129 D N 3.028 123.455 120.400 0.045 0.000 2.795 129 D HA 0.135 4.775 4.640 -0.000 0.000 0.206 129 D C 0.098 176.409 176.300 0.018 0.000 1.278 129 D CA -0.323 53.708 54.000 0.052 0.000 0.839 129 D CB 2.288 43.130 40.800 0.069 0.000 1.700 129 D HN 0.610 nan 8.370 nan 0.000 0.549 130 D N 1.026 121.433 120.400 0.010 0.000 2.355 130 D HA -0.043 4.597 4.640 -0.000 0.000 0.218 130 D C 0.366 176.651 176.300 -0.025 0.000 1.004 130 D CA -0.031 53.962 54.000 -0.012 0.000 0.880 130 D CB 0.266 41.047 40.800 -0.032 0.000 0.911 130 D HN 0.095 nan 8.370 nan 0.000 0.528 131 S N 0.463 116.152 115.700 -0.017 0.000 2.422 131 S HA 0.204 4.674 4.470 -0.000 0.000 0.298 131 S C 1.012 175.569 174.600 -0.072 0.000 1.118 131 S CA -0.785 57.395 58.200 -0.034 0.000 1.083 131 S CB 1.535 64.731 63.200 -0.008 0.000 0.971 131 S HN 0.093 nan 8.310 nan 0.000 0.478 132 R N 3.145 123.563 120.500 -0.137 0.000 2.117 132 R HA -0.115 4.225 4.340 -0.000 0.000 0.243 132 R C 1.544 177.662 176.300 -0.303 0.000 1.143 132 R CA 2.356 58.268 56.100 -0.312 0.000 0.968 132 R CB -0.815 29.272 30.300 -0.355 0.000 0.863 132 R HN 0.750 nan 8.270 nan 0.000 0.444 133 T N 0.090 114.556 114.554 -0.145 0.000 2.643 133 T HA -0.155 4.195 4.350 -0.000 0.000 0.264 133 T C 1.894 176.585 174.700 -0.016 0.000 1.045 133 T CA 1.985 64.045 62.100 -0.067 0.000 1.155 133 T CB -0.286 68.559 68.868 -0.038 0.000 0.863 133 T HN 0.512 nan 8.240 nan 0.000 0.420 134 S N 1.615 117.310 115.700 -0.008 0.000 2.387 134 S HA -0.061 4.409 4.470 -0.000 0.000 0.226 134 S C 2.053 176.690 174.600 0.062 0.000 1.026 134 S CA 0.831 59.043 58.200 0.020 0.000 0.972 134 S CB -0.399 62.816 63.200 0.024 0.000 0.814 134 S HN 0.419 nan 8.310 nan 0.000 0.477 135 R N 0.941 121.471 120.500 0.049 0.000 2.083 135 R HA -0.141 4.199 4.340 -0.000 0.000 0.237 135 R C 2.311 178.727 176.300 0.193 0.000 1.137 135 R CA 1.933 58.092 56.100 0.099 0.000 0.951 135 R CB -0.544 29.795 30.300 0.065 0.000 0.851 135 R HN 0.671 nan 8.270 nan 0.000 0.434 136 H N -1.125 117.954 119.070 0.016 0.000 2.423 136 H HA -0.085 4.470 4.556 -0.000 0.000 0.297 136 H C 2.292 177.630 175.328 0.017 0.000 1.075 136 H CA 1.016 57.070 56.048 0.011 0.000 1.342 136 H CB 0.102 29.866 29.762 0.004 0.000 1.395 136 H HN 0.224 nan 8.280 nan 0.000 0.530 137 R N 1.146 121.731 120.500 0.143 0.000 2.075 137 R HA -0.064 4.276 4.340 -0.000 0.000 0.232 137 R C 0.684 177.041 176.300 0.095 0.000 1.126 137 R CA 1.111 57.262 56.100 0.086 0.000 0.963 137 R CB -0.039 30.287 30.300 0.042 0.000 0.858 137 R HN 0.080 nan 8.270 nan 0.000 0.435 141 Q N 0.449 120.277 119.800 0.048 0.000 2.050 141 Q HA -0.021 4.319 4.340 -0.000 0.000 0.202 141 Q C 1.818 177.839 176.000 0.036 0.000 0.980 141 Q CA 1.871 57.710 55.803 0.060 0.000 0.840 141 Q CB -0.246 28.555 28.738 0.105 0.000 0.898 141 Q HN 0.742 nan 8.270 nan 0.000 0.424 142 L N -0.011 121.226 121.223 0.024 0.000 2.141 142 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 142 L C 2.341 179.197 176.870 -0.023 0.000 1.094 142 L CA 0.954 55.791 54.840 -0.004 0.000 0.763 142 L CB -0.296 41.757 42.059 -0.010 0.000 0.908 142 L HN 0.130 nan 8.230 nan 0.000 0.437 143 R N 0.216 120.701 120.500 -0.025 0.000 2.148 143 R HA -0.091 4.249 4.340 -0.000 0.000 0.227 143 R C 1.893 178.177 176.300 -0.027 0.000 1.103 143 R CA 0.773 56.849 56.100 -0.040 0.000 0.983 143 R CB -0.081 30.189 30.300 -0.050 0.000 0.874 143 R HN 0.316 nan 8.270 nan 0.000 0.451 144 K N 0.536 120.930 120.400 -0.009 0.000 2.525 144 K HA -0.059 4.261 4.320 -0.000 0.000 0.192 144 K C 1.091 177.690 176.600 -0.002 0.000 1.029 144 K CA 0.605 56.894 56.287 0.003 0.000 1.029 144 K CB 0.324 32.839 32.500 0.025 0.000 0.814 144 K HN 0.297 nan 8.250 nan 0.000 0.503 145 Q N 0.325 120.115 119.800 -0.016 0.000 2.280 145 Q HA 0.187 4.527 4.340 -0.000 0.000 0.201 145 Q C 0.126 176.096 176.000 -0.050 0.000 0.890 145 Q CA -0.061 55.723 55.803 -0.031 0.000 0.947 145 Q CB 0.219 28.935 28.738 -0.036 0.000 1.081 145 Q HN 0.210 nan 8.270 nan 0.000 0.502 146 L N -0.223 120.971 121.223 -0.049 0.000 4.429 146 L HA -0.265 4.074 4.340 -0.000 0.000 0.422 146 L C -0.271 176.547 176.870 -0.086 0.000 1.149 146 L CA 0.149 54.950 54.840 -0.066 0.000 0.972 146 L CB -1.878 40.139 42.059 -0.069 0.000 2.059 146 L HN 0.300 nan 8.230 nan 0.000 0.870 147 L N 0.227 121.402 121.223 -0.080 0.000 2.453 147 L HA 0.191 4.530 4.340 -0.000 0.000 0.261 147 L C 1.060 177.872 176.870 -0.097 0.000 1.179 147 L CA 0.118 54.906 54.840 -0.087 0.000 0.813 147 L CB 0.442 42.458 42.059 -0.072 0.000 1.110 147 L HN 0.103 nan 8.230 nan 0.000 0.466 148 Q N 1.614 121.352 119.800 -0.105 0.000 2.337 148 Q HA 0.314 4.654 4.340 -0.000 0.000 0.255 148 Q C -1.172 174.734 176.000 -0.157 0.000 0.997 148 Q CA -0.365 55.351 55.803 -0.146 0.000 0.925 148 Q CB 1.440 30.097 28.738 -0.135 0.000 1.212 148 Q HN 0.327 nan 8.270 nan 0.000 0.436 149 V N 4.092 123.883 119.914 -0.204 0.000 2.357 149 V HA 0.256 4.376 4.120 -0.000 0.000 0.284 149 V C -0.083 175.866 176.094 -0.242 0.000 1.018 149 V CA -0.802 61.411 62.300 -0.145 0.000 0.841 149 V CB 0.921 32.691 31.823 -0.089 0.000 0.991 149 V HN 0.740 nan 8.190 nan 0.000 0.437 150 H N 3.705 122.711 119.070 -0.106 0.000 2.483 150 H HA 0.582 5.138 4.556 -0.000 0.000 0.338 150 H C -0.296 174.995 175.328 -0.061 0.000 1.152 150 H CA -0.534 55.447 56.048 -0.112 0.000 1.264 150 H CB 2.419 32.095 29.762 -0.143 0.000 1.510 150 H HN 0.836 nan 8.280 nan 0.000 0.530 151 E N 0.494 120.739 120.200 0.074 0.000 2.312 151 E HA 0.746 5.096 4.350 -0.000 0.000 0.267 151 E C -1.655 174.963 176.600 0.030 0.000 0.894 151 E CA -1.438 54.992 56.400 0.051 0.000 0.773 151 E CB 2.456 32.188 29.700 0.052 0.000 1.241 151 E HN 0.584 nan 8.360 nan 0.000 0.432 152 A N 1.159 123.982 122.820 0.004 0.000 2.459 152 A HA 0.438 4.758 4.320 -0.000 0.000 0.296 152 A C -0.022 177.503 177.584 -0.098 0.000 1.039 152 A CA -0.519 51.482 52.037 -0.060 0.000 0.698 152 A CB 1.700 20.678 19.000 -0.036 0.000 1.261 152 A HN 0.709 nan 8.150 nan 0.000 0.405 153 S N 0.639 116.199 115.700 -0.233 0.000 2.575 153 S HA 0.364 4.834 4.470 -0.000 0.000 0.215 153 S C 0.373 174.873 174.600 -0.167 0.000 0.966 153 S CA 0.865 58.943 58.200 -0.202 0.000 0.911 153 S CB -0.616 62.471 63.200 -0.188 0.000 0.780 153 S HN 1.319 nan 8.310 nan 0.000 0.514 154 H N -3.472 115.601 119.070 0.005 0.000 2.917 154 H HA 0.751 5.307 4.556 -0.000 0.000 0.299 154 H C 0.670 176.002 175.328 0.006 0.000 1.418 154 H CA -0.682 55.361 56.048 -0.008 0.000 1.138 154 H CB 0.527 30.275 29.762 -0.023 0.000 1.830 154 H HN -0.071 nan 8.280 nan 0.000 0.514 155 A N 0.506 123.453 122.820 0.213 0.000 1.902 155 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 155 A C 2.286 179.973 177.584 0.170 0.000 1.181 155 A CA 1.966 54.086 52.037 0.139 0.000 0.623 155 A CB -0.832 18.216 19.000 0.079 0.000 0.818 155 A HN 0.742 nan 8.150 nan 0.000 0.443 156 R N -0.182 120.456 120.500 0.231 0.000 2.096 156 R HA -0.232 4.107 4.340 -0.000 0.000 0.240 156 R C 2.216 178.651 176.300 0.226 0.000 1.139 156 R CA 2.090 58.302 56.100 0.187 0.000 0.952 156 R CB -0.351 29.981 30.300 0.053 0.000 0.854 156 R HN 0.717 nan 8.270 nan 0.000 0.436 157 E N -0.377 120.013 120.200 0.316 0.000 2.110 157 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 157 E C 1.805 178.430 176.600 0.041 0.000 0.988 157 E CA 1.114 57.554 56.400 0.067 0.000 0.804 157 E CB -0.125 29.434 29.700 -0.234 0.000 0.745 157 E HN 0.495 nan 8.360 nan 0.000 0.458 158 A N 1.041 123.890 122.820 0.048 0.000 1.883 158 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 158 A C 2.190 179.804 177.584 0.050 0.000 1.186 158 A CA 1.495 53.557 52.037 0.041 0.000 0.624 158 A CB -0.785 18.246 19.000 0.052 0.000 0.822 158 A HN 0.322 nan 8.150 nan 0.000 0.444 159 L N -0.805 120.460 121.223 0.069 0.000 2.046 159 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 159 L C 3.103 180.007 176.870 0.056 0.000 1.077 159 L CA 1.154 56.035 54.840 0.069 0.000 0.747 159 L CB -0.580 41.522 42.059 0.071 0.000 0.896 159 L HN 0.429 nan 8.230 nan 0.000 0.432 160 A N -0.507 122.345 122.820 0.055 0.000 1.902 160 A HA -0.214 4.105 4.320 -0.000 0.000 0.217 160 A C 2.389 179.992 177.584 0.032 0.000 1.181 160 A CA 2.415 54.477 52.037 0.042 0.000 0.623 160 A CB -0.983 18.048 19.000 0.051 0.000 0.818 160 A HN 0.396 nan 8.150 nan 0.000 0.443 161 T N 0.476 115.058 114.554 0.046 0.000 2.708 161 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 161 T C 1.808 176.525 174.700 0.028 0.000 1.037 161 T CA 1.519 63.662 62.100 0.072 0.000 1.146 161 T CB -0.404 68.498 68.868 0.057 0.000 0.865 161 T HN 0.369 nan 8.240 nan 0.000 0.435 162 L N 0.761 121.982 121.223 -0.004 0.000 2.083 162 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 162 L C 2.907 179.762 176.870 -0.025 0.000 1.083 162 L CA 1.092 55.912 54.840 -0.033 0.000 0.752 162 L CB -0.482 41.572 42.059 -0.009 0.000 0.899 162 L HN 0.156 nan 8.230 nan 0.000 0.433 163 E N -0.093 120.107 120.200 -0.000 0.000 2.077 163 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 163 E C 2.242 178.798 176.600 -0.075 0.000 0.989 163 E CA 1.069 57.465 56.400 -0.008 0.000 0.800 163 E CB -0.156 29.546 29.700 0.003 0.000 0.746 163 E HN 0.475 nan 8.360 nan 0.000 0.452 164 Q N -0.162 119.558 119.800 -0.134 0.000 2.311 164 Q HA -0.040 4.300 4.340 -0.000 0.000 0.203 164 Q C 0.279 175.915 176.000 -0.606 0.000 0.954 164 Q CA 0.795 56.400 55.803 -0.331 0.000 0.885 164 Q CB 0.199 28.730 28.738 -0.346 0.000 0.963 164 Q HN 0.424 nan 8.270 nan 0.000 0.471 165 H N -0.004 119.003 119.070 -0.105 0.000 2.448 165 H HA 0.188 4.743 4.556 -0.000 0.000 0.237 165 H C -1.756 173.478 175.328 -0.157 0.000 1.391 165 H CA -1.647 54.311 56.048 -0.149 0.000 1.477 165 H CB 1.210 30.776 29.762 -0.328 0.000 1.520 165 H HN 0.026 nan 8.280 nan 0.000 0.502 166 P HA -0.028 nan 4.420 nan 0.000 0.234 166 P C 1.309 178.560 177.300 -0.081 0.000 1.167 166 P CA 0.516 63.571 63.100 -0.075 0.000 0.763 166 P CB 0.287 31.958 31.700 -0.049 0.000 0.835 167 A N -0.223 122.573 122.820 -0.040 0.000 2.169 167 A HA 0.056 4.376 4.320 -0.000 0.000 0.212 167 A C 1.246 178.791 177.584 -0.064 0.000 1.153 167 A CA -0.122 51.891 52.037 -0.040 0.000 0.756 167 A CB -1.012 17.987 19.000 -0.002 0.000 0.813 167 A HN 0.132 nan 8.150 nan 0.000 0.471 168 I N 0.937 121.450 120.570 -0.094 0.000 2.741 168 I HA -0.105 4.065 4.170 -0.000 0.000 0.288 168 I C 1.726 177.772 176.117 -0.120 0.000 1.192 168 I CA 0.349 61.582 61.300 -0.112 0.000 1.426 168 I CB 0.646 38.540 38.000 -0.176 0.000 1.367 168 I HN 0.493 nan 8.210 nan 0.000 0.563 169 R N 5.717 126.162 120.500 -0.091 0.000 2.446 169 R HA 0.372 4.712 4.340 -0.000 0.000 0.254 169 R C -0.451 175.799 176.300 -0.083 0.000 0.918 169 R CA -0.302 55.741 56.100 -0.095 0.000 1.069 169 R CB 0.454 30.707 30.300 -0.078 0.000 1.194 169 R HN 0.456 nan 8.270 nan 0.000 0.534 170 L N 0.601 121.781 121.223 -0.072 0.000 2.464 170 L HA 0.568 4.908 4.340 -0.000 0.000 0.266 170 L C -1.807 175.033 176.870 -0.051 0.000 0.965 170 L CA -0.996 53.807 54.840 -0.062 0.000 0.833 170 L CB 2.581 44.601 42.059 -0.065 0.000 1.296 170 L HN -0.109 nan 8.230 nan 0.000 0.405 171 V N 5.996 125.883 119.914 -0.045 0.000 2.577 171 V HA 0.617 4.737 4.120 -0.000 0.000 0.303 171 V C -1.257 174.814 176.094 -0.038 0.000 1.042 171 V CA -0.426 61.856 62.300 -0.030 0.000 0.872 171 V CB 1.931 33.745 31.823 -0.016 0.000 0.998 171 V HN 0.729 nan 8.190 nan 0.000 0.423 172 L N 7.211 128.416 121.223 -0.031 0.000 2.282 172 L HA 0.653 4.992 4.340 -0.000 0.000 0.288 172 L C -0.306 176.561 176.870 -0.005 0.000 1.033 172 L CA -0.186 54.627 54.840 -0.044 0.000 0.807 172 L CB 1.713 43.747 42.059 -0.042 0.000 1.209 172 L HN 0.410 nan 8.230 nan 0.000 0.423 173 V N 1.782 121.686 119.914 -0.018 0.000 2.407 173 V HA 0.271 4.390 4.120 -0.000 0.000 0.291 173 V C -0.452 175.728 176.094 0.144 0.000 1.018 173 V CA -0.801 61.536 62.300 0.062 0.000 0.842 173 V CB 1.744 33.620 31.823 0.089 0.000 0.996 173 V HN 0.684 nan 8.190 nan 0.000 0.426 174 D N 2.407 122.914 120.400 0.178 0.000 2.390 174 D HA 0.043 4.683 4.640 -0.000 0.000 0.249 174 D C 0.582 177.078 176.300 0.327 0.000 1.144 174 D CA 0.179 54.325 54.000 0.243 0.000 0.880 174 D CB 0.862 41.762 40.800 0.165 0.000 1.182 174 D HN 0.535 nan 8.370 nan 0.000 0.451 175 Y N 4.818 125.316 120.300 0.329 0.000 2.153 175 Y HA -0.061 4.489 4.550 -0.000 0.000 0.289 175 Y C 0.180 176.229 175.900 0.248 0.000 1.127 175 Y CA 1.195 59.464 58.100 0.282 0.000 1.131 175 Y CB -0.336 38.250 38.460 0.210 0.000 0.995 175 Y HN 0.540 nan 8.280 nan 0.000 0.505 179 E N -0.224 119.916 120.200 -0.102 0.000 4.458 179 E HA -0.219 4.131 4.350 -0.000 0.000 0.172 179 E C -0.613 175.950 176.600 -0.062 0.000 1.192 179 E CA 1.714 58.068 56.400 -0.077 0.000 2.456 179 E CB -1.086 28.557 29.700 -0.095 0.000 1.755 179 E HN 0.561 nan 8.360 nan 0.000 0.473 180 I N 2.743 123.273 120.570 -0.066 0.000 2.439 180 I HA 0.223 4.393 4.170 -0.000 0.000 0.283 180 I C -0.270 175.807 176.117 -0.067 0.000 1.023 180 I CA -0.781 60.492 61.300 -0.045 0.000 1.100 180 I CB 1.273 39.263 38.000 -0.018 0.000 1.238 180 I HN 0.202 nan 8.210 nan 0.000 0.445 181 D N 4.280 124.620 120.400 -0.100 0.000 2.398 181 D HA 0.192 4.832 4.640 -0.000 0.000 0.247 181 D C 1.458 177.705 176.300 -0.087 0.000 1.227 181 D CA -0.362 53.514 54.000 -0.207 0.000 0.980 181 D CB 0.822 41.362 40.800 -0.434 0.000 1.106 181 D HN 0.488 nan 8.370 nan 0.000 0.493 182 G N -0.397 108.358 108.800 -0.075 0.000 2.440 182 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 182 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 182 G C 1.550 176.604 174.900 0.258 0.000 1.154 182 G CA 0.709 45.930 45.100 0.202 0.000 0.767 182 G HN 0.558 nan 8.290 nan 0.000 0.552 183 I N 0.842 121.494 120.570 0.137 0.000 2.315 183 I HA -0.124 4.046 4.170 -0.000 0.000 0.248 183 I C 2.961 179.137 176.117 0.099 0.000 1.117 183 I CA 0.844 62.184 61.300 0.066 0.000 1.404 183 I CB -0.097 37.873 38.000 -0.049 0.000 1.071 183 I HN 0.072 nan 8.210 nan 0.000 0.419 184 S N 0.830 116.573 115.700 0.072 0.000 2.368 184 S HA -0.181 4.289 4.470 -0.000 0.000 0.225 184 S C 1.922 176.565 174.600 0.072 0.000 1.030 184 S CA 1.324 59.558 58.200 0.057 0.000 0.999 184 S CB -0.390 62.828 63.200 0.029 0.000 0.844 184 S HN 0.323 nan 8.310 nan 0.000 0.459 185 L N 1.878 123.155 121.223 0.090 0.000 2.046 185 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 185 L C 2.166 179.110 176.870 0.124 0.000 1.077 185 L CA 1.568 56.468 54.840 0.101 0.000 0.747 185 L CB -0.764 41.361 42.059 0.110 0.000 0.896 185 L HN 0.122 nan 8.230 nan 0.000 0.432 186 V N 0.130 120.146 119.914 0.170 0.000 2.332 186 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 186 V C 1.966 178.137 176.094 0.128 0.000 1.055 186 V CA 1.205 63.611 62.300 0.177 0.000 1.038 186 V CB -0.727 31.260 31.823 0.274 0.000 0.651 186 V HN 0.422 nan 8.190 nan 0.000 0.450 190 R N 1.470 122.020 120.500 0.083 0.000 2.235 190 R HA 0.011 4.351 4.340 -0.000 0.000 0.213 190 R C 1.404 177.708 176.300 0.008 0.000 1.059 190 R CA 0.784 56.923 56.100 0.065 0.000 0.997 190 R CB -0.034 30.310 30.300 0.073 0.000 0.884 190 R HN 0.488 nan 8.270 nan 0.000 0.462 191 E N 0.018 120.207 120.200 -0.017 0.000 2.268 191 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 191 E C 1.656 178.181 176.600 -0.124 0.000 0.995 191 E CA 0.817 57.186 56.400 -0.051 0.000 0.836 191 E CB 0.158 29.834 29.700 -0.041 0.000 0.763 191 E HN 0.288 nan 8.360 nan 0.000 0.491 192 R N -0.871 119.489 120.500 -0.234 0.000 2.164 192 R HA 0.111 4.451 4.340 -0.000 0.000 0.198 192 R C -0.052 175.904 176.300 -0.575 0.000 1.028 192 R CA 0.311 56.101 56.100 -0.516 0.000 1.083 192 R CB 0.582 30.328 30.300 -0.924 0.000 1.026 192 R HN 0.011 nan 8.270 nan 0.000 0.514 193 Y N 0.803 121.113 120.300 0.017 0.000 2.376 193 Y HA 0.265 4.814 4.550 -0.000 0.000 0.340 193 Y C 0.411 176.324 175.900 0.020 0.000 0.965 193 Y CA -1.618 56.491 58.100 0.016 0.000 1.078 193 Y CB 1.683 40.151 38.460 0.013 0.000 1.193 193 Y HN -0.030 nan 8.280 nan 0.000 0.452 194 S N 1.695 117.501 115.700 0.176 0.000 2.608 194 S HA 0.215 4.685 4.470 -0.000 0.000 0.261 194 S C 1.006 175.669 174.600 0.104 0.000 1.314 194 S CA -0.660 57.607 58.200 0.111 0.000 0.992 194 S CB 0.975 64.225 63.200 0.084 0.000 0.935 194 S HN 0.767 nan 8.310 nan 0.000 0.564 195 K N -0.112 120.336 120.400 0.079 0.000 2.211 195 K HA -0.146 4.173 4.320 -0.000 0.000 0.204 195 K C 2.131 178.760 176.600 0.049 0.000 1.047 195 K CA 1.432 57.758 56.287 0.064 0.000 0.935 195 K CB -0.182 32.357 32.500 0.065 0.000 0.728 195 K HN 0.648 nan 8.250 nan 0.000 0.452 196 Q N 0.923 120.755 119.800 0.054 0.000 2.354 196 Q HA -0.043 4.297 4.340 -0.000 0.000 0.203 196 Q C 1.493 177.509 176.000 0.025 0.000 0.933 196 Q CA 1.269 57.096 55.803 0.039 0.000 0.901 196 Q CB 0.331 29.099 28.738 0.050 0.000 1.007 196 Q HN 0.284 nan 8.270 nan 0.000 0.495 197 Q N -1.045 118.782 119.800 0.045 0.000 2.212 197 Q HA 0.153 4.492 4.340 -0.000 0.000 0.199 197 Q C -0.494 175.477 176.000 -0.049 0.000 0.950 197 Q CA 0.470 56.288 55.803 0.025 0.000 0.863 197 Q CB 0.620 29.427 28.738 0.114 0.000 0.944 197 Q HN 0.180 nan 8.270 nan 0.000 0.465 198 L N -0.122 121.089 121.223 -0.019 0.000 2.611 198 L HA 0.487 4.827 4.340 -0.000 0.000 0.263 198 L C -1.606 175.255 176.870 -0.015 0.000 0.969 198 L CA -0.428 54.374 54.840 -0.063 0.000 0.894 198 L CB 1.303 43.294 42.059 -0.115 0.000 1.229 198 L HN -0.064 nan 8.230 nan 0.000 0.416 199 A N 5.654 128.453 122.820 -0.034 0.000 2.388 199 A HA 0.764 5.084 4.320 -0.000 0.000 0.257 199 A C -0.417 177.151 177.584 -0.028 0.000 1.095 199 A CA -0.094 51.927 52.037 -0.026 0.000 0.791 199 A CB 0.179 19.151 19.000 -0.048 0.000 1.029 199 A HN 0.666 nan 8.150 nan 0.000 0.489 200 I N 2.425 122.983 120.570 -0.019 0.000 2.466 200 I HA 0.325 4.495 4.170 -0.000 0.000 0.289 200 I C -0.799 175.273 176.117 -0.076 0.000 1.026 200 I CA -0.174 61.105 61.300 -0.035 0.000 1.078 200 I CB 1.890 39.892 38.000 0.003 0.000 1.249 200 I HN 0.490 nan 8.210 nan 0.000 0.429 201 I N 5.173 125.671 120.570 -0.119 0.000 2.339 201 I HA 0.380 4.550 4.170 -0.000 0.000 0.290 201 I C 0.725 176.667 176.117 -0.292 0.000 0.994 201 I CA -0.399 60.795 61.300 -0.176 0.000 1.191 201 I CB 1.503 39.397 38.000 -0.177 0.000 1.343 201 I HN 0.632 nan 8.210 nan 0.000 0.458 202 G N 7.512 116.020 108.800 -0.486 0.000 2.333 202 G HA2 0.590 4.550 3.960 -0.000 0.000 0.290 202 G HA3 0.590 4.550 3.960 -0.000 0.000 0.290 202 G C -0.374 174.196 174.900 -0.549 0.000 1.150 202 G CA -0.382 43.999 45.100 -1.198 0.000 0.895 202 G HN 0.518 nan 8.290 nan 0.000 0.444 203 I N 1.641 122.084 120.570 -0.210 0.000 2.353 203 I HA 0.430 4.600 4.170 -0.000 0.000 0.293 203 I C 0.365 176.698 176.117 0.360 0.000 0.992 203 I CA -0.131 61.236 61.300 0.111 0.000 1.268 203 I CB 1.807 39.895 38.000 0.147 0.000 1.387 203 I HN 0.342 nan 8.210 nan 0.000 0.478 204 S N 3.859 119.763 115.700 0.340 0.000 2.556 204 S HA 0.515 4.985 4.470 -0.000 0.000 0.271 204 S C -0.743 173.994 174.600 0.229 0.000 1.135 204 S CA -0.698 57.694 58.200 0.321 0.000 0.858 204 S CB 2.100 65.472 63.200 0.287 0.000 1.114 204 S HN 0.419 nan 8.310 nan 0.000 0.468 205 V N 1.928 121.944 119.914 0.170 0.000 2.583 205 V HA 0.726 4.846 4.120 -0.000 0.000 0.287 205 V C 0.355 176.489 176.094 0.065 0.000 1.051 205 V CA -0.537 61.832 62.300 0.115 0.000 1.010 205 V CB 1.125 33.000 31.823 0.086 0.000 0.988 205 V HN 0.835 nan 8.190 nan 0.000 0.478 206 S N 3.534 119.273 115.700 0.066 0.000 2.411 206 S HA 0.621 5.091 4.470 -0.000 0.000 0.294 206 S C -0.492 174.108 174.600 0.001 0.000 1.115 206 S CA -0.160 58.058 58.200 0.029 0.000 1.071 206 S CB 0.206 63.436 63.200 0.049 0.000 0.967 206 S HN 1.145 nan 8.310 nan 0.000 0.488 207 D N 2.768 123.149 120.400 -0.030 0.000 3.009 207 D HA 0.235 4.874 4.640 -0.000 0.000 0.318 207 D C 0.748 177.016 176.300 -0.053 0.000 1.273 207 D CA -0.755 53.224 54.000 -0.036 0.000 1.001 207 D CB -0.018 40.760 40.800 -0.036 0.000 1.411 207 D HN 0.467 nan 8.370 nan 0.000 0.577 208 K N -0.359 120.010 120.400 -0.051 0.000 2.442 208 K HA -0.060 4.260 4.320 -0.000 0.000 0.199 208 K C 1.342 177.899 176.600 -0.071 0.000 1.044 208 K CA 0.855 57.110 56.287 -0.053 0.000 0.941 208 K CB -0.134 32.341 32.500 -0.042 0.000 0.759 208 K HN 0.183 nan 8.250 nan 0.000 0.472 209 R N 0.424 120.866 120.500 -0.097 0.000 2.276 209 R HA 0.030 4.370 4.340 -0.000 0.000 0.203 209 R C 0.711 176.923 176.300 -0.147 0.000 1.017 209 R CA 0.514 56.536 56.100 -0.130 0.000 1.010 209 R CB -0.119 30.071 30.300 -0.183 0.000 0.900 209 R HN 0.503 nan 8.270 nan 0.000 0.469 210 G N 1.577 110.301 108.800 -0.126 0.000 2.338 210 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.296 210 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.296 210 G C 0.527 175.337 174.900 -0.149 0.000 1.040 210 G CA 0.066 45.095 45.100 -0.119 0.000 1.004 210 G HN 0.267 nan 8.290 nan 0.000 0.509 211 L N 0.485 121.599 121.223 -0.181 0.000 2.056 211 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 211 L C 3.138 179.963 176.870 -0.074 0.000 1.078 211 L CA 1.931 56.619 54.840 -0.253 0.000 0.749 211 L CB -0.656 41.165 42.059 -0.397 0.000 0.901 211 L HN 0.613 nan 8.230 nan 0.000 0.433 212 S N 0.450 116.154 115.700 0.007 0.000 2.359 212 S HA -0.239 4.231 4.470 -0.000 0.000 0.224 212 S C 2.191 176.782 174.600 -0.015 0.000 1.035 212 S CA 1.033 59.261 58.200 0.047 0.000 1.018 212 S CB -0.645 62.403 63.200 -0.253 0.000 0.876 212 S HN 0.361 nan 8.310 nan 0.000 0.448 213 A N 2.266 125.027 122.820 -0.098 0.000 1.902 213 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 213 A C 2.417 179.988 177.584 -0.021 0.000 1.181 213 A CA 1.361 53.354 52.037 -0.074 0.000 0.623 213 A CB -0.618 18.329 19.000 -0.089 0.000 0.818 213 A HN 0.565 nan 8.150 nan 0.000 0.443 214 R N -2.060 118.410 120.500 -0.049 0.000 2.075 214 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 214 R C 2.037 178.344 176.300 0.012 0.000 1.126 214 R CA 1.639 57.704 56.100 -0.059 0.000 0.963 214 R CB -0.492 29.718 30.300 -0.151 0.000 0.858 214 R HN 0.614 nan 8.270 nan 0.000 0.435 215 Y N 1.202 121.512 120.300 0.016 0.000 2.097 215 Y HA -0.229 4.320 4.550 -0.000 0.000 0.282 215 Y C 2.244 178.175 175.900 0.052 0.000 1.152 215 Y CA 1.363 59.497 58.100 0.056 0.000 1.136 215 Y CB -0.559 37.951 38.460 0.082 0.000 0.975 215 Y HN -0.003 nan 8.280 nan 0.000 0.498 216 L N -0.393 120.958 121.223 0.214 0.000 2.017 216 L HA -0.252 4.087 4.340 -0.000 0.000 0.208 216 L C 2.287 179.214 176.870 0.094 0.000 1.073 216 L CA 1.406 56.326 54.840 0.133 0.000 0.745 216 L CB -0.496 41.614 42.059 0.086 0.000 0.894 216 L HN 0.093 nan 8.230 nan 0.000 0.432 217 K N -0.248 120.192 120.400 0.067 0.000 2.365 217 K HA -0.088 4.232 4.320 -0.000 0.000 0.199 217 K C 1.820 178.454 176.600 0.056 0.000 1.045 217 K CA 0.749 57.064 56.287 0.047 0.000 0.962 217 K CB -0.086 32.427 32.500 0.022 0.000 0.759 217 K HN 0.364 nan 8.250 nan 0.000 0.469 218 Q N -0.520 119.329 119.800 0.081 0.000 2.403 218 Q HA 0.074 4.413 4.340 -0.000 0.000 0.203 218 Q C 0.865 176.926 176.000 0.101 0.000 0.932 218 Q CA 0.578 56.433 55.803 0.088 0.000 0.945 218 Q CB 0.802 29.600 28.738 0.101 0.000 1.045 218 Q HN 0.525 nan 8.270 nan 0.000 0.511 219 G N 0.142 109.004 108.800 0.103 0.000 2.184 219 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.206 219 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.206 219 G C 0.332 175.293 174.900 0.103 0.000 0.995 219 G CA -0.094 45.063 45.100 0.094 0.000 0.651 219 G HN 0.524 nan 8.290 nan 0.000 0.511 220 A N 0.151 123.049 122.820 0.129 0.000 2.498 220 A HA 0.544 4.864 4.320 -0.000 0.000 0.239 220 A C 1.238 178.867 177.584 0.076 0.000 1.068 220 A CA 1.109 53.203 52.037 0.094 0.000 0.766 220 A CB 0.121 19.173 19.000 0.086 0.000 1.003 220 A HN 0.413 nan 8.150 nan 0.000 0.497 221 N N 0.275 119.001 118.700 0.044 0.000 2.244 221 N HA 0.019 4.759 4.740 -0.000 0.000 0.183 221 N C 0.071 175.612 175.510 0.053 0.000 1.016 221 N CA 1.589 54.665 53.050 0.044 0.000 0.866 221 N CB 0.138 38.633 38.487 0.013 0.000 0.980 221 N HN 0.771 nan 8.380 nan 0.000 0.430 222 D N -2.157 118.265 120.400 0.038 0.000 2.692 222 D HA 0.291 4.931 4.640 -0.000 0.000 0.290 222 D C -1.652 174.688 176.300 0.067 0.000 1.281 222 D CA -0.752 53.272 54.000 0.040 0.000 0.804 222 D CB 1.050 41.800 40.800 -0.085 0.000 1.331 222 D HN -0.062 nan 8.370 nan 0.000 0.432 223 F N 0.125 120.029 119.950 -0.076 0.000 2.603 223 F HA 0.830 5.357 4.527 -0.000 0.000 0.317 223 F C -1.874 173.871 175.800 -0.092 0.000 1.066 223 F CA -1.105 56.842 58.000 -0.089 0.000 0.941 223 F CB 1.398 40.393 39.000 -0.008 0.000 1.291 223 F HN 0.155 nan 8.300 nan 0.000 0.472 224 L N 3.395 124.570 121.223 -0.081 0.000 2.528 224 L HA 0.507 4.847 4.340 -0.000 0.000 0.267 224 L C -1.949 174.980 176.870 0.099 0.000 0.961 224 L CA -0.512 54.217 54.840 -0.185 0.000 0.866 224 L CB 1.696 43.516 42.059 -0.397 0.000 1.248 224 L HN 0.723 nan 8.230 nan 0.000 0.404 225 N N 3.785 122.615 118.700 0.217 0.000 2.479 225 N HA 0.367 5.107 4.740 -0.000 0.000 0.285 225 N C -0.775 174.941 175.510 0.344 0.000 1.075 225 N CA -0.339 52.881 53.050 0.284 0.000 0.967 225 N CB 1.523 40.174 38.487 0.273 0.000 1.137 225 N HN 0.651 nan 8.380 nan 0.000 0.472 226 Q N 1.656 121.650 119.800 0.323 0.000 2.230 226 Q HA 0.371 4.711 4.340 -0.000 0.000 0.248 226 Q C -1.926 174.157 176.000 0.139 0.000 0.915 226 Q CA -1.552 54.412 55.803 0.267 0.000 0.900 226 Q CB 0.945 29.807 28.738 0.206 0.000 1.229 226 Q HN 0.389 nan 8.270 nan 0.000 0.439 227 P HA 0.080 nan 4.420 nan 0.000 0.271 227 P C -1.206 176.128 177.300 0.055 0.000 1.218 227 P CA 0.118 63.195 63.100 -0.038 0.000 0.780 227 P CB 0.291 31.962 31.700 -0.050 0.000 0.901 228 F N -1.095 118.881 119.950 0.042 0.000 2.603 228 F HA 0.618 5.145 4.527 -0.000 0.000 0.317 228 F C -0.208 175.611 175.800 0.032 0.000 1.066 228 F CA -1.397 56.623 58.000 0.034 0.000 0.941 228 F CB 1.069 40.084 39.000 0.026 0.000 1.291 228 F HN 0.054 nan 8.300 nan 0.000 0.472 229 E N 1.792 122.146 120.200 0.257 0.000 2.283 229 E HA 0.269 4.619 4.350 -0.000 0.000 0.267 229 E C -2.013 174.748 176.600 0.268 0.000 1.045 229 E CA -1.998 54.507 56.400 0.174 0.000 0.884 229 E CB 1.099 30.873 29.700 0.122 0.000 1.106 229 E HN 0.352 nan 8.360 nan 0.000 0.408 230 P HA -0.168 nan 4.420 nan 0.000 0.216 230 P C 0.668 178.053 177.300 0.141 0.000 1.153 230 P CA 1.439 64.647 63.100 0.180 0.000 0.858 230 P CB 0.364 32.142 31.700 0.129 0.000 0.789 231 E N -0.437 119.834 120.200 0.118 0.000 2.150 231 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 231 E C 1.929 178.576 176.600 0.077 0.000 0.985 231 E CA 0.992 57.444 56.400 0.086 0.000 0.814 231 E CB -0.617 29.117 29.700 0.057 0.000 0.752 231 E HN 0.424 nan 8.360 nan 0.000 0.466 232 E N 0.123 120.378 120.200 0.093 0.000 2.072 232 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 232 E C 1.982 178.563 176.600 -0.032 0.000 0.985 232 E CA 0.742 57.172 56.400 0.050 0.000 0.801 232 E CB -0.103 29.651 29.700 0.090 0.000 0.750 232 E HN 0.123 nan 8.360 nan 0.000 0.452 233 L N 1.459 122.670 121.223 -0.020 0.000 1.994 233 L HA -0.255 4.085 4.340 -0.000 0.000 0.208 233 L C 2.500 179.323 176.870 -0.078 0.000 1.071 233 L CA 1.982 56.731 54.840 -0.152 0.000 0.745 233 L CB -0.558 41.476 42.059 -0.042 0.000 0.892 233 L HN 0.085 nan 8.230 nan 0.000 0.431 234 Q N -1.155 118.641 119.800 -0.006 0.000 2.077 234 Q HA -0.308 4.032 4.340 -0.000 0.000 0.206 234 Q C 2.517 178.500 176.000 -0.029 0.000 0.989 234 Q CA 2.674 58.470 55.803 -0.010 0.000 0.853 234 Q CB -0.627 28.126 28.738 0.024 0.000 0.907 234 Q HN 0.750 nan 8.270 nan 0.000 0.418 235 C N 0.636 119.937 119.300 0.001 0.000 2.413 235 C HA -0.091 4.369 4.460 -0.000 0.000 0.276 235 C C 2.737 177.758 174.990 0.053 0.000 1.236 235 C CA 0.934 59.968 59.018 0.025 0.000 1.735 235 C CB -0.971 26.822 27.740 0.088 0.000 2.031 235 C HN 0.529 nan 8.230 nan 0.000 0.474 236 R N 0.313 120.806 120.500 -0.011 0.000 2.081 236 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 236 R C 2.172 178.440 176.300 -0.054 0.000 1.131 236 R CA 1.500 57.571 56.100 -0.050 0.000 0.960 236 R CB -1.119 29.069 30.300 -0.187 0.000 0.856 236 R HN 0.523 nan 8.270 nan 0.000 0.436 237 V N 0.966 120.829 119.914 -0.086 0.000 2.295 237 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 237 V C 2.354 178.396 176.094 -0.086 0.000 1.049 237 V CA 1.959 64.206 62.300 -0.088 0.000 1.024 237 V CB -0.472 31.298 31.823 -0.087 0.000 0.648 237 V HN 0.293 nan 8.190 nan 0.000 0.447 238 S N -1.360 114.279 115.700 -0.101 0.000 2.370 238 S HA -0.225 4.245 4.470 -0.000 0.000 0.226 238 S C 1.907 176.411 174.600 -0.159 0.000 1.033 238 S CA 1.344 59.455 58.200 -0.148 0.000 1.011 238 S CB -0.470 62.611 63.200 -0.198 0.000 0.852 238 S HN 0.636 nan 8.310 nan 0.000 0.457 239 H N 1.317 120.327 119.070 -0.099 0.000 2.353 239 H HA 0.004 4.560 4.556 -0.000 0.000 0.300 239 H C 1.997 177.221 175.328 -0.173 0.000 1.090 239 H CA 1.521 57.502 56.048 -0.113 0.000 1.327 239 H CB -0.449 29.266 29.762 -0.080 0.000 1.383 239 H HN 0.383 nan 8.280 nan 0.000 0.508 240 N N 0.222 118.904 118.700 -0.029 0.000 2.188 240 N HA -0.065 4.675 4.740 -0.000 0.000 0.184 240 N C 2.136 177.563 175.510 -0.138 0.000 1.018 240 N CA 0.492 53.484 53.050 -0.097 0.000 0.858 240 N CB -0.115 38.323 38.487 -0.081 0.000 0.989 240 N HN 0.183 nan 8.380 nan 0.000 0.426 241 L N 0.370 121.519 121.223 -0.124 0.000 2.046 241 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 241 L C 2.390 179.166 176.870 -0.156 0.000 1.077 241 L CA 1.211 55.975 54.840 -0.128 0.000 0.747 241 L CB -0.431 41.560 42.059 -0.113 0.000 0.896 241 L HN 0.234 nan 8.230 nan 0.000 0.432 242 E N 0.778 120.873 120.200 -0.176 0.000 2.077 242 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 242 E C 2.146 178.519 176.600 -0.378 0.000 0.989 242 E CA 1.498 57.780 56.400 -0.197 0.000 0.800 242 E CB -0.080 29.527 29.700 -0.155 0.000 0.746 242 E HN 0.365 nan 8.360 nan 0.000 0.452 243 A N 0.691 123.148 122.820 -0.604 0.000 1.933 243 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 243 A C 2.286 179.602 177.584 -0.447 0.000 1.175 243 A CA 1.444 52.839 52.037 -1.071 0.000 0.628 243 A CB -0.772 17.691 19.000 -0.894 0.000 0.814 243 A HN 0.376 nan 8.150 nan 0.000 0.444 244 L N -0.988 120.089 121.223 -0.244 0.000 2.131 244 L HA -0.202 4.137 4.340 -0.000 0.000 0.210 244 L C 2.414 179.239 176.870 -0.075 0.000 1.092 244 L CA 1.615 56.385 54.840 -0.115 0.000 0.759 244 L CB -0.410 41.594 42.059 -0.091 0.000 0.903 244 L HN 0.478 nan 8.230 nan 0.000 0.435 245 E N -1.227 118.917 120.200 -0.093 0.000 2.318 245 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 245 E C 1.794 178.401 176.600 0.012 0.000 0.998 245 E CA 0.457 56.837 56.400 -0.034 0.000 0.859 245 E CB 0.344 30.025 29.700 -0.033 0.000 0.812 245 E HN 0.363 nan 8.360 nan 0.000 0.492 246 Q N -1.179 118.632 119.800 0.017 0.000 2.313 246 Q HA 0.163 4.503 4.340 -0.000 0.000 0.263 246 Q C 0.083 176.299 176.000 0.361 0.000 0.820 246 Q CA 0.249 56.147 55.803 0.159 0.000 0.974 246 Q CB 0.683 29.539 28.738 0.198 0.000 1.156 246 Q HN 0.080 nan 8.270 nan 0.000 0.517 247 F N 0.000 119.964 119.950 0.023 0.000 2.286 247 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 247 F CA 0.000 58.013 58.000 0.022 0.000 1.383 247 F CB 0.000 39.014 39.000 0.023 0.000 1.145 247 F HN 0.000 nan 8.300 nan 0.000 0.574