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 2a6l_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFTGSIVAIV TPMDEKGNVC RASLKKLIDY HVASGTSAIV SVGTTGESAT DATA SEQUENCE LNHDEHADVV MMTLDLADGR IPVIAGTGAN ATAEAISLTQ RFNDSGIVGC DATA SEQUENCE LTVTPYYNRP SQEGLYQHFK AIAEHTDLPQ ILYNVPSHTG CDLLPETVGR DATA SEQUENCE LAKVKNIIGI KEATGNLTRV NQIKELVSDD FVLLSGDDAS ALDFMQLGGH DATA SEQUENCE GVISVTANVA ARDMAQMCKL AAEGHFAEAR VINQRLMPLH NKLFVEPNPI DATA SEQUENCE PVKWACKELG LVATDTLRLP MTPITDSGRE TVRAALKHAG LL 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 0.000 175.801 176.300 -0.832 0.000 1.140 1 M CA 0.000 54.853 55.300 -0.745 0.000 0.988 1 M CB 0.000 32.397 32.600 -0.339 0.000 1.302 2 F N 1.784 121.693 119.950 -0.067 0.000 2.805 2 F HA 0.365 4.892 4.527 -0.000 0.000 0.317 2 F C 0.569 176.332 175.800 -0.061 0.000 1.146 2 F CA -0.246 57.706 58.000 -0.081 0.000 1.265 2 F CB 0.632 39.565 39.000 -0.111 0.000 0.992 2 F HN 0.504 nan 8.300 nan 0.000 0.511 3 T N -3.054 111.527 114.554 0.045 0.000 2.864 3 T HA 0.845 5.195 4.350 -0.000 0.000 0.289 3 T C 0.399 175.117 174.700 0.031 0.000 1.082 3 T CA -0.385 61.754 62.100 0.065 0.000 1.009 3 T CB 1.792 70.700 68.868 0.067 0.000 1.234 3 T HN 0.663 nan 8.240 nan 0.000 0.526 4 G N 0.828 109.659 108.800 0.053 0.000 2.553 4 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.242 4 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.242 4 G C 0.041 174.953 174.900 0.020 0.000 1.277 4 G CA -0.097 45.023 45.100 0.033 0.000 0.910 4 G HN 1.640 nan 8.290 nan 0.000 0.576 5 S N 0.086 115.792 115.700 0.010 0.000 2.416 5 S HA 0.603 5.073 4.470 -0.000 0.000 0.287 5 S C 0.286 174.873 174.600 -0.022 0.000 1.139 5 S CA -0.475 57.728 58.200 0.006 0.000 1.058 5 S CB -0.498 62.716 63.200 0.023 0.000 0.967 5 S HN 0.615 nan 8.310 nan 0.000 0.495 6 I N 5.033 125.581 120.570 -0.038 0.000 2.378 6 I HA 0.365 4.535 4.170 -0.000 0.000 0.291 6 I C -0.085 175.978 176.117 -0.090 0.000 0.992 6 I CA -0.863 60.394 61.300 -0.071 0.000 1.154 6 I CB 1.906 39.869 38.000 -0.062 0.000 1.315 6 I HN 0.296 nan 8.210 nan 0.000 0.448 7 V N 6.724 126.548 119.914 -0.150 0.000 2.461 7 V HA 0.503 4.623 4.120 -0.000 0.000 0.275 7 V C 0.584 176.588 176.094 -0.149 0.000 1.047 7 V CA -0.346 61.853 62.300 -0.168 0.000 0.955 7 V CB 1.388 32.984 31.823 -0.378 0.000 0.988 7 V HN 0.836 nan 8.190 nan 0.000 0.471 8 A N 7.988 130.750 122.820 -0.097 0.000 2.671 8 A HA 0.405 4.725 4.320 -0.000 0.000 0.306 8 A C 0.040 177.585 177.584 -0.066 0.000 1.473 8 A CA -0.162 51.821 52.037 -0.089 0.000 1.155 8 A CB -0.455 18.499 19.000 -0.076 0.000 1.123 8 A HN 0.910 nan 8.150 nan 0.000 0.545 9 I N 3.522 124.043 120.570 -0.082 0.000 2.575 9 I HA 0.224 4.394 4.170 -0.000 0.000 0.285 9 I C 0.667 176.770 176.117 -0.023 0.000 1.085 9 I CA -0.394 60.877 61.300 -0.048 0.000 1.403 9 I CB 1.292 39.253 38.000 -0.065 0.000 1.409 9 I HN 0.558 nan 8.210 nan 0.000 0.557 10 V N 3.597 123.513 119.914 0.003 0.000 2.963 10 V HA 0.183 4.303 4.120 -0.000 0.000 0.306 10 V C 0.230 176.321 176.094 -0.005 0.000 1.077 10 V CA -0.275 62.023 62.300 -0.003 0.000 1.124 10 V CB 0.738 32.562 31.823 0.002 0.000 0.987 10 V HN 0.772 nan 8.190 nan 0.000 0.487 11 T N 6.335 120.882 114.554 -0.011 0.000 2.891 11 T HA 0.382 4.732 4.350 -0.000 0.000 0.315 11 T C -2.410 172.289 174.700 -0.002 0.000 1.054 11 T CA -0.705 61.391 62.100 -0.008 0.000 0.958 11 T CB 0.594 69.452 68.868 -0.016 0.000 1.008 11 T HN 0.808 nan 8.240 nan 0.000 0.521 12 P HA 0.300 nan 4.420 nan 0.000 0.271 12 P C -0.700 176.600 177.300 -0.000 0.000 1.216 12 P CA -0.317 62.781 63.100 -0.004 0.000 0.771 12 P CB 0.664 32.359 31.700 -0.008 0.000 0.864 13 M N 1.948 121.548 119.600 -0.001 0.000 2.535 13 M HA 0.276 4.756 4.480 -0.000 0.000 0.314 13 M C 0.447 176.748 176.300 0.001 0.000 1.153 13 M CA -0.816 54.486 55.300 0.003 0.000 0.924 13 M CB 1.778 34.381 32.600 0.006 0.000 1.710 13 M HN 0.308 nan 8.290 nan 0.000 0.451 14 D N 0.570 120.972 120.400 0.003 0.000 2.380 14 D HA 0.036 4.676 4.640 -0.000 0.000 0.254 14 D C 0.394 176.696 176.300 0.004 0.000 1.288 14 D CA -0.108 53.893 54.000 0.002 0.000 1.008 14 D CB 0.429 41.230 40.800 0.003 0.000 1.099 14 D HN 0.615 nan 8.370 nan 0.000 0.537 15 E N -0.984 119.219 120.200 0.005 0.000 2.347 15 E HA -0.101 4.249 4.350 -0.000 0.000 0.196 15 E C 1.190 177.795 176.600 0.007 0.000 1.008 15 E CA 0.564 56.968 56.400 0.007 0.000 0.852 15 E CB -0.075 29.629 29.700 0.006 0.000 0.783 15 E HN 0.438 nan 8.360 nan 0.000 0.505 16 K N -0.225 120.179 120.400 0.007 0.000 2.444 16 K HA 0.070 4.389 4.320 -0.000 0.000 0.193 16 K C 0.953 177.558 176.600 0.009 0.000 1.024 16 K CA 0.426 56.717 56.287 0.008 0.000 1.077 16 K CB 0.634 33.139 32.500 0.007 0.000 0.833 16 K HN 0.185 nan 8.250 nan 0.000 0.517 17 G N 1.696 110.501 108.800 0.009 0.000 2.143 17 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.249 17 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.249 17 G C -0.361 174.546 174.900 0.012 0.000 0.981 17 G CA -0.292 44.814 45.100 0.010 0.000 0.665 17 G HN 0.247 nan 8.290 nan 0.000 0.528 18 N N -0.269 118.438 118.700 0.012 0.000 2.487 18 N HA 0.441 5.181 4.740 -0.000 0.000 0.292 18 N C 0.418 175.937 175.510 0.014 0.000 1.108 18 N CA -0.309 52.750 53.050 0.015 0.000 0.956 18 N CB 2.095 40.591 38.487 0.015 0.000 1.176 18 N HN 0.209 nan 8.380 nan 0.000 0.484 19 V N 1.339 121.264 119.914 0.018 0.000 2.644 19 V HA -0.100 4.020 4.120 -0.000 0.000 0.305 19 V C 0.108 176.210 176.094 0.014 0.000 1.053 19 V CA -0.055 62.256 62.300 0.017 0.000 1.186 19 V CB 0.087 31.925 31.823 0.025 0.000 0.895 19 V HN 0.769 nan 8.190 nan 0.000 0.490 20 C N 8.007 127.312 119.300 0.009 0.000 2.203 20 C HA 0.418 4.878 4.460 -0.000 0.000 0.325 20 C C 1.657 176.652 174.990 0.008 0.000 1.156 20 C CA -0.514 58.508 59.018 0.006 0.000 1.597 20 C CB -0.435 27.304 27.740 -0.001 0.000 2.148 20 C HN 1.129 nan 8.230 nan 0.000 0.472 21 R N 3.876 124.383 120.500 0.011 0.000 2.091 21 R HA -0.116 4.224 4.340 -0.000 0.000 0.238 21 R C 2.069 178.375 176.300 0.010 0.000 1.136 21 R CA 2.120 58.228 56.100 0.013 0.000 0.959 21 R CB -0.101 30.208 30.300 0.015 0.000 0.856 21 R HN 0.850 nan 8.270 nan 0.000 0.437 22 A N -0.185 122.638 122.820 0.004 0.000 1.898 22 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 22 A C 2.178 179.760 177.584 -0.004 0.000 1.181 22 A CA 1.802 53.839 52.037 -0.000 0.000 0.620 22 A CB -0.436 18.561 19.000 -0.005 0.000 0.819 22 A HN 0.413 nan 8.150 nan 0.000 0.442 23 S N -0.582 115.113 115.700 -0.008 0.000 2.383 23 S HA -0.098 4.372 4.470 -0.000 0.000 0.227 23 S C 1.836 176.436 174.600 -0.001 0.000 1.026 23 S CA 1.282 59.473 58.200 -0.015 0.000 0.981 23 S CB -0.356 62.831 63.200 -0.022 0.000 0.818 23 S HN 0.463 nan 8.310 nan 0.000 0.472 24 L N 2.417 123.646 121.223 0.010 0.000 2.046 24 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 24 L C 2.164 179.056 176.870 0.037 0.000 1.077 24 L CA 1.847 56.702 54.840 0.026 0.000 0.747 24 L CB -0.673 41.401 42.059 0.024 0.000 0.896 24 L HN 0.178 nan 8.230 nan 0.000 0.432 25 K N -0.352 120.064 120.400 0.027 0.000 2.032 25 K HA -0.287 4.033 4.320 -0.000 0.000 0.209 25 K C 2.337 178.958 176.600 0.035 0.000 1.048 25 K CA 2.020 58.324 56.287 0.029 0.000 0.927 25 K CB -0.221 32.289 32.500 0.018 0.000 0.712 25 K HN 0.307 nan 8.250 nan 0.000 0.441 26 K N 0.624 121.037 120.400 0.021 0.000 2.032 26 K HA -0.138 4.182 4.320 -0.000 0.000 0.209 26 K C 2.207 178.834 176.600 0.045 0.000 1.048 26 K CA 1.610 57.906 56.287 0.014 0.000 0.927 26 K CB -0.131 32.355 32.500 -0.023 0.000 0.712 26 K HN 0.177 nan 8.250 nan 0.000 0.441 27 L N 0.694 121.948 121.223 0.052 0.000 2.042 27 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 27 L C 2.397 179.417 176.870 0.249 0.000 1.076 27 L CA 1.241 56.159 54.840 0.131 0.000 0.749 27 L CB -0.405 41.739 42.059 0.141 0.000 0.893 27 L HN 0.248 nan 8.230 nan 0.000 0.432 28 I N -0.430 120.245 120.570 0.175 0.000 2.252 28 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 28 I C 2.138 178.329 176.117 0.123 0.000 1.102 28 I CA 1.074 62.472 61.300 0.163 0.000 1.385 28 I CB -0.422 37.631 38.000 0.088 0.000 1.064 28 I HN 0.239 nan 8.210 nan 0.000 0.414 29 D N 0.303 120.756 120.400 0.088 0.000 2.123 29 D HA -0.258 4.382 4.640 -0.000 0.000 0.196 29 D C 1.931 178.267 176.300 0.060 0.000 0.992 29 D CA 1.460 55.496 54.000 0.060 0.000 0.833 29 D CB -0.480 40.348 40.800 0.047 0.000 0.954 29 D HN 0.369 nan 8.370 nan 0.000 0.455 30 Y N 1.405 121.663 120.300 -0.070 0.000 2.128 30 Y HA -0.274 4.276 4.550 -0.000 0.000 0.284 30 Y C 2.359 178.144 175.900 -0.193 0.000 1.154 30 Y CA 1.827 59.833 58.100 -0.157 0.000 1.149 30 Y CB -0.373 37.942 38.460 -0.242 0.000 0.976 30 Y HN 0.155 nan 8.280 nan 0.000 0.505 31 H N -1.355 117.648 119.070 -0.112 0.000 2.428 31 H HA -0.063 4.493 4.556 -0.000 0.000 0.296 31 H C 2.511 177.745 175.328 -0.155 0.000 1.062 31 H CA 1.530 57.455 56.048 -0.205 0.000 1.350 31 H CB -0.380 29.343 29.762 -0.066 0.000 1.403 31 H HN 0.332 nan 8.280 nan 0.000 0.533 32 V N 1.168 121.089 119.914 0.012 0.000 2.295 32 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 32 V C 2.760 178.819 176.094 -0.057 0.000 1.049 32 V CA 1.674 63.964 62.300 -0.016 0.000 1.024 32 V CB -0.900 30.922 31.823 -0.002 0.000 0.648 32 V HN 0.442 nan 8.190 nan 0.000 0.447 33 A N -0.859 121.911 122.820 -0.085 0.000 2.014 33 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 33 A C 2.252 179.752 177.584 -0.139 0.000 1.163 33 A CA 1.734 53.715 52.037 -0.092 0.000 0.652 33 A CB -0.311 18.648 19.000 -0.069 0.000 0.808 33 A HN 0.508 nan 8.150 nan 0.000 0.449 34 S N -1.553 114.005 115.700 -0.238 0.000 2.556 34 S HA 0.381 4.851 4.470 -0.000 0.000 0.216 34 S C 1.281 175.792 174.600 -0.148 0.000 0.970 34 S CA 0.594 58.635 58.200 -0.265 0.000 0.912 34 S CB 0.235 63.098 63.200 -0.562 0.000 0.790 34 S HN 1.539 nan 8.310 nan 0.000 0.504 35 G N 2.035 110.776 108.800 -0.099 0.000 2.136 35 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.242 35 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.242 35 G C 0.118 174.995 174.900 -0.039 0.000 0.989 35 G CA 0.187 45.253 45.100 -0.057 0.000 0.682 35 G HN 0.450 nan 8.290 nan 0.000 0.522 36 T N 1.138 115.676 114.554 -0.026 0.000 2.928 36 T HA 0.375 4.725 4.350 -0.000 0.000 0.305 36 T C 1.718 176.395 174.700 -0.039 0.000 1.035 36 T CA 0.626 62.724 62.100 -0.004 0.000 1.145 36 T CB 1.345 70.252 68.868 0.064 0.000 0.963 36 T HN 0.252 nan 8.240 nan 0.000 0.545 37 S N 1.763 117.432 115.700 -0.051 0.000 2.371 37 S HA 0.288 4.758 4.470 -0.000 0.000 0.224 37 S C 0.932 175.469 174.600 -0.105 0.000 1.029 37 S CA 0.607 58.763 58.200 -0.074 0.000 0.978 37 S CB 0.042 63.201 63.200 -0.068 0.000 0.833 37 S HN 0.963 nan 8.310 nan 0.000 0.466 38 A N -0.070 122.685 122.820 -0.109 0.000 2.586 38 A HA 0.726 5.046 4.320 -0.000 0.000 0.290 38 A C -1.755 175.745 177.584 -0.139 0.000 1.086 38 A CA -0.747 51.215 52.037 -0.125 0.000 0.665 38 A CB 0.730 19.643 19.000 -0.145 0.000 1.279 38 A HN 0.185 nan 8.150 nan 0.000 0.423 39 I N 0.983 121.473 120.570 -0.133 0.000 2.378 39 I HA 0.395 4.564 4.170 -0.000 0.000 0.291 39 I C -0.699 175.350 176.117 -0.114 0.000 0.992 39 I CA -0.948 60.260 61.300 -0.154 0.000 1.154 39 I CB 1.919 39.836 38.000 -0.139 0.000 1.315 39 I HN 0.316 nan 8.210 nan 0.000 0.448 40 V N 5.338 125.181 119.914 -0.119 0.000 2.385 40 V HA 0.154 4.274 4.120 -0.000 0.000 0.269 40 V C 0.395 176.430 176.094 -0.098 0.000 1.043 40 V CA -0.067 62.172 62.300 -0.102 0.000 0.906 40 V CB 1.254 33.008 31.823 -0.115 0.000 0.995 40 V HN 0.766 nan 8.190 nan 0.000 0.467 41 S N 4.144 119.788 115.700 -0.092 0.000 2.457 41 S HA 0.451 4.921 4.470 -0.000 0.000 0.289 41 S C 0.193 174.733 174.600 -0.100 0.000 1.163 41 S CA -0.409 57.741 58.200 -0.084 0.000 1.078 41 S CB 0.838 63.995 63.200 -0.072 0.000 0.987 41 S HN 1.061 nan 8.310 nan 0.000 0.482 42 V N 3.869 123.710 119.914 -0.122 0.000 5.767 42 V HA -0.198 3.921 4.120 -0.000 0.000 0.311 42 V C 1.090 177.093 176.094 -0.152 0.000 0.532 42 V CA 1.033 63.202 62.300 -0.218 0.000 0.659 42 V CB -2.627 28.884 31.823 -0.521 0.000 0.353 42 V HN 0.971 nan 8.190 nan 0.000 1.082 43 G N 0.245 108.996 108.800 -0.082 0.000 2.509 43 G HA2 0.419 4.378 3.960 -0.000 0.000 0.269 43 G HA3 0.419 4.378 3.960 -0.000 0.000 0.269 43 G C 1.000 175.897 174.900 -0.005 0.000 1.416 43 G CA 0.462 45.543 45.100 -0.032 0.000 1.052 43 G HN 0.405 nan 8.290 nan 0.000 0.542 44 T N 0.167 114.747 114.554 0.043 0.000 2.684 44 T HA -0.140 4.209 4.350 -0.000 0.000 0.267 44 T C 2.560 177.277 174.700 0.027 0.000 1.036 44 T CA 2.076 64.212 62.100 0.060 0.000 1.148 44 T CB -0.486 68.446 68.868 0.106 0.000 0.863 44 T HN 0.412 nan 8.240 nan 0.000 0.436 45 T N 0.876 115.435 114.554 0.009 0.000 2.962 45 T HA 0.047 4.397 4.350 -0.000 0.000 0.270 45 T C 1.914 176.603 174.700 -0.017 0.000 1.088 45 T CA 1.006 63.105 62.100 -0.002 0.000 1.127 45 T CB -0.342 68.519 68.868 -0.011 0.000 0.883 45 T HN 0.502 nan 8.240 nan 0.000 0.493 46 G N 0.599 109.380 108.800 -0.032 0.000 3.181 46 G HA2 0.193 4.153 3.960 -0.000 0.000 0.219 46 G HA3 0.193 4.153 3.960 -0.000 0.000 0.219 46 G C 0.076 174.948 174.900 -0.048 0.000 1.182 46 G CA -0.340 44.733 45.100 -0.046 0.000 0.791 46 G HN 0.535 nan 8.290 nan 0.000 0.537 47 E N -0.083 120.101 120.200 -0.027 0.000 2.320 47 E HA -0.269 4.081 4.350 -0.000 0.000 0.234 47 E C 1.835 178.416 176.600 -0.032 0.000 1.183 47 E CA 0.229 56.618 56.400 -0.019 0.000 0.713 47 E CB -1.456 28.237 29.700 -0.011 0.000 1.226 47 E HN 0.625 nan 8.360 nan 0.000 0.382 48 S N -0.901 114.772 115.700 -0.044 0.000 2.402 48 S HA -0.257 4.213 4.470 -0.000 0.000 0.233 48 S C 2.119 176.742 174.600 0.038 0.000 1.030 48 S CA 1.075 59.252 58.200 -0.038 0.000 1.003 48 S CB -0.103 63.103 63.200 0.011 0.000 0.813 48 S HN 0.545 nan 8.310 nan 0.000 0.477 49 A N 1.896 124.721 122.820 0.009 0.000 1.933 49 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 49 A C 2.410 179.999 177.584 0.009 0.000 1.175 49 A CA 1.938 53.972 52.037 -0.005 0.000 0.628 49 A CB -1.203 17.765 19.000 -0.053 0.000 0.814 49 A HN 0.830 nan 8.150 nan 0.000 0.444 50 T N -3.753 110.806 114.554 0.008 0.000 3.092 50 T HA 0.517 4.867 4.350 -0.000 0.000 0.258 50 T C -0.049 174.663 174.700 0.021 0.000 1.031 50 T CA -0.359 61.746 62.100 0.008 0.000 0.925 50 T CB -0.088 68.781 68.868 0.001 0.000 1.036 50 T HN -0.021 nan 8.240 nan 0.000 0.544 51 L N 4.061 125.308 121.223 0.039 0.000 2.309 51 L HA 0.530 4.870 4.340 -0.000 0.000 0.282 51 L C 0.126 177.057 176.870 0.102 0.000 1.036 51 L CA -1.000 53.880 54.840 0.067 0.000 0.806 51 L CB 1.292 43.390 42.059 0.066 0.000 1.220 51 L HN 0.404 nan 8.230 nan 0.000 0.429 52 N N 0.906 119.657 118.700 0.085 0.000 2.381 52 N HA 0.021 4.760 4.740 -0.000 0.000 0.254 52 N C 0.868 176.496 175.510 0.196 0.000 1.264 52 N CA 0.032 53.119 53.050 0.063 0.000 0.942 52 N CB 0.257 38.757 38.487 0.021 0.000 1.190 52 N HN 0.423 nan 8.380 nan 0.000 0.495 53 H N -0.771 118.364 119.070 0.108 0.000 2.422 53 H HA -0.074 4.482 4.556 -0.000 0.000 0.298 53 H C 0.632 175.999 175.328 0.066 0.000 1.098 53 H CA 1.325 57.420 56.048 0.079 0.000 1.315 53 H CB -0.223 29.539 29.762 -0.000 0.000 1.382 53 H HN 0.636 nan 8.280 nan 0.000 0.523 54 D N 0.529 121.032 120.400 0.173 0.000 2.097 54 D HA -0.105 4.534 4.640 -0.000 0.000 0.195 54 D C 2.120 178.498 176.300 0.131 0.000 0.989 54 D CA 1.035 55.099 54.000 0.106 0.000 0.827 54 D CB -0.059 40.782 40.800 0.069 0.000 0.966 54 D HN 0.520 nan 8.370 nan 0.000 0.456 55 E N -0.654 119.633 120.200 0.145 0.000 2.051 55 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 55 E C 1.986 178.710 176.600 0.208 0.000 0.991 55 E CA 0.794 57.277 56.400 0.140 0.000 0.799 55 E CB -0.197 29.567 29.700 0.107 0.000 0.748 55 E HN 0.513 nan 8.360 nan 0.000 0.449 56 H N 0.361 119.520 119.070 0.148 0.000 2.265 56 H HA -0.209 4.347 4.556 -0.000 0.000 0.293 56 H C 2.117 177.587 175.328 0.237 0.000 1.089 56 H CA 1.623 57.787 56.048 0.193 0.000 1.244 56 H CB 0.005 29.927 29.762 0.267 0.000 1.355 56 H HN 0.198 nan 8.280 nan 0.000 0.485 57 A N 0.690 123.757 122.820 0.412 0.000 1.908 57 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 57 A C 2.071 179.814 177.584 0.264 0.000 1.181 57 A CA 1.991 54.222 52.037 0.323 0.000 0.627 57 A CB -0.540 18.465 19.000 0.009 0.000 0.818 57 A HN 0.587 nan 8.150 nan 0.000 0.445 58 D N -0.321 120.187 120.400 0.179 0.000 2.123 58 D HA -0.116 4.524 4.640 -0.000 0.000 0.196 58 D C 2.070 178.446 176.300 0.127 0.000 0.992 58 D CA 1.481 55.557 54.000 0.127 0.000 0.833 58 D CB -0.527 40.329 40.800 0.094 0.000 0.954 58 D HN 0.220 nan 8.370 nan 0.000 0.455 59 V N 0.618 120.615 119.914 0.139 0.000 2.295 59 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 59 V C 2.674 178.828 176.094 0.100 0.000 1.049 59 V CA 1.074 63.433 62.300 0.097 0.000 1.024 59 V CB -0.466 31.397 31.823 0.067 0.000 0.648 59 V HN 0.057 nan 8.190 nan 0.000 0.447 60 V N -0.481 119.528 119.914 0.158 0.000 2.287 60 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 60 V C 2.519 178.684 176.094 0.117 0.000 1.053 60 V CA 2.067 64.438 62.300 0.118 0.000 1.027 60 V CB -0.645 31.262 31.823 0.139 0.000 0.646 60 V HN 0.413 nan 8.190 nan 0.000 0.447 61 M N -1.199 118.498 119.600 0.162 0.000 2.175 61 M HA -0.156 4.324 4.480 -0.000 0.000 0.264 61 M C 2.153 178.499 176.300 0.077 0.000 1.063 61 M CA 1.799 57.172 55.300 0.121 0.000 1.119 61 M CB -1.170 31.499 32.600 0.116 0.000 1.377 61 M HN 0.389 nan 8.290 nan 0.000 0.415 62 M N -0.293 119.350 119.600 0.072 0.000 2.117 62 M HA -0.181 4.299 4.480 -0.000 0.000 0.262 62 M C 1.830 178.155 176.300 0.041 0.000 1.065 62 M CA 1.612 56.942 55.300 0.051 0.000 1.114 62 M CB -0.182 32.447 32.600 0.049 0.000 1.361 62 M HN 0.217 nan 8.290 nan 0.000 0.408 63 T N 1.468 116.046 114.554 0.040 0.000 2.708 63 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 63 T C 1.723 176.435 174.700 0.020 0.000 1.037 63 T CA 1.497 63.612 62.100 0.025 0.000 1.146 63 T CB -0.393 68.482 68.868 0.012 0.000 0.865 63 T HN 0.378 nan 8.240 nan 0.000 0.435 64 L N 0.796 122.034 121.223 0.026 0.000 2.046 64 L HA -0.141 4.198 4.340 -0.000 0.000 0.208 64 L C 2.593 179.476 176.870 0.022 0.000 1.077 64 L CA 1.475 56.329 54.840 0.022 0.000 0.747 64 L CB -0.486 41.595 42.059 0.036 0.000 0.896 64 L HN 0.238 nan 8.230 nan 0.000 0.432 65 D N 0.141 120.559 120.400 0.029 0.000 2.084 65 D HA -0.189 4.451 4.640 -0.000 0.000 0.194 65 D C 2.268 178.580 176.300 0.020 0.000 0.990 65 D CA 1.450 55.465 54.000 0.025 0.000 0.826 65 D CB -0.071 40.746 40.800 0.029 0.000 0.971 65 D HN 0.166 nan 8.370 nan 0.000 0.453 66 L N 0.094 121.330 121.223 0.022 0.000 2.046 66 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 66 L C 2.648 179.529 176.870 0.019 0.000 1.077 66 L CA 1.200 56.053 54.840 0.021 0.000 0.747 66 L CB -0.548 41.526 42.059 0.026 0.000 0.896 66 L HN 0.071 nan 8.230 nan 0.000 0.432 67 A N -0.774 122.056 122.820 0.016 0.000 1.940 67 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 67 A C 1.233 178.820 177.584 0.005 0.000 1.176 67 A CA 1.552 53.595 52.037 0.010 0.000 0.631 67 A CB -0.465 18.536 19.000 0.001 0.000 0.814 67 A HN 0.572 nan 8.150 nan 0.000 0.446 68 D N -3.315 117.088 120.400 0.006 0.000 2.723 68 D HA -0.120 4.520 4.640 -0.000 0.000 0.236 68 D C 0.907 177.206 176.300 -0.001 0.000 1.138 68 D CA 1.943 55.946 54.000 0.004 0.000 0.676 68 D CB -1.585 39.218 40.800 0.006 0.000 1.069 68 D HN 1.518 nan 8.370 nan 0.000 0.430 69 G N -0.521 108.275 108.800 -0.006 0.000 2.184 69 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.264 69 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.264 69 G C 1.187 176.076 174.900 -0.019 0.000 0.975 69 G CA 0.701 45.793 45.100 -0.013 0.000 0.642 69 G HN 0.573 nan 8.290 nan 0.000 0.536 70 R N -0.647 119.844 120.500 -0.015 0.000 2.240 70 R HA 0.505 4.845 4.340 -0.000 0.000 0.203 70 R C 1.003 177.287 176.300 -0.027 0.000 1.011 70 R CA 1.066 57.155 56.100 -0.018 0.000 1.007 70 R CB 0.570 30.864 30.300 -0.010 0.000 0.911 70 R HN 0.552 nan 8.270 nan 0.000 0.468 71 I N 0.890 121.441 120.570 -0.031 0.000 2.680 71 I HA 0.308 4.478 4.170 -0.000 0.000 0.291 71 I C -2.757 173.324 176.117 -0.060 0.000 1.244 71 I CA -2.819 58.453 61.300 -0.047 0.000 1.042 71 I CB 2.514 40.495 38.000 -0.032 0.000 1.277 71 I HN -0.182 nan 8.210 nan 0.000 0.423 72 P HA 0.197 nan 4.420 nan 0.000 0.268 72 P C -1.256 175.989 177.300 -0.092 0.000 1.205 72 P CA -0.168 62.868 63.100 -0.107 0.000 0.771 72 P CB 0.781 32.372 31.700 -0.181 0.000 0.858 73 V N 4.610 124.482 119.914 -0.069 0.000 2.495 73 V HA 0.398 4.518 4.120 -0.000 0.000 0.298 73 V C 0.237 176.302 176.094 -0.050 0.000 1.031 73 V CA -0.476 61.788 62.300 -0.061 0.000 0.871 73 V CB 1.503 33.297 31.823 -0.048 0.000 0.988 73 V HN 0.392 nan 8.190 nan 0.000 0.432 74 I N 3.786 124.326 120.570 -0.051 0.000 2.378 74 I HA 0.675 4.845 4.170 -0.000 0.000 0.291 74 I C 0.452 176.510 176.117 -0.099 0.000 0.992 74 I CA -0.459 60.823 61.300 -0.030 0.000 1.154 74 I CB 1.833 39.849 38.000 0.026 0.000 1.315 74 I HN 0.691 nan 8.210 nan 0.000 0.448 75 A N 4.732 127.451 122.820 -0.169 0.000 2.301 75 A HA 0.663 4.983 4.320 -0.000 0.000 0.298 75 A C 0.443 177.946 177.584 -0.135 0.000 1.185 75 A CA -0.451 51.418 52.037 -0.280 0.000 0.830 75 A CB 0.543 19.087 19.000 -0.760 0.000 1.112 75 A HN 0.842 nan 8.150 nan 0.000 0.508 76 G N 1.004 109.788 108.800 -0.028 0.000 2.343 76 G HA2 0.409 4.369 3.960 -0.000 0.000 0.254 76 G HA3 0.409 4.369 3.960 -0.000 0.000 0.254 76 G C 0.630 175.661 174.900 0.218 0.000 1.277 76 G CA 0.585 45.744 45.100 0.099 0.000 0.909 76 G HN 1.259 nan 8.290 nan 0.000 0.502 77 T N -0.284 114.387 114.554 0.194 0.000 3.275 77 T HA 0.372 4.722 4.350 -0.000 0.000 0.298 77 T C 0.938 175.777 174.700 0.232 0.000 0.988 77 T CA 0.194 62.411 62.100 0.194 0.000 0.936 77 T CB 0.456 69.409 68.868 0.141 0.000 1.159 77 T HN 0.718 nan 8.240 nan 0.000 0.519 78 G N 0.777 109.761 108.800 0.305 0.000 2.467 78 G HA2 0.624 4.584 3.960 -0.000 0.000 0.257 78 G HA3 0.624 4.584 3.960 -0.000 0.000 0.257 78 G C -0.382 174.728 174.900 0.350 0.000 1.227 78 G CA -0.145 45.163 45.100 0.347 0.000 0.835 78 G HN 0.859 nan 8.290 nan 0.000 0.556 79 A N 1.595 124.581 122.820 0.277 0.000 2.594 79 A HA 0.573 4.893 4.320 -0.000 0.000 0.295 79 A C 0.477 178.009 177.584 -0.086 0.000 1.071 79 A CA -0.599 51.541 52.037 0.172 0.000 0.685 79 A CB 1.344 20.461 19.000 0.195 0.000 1.285 79 A HN 0.749 nan 8.150 nan 0.000 0.405 80 N N 0.489 118.949 118.700 -0.399 0.000 2.398 80 N HA 0.278 5.017 4.740 -0.000 0.000 0.188 80 N C 0.151 175.522 175.510 -0.232 0.000 1.122 80 N CA 0.803 53.541 53.050 -0.520 0.000 0.866 80 N CB 0.332 38.340 38.487 -0.799 0.000 0.970 80 N HN 0.937 nan 8.380 nan 0.000 0.462 81 A N -0.430 122.352 122.820 -0.063 0.000 2.319 81 A HA 0.550 4.870 4.320 -0.000 0.000 0.310 81 A C 0.912 178.559 177.584 0.105 0.000 1.152 81 A CA -0.620 51.423 52.037 0.011 0.000 0.783 81 A CB 0.869 19.881 19.000 0.019 0.000 1.184 81 A HN 0.116 nan 8.150 nan 0.000 0.474 82 T N 2.078 116.715 114.554 0.138 0.000 2.684 82 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 82 T C 2.277 176.972 174.700 -0.008 0.000 1.036 82 T CA 2.334 64.483 62.100 0.082 0.000 1.148 82 T CB -0.240 68.672 68.868 0.072 0.000 0.863 82 T HN 0.945 nan 8.240 nan 0.000 0.436 83 A N 1.240 124.063 122.820 0.005 0.000 1.908 83 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 83 A C 2.360 179.945 177.584 0.001 0.000 1.181 83 A CA 2.165 54.195 52.037 -0.011 0.000 0.627 83 A CB -0.876 18.119 19.000 -0.007 0.000 0.818 83 A HN 0.458 nan 8.150 nan 0.000 0.445 84 E N -0.486 119.737 120.200 0.038 0.000 2.072 84 E HA -0.053 4.297 4.350 -0.000 0.000 0.191 84 E C 2.377 179.008 176.600 0.052 0.000 0.985 84 E CA 1.444 57.892 56.400 0.079 0.000 0.801 84 E CB -0.699 29.084 29.700 0.139 0.000 0.750 84 E HN 0.804 nan 8.360 nan 0.000 0.452 85 A N 0.513 123.363 122.820 0.050 0.000 1.883 85 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 85 A C 2.367 179.939 177.584 -0.019 0.000 1.186 85 A CA 1.794 53.847 52.037 0.025 0.000 0.624 85 A CB -0.721 18.269 19.000 -0.016 0.000 0.822 85 A HN 0.544 nan 8.150 nan 0.000 0.444 86 I N 0.564 121.109 120.570 -0.042 0.000 2.142 86 I HA -0.280 3.890 4.170 -0.000 0.000 0.240 86 I C 2.945 179.035 176.117 -0.045 0.000 1.078 86 I CA 1.804 63.084 61.300 -0.034 0.000 1.343 86 I CB -0.275 37.696 38.000 -0.048 0.000 1.046 86 I HN 0.532 nan 8.210 nan 0.000 0.405 87 S N 0.862 116.527 115.700 -0.059 0.000 2.402 87 S HA -0.153 4.316 4.470 -0.000 0.000 0.229 87 S C 1.980 176.493 174.600 -0.144 0.000 1.021 87 S CA 0.669 58.819 58.200 -0.083 0.000 0.974 87 S CB -0.716 62.448 63.200 -0.059 0.000 0.800 87 S HN 0.337 nan 8.310 nan 0.000 0.484 88 L N 2.495 123.611 121.223 -0.179 0.000 2.083 88 L HA -0.014 4.326 4.340 -0.000 0.000 0.209 88 L C 2.379 179.164 176.870 -0.142 0.000 1.083 88 L CA 2.107 56.766 54.840 -0.303 0.000 0.752 88 L CB -1.533 40.307 42.059 -0.364 0.000 0.899 88 L HN 0.321 nan 8.230 nan 0.000 0.433 89 T N -0.706 113.843 114.554 -0.008 0.000 2.788 89 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 89 T C 1.784 176.507 174.700 0.037 0.000 1.044 89 T CA 1.325 63.487 62.100 0.103 0.000 1.139 89 T CB -0.164 68.749 68.868 0.075 0.000 0.867 89 T HN 0.380 nan 8.240 nan 0.000 0.454 90 Q N 1.062 120.829 119.800 -0.055 0.000 2.170 90 Q HA 0.039 4.379 4.340 -0.000 0.000 0.203 90 Q C 2.322 178.228 176.000 -0.156 0.000 0.976 90 Q CA 1.013 56.773 55.803 -0.073 0.000 0.858 90 Q CB -0.405 28.287 28.738 -0.076 0.000 0.907 90 Q HN 0.511 nan 8.270 nan 0.000 0.433 91 R N -0.504 119.795 120.500 -0.334 0.000 2.200 91 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 91 R C 1.017 176.962 176.300 -0.592 0.000 1.127 91 R CA 0.993 56.756 56.100 -0.562 0.000 0.989 91 R CB -0.073 29.662 30.300 -0.942 0.000 0.869 91 R HN 0.205 nan 8.270 nan 0.000 0.459 92 F N -0.161 119.764 119.950 -0.041 0.000 2.678 92 F HA 0.194 4.721 4.527 -0.000 0.000 0.305 92 F C 0.221 176.018 175.800 -0.005 0.000 1.090 92 F CA -0.894 57.095 58.000 -0.018 0.000 1.272 92 F CB -0.081 38.909 39.000 -0.016 0.000 1.060 92 F HN -0.238 nan 8.300 nan 0.000 0.576 93 N N 1.454 120.216 118.700 0.105 0.000 2.412 93 N HA 0.150 4.890 4.740 -0.000 0.000 0.258 93 N C 0.844 176.389 175.510 0.059 0.000 1.236 93 N CA 1.303 54.396 53.050 0.071 0.000 0.882 93 N CB -0.182 38.325 38.487 0.033 0.000 1.066 93 N HN 0.477 nan 8.380 nan 0.000 0.465 94 D N -0.638 119.798 120.400 0.060 0.000 2.882 94 D HA -0.241 4.399 4.640 -0.000 0.000 0.229 94 D C 1.106 177.440 176.300 0.057 0.000 1.167 94 D CA 1.480 55.509 54.000 0.048 0.000 0.759 94 D CB -2.016 38.802 40.800 0.031 0.000 1.088 94 D HN 0.569 nan 8.370 nan 0.000 0.425 95 S N -2.867 112.887 115.700 0.089 0.000 2.446 95 S HA 0.411 4.881 4.470 -0.000 0.000 0.225 95 S C 2.437 177.084 174.600 0.080 0.000 1.016 95 S CA 1.432 59.696 58.200 0.105 0.000 0.943 95 S CB 0.611 63.932 63.200 0.202 0.000 0.786 95 S HN 2.339 nan 8.310 nan 0.000 0.508 96 G N 1.555 110.394 108.800 0.066 0.000 2.231 96 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.206 96 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.206 96 G C 0.148 175.068 174.900 0.032 0.000 0.996 96 G CA -0.271 44.855 45.100 0.042 0.000 0.645 96 G HN 0.949 nan 8.290 nan 0.000 0.498 97 I N 0.191 120.785 120.570 0.040 0.000 2.993 97 I HA 0.481 4.650 4.170 -0.000 0.000 0.286 97 I C 1.839 177.977 176.117 0.036 0.000 1.215 97 I CA -0.118 61.191 61.300 0.014 0.000 1.393 97 I CB 0.998 38.982 38.000 -0.028 0.000 1.371 97 I HN 0.341 nan 8.210 nan 0.000 0.602 98 V N 1.105 121.045 119.914 0.044 0.000 3.590 98 V HA 0.639 4.759 4.120 -0.000 0.000 0.265 98 V C 0.789 177.030 176.094 0.244 0.000 1.239 98 V CA 0.694 63.056 62.300 0.103 0.000 1.117 98 V CB -0.942 30.881 31.823 0.001 0.000 0.818 98 V HN 1.220 nan 8.190 nan 0.000 0.451 99 G N -1.617 107.286 108.800 0.171 0.000 2.349 99 G HA2 0.463 4.422 3.960 -0.000 0.000 0.294 99 G HA3 0.463 4.422 3.960 -0.000 0.000 0.294 99 G C -1.637 173.278 174.900 0.025 0.000 1.380 99 G CA 0.029 45.197 45.100 0.113 0.000 0.811 99 G HN 0.275 nan 8.290 nan 0.000 0.519 100 C N -0.468 118.817 119.300 -0.024 0.000 2.507 100 C HA 0.775 5.235 4.460 -0.000 0.000 0.319 100 C C -0.281 174.692 174.990 -0.028 0.000 1.208 100 C CA -0.653 58.349 59.018 -0.027 0.000 1.619 100 C CB 0.891 28.637 27.740 0.009 0.000 2.230 100 C HN 0.790 nan 8.230 nan 0.000 0.492 101 L N 2.593 123.813 121.223 -0.006 0.000 2.280 101 L HA 0.635 4.975 4.340 -0.000 0.000 0.287 101 L C 0.112 177.061 176.870 0.132 0.000 1.023 101 L CA 0.595 55.442 54.840 0.012 0.000 0.819 101 L CB 1.149 43.173 42.059 -0.057 0.000 1.212 101 L HN 0.820 nan 8.230 nan 0.000 0.420 102 T N 4.803 119.477 114.554 0.199 0.000 2.847 102 T HA 0.421 4.771 4.350 -0.000 0.000 0.291 102 T C -0.790 174.208 174.700 0.496 0.000 0.998 102 T CA -0.372 61.937 62.100 0.349 0.000 0.967 102 T CB 0.850 69.932 68.868 0.357 0.000 0.954 102 T HN 0.451 nan 8.240 nan 0.000 0.441 103 V N 6.101 126.315 119.914 0.500 0.000 2.881 103 V HA 0.502 4.622 4.120 -0.000 0.000 0.303 103 V C 0.960 177.324 176.094 0.450 0.000 1.070 103 V CA -0.098 62.431 62.300 0.382 0.000 1.074 103 V CB 1.259 33.215 31.823 0.222 0.000 1.012 103 V HN 1.120 nan 8.190 nan 0.000 0.482 104 T N 5.294 120.066 114.554 0.363 0.000 2.908 104 T HA 0.169 4.519 4.350 -0.000 0.000 0.301 104 T C -2.511 172.190 174.700 0.002 0.000 1.019 104 T CA -0.917 61.327 62.100 0.239 0.000 1.152 104 T CB 0.364 69.332 68.868 0.167 0.000 0.966 104 T HN 0.624 nan 8.240 nan 0.000 0.540 105 P HA 0.034 nan 4.420 nan 0.000 0.259 105 P C -0.586 176.587 177.300 -0.211 0.000 1.163 105 P CA 0.204 63.051 63.100 -0.423 0.000 0.760 105 P CB -0.196 31.161 31.700 -0.572 0.000 0.762 106 Y N 2.341 122.646 120.300 0.007 0.000 2.376 106 Y HA 0.432 4.981 4.550 -0.000 0.000 0.325 106 Y C 1.374 177.368 175.900 0.157 0.000 1.199 106 Y CA -1.162 56.979 58.100 0.069 0.000 1.206 106 Y CB 0.262 38.774 38.460 0.087 0.000 1.229 106 Y HN 0.503 nan 8.280 nan 0.000 0.480 107 Y N 1.202 121.594 120.300 0.152 0.000 2.865 107 Y HA -0.425 4.125 4.550 -0.000 0.000 0.480 107 Y C 1.139 177.049 175.900 0.017 0.000 1.252 107 Y CA 2.139 60.297 58.100 0.096 0.000 2.596 107 Y CB -1.603 36.951 38.460 0.157 0.000 0.917 107 Y HN 0.818 nan 8.280 nan 0.000 0.522 108 N N 1.286 119.928 118.700 -0.096 0.000 2.353 108 N HA 0.086 4.825 4.740 -0.000 0.000 0.185 108 N C -0.035 175.391 175.510 -0.140 0.000 1.098 108 N CA 0.934 53.872 53.050 -0.187 0.000 0.872 108 N CB -0.210 38.196 38.487 -0.135 0.000 0.970 108 N HN 0.529 nan 8.380 nan 0.000 0.467 109 R N 0.265 120.707 120.500 -0.097 0.000 3.205 109 R HA -0.084 4.256 4.340 -0.000 0.000 0.249 109 R C -2.073 174.187 176.300 -0.068 0.000 0.937 109 R CA 0.441 56.500 56.100 -0.068 0.000 0.641 109 R CB -2.225 28.037 30.300 -0.064 0.000 1.114 109 R HN 0.471 nan 8.270 nan 0.000 0.451 110 P HA 0.032 nan 4.420 nan 0.000 0.272 110 P C 0.452 177.732 177.300 -0.032 0.000 1.230 110 P CA -0.163 62.895 63.100 -0.070 0.000 0.788 110 P CB 0.657 32.291 31.700 -0.111 0.000 0.949 111 S N 1.034 116.725 115.700 -0.016 0.000 2.617 111 S HA 0.016 4.486 4.470 -0.000 0.000 0.259 111 S C 1.382 176.000 174.600 0.030 0.000 1.301 111 S CA -0.421 57.782 58.200 0.005 0.000 0.984 111 S CB 0.267 63.471 63.200 0.006 0.000 0.954 111 S HN 0.400 nan 8.310 nan 0.000 0.572 112 Q N 0.432 120.256 119.800 0.041 0.000 2.096 112 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 112 Q C 2.070 178.132 176.000 0.104 0.000 0.982 112 Q CA 2.016 57.861 55.803 0.071 0.000 0.850 112 Q CB -0.764 28.002 28.738 0.047 0.000 0.901 112 Q HN 0.938 nan 8.270 nan 0.000 0.422 113 E N 0.247 120.492 120.200 0.075 0.000 2.077 113 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 113 E C 1.962 178.650 176.600 0.146 0.000 0.989 113 E CA 1.533 57.998 56.400 0.108 0.000 0.800 113 E CB -0.706 29.029 29.700 0.059 0.000 0.746 113 E HN 0.376 nan 8.360 nan 0.000 0.452 114 G N 0.650 109.498 108.800 0.080 0.000 2.418 114 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 114 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 114 G C 1.612 176.539 174.900 0.046 0.000 1.158 114 G CA 0.951 46.078 45.100 0.046 0.000 0.771 114 G HN 0.309 nan 8.290 nan 0.000 0.545 115 L N -0.991 120.273 121.223 0.068 0.000 2.046 115 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 115 L C 2.579 179.596 176.870 0.246 0.000 1.077 115 L CA 1.317 56.216 54.840 0.098 0.000 0.747 115 L CB -0.535 41.644 42.059 0.200 0.000 0.896 115 L HN 0.296 nan 8.230 nan 0.000 0.432 116 Y N 0.930 121.322 120.300 0.153 0.000 2.097 116 Y HA -0.303 4.247 4.550 -0.000 0.000 0.282 116 Y C 2.804 178.782 175.900 0.131 0.000 1.152 116 Y CA 1.673 59.870 58.100 0.161 0.000 1.136 116 Y CB -0.178 38.339 38.460 0.094 0.000 0.975 116 Y HN 0.161 nan 8.280 nan 0.000 0.498 117 Q N -0.893 118.938 119.800 0.052 0.000 2.119 117 Q HA -0.226 4.114 4.340 -0.000 0.000 0.201 117 Q C 2.167 178.123 176.000 -0.073 0.000 0.972 117 Q CA 1.912 57.683 55.803 -0.054 0.000 0.847 117 Q CB -0.844 27.927 28.738 0.055 0.000 0.903 117 Q HN 0.699 nan 8.270 nan 0.000 0.433 118 H N 0.135 119.104 119.070 -0.167 0.000 2.267 118 H HA -0.150 4.406 4.556 -0.000 0.000 0.297 118 H C 1.576 176.748 175.328 -0.260 0.000 1.080 118 H CA 2.030 57.913 56.048 -0.276 0.000 1.278 118 H CB -0.261 29.214 29.762 -0.479 0.000 1.365 118 H HN 0.119 nan 8.280 nan 0.000 0.489 119 F N 0.740 120.665 119.950 -0.041 0.000 2.259 119 F HA 0.004 4.531 4.527 -0.000 0.000 0.298 119 F C 2.647 178.344 175.800 -0.172 0.000 1.088 119 F CA 1.249 59.187 58.000 -0.103 0.000 1.358 119 F CB -0.419 38.589 39.000 0.014 0.000 1.040 119 F HN 0.181 nan 8.300 nan 0.000 0.505 120 K N 0.502 120.838 120.400 -0.107 0.000 2.057 120 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 120 K C 2.283 178.792 176.600 -0.152 0.000 1.049 120 K CA 1.204 57.359 56.287 -0.220 0.000 0.931 120 K CB -0.268 31.935 32.500 -0.495 0.000 0.714 120 K HN 0.189 nan 8.250 nan 0.000 0.440 121 A N 1.284 124.024 122.820 -0.134 0.000 1.902 121 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 121 A C 2.073 179.645 177.584 -0.019 0.000 1.181 121 A CA 1.393 53.393 52.037 -0.062 0.000 0.623 121 A CB -0.536 18.443 19.000 -0.035 0.000 0.818 121 A HN 0.325 nan 8.150 nan 0.000 0.443 122 I N -0.135 120.386 120.570 -0.081 0.000 2.163 122 I HA -0.298 3.871 4.170 -0.000 0.000 0.243 122 I C 2.954 179.065 176.117 -0.009 0.000 1.085 122 I CA 1.223 62.499 61.300 -0.041 0.000 1.347 122 I CB -0.315 37.637 38.000 -0.081 0.000 1.044 122 I HN 0.344 nan 8.210 nan 0.000 0.408 123 A N -0.130 122.676 122.820 -0.024 0.000 1.972 123 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 123 A C 2.263 179.792 177.584 -0.093 0.000 1.169 123 A CA 1.465 53.480 52.037 -0.036 0.000 0.635 123 A CB -0.440 18.543 19.000 -0.028 0.000 0.810 123 A HN 0.335 nan 8.150 nan 0.000 0.446 124 E N 0.178 120.267 120.200 -0.185 0.000 2.085 124 E HA -0.160 4.189 4.350 -0.000 0.000 0.194 124 E C 0.677 177.023 176.600 -0.423 0.000 0.994 124 E CA 1.024 57.206 56.400 -0.364 0.000 0.801 124 E CB -0.301 29.035 29.700 -0.605 0.000 0.743 124 E HN 0.735 nan 8.360 nan 0.000 0.453 125 H N -1.023 118.032 119.070 -0.025 0.000 2.550 125 H HA 0.261 4.817 4.556 -0.000 0.000 0.304 125 H C -0.065 175.256 175.328 -0.012 0.000 1.086 125 H CA 0.189 56.225 56.048 -0.020 0.000 1.089 125 H CB 0.268 30.013 29.762 -0.029 0.000 1.528 125 H HN -0.048 nan 8.280 nan 0.000 0.539 126 T N -0.669 113.909 114.554 0.039 0.000 2.840 126 T HA 0.128 4.478 4.350 -0.000 0.000 0.317 126 T C -0.117 174.590 174.700 0.013 0.000 1.401 126 T CA -0.597 61.526 62.100 0.037 0.000 1.028 126 T CB 1.709 70.605 68.868 0.046 0.000 1.317 126 T HN -0.006 nan 8.240 nan 0.000 0.495 127 D N 1.320 121.732 120.400 0.020 0.000 2.367 127 D HA 0.157 4.797 4.640 -0.000 0.000 0.207 127 D C 0.506 176.815 176.300 0.016 0.000 1.034 127 D CA 0.041 54.050 54.000 0.014 0.000 0.861 127 D CB 0.261 41.072 40.800 0.018 0.000 0.943 127 D HN 0.187 nan 8.370 nan 0.000 0.515 128 L N 2.236 123.474 121.223 0.024 0.000 2.453 128 L HA 0.184 4.524 4.340 -0.000 0.000 0.272 128 L C -2.018 174.846 176.870 -0.010 0.000 1.182 128 L CA -1.818 53.037 54.840 0.026 0.000 0.858 128 L CB -0.137 41.947 42.059 0.043 0.000 1.120 128 L HN -0.238 nan 8.230 nan 0.000 0.474 129 P HA 0.025 nan 4.420 nan 0.000 0.264 129 P C -0.863 176.337 177.300 -0.167 0.000 1.183 129 P CA 0.012 63.030 63.100 -0.137 0.000 0.763 129 P CB 0.410 31.969 31.700 -0.234 0.000 0.807 130 Q N 2.683 122.377 119.800 -0.177 0.000 2.322 130 Q HA 0.464 4.803 4.340 -0.000 0.000 0.265 130 Q C -0.299 175.565 176.000 -0.226 0.000 0.985 130 Q CA -0.402 55.317 55.803 -0.141 0.000 0.849 130 Q CB 1.804 30.505 28.738 -0.061 0.000 1.274 130 Q HN 0.457 nan 8.270 nan 0.000 0.449 131 I N 3.659 124.101 120.570 -0.213 0.000 2.330 131 I HA 0.251 4.421 4.170 -0.000 0.000 0.289 131 I C 0.122 176.154 176.117 -0.142 0.000 1.001 131 I CA -0.531 60.630 61.300 -0.231 0.000 1.193 131 I CB 0.907 38.767 38.000 -0.233 0.000 1.345 131 I HN 0.315 nan 8.210 nan 0.000 0.461 132 L N 6.113 127.225 121.223 -0.186 0.000 2.467 132 L HA 0.158 4.497 4.340 -0.000 0.000 0.270 132 L C -0.714 176.167 176.870 0.018 0.000 1.205 132 L CA -0.053 54.645 54.840 -0.237 0.000 0.828 132 L CB 0.140 41.989 42.059 -0.349 0.000 1.101 132 L HN 0.472 nan 8.230 nan 0.000 0.479 133 Y N 2.495 122.754 120.300 -0.069 0.000 2.315 133 Y HA 0.388 4.938 4.550 0.000 0.000 0.324 133 Y C -1.034 174.913 175.900 0.078 0.000 1.062 133 Y CA -1.750 56.360 58.100 0.018 0.000 1.159 133 Y CB 1.283 39.771 38.460 0.046 0.000 1.145 133 Y HN 0.559 nan 8.280 nan 0.000 0.442 134 N N 4.167 122.939 118.700 0.120 0.000 2.417 134 N HA 0.561 5.301 4.740 -0.000 0.000 0.274 134 N C -1.874 173.591 175.510 -0.074 0.000 0.987 134 N CA -0.282 52.765 53.050 -0.006 0.000 0.912 134 N CB 1.733 40.267 38.487 0.078 0.000 1.177 134 N HN 0.452 nan 8.380 nan 0.000 0.490 135 V N 6.853 126.665 119.914 -0.169 0.000 2.811 135 V HA 0.374 4.494 4.120 -0.000 0.000 0.266 135 V C -2.111 173.982 176.094 -0.003 0.000 0.872 135 V CA -1.347 60.888 62.300 -0.109 0.000 0.992 135 V CB 1.456 33.118 31.823 -0.269 0.000 1.016 135 V HN 0.616 nan 8.190 nan 0.000 0.496 136 P HA -0.136 nan 4.420 nan 0.000 0.217 136 P C 1.801 179.147 177.300 0.077 0.000 1.148 136 P CA 2.109 65.241 63.100 0.053 0.000 0.828 136 P CB 0.185 31.911 31.700 0.044 0.000 0.783 137 S N -2.267 113.495 115.700 0.103 0.000 2.447 137 S HA -0.174 4.296 4.470 -0.000 0.000 0.233 137 S C 1.788 176.427 174.600 0.064 0.000 1.006 137 S CA 0.952 59.204 58.200 0.087 0.000 0.957 137 S CB -1.331 61.926 63.200 0.094 0.000 0.773 137 S HN 0.334 nan 8.310 nan 0.000 0.507 138 H N 0.935 120.009 119.070 0.006 0.000 2.516 138 H HA 0.091 4.647 4.556 -0.000 0.000 0.284 138 H C 2.453 177.801 175.328 0.033 0.000 0.999 138 H CA 1.580 57.633 56.048 0.008 0.000 1.303 138 H CB 0.181 29.935 29.762 -0.012 0.000 1.452 138 H HN 0.708 nan 8.280 nan 0.000 0.530 139 T N -3.069 111.586 114.554 0.168 0.000 3.040 139 T HA 0.193 4.543 4.350 -0.000 0.000 0.252 139 T C 1.790 176.576 174.700 0.143 0.000 1.064 139 T CA 0.797 63.005 62.100 0.180 0.000 1.110 139 T CB 0.317 69.267 68.868 0.137 0.000 0.921 139 T HN 0.439 nan 8.240 nan 0.000 0.480 140 G N 1.056 109.913 108.800 0.095 0.000 2.143 140 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.249 140 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.249 140 G C 0.329 175.253 174.900 0.040 0.000 0.981 140 G CA 0.332 45.469 45.100 0.062 0.000 0.665 140 G HN 1.541 nan 8.290 nan 0.000 0.528 141 C N -1.296 118.031 119.300 0.045 0.000 3.173 141 C HA 0.845 5.305 4.460 -0.000 0.000 0.310 141 C C -1.116 173.899 174.990 0.041 0.000 1.306 141 C CA -0.732 58.306 59.018 0.032 0.000 1.426 141 C CB 2.337 30.088 27.740 0.018 0.000 1.800 141 C HN 0.405 nan 8.230 nan 0.000 0.470 142 D N 1.980 122.406 120.400 0.043 0.000 2.473 142 D HA 0.389 5.029 4.640 -0.000 0.000 0.253 142 D C -0.950 175.389 176.300 0.065 0.000 1.233 142 D CA -0.149 53.881 54.000 0.050 0.000 0.908 142 D CB 1.498 42.322 40.800 0.040 0.000 1.170 142 D HN 0.751 nan 8.370 nan 0.000 0.558 143 L N 5.194 126.470 121.223 0.088 0.000 2.485 143 L HA 0.292 4.632 4.340 -0.000 0.000 0.279 143 L C -0.771 176.149 176.870 0.084 0.000 1.124 143 L CA 0.145 55.051 54.840 0.111 0.000 0.888 143 L CB -0.165 41.983 42.059 0.148 0.000 1.217 143 L HN 0.373 nan 8.230 nan 0.000 0.464 144 L N 7.307 128.572 121.223 0.070 0.000 2.439 144 L HA 0.324 4.664 4.340 -0.000 0.000 0.261 144 L C -1.125 175.771 176.870 0.042 0.000 1.153 144 L CA -1.692 53.177 54.840 0.049 0.000 0.808 144 L CB 0.192 42.271 42.059 0.033 0.000 1.126 144 L HN 0.426 nan 8.230 nan 0.000 0.460 145 P HA -0.224 nan 4.420 nan 0.000 0.216 145 P C 1.307 178.601 177.300 -0.010 0.000 1.153 145 P CA 1.162 64.269 63.100 0.011 0.000 0.858 145 P CB 0.204 31.906 31.700 0.002 0.000 0.789 146 E N -0.843 119.351 120.200 -0.010 0.000 2.070 146 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 146 E C 1.455 178.042 176.600 -0.021 0.000 1.004 146 E CA 2.060 58.446 56.400 -0.024 0.000 0.805 146 E CB -0.440 29.246 29.700 -0.022 0.000 0.744 146 E HN 0.165 nan 8.360 nan 0.000 0.451 147 T N 0.200 114.761 114.554 0.013 0.000 2.857 147 T HA -0.071 4.278 4.350 -0.000 0.000 0.266 147 T C 1.939 176.682 174.700 0.073 0.000 1.048 147 T CA 1.013 63.146 62.100 0.055 0.000 1.139 147 T CB -0.084 68.848 68.868 0.107 0.000 0.874 147 T HN 0.031 nan 8.240 nan 0.000 0.455 148 V N 1.777 121.714 119.914 0.037 0.000 2.332 148 V HA -0.145 3.975 4.120 -0.000 0.000 0.248 148 V C 2.883 178.904 176.094 -0.122 0.000 1.055 148 V CA 2.001 64.297 62.300 -0.005 0.000 1.038 148 V CB -1.452 30.377 31.823 0.010 0.000 0.651 148 V HN 0.590 nan 8.190 nan 0.000 0.450 149 G N -0.171 108.555 108.800 -0.123 0.000 2.446 149 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.217 149 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.217 149 G C 1.751 176.588 174.900 -0.105 0.000 1.168 149 G CA 0.889 45.894 45.100 -0.160 0.000 0.771 149 G HN 0.449 nan 8.290 nan 0.000 0.551 150 R N -0.297 120.181 120.500 -0.038 0.000 2.073 150 R HA 0.084 4.424 4.340 -0.000 0.000 0.234 150 R C 2.655 179.050 176.300 0.160 0.000 1.134 150 R CA 0.978 57.089 56.100 0.018 0.000 0.952 150 R CB -0.483 29.771 30.300 -0.076 0.000 0.850 150 R HN 0.323 nan 8.270 nan 0.000 0.433 151 L N 0.136 121.469 121.223 0.183 0.000 2.141 151 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 151 L C 2.530 179.440 176.870 0.067 0.000 1.094 151 L CA 0.857 55.801 54.840 0.172 0.000 0.763 151 L CB -0.428 41.721 42.059 0.151 0.000 0.908 151 L HN 0.244 nan 8.230 nan 0.000 0.437 152 A N -0.122 122.654 122.820 -0.074 0.000 2.125 152 A HA -0.169 4.150 4.320 -0.000 0.000 0.219 152 A C 2.194 179.756 177.584 -0.036 0.000 1.156 152 A CA 1.204 53.142 52.037 -0.165 0.000 0.671 152 A CB -0.290 18.239 19.000 -0.785 0.000 0.794 152 A HN 0.336 nan 8.150 nan 0.000 0.459 153 K N -0.200 120.192 120.400 -0.013 0.000 2.365 153 K HA 0.063 4.383 4.320 -0.000 0.000 0.199 153 K C -0.026 176.597 176.600 0.038 0.000 1.045 153 K CA 0.213 56.508 56.287 0.015 0.000 0.962 153 K CB -0.125 32.387 32.500 0.021 0.000 0.759 153 K HN 0.315 nan 8.250 nan 0.000 0.469 154 V N 2.217 122.162 119.914 0.052 0.000 2.521 154 V HA -0.090 4.030 4.120 -0.000 0.000 0.286 154 V C 1.546 177.659 176.094 0.031 0.000 1.034 154 V CA 0.169 62.489 62.300 0.034 0.000 1.045 154 V CB 1.276 33.110 31.823 0.018 0.000 0.974 154 V HN 0.135 nan 8.190 nan 0.000 0.480 155 K N 4.592 125.001 120.400 0.015 0.000 2.034 155 K HA -0.178 4.142 4.320 -0.000 0.000 0.214 155 K C 1.438 178.044 176.600 0.009 0.000 1.051 155 K CA 2.225 58.520 56.287 0.014 0.000 0.931 155 K CB -0.497 32.005 32.500 0.003 0.000 0.715 155 K HN 1.022 nan 8.250 nan 0.000 0.446 156 N N 0.048 118.745 118.700 -0.006 0.000 2.268 156 N HA 0.081 4.821 4.740 -0.000 0.000 0.204 156 N C 0.037 175.521 175.510 -0.043 0.000 1.124 156 N CA 0.000 53.033 53.050 -0.028 0.000 0.838 156 N CB -0.259 38.211 38.487 -0.028 0.000 0.994 156 N HN 0.420 nan 8.380 nan 0.000 0.489 157 I N 1.942 122.511 120.570 -0.002 0.000 2.291 157 I HA 0.179 4.348 4.170 -0.000 0.000 0.290 157 I C 1.063 177.218 176.117 0.062 0.000 1.050 157 I CA -0.537 60.770 61.300 0.013 0.000 1.245 157 I CB 0.710 38.750 38.000 0.067 0.000 1.405 157 I HN 0.056 nan 8.210 nan 0.000 0.478 158 I N 2.231 122.701 120.570 -0.166 0.000 4.139 158 I HA 0.617 4.786 4.170 -0.000 0.000 0.335 158 I C 0.717 176.311 176.117 -0.872 0.000 1.327 158 I CA -0.134 60.973 61.300 -0.321 0.000 1.112 158 I CB 0.566 38.343 38.000 -0.371 0.000 1.058 158 I HN 0.487 nan 8.210 nan 0.000 0.396 159 G N 1.041 109.204 108.800 -1.061 0.000 2.488 159 G HA2 0.600 4.560 3.960 -0.000 0.000 0.301 159 G HA3 0.600 4.560 3.960 -0.000 0.000 0.301 159 G C -2.157 172.363 174.900 -0.632 0.000 1.339 159 G CA -0.545 43.785 45.100 -1.283 0.000 0.803 159 G HN 0.140 nan 8.290 nan 0.000 0.482 160 I N -0.159 120.215 120.570 -0.327 0.000 2.607 160 I HA 0.558 4.728 4.170 -0.000 0.000 0.290 160 I C -0.744 175.375 176.117 0.003 0.000 1.129 160 I CA -0.933 60.343 61.300 -0.040 0.000 1.042 160 I CB 2.072 40.173 38.000 0.167 0.000 1.242 160 I HN 0.459 nan 8.210 nan 0.000 0.421 161 K N 6.581 126.986 120.400 0.009 0.000 2.263 161 K HA 0.220 4.540 4.320 -0.000 0.000 0.282 161 K C -0.633 176.031 176.600 0.107 0.000 1.089 161 K CA -0.336 55.945 56.287 -0.010 0.000 0.907 161 K CB 0.621 33.043 32.500 -0.131 0.000 1.148 161 K HN 0.429 nan 8.250 nan 0.000 0.470 162 E N 3.498 123.726 120.200 0.047 0.000 2.046 162 E HA 0.209 4.559 4.350 -0.000 0.000 0.279 162 E C -0.645 175.972 176.600 0.029 0.000 0.989 162 E CA -0.139 56.332 56.400 0.119 0.000 0.798 162 E CB 1.529 31.408 29.700 0.299 0.000 1.086 162 E HN 0.708 nan 8.360 nan 0.000 0.399 163 A N 3.033 125.904 122.820 0.084 0.000 2.535 163 A HA 0.047 4.367 4.320 -0.000 0.000 0.273 163 A C 1.550 179.152 177.584 0.030 0.000 1.267 163 A CA 0.306 52.369 52.037 0.043 0.000 0.940 163 A CB -0.186 18.895 19.000 0.135 0.000 1.101 163 A HN 0.539 nan 8.150 nan 0.000 0.521 164 T N -3.606 110.980 114.554 0.053 0.000 2.867 164 T HA 0.187 4.537 4.350 -0.000 0.000 0.268 164 T C 1.745 176.461 174.700 0.028 0.000 1.057 164 T CA 1.403 63.530 62.100 0.045 0.000 1.136 164 T CB -0.463 68.441 68.868 0.061 0.000 0.874 164 T HN 1.637 nan 8.240 nan 0.000 0.466 165 G N 1.597 110.418 108.800 0.035 0.000 2.162 165 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 165 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 165 G C 0.027 174.958 174.900 0.051 0.000 0.976 165 G CA 0.124 45.241 45.100 0.028 0.000 0.655 165 G HN 0.814 nan 8.290 nan 0.000 0.533 166 N N 0.585 119.324 118.700 0.066 0.000 2.469 166 N HA 0.450 5.190 4.740 -0.000 0.000 0.239 166 N C 1.546 177.095 175.510 0.065 0.000 1.053 166 N CA -0.469 52.612 53.050 0.052 0.000 0.937 166 N CB 0.523 39.035 38.487 0.041 0.000 1.163 166 N HN 0.204 nan 8.380 nan 0.000 0.509 167 L N 1.917 123.165 121.223 0.042 0.000 2.376 167 L HA -0.083 4.257 4.340 -0.000 0.000 0.219 167 L C 2.120 178.959 176.870 -0.053 0.000 1.133 167 L CA 1.011 55.856 54.840 0.008 0.000 0.816 167 L CB -0.449 41.605 42.059 -0.008 0.000 0.933 167 L HN 0.601 nan 8.230 nan 0.000 0.449 168 T N -3.361 111.175 114.554 -0.030 0.000 2.929 168 T HA -0.154 4.196 4.350 -0.000 0.000 0.271 168 T C 1.988 176.662 174.700 -0.044 0.000 1.085 168 T CA 0.510 62.586 62.100 -0.041 0.000 1.125 168 T CB -0.217 68.638 68.868 -0.022 0.000 0.874 168 T HN 0.189 nan 8.240 nan 0.000 0.494 169 R N 0.894 121.382 120.500 -0.020 0.000 2.148 169 R HA 0.074 4.414 4.340 -0.000 0.000 0.227 169 R C 2.493 178.761 176.300 -0.052 0.000 1.103 169 R CA 0.707 56.806 56.100 -0.001 0.000 0.983 169 R CB -1.275 29.066 30.300 0.068 0.000 0.874 169 R HN 0.430 nan 8.270 nan 0.000 0.451 170 V N 2.128 121.937 119.914 -0.176 0.000 2.231 170 V HA -0.269 3.850 4.120 -0.000 0.000 0.248 170 V C 1.944 177.935 176.094 -0.173 0.000 1.054 170 V CA 1.974 64.077 62.300 -0.328 0.000 1.015 170 V CB -0.435 31.028 31.823 -0.600 0.000 0.638 170 V HN 0.345 nan 8.190 nan 0.000 0.444 171 N N -0.790 117.827 118.700 -0.139 0.000 2.415 171 N HA -0.060 4.680 4.740 -0.000 0.000 0.176 171 N C 1.932 177.409 175.510 -0.055 0.000 1.042 171 N CA 0.596 53.592 53.050 -0.090 0.000 0.902 171 N CB -0.005 38.429 38.487 -0.088 0.000 0.986 171 N HN 0.598 nan 8.380 nan 0.000 0.447 172 Q N 0.696 120.467 119.800 -0.048 0.000 2.096 172 Q HA -0.052 4.287 4.340 -0.000 0.000 0.204 172 Q C 1.980 177.964 176.000 -0.026 0.000 0.982 172 Q CA 1.119 56.903 55.803 -0.031 0.000 0.850 172 Q CB 0.017 28.742 28.738 -0.020 0.000 0.901 172 Q HN 0.378 nan 8.270 nan 0.000 0.422 173 I N 0.454 121.015 120.570 -0.015 0.000 2.233 173 I HA -0.248 3.922 4.170 -0.000 0.000 0.243 173 I C 2.480 178.588 176.117 -0.014 0.000 1.093 173 I CA 0.958 62.256 61.300 -0.004 0.000 1.380 173 I CB -0.230 37.808 38.000 0.063 0.000 1.067 173 I HN 0.118 nan 8.210 nan 0.000 0.413 174 K N 1.498 121.900 120.400 0.004 0.000 2.113 174 K HA -0.256 4.064 4.320 -0.000 0.000 0.208 174 K C 1.964 178.562 176.600 -0.004 0.000 1.047 174 K CA 2.049 58.350 56.287 0.024 0.000 0.928 174 K CB -0.105 32.399 32.500 0.007 0.000 0.716 174 K HN 0.514 nan 8.250 nan 0.000 0.446 175 E N -0.179 120.008 120.200 -0.023 0.000 2.418 175 E HA -0.144 4.206 4.350 -0.000 0.000 0.197 175 E C 1.286 177.862 176.600 -0.040 0.000 1.026 175 E CA 0.510 56.894 56.400 -0.026 0.000 0.862 175 E CB 0.130 29.814 29.700 -0.027 0.000 0.799 175 E HN 0.181 nan 8.360 nan 0.000 0.518 176 L N 1.146 122.333 121.223 -0.060 0.000 2.585 176 L HA 0.196 4.536 4.340 -0.000 0.000 0.226 176 L C 0.598 177.390 176.870 -0.130 0.000 1.113 176 L CA 0.097 54.886 54.840 -0.085 0.000 0.876 176 L CB 0.921 42.925 42.059 -0.090 0.000 1.072 176 L HN 0.217 nan 8.230 nan 0.000 0.468 177 V N -4.461 115.370 119.914 -0.138 0.000 3.126 177 V HA 0.801 4.921 4.120 -0.000 0.000 0.314 177 V C 0.268 176.321 176.094 -0.069 0.000 1.138 177 V CA -0.745 61.431 62.300 -0.207 0.000 1.034 177 V CB 1.436 32.979 31.823 -0.467 0.000 1.075 177 V HN 0.128 nan 8.190 nan 0.000 0.442 178 S N -0.135 115.545 115.700 -0.033 0.000 2.614 178 S HA 0.151 4.621 4.470 -0.000 0.000 0.265 178 S C 0.653 175.306 174.600 0.089 0.000 1.303 178 S CA 0.496 58.716 58.200 0.033 0.000 1.000 178 S CB 0.975 64.199 63.200 0.041 0.000 0.935 178 S HN 0.812 nan 8.310 nan 0.000 0.551 179 D N 0.380 120.823 120.400 0.073 0.000 2.264 179 D HA -0.053 4.586 4.640 -0.000 0.000 0.208 179 D C 0.951 177.298 176.300 0.077 0.000 0.966 179 D CA 1.411 55.463 54.000 0.087 0.000 0.864 179 D CB -0.643 40.195 40.800 0.064 0.000 0.933 179 D HN 0.921 nan 8.370 nan 0.000 0.499 180 D N -1.317 119.121 120.400 0.063 0.000 2.349 180 D HA 0.044 4.684 4.640 -0.000 0.000 0.214 180 D C 0.197 176.504 176.300 0.012 0.000 1.063 180 D CA -0.536 53.470 54.000 0.010 0.000 0.847 180 D CB -0.698 40.109 40.800 0.012 0.000 0.933 180 D HN 0.300 nan 8.370 nan 0.000 0.513 181 F N 1.562 121.472 119.950 -0.067 0.000 2.504 181 F HA 0.244 4.771 4.527 -0.000 0.000 0.369 181 F C 0.003 175.747 175.800 -0.093 0.000 1.082 181 F CA -0.653 57.309 58.000 -0.063 0.000 1.216 181 F CB 0.764 39.753 39.000 -0.017 0.000 1.108 181 F HN -0.261 nan 8.300 nan 0.000 0.554 182 V N 7.350 126.956 119.914 -0.514 0.000 2.498 182 V HA 0.197 4.317 4.120 -0.000 0.000 0.279 182 V C -0.348 175.692 176.094 -0.090 0.000 1.048 182 V CA -0.685 61.415 62.300 -0.335 0.000 0.967 182 V CB 1.117 32.766 31.823 -0.290 0.000 0.988 182 V HN 0.392 nan 8.190 nan 0.000 0.473 183 L N 6.635 128.094 121.223 0.394 0.000 2.294 183 L HA 0.553 4.892 4.340 -0.000 0.000 0.283 183 L C -0.489 176.659 176.870 0.464 0.000 1.015 183 L CA -0.392 54.706 54.840 0.430 0.000 0.831 183 L CB 1.163 43.468 42.059 0.410 0.000 1.217 183 L HN 0.365 nan 8.230 nan 0.000 0.420 184 L N 1.840 123.208 121.223 0.241 0.000 2.362 184 L HA 0.494 4.834 4.340 -0.000 0.000 0.275 184 L C 0.435 177.015 176.870 -0.483 0.000 0.998 184 L CA -0.245 54.583 54.840 -0.020 0.000 0.820 184 L CB 1.932 43.959 42.059 -0.052 0.000 1.270 184 L HN 0.562 nan 8.230 nan 0.000 0.415 185 S N 1.212 116.353 115.700 -0.933 0.000 2.564 185 S HA 0.488 4.958 4.470 -0.000 0.000 0.278 185 S C 0.877 175.189 174.600 -0.481 0.000 1.333 185 S CA 0.191 57.706 58.200 -1.141 0.000 1.048 185 S CB 0.796 63.413 63.200 -0.973 0.000 0.900 185 S HN 0.836 nan 8.310 nan 0.000 0.505 186 G N 2.474 111.069 108.800 -0.342 0.000 3.651 186 G HA2 0.233 4.193 3.960 -0.000 0.000 0.279 186 G HA3 0.233 4.193 3.960 -0.000 0.000 0.279 186 G C -0.538 174.281 174.900 -0.135 0.000 1.024 186 G CA -0.343 44.652 45.100 -0.176 0.000 0.813 186 G HN 0.696 nan 8.290 nan 0.000 0.518 187 D N -0.245 120.041 120.400 -0.191 0.000 2.420 187 D HA 0.247 4.886 4.640 -0.000 0.000 0.255 187 D C 0.733 176.917 176.300 -0.192 0.000 1.185 187 D CA -0.523 53.371 54.000 -0.176 0.000 0.904 187 D CB 1.054 41.769 40.800 -0.141 0.000 1.102 187 D HN -0.156 nan 8.370 nan 0.000 0.534 188 D N 2.614 122.914 120.400 -0.168 0.000 2.116 188 D HA -0.214 4.426 4.640 -0.000 0.000 0.193 188 D C 1.826 177.811 176.300 -0.526 0.000 0.998 188 D CA 1.308 55.129 54.000 -0.298 0.000 0.836 188 D CB 0.140 40.888 40.800 -0.085 0.000 0.951 188 D HN 0.566 nan 8.370 nan 0.000 0.449 189 A N 0.681 123.348 122.820 -0.256 0.000 1.978 189 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 189 A C 2.127 179.659 177.584 -0.086 0.000 1.170 189 A CA 2.122 54.091 52.037 -0.114 0.000 0.636 189 A CB -0.218 18.781 19.000 -0.002 0.000 0.810 189 A HN 0.319 nan 8.150 nan 0.000 0.448 190 S N -1.794 113.851 115.700 -0.092 0.000 2.568 190 S HA 0.561 5.030 4.470 -0.000 0.000 0.232 190 S C 1.491 176.095 174.600 0.006 0.000 0.975 190 S CA 0.569 58.758 58.200 -0.020 0.000 0.949 190 S CB 0.232 63.441 63.200 0.014 0.000 0.829 190 S HN 0.697 nan 8.310 nan 0.000 0.479 191 A N 1.870 124.642 122.820 -0.080 0.000 1.930 191 A HA 0.128 4.447 4.320 -0.000 0.000 0.217 191 A C 2.033 179.654 177.584 0.063 0.000 1.175 191 A CA 1.288 53.289 52.037 -0.060 0.000 0.627 191 A CB -0.659 18.246 19.000 -0.158 0.000 0.815 191 A HN 0.528 nan 8.150 nan 0.000 0.443 192 L N 0.175 121.429 121.223 0.051 0.000 2.027 192 L HA -0.128 4.211 4.340 -0.000 0.000 0.206 192 L C 1.641 178.551 176.870 0.067 0.000 1.074 192 L CA 2.429 57.328 54.840 0.097 0.000 0.745 192 L CB -0.728 41.400 42.059 0.115 0.000 0.898 192 L HN 0.320 nan 8.230 nan 0.000 0.433 193 D N -0.703 119.721 120.400 0.040 0.000 2.116 193 D HA -0.288 4.352 4.640 -0.000 0.000 0.193 193 D C 2.050 178.351 176.300 0.003 0.000 0.998 193 D CA 1.749 55.741 54.000 -0.012 0.000 0.836 193 D CB -0.460 40.342 40.800 0.004 0.000 0.951 193 D HN 0.402 nan 8.370 nan 0.000 0.449 194 F N 0.853 120.761 119.950 -0.070 0.000 2.095 194 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 194 F C 2.451 178.207 175.800 -0.072 0.000 1.104 194 F CA 1.423 59.385 58.000 -0.062 0.000 1.232 194 F CB -0.222 38.753 39.000 -0.042 0.000 0.987 194 F HN -0.129 nan 8.300 nan 0.000 0.475 195 M N -0.451 119.297 119.600 0.246 0.000 2.175 195 M HA -0.242 4.238 4.480 -0.000 0.000 0.264 195 M C 2.327 178.629 176.300 0.003 0.000 1.063 195 M CA 1.817 57.205 55.300 0.147 0.000 1.119 195 M CB -0.614 32.107 32.600 0.202 0.000 1.377 195 M HN 0.282 nan 8.290 nan 0.000 0.415 196 Q N 0.907 120.607 119.800 -0.166 0.000 2.170 196 Q HA -0.134 4.206 4.340 -0.000 0.000 0.203 196 Q C 1.734 177.487 176.000 -0.412 0.000 0.976 196 Q CA 1.180 56.594 55.803 -0.648 0.000 0.858 196 Q CB -0.043 28.144 28.738 -0.919 0.000 0.907 196 Q HN 0.523 nan 8.270 nan 0.000 0.433 197 L N -1.448 119.604 121.223 -0.285 0.000 2.552 197 L HA 0.089 4.429 4.340 -0.000 0.000 0.227 197 L C 1.264 177.994 176.870 -0.233 0.000 1.146 197 L CA 0.737 55.426 54.840 -0.252 0.000 0.858 197 L CB 0.242 42.140 42.059 -0.268 0.000 0.969 197 L HN 0.556 nan 8.230 nan 0.000 0.451 198 G N -1.345 107.318 108.800 -0.229 0.000 2.425 198 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.177 198 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.177 198 G C 0.564 175.233 174.900 -0.386 0.000 0.999 198 G CA -0.423 44.536 45.100 -0.235 0.000 0.723 198 G HN 0.395 nan 8.290 nan 0.000 0.491 199 G N -0.581 108.026 108.800 -0.322 0.000 2.554 199 G HA2 0.435 4.394 3.960 -0.000 0.000 0.238 199 G HA3 0.435 4.394 3.960 -0.000 0.000 0.238 199 G C 0.326 175.138 174.900 -0.147 0.000 1.259 199 G CA 0.228 45.253 45.100 -0.126 0.000 0.843 199 G HN 0.437 nan 8.290 nan 0.000 0.582 200 H N -0.191 119.002 119.070 0.206 0.000 2.586 200 H HA 0.410 4.966 4.556 -0.000 0.000 0.273 200 H C 1.289 176.680 175.328 0.104 0.000 0.997 200 H CA 0.670 56.794 56.048 0.127 0.000 1.177 200 H CB 0.939 30.756 29.762 0.093 0.000 1.471 200 H HN 0.871 nan 8.280 nan 0.000 0.538 201 G N -0.605 108.312 108.800 0.194 0.000 2.336 201 G HA2 0.307 4.267 3.960 -0.000 0.000 0.286 201 G HA3 0.307 4.267 3.960 -0.000 0.000 0.286 201 G C -1.942 172.970 174.900 0.020 0.000 1.269 201 G CA -0.075 45.086 45.100 0.102 0.000 0.873 201 G HN 0.131 nan 8.290 nan 0.000 0.494 202 V N -0.080 119.818 119.914 -0.027 0.000 2.932 202 V HA 0.699 4.819 4.120 -0.000 0.000 0.307 202 V C -1.108 174.932 176.094 -0.089 0.000 1.147 202 V CA -0.876 61.362 62.300 -0.104 0.000 0.951 202 V CB 1.740 33.507 31.823 -0.094 0.000 1.031 202 V HN 0.759 nan 8.190 nan 0.000 0.426 203 I N 5.482 125.974 120.570 -0.130 0.000 2.291 203 I HA 0.452 4.621 4.170 -0.000 0.000 0.290 203 I C 0.189 176.246 176.117 -0.101 0.000 1.050 203 I CA 0.200 61.426 61.300 -0.123 0.000 1.245 203 I CB 1.506 39.400 38.000 -0.177 0.000 1.405 203 I HN 0.631 nan 8.210 nan 0.000 0.478 204 S N 4.506 120.173 115.700 -0.054 0.000 2.503 204 S HA 0.454 4.924 4.470 -0.000 0.000 0.301 204 S C 0.692 175.313 174.600 0.036 0.000 1.087 204 S CA -0.684 57.517 58.200 0.002 0.000 1.042 204 S CB 1.899 65.117 63.200 0.030 0.000 1.043 204 S HN 0.348 nan 8.310 nan 0.000 0.489 205 V N 4.158 124.127 119.914 0.091 0.000 2.500 205 V HA -0.030 4.090 4.120 -0.000 0.000 0.243 205 V C 2.503 178.657 176.094 0.100 0.000 1.039 205 V CA 1.900 64.248 62.300 0.081 0.000 1.053 205 V CB -1.066 30.804 31.823 0.078 0.000 0.695 205 V HN 0.942 nan 8.190 nan 0.000 0.463 206 T N 1.088 115.742 114.554 0.166 0.000 2.737 206 T HA -0.211 4.139 4.350 -0.000 0.000 0.269 206 T C 2.015 176.815 174.700 0.167 0.000 1.040 206 T CA 1.668 63.882 62.100 0.190 0.000 1.142 206 T CB -0.440 68.631 68.868 0.339 0.000 0.861 206 T HN 0.549 nan 8.240 nan 0.000 0.456 207 A N 2.047 124.967 122.820 0.165 0.000 2.076 207 A HA -0.164 4.155 4.320 -0.000 0.000 0.220 207 A C 2.216 179.990 177.584 0.317 0.000 1.160 207 A CA 1.213 53.367 52.037 0.195 0.000 0.653 207 A CB -0.593 18.489 19.000 0.137 0.000 0.801 207 A HN 0.460 nan 8.150 nan 0.000 0.455 208 N N -0.105 118.746 118.700 0.251 0.000 2.149 208 N HA -0.153 4.586 4.740 -0.000 0.000 0.188 208 N C 1.569 177.213 175.510 0.223 0.000 1.019 208 N CA 2.242 55.463 53.050 0.285 0.000 0.857 208 N CB -0.037 38.531 38.487 0.134 0.000 0.997 208 N HN 0.616 nan 8.380 nan 0.000 0.426 209 V N -4.165 115.841 119.914 0.153 0.000 3.604 209 V HA 0.567 4.687 4.120 -0.000 0.000 0.277 209 V C 0.716 176.894 176.094 0.140 0.000 1.399 209 V CA 0.253 62.593 62.300 0.066 0.000 1.034 209 V CB 0.553 32.377 31.823 0.002 0.000 0.824 209 V HN 0.083 nan 8.190 nan 0.000 0.439 210 A N 0.172 123.098 122.820 0.176 0.000 3.129 210 A HA 0.881 5.201 4.320 -0.000 0.000 0.282 210 A C 1.451 179.115 177.584 0.134 0.000 0.948 210 A CA 0.454 52.576 52.037 0.143 0.000 1.027 210 A CB 0.289 19.344 19.000 0.092 0.000 1.123 210 A HN 0.724 nan 8.150 nan 0.000 0.485 211 A N 0.693 123.598 122.820 0.141 0.000 1.902 211 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 211 A C 2.121 179.682 177.584 -0.038 0.000 1.181 211 A CA 1.804 53.847 52.037 0.010 0.000 0.623 211 A CB -0.368 18.434 19.000 -0.331 0.000 0.818 211 A HN 0.642 nan 8.150 nan 0.000 0.443 212 R N -0.521 119.940 120.500 -0.065 0.000 2.062 212 R HA -0.150 4.190 4.340 -0.000 0.000 0.231 212 R C 1.561 177.862 176.300 0.002 0.000 1.136 212 R CA 1.774 57.845 56.100 -0.047 0.000 0.948 212 R CB -0.376 29.898 30.300 -0.045 0.000 0.845 212 R HN 0.401 nan 8.270 nan 0.000 0.430 213 D N 0.090 120.506 120.400 0.026 0.000 2.149 213 D HA -0.185 4.455 4.640 -0.000 0.000 0.198 213 D C 1.886 178.222 176.300 0.060 0.000 0.990 213 D CA 1.199 55.225 54.000 0.043 0.000 0.839 213 D CB -0.028 40.802 40.800 0.050 0.000 0.948 213 D HN 0.244 nan 8.370 nan 0.000 0.460 214 M N 0.326 119.969 119.600 0.071 0.000 2.132 214 M HA -0.034 4.446 4.480 -0.000 0.000 0.263 214 M C 2.320 178.657 176.300 0.061 0.000 1.065 214 M CA 0.718 56.071 55.300 0.088 0.000 1.122 214 M CB -1.049 31.614 32.600 0.105 0.000 1.365 214 M HN -0.045 nan 8.290 nan 0.000 0.411 215 A N -0.166 122.676 122.820 0.037 0.000 1.883 215 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 215 A C 2.115 179.714 177.584 0.025 0.000 1.186 215 A CA 2.226 54.275 52.037 0.020 0.000 0.624 215 A CB -0.837 18.160 19.000 -0.004 0.000 0.822 215 A HN 0.504 nan 8.150 nan 0.000 0.444 216 Q N -0.608 119.207 119.800 0.026 0.000 2.050 216 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 216 Q C 2.088 178.116 176.000 0.047 0.000 0.980 216 Q CA 2.251 58.072 55.803 0.030 0.000 0.840 216 Q CB -0.409 28.344 28.738 0.025 0.000 0.898 216 Q HN 0.661 nan 8.270 nan 0.000 0.424 217 M N -0.898 118.739 119.600 0.062 0.000 2.080 217 M HA -0.233 4.247 4.480 -0.000 0.000 0.260 217 M C 1.951 178.301 176.300 0.084 0.000 1.068 217 M CA 1.944 57.294 55.300 0.084 0.000 1.109 217 M CB -0.291 32.373 32.600 0.107 0.000 1.342 217 M HN 0.444 nan 8.290 nan 0.000 0.405 218 C N 0.229 119.573 119.300 0.073 0.000 2.440 218 C HA -0.127 4.333 4.460 -0.000 0.000 0.278 218 C C 2.684 177.705 174.990 0.051 0.000 1.295 218 C CA 1.223 60.283 59.018 0.070 0.000 1.738 218 C CB -1.022 26.752 27.740 0.058 0.000 1.987 218 C HN 0.604 nan 8.230 nan 0.000 0.492 219 K N 0.686 121.108 120.400 0.037 0.000 2.025 219 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 219 K C 1.919 178.523 176.600 0.007 0.000 1.049 219 K CA 1.260 57.559 56.287 0.021 0.000 0.933 219 K CB -0.250 32.263 32.500 0.020 0.000 0.714 219 K HN 0.417 nan 8.250 nan 0.000 0.438 220 L N 0.650 121.890 121.223 0.028 0.000 2.042 220 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 220 L C 2.650 179.449 176.870 -0.118 0.000 1.076 220 L CA 1.403 56.259 54.840 0.027 0.000 0.749 220 L CB -0.600 41.502 42.059 0.071 0.000 0.893 220 L HN 0.322 nan 8.230 nan 0.000 0.432 221 A N -0.056 122.740 122.820 -0.040 0.000 1.902 221 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 221 A C 2.518 180.044 177.584 -0.097 0.000 1.181 221 A CA 1.815 53.844 52.037 -0.013 0.000 0.623 221 A CB -0.774 18.353 19.000 0.212 0.000 0.818 221 A HN 0.415 nan 8.150 nan 0.000 0.443 222 A N -0.282 122.512 122.820 -0.044 0.000 1.972 222 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 222 A C 1.795 179.290 177.584 -0.148 0.000 1.169 222 A CA 1.595 53.608 52.037 -0.040 0.000 0.635 222 A CB -0.440 18.563 19.000 0.005 0.000 0.810 222 A HN 0.651 nan 8.150 nan 0.000 0.446 223 E N -1.639 118.402 120.200 -0.265 0.000 2.481 223 E HA 0.261 4.611 4.350 -0.000 0.000 0.195 223 E C 1.095 177.215 176.600 -0.801 0.000 1.047 223 E CA 0.287 56.422 56.400 -0.443 0.000 0.867 223 E CB -0.058 29.405 29.700 -0.395 0.000 0.858 223 E HN 0.732 nan 8.360 nan 0.000 0.513 224 G N 1.783 110.087 108.800 -0.827 0.000 2.141 224 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.242 224 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.242 224 G C -0.107 174.096 174.900 -1.160 0.000 0.982 224 G CA -0.186 44.255 45.100 -1.099 0.000 0.662 224 G HN 0.342 nan 8.290 nan 0.000 0.527 225 H N 0.291 118.967 119.070 -0.657 0.000 2.680 225 H HA 0.438 4.993 4.556 -0.000 0.000 0.224 225 H C 1.137 176.301 175.328 -0.274 0.000 1.866 225 H CA -1.036 54.802 56.048 -0.351 0.000 1.302 225 H CB -0.526 29.129 29.762 -0.178 0.000 1.709 225 H HN 0.278 nan 8.280 nan 0.000 0.537 226 F N 0.898 120.907 119.950 0.098 0.000 2.259 226 F HA -0.064 4.463 4.527 -0.000 0.000 0.298 226 F C 2.485 178.327 175.800 0.068 0.000 1.088 226 F CA 0.847 58.886 58.000 0.065 0.000 1.358 226 F CB -0.473 38.550 39.000 0.039 0.000 1.040 226 F HN 0.469 nan 8.300 nan 0.000 0.505 227 A N 0.134 123.087 122.820 0.221 0.000 1.902 227 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 227 A C 2.062 179.710 177.584 0.107 0.000 1.181 227 A CA 1.847 53.969 52.037 0.142 0.000 0.623 227 A CB -0.684 18.379 19.000 0.105 0.000 0.818 227 A HN 0.311 nan 8.150 nan 0.000 0.443 228 E N 0.062 120.316 120.200 0.090 0.000 2.072 228 E HA 0.025 4.375 4.350 -0.000 0.000 0.191 228 E C 2.241 178.889 176.600 0.080 0.000 0.985 228 E CA 1.267 57.704 56.400 0.061 0.000 0.801 228 E CB -0.485 29.232 29.700 0.029 0.000 0.750 228 E HN 0.559 nan 8.360 nan 0.000 0.452 229 A N 0.860 123.745 122.820 0.107 0.000 1.940 229 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 229 A C 2.148 179.811 177.584 0.132 0.000 1.176 229 A CA 1.841 53.952 52.037 0.123 0.000 0.631 229 A CB -0.465 18.630 19.000 0.158 0.000 0.814 229 A HN 0.120 nan 8.150 nan 0.000 0.446 230 R N -0.557 120.027 120.500 0.141 0.000 2.148 230 R HA -0.028 4.312 4.340 -0.000 0.000 0.223 230 R C 1.766 178.128 176.300 0.103 0.000 1.088 230 R CA 1.240 57.417 56.100 0.128 0.000 0.985 230 R CB -0.307 30.069 30.300 0.126 0.000 0.880 230 R HN 0.301 nan 8.270 nan 0.000 0.451 231 V N 0.978 120.944 119.914 0.087 0.000 2.343 231 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 231 V C 2.207 178.343 176.094 0.071 0.000 1.051 231 V CA 1.870 64.212 62.300 0.069 0.000 1.036 231 V CB -0.332 31.521 31.823 0.050 0.000 0.654 231 V HN 0.329 nan 8.190 nan 0.000 0.451 232 I N 0.221 120.837 120.570 0.075 0.000 2.179 232 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 232 I C 2.485 178.658 176.117 0.093 0.000 1.088 232 I CA 1.881 63.226 61.300 0.075 0.000 1.357 232 I CB -0.620 37.425 38.000 0.076 0.000 1.051 232 I HN 0.404 nan 8.210 nan 0.000 0.409 233 N N 0.630 119.405 118.700 0.125 0.000 2.149 233 N HA -0.252 4.488 4.740 -0.000 0.000 0.188 233 N C 1.920 177.506 175.510 0.127 0.000 1.019 233 N CA 1.429 54.580 53.050 0.167 0.000 0.857 233 N CB 0.062 38.661 38.487 0.187 0.000 0.997 233 N HN 0.480 nan 8.380 nan 0.000 0.426 234 Q N 0.167 120.035 119.800 0.114 0.000 2.084 234 Q HA -0.066 4.274 4.340 -0.000 0.000 0.202 234 Q C 2.124 178.226 176.000 0.170 0.000 0.978 234 Q CA 1.119 56.994 55.803 0.121 0.000 0.844 234 Q CB 0.021 28.827 28.738 0.113 0.000 0.898 234 Q HN 0.334 nan 8.270 nan 0.000 0.426 235 R N -0.172 120.419 120.500 0.152 0.000 2.120 235 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 235 R C 1.687 178.090 176.300 0.171 0.000 1.123 235 R CA 0.802 57.020 56.100 0.197 0.000 0.975 235 R CB -0.068 30.275 30.300 0.071 0.000 0.866 235 R HN 0.163 nan 8.270 nan 0.000 0.446 236 L N -0.189 121.030 121.223 -0.007 0.000 2.446 236 L HA 0.029 4.369 4.340 -0.000 0.000 0.219 236 L C 2.043 178.632 176.870 -0.468 0.000 1.116 236 L CA 0.941 55.634 54.840 -0.244 0.000 0.844 236 L CB -0.407 41.448 42.059 -0.340 0.000 0.970 236 L HN 0.094 nan 8.230 nan 0.000 0.457 237 M N 0.622 120.095 119.600 -0.213 0.000 2.080 237 M HA -0.090 4.390 4.480 -0.000 0.000 0.260 237 M C -0.682 175.575 176.300 -0.071 0.000 1.068 237 M CA 2.060 57.319 55.300 -0.070 0.000 1.109 237 M CB -1.362 31.264 32.600 0.043 0.000 1.342 237 M HN -0.014 nan 8.290 nan 0.000 0.405 238 P HA -0.174 nan 4.420 nan 0.000 0.215 238 P C 1.690 178.967 177.300 -0.037 0.000 1.157 238 P CA 1.113 64.130 63.100 -0.139 0.000 0.874 238 P CB -0.207 31.316 31.700 -0.294 0.000 0.790 239 L N -1.167 120.022 121.223 -0.057 0.000 2.017 239 L HA -0.196 4.143 4.340 -0.000 0.000 0.208 239 L C 2.377 179.312 176.870 0.108 0.000 1.073 239 L CA 1.998 56.838 54.840 0.000 0.000 0.745 239 L CB -1.708 40.326 42.059 -0.041 0.000 0.894 239 L HN 0.107 nan 8.230 nan 0.000 0.432 240 H N -0.416 118.720 119.070 0.110 0.000 2.353 240 H HA -0.118 4.437 4.556 -0.000 0.000 0.298 240 H C 2.082 177.547 175.328 0.229 0.000 1.103 240 H CA 1.624 57.769 56.048 0.161 0.000 1.293 240 H CB -0.274 29.550 29.762 0.103 0.000 1.372 240 H HN 0.418 nan 8.280 nan 0.000 0.501 241 N N 0.420 119.285 118.700 0.275 0.000 2.197 241 N HA -0.073 4.667 4.740 -0.000 0.000 0.184 241 N C 1.703 177.363 175.510 0.250 0.000 1.030 241 N CA 0.571 53.755 53.050 0.223 0.000 0.851 241 N CB 0.098 38.655 38.487 0.116 0.000 1.003 241 N HN 0.174 nan 8.380 nan 0.000 0.430 242 K N 1.286 121.779 120.400 0.154 0.000 2.432 242 K HA 0.152 4.471 4.320 -0.000 0.000 0.196 242 K C 1.728 178.372 176.600 0.073 0.000 1.038 242 K CA 0.050 56.398 56.287 0.100 0.000 0.986 242 K CB -0.223 32.305 32.500 0.047 0.000 0.782 242 K HN 0.249 nan 8.250 nan 0.000 0.485 243 L N -0.168 121.096 121.223 0.068 0.000 2.622 243 L HA -0.010 4.330 4.340 -0.000 0.000 0.233 243 L C 0.591 177.180 176.870 -0.469 0.000 1.156 243 L CA 0.655 55.398 54.840 -0.161 0.000 0.866 243 L CB -0.213 41.721 42.059 -0.209 0.000 0.980 243 L HN 0.015 nan 8.230 nan 0.000 0.448 244 F N -3.005 116.980 119.950 0.058 0.000 2.735 244 F HA 0.131 4.658 4.527 -0.000 0.000 0.304 244 F C 1.489 177.308 175.800 0.032 0.000 1.119 244 F CA -0.106 57.925 58.000 0.053 0.000 1.280 244 F CB 0.113 39.151 39.000 0.064 0.000 0.994 244 F HN -0.278 nan 8.300 nan 0.000 0.520 245 V N 0.017 120.003 119.914 0.119 0.000 2.427 245 V HA -0.114 4.006 4.120 -0.000 0.000 0.248 245 V C 0.860 176.977 176.094 0.040 0.000 1.051 245 V CA 1.882 64.222 62.300 0.067 0.000 1.048 245 V CB -0.024 31.812 31.823 0.022 0.000 0.666 245 V HN 0.277 nan 8.190 nan 0.000 0.456 246 E N -0.596 119.616 120.200 0.020 0.000 2.320 246 E HA 0.400 4.750 4.350 -0.000 0.000 0.264 246 E C -2.689 173.927 176.600 0.028 0.000 0.923 246 E CA -2.470 53.937 56.400 0.011 0.000 0.796 246 E CB 1.575 31.261 29.700 -0.024 0.000 1.262 246 E HN 0.088 nan 8.360 nan 0.000 0.428 247 P HA -0.122 nan 4.420 nan 0.000 0.262 247 P C -0.691 176.629 177.300 0.033 0.000 1.182 247 P CA 0.357 63.494 63.100 0.061 0.000 0.761 247 P CB 0.264 31.987 31.700 0.038 0.000 0.795 248 N N 4.820 123.555 118.700 0.059 0.000 2.458 248 N HA 0.009 4.749 4.740 -0.000 0.000 0.258 248 N C -1.653 173.872 175.510 0.025 0.000 1.219 248 N CA -0.979 52.052 53.050 -0.032 0.000 0.902 248 N CB 0.512 38.999 38.487 0.000 0.000 1.076 248 N HN 0.258 nan 8.380 nan 0.000 0.455 249 P HA 0.202 nan 4.420 nan 0.000 0.248 249 P C 0.973 178.257 177.300 -0.027 0.000 1.708 249 P CA -0.075 62.998 63.100 -0.045 0.000 1.062 249 P CB 0.050 31.735 31.700 -0.024 0.000 1.562 250 I N 1.224 121.784 120.570 -0.017 0.000 2.099 250 I HA -0.160 4.009 4.170 -0.000 0.000 0.239 250 I C -0.546 175.591 176.117 0.033 0.000 1.066 250 I CA 1.715 63.021 61.300 0.009 0.000 1.324 250 I CB -1.935 36.065 38.000 -0.001 0.000 1.037 250 I HN 0.070 nan 8.210 nan 0.000 0.401 251 P HA -0.155 nan 4.420 nan 0.000 0.215 251 P C 1.985 179.339 177.300 0.090 0.000 1.153 251 P CA 1.161 64.282 63.100 0.036 0.000 0.853 251 P CB 0.018 31.691 31.700 -0.045 0.000 0.788 252 V N -0.182 119.728 119.914 -0.006 0.000 2.548 252 V HA -0.195 3.925 4.120 -0.000 0.000 0.249 252 V C 2.114 178.219 176.094 0.018 0.000 1.055 252 V CA 1.817 64.115 62.300 -0.004 0.000 1.065 252 V CB -0.798 30.989 31.823 -0.060 0.000 0.681 252 V HN 0.030 nan 8.190 nan 0.000 0.462 253 K N -1.327 119.092 120.400 0.031 0.000 2.057 253 K HA -0.231 4.089 4.320 -0.000 0.000 0.206 253 K C 1.844 178.469 176.600 0.041 0.000 1.050 253 K CA 1.992 58.294 56.287 0.025 0.000 0.935 253 K CB -0.345 32.174 32.500 0.032 0.000 0.715 253 K HN 0.698 nan 8.250 nan 0.000 0.439 254 W N 1.503 122.776 121.300 -0.046 0.000 2.358 254 W HA -0.213 4.447 4.660 -0.000 0.000 0.303 254 W C 2.100 178.593 176.519 -0.044 0.000 1.208 254 W CA 2.112 59.433 57.345 -0.040 0.000 1.274 254 W CB -0.333 29.106 29.460 -0.036 0.000 1.138 254 W HN 0.068 nan 8.180 nan 0.000 0.515 255 A N -0.394 122.439 122.820 0.021 0.000 1.908 255 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 255 A C 1.990 179.408 177.584 -0.277 0.000 1.181 255 A CA 1.977 53.919 52.037 -0.158 0.000 0.627 255 A CB -1.525 17.498 19.000 0.038 0.000 0.818 255 A HN 0.423 nan 8.150 nan 0.000 0.445 256 C N -0.807 118.378 119.300 -0.192 0.000 2.429 256 C HA -0.067 4.392 4.460 -0.000 0.000 0.277 256 C C 2.704 177.538 174.990 -0.259 0.000 1.262 256 C CA 1.316 60.211 59.018 -0.204 0.000 1.733 256 C CB -0.908 26.753 27.740 -0.132 0.000 2.010 256 C HN 0.683 nan 8.230 nan 0.000 0.483 257 K N 0.867 121.087 120.400 -0.301 0.000 2.025 257 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 257 K C 2.001 178.357 176.600 -0.407 0.000 1.049 257 K CA 1.724 57.822 56.287 -0.316 0.000 0.933 257 K CB -0.237 32.079 32.500 -0.306 0.000 0.714 257 K HN 0.344 nan 8.250 nan 0.000 0.438 258 E N 0.574 120.382 120.200 -0.654 0.000 2.118 258 E HA -0.153 4.196 4.350 -0.000 0.000 0.195 258 E C 1.638 178.021 176.600 -0.362 0.000 0.992 258 E CA 0.926 56.948 56.400 -0.630 0.000 0.804 258 E CB -0.037 29.045 29.700 -1.030 0.000 0.741 258 E HN 0.157 nan 8.360 nan 0.000 0.458 259 L N -0.853 120.178 121.223 -0.320 0.000 2.478 259 L HA 0.225 4.565 4.340 -0.000 0.000 0.223 259 L C 1.631 178.375 176.870 -0.210 0.000 1.140 259 L CA 1.364 56.063 54.840 -0.235 0.000 0.842 259 L CB -0.404 41.511 42.059 -0.240 0.000 0.953 259 L HN 0.373 nan 8.230 nan 0.000 0.452 260 G N -1.263 107.409 108.800 -0.214 0.000 2.132 260 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.234 260 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.234 260 G C 1.062 175.859 174.900 -0.172 0.000 0.989 260 G CA 0.506 45.504 45.100 -0.169 0.000 0.676 260 G HN 0.363 nan 8.290 nan 0.000 0.522 261 L N -0.442 120.652 121.223 -0.215 0.000 2.270 261 L HA 0.316 4.656 4.340 -0.000 0.000 0.210 261 L C 1.494 178.274 176.870 -0.151 0.000 1.104 261 L CA 1.371 56.075 54.840 -0.228 0.000 0.804 261 L CB 0.153 42.012 42.059 -0.334 0.000 0.937 261 L HN 0.534 nan 8.230 nan 0.000 0.450 262 V N -5.808 114.025 119.914 -0.135 0.000 2.962 262 V HA 0.690 4.809 4.120 -0.000 0.000 0.313 262 V C 0.607 176.648 176.094 -0.088 0.000 1.099 262 V CA -0.408 61.836 62.300 -0.092 0.000 0.971 262 V CB 1.513 33.290 31.823 -0.077 0.000 1.028 262 V HN -0.079 nan 8.190 nan 0.000 0.430 263 A N 2.264 125.047 122.820 -0.061 0.000 1.872 263 A HA 0.301 4.621 4.320 -0.000 0.000 0.214 263 A C 1.346 178.901 177.584 -0.049 0.000 1.187 263 A CA 1.830 53.835 52.037 -0.052 0.000 0.614 263 A CB -0.515 18.464 19.000 -0.034 0.000 0.826 263 A HN 1.765 nan 8.150 nan 0.000 0.442 264 T N -2.676 111.855 114.554 -0.039 0.000 2.906 264 T HA 0.470 4.820 4.350 -0.000 0.000 0.295 264 T C -0.677 174.011 174.700 -0.021 0.000 1.075 264 T CA 0.026 62.111 62.100 -0.025 0.000 1.005 264 T CB 1.898 70.761 68.868 -0.007 0.000 1.136 264 T HN 0.186 nan 8.240 nan 0.000 0.498 265 D N 0.204 120.607 120.400 0.004 0.000 2.427 265 D HA 0.155 4.795 4.640 -0.000 0.000 0.224 265 D C 0.186 176.512 176.300 0.043 0.000 1.157 265 D CA -0.312 53.707 54.000 0.031 0.000 0.828 265 D CB -0.513 40.343 40.800 0.094 0.000 0.974 265 D HN 0.496 nan 8.370 nan 0.000 0.498 266 T N 1.026 115.596 114.554 0.026 0.000 2.928 266 T HA 0.336 4.686 4.350 -0.000 0.000 0.305 266 T C 0.331 175.042 174.700 0.019 0.000 1.035 266 T CA 0.074 62.188 62.100 0.023 0.000 1.145 266 T CB 0.671 69.547 68.868 0.015 0.000 0.963 266 T HN 0.072 nan 8.240 nan 0.000 0.545 267 L N 2.253 123.487 121.223 0.018 0.000 2.256 267 L HA 0.645 4.985 4.340 -0.000 0.000 0.261 267 L C 0.456 177.331 176.870 0.010 0.000 1.022 267 L CA -1.210 53.638 54.840 0.013 0.000 0.828 267 L CB 1.212 43.279 42.059 0.014 0.000 1.374 267 L HN 0.384 nan 8.230 nan 0.000 0.436 268 R N 0.275 120.779 120.500 0.007 0.000 2.474 268 R HA 0.601 4.940 4.340 -0.000 0.000 0.295 268 R C -1.034 175.267 176.300 0.001 0.000 0.980 268 R CA -0.900 55.203 56.100 0.005 0.000 0.934 268 R CB 1.149 31.451 30.300 0.004 0.000 1.101 268 R HN 0.399 nan 8.270 nan 0.000 0.469 269 L N 3.971 125.194 121.223 -0.000 0.000 2.506 269 L HA 0.047 4.387 4.340 -0.000 0.000 0.281 269 L C -0.983 175.882 176.870 -0.008 0.000 1.228 269 L CA -0.862 53.976 54.840 -0.004 0.000 0.850 269 L CB 0.370 42.426 42.059 -0.004 0.000 1.110 269 L HN 0.494 nan 8.230 nan 0.000 0.496 270 P HA 0.055 nan 4.420 nan 0.000 0.257 270 P C -0.133 177.162 177.300 -0.008 0.000 1.325 270 P CA 0.088 63.181 63.100 -0.012 0.000 0.850 270 P CB 0.384 32.073 31.700 -0.018 0.000 1.324 271 M N 1.132 120.730 119.600 -0.004 0.000 2.228 271 M HA 0.176 4.656 4.480 -0.000 0.000 0.351 271 M C 0.892 177.192 176.300 0.001 0.000 1.233 271 M CA 0.579 55.879 55.300 0.000 0.000 1.129 271 M CB 0.429 33.032 32.600 0.005 0.000 1.604 271 M HN -0.011 nan 8.290 nan 0.000 0.457 272 T N 1.145 115.698 114.554 -0.001 0.000 2.930 272 T HA 0.771 5.121 4.350 -0.000 0.000 0.290 272 T C -2.704 171.996 174.700 -0.001 0.000 1.052 272 T CA -1.983 60.116 62.100 -0.002 0.000 1.017 272 T CB 1.406 70.270 68.868 -0.007 0.000 1.137 272 T HN 0.306 nan 8.240 nan 0.000 0.511 273 P HA 0.210 nan 4.420 nan 0.000 0.268 273 P C 0.002 177.287 177.300 -0.025 0.000 1.208 273 P CA -0.547 62.555 63.100 0.004 0.000 0.777 273 P CB 0.288 31.992 31.700 0.008 0.000 0.875 274 I N 1.288 121.832 120.570 -0.043 0.000 2.752 274 I HA 0.019 4.189 4.170 -0.000 0.000 0.287 274 I C 0.838 176.868 176.117 -0.144 0.000 1.188 274 I CA 0.110 61.338 61.300 -0.119 0.000 1.427 274 I CB 0.601 38.465 38.000 -0.226 0.000 1.365 274 I HN 0.446 nan 8.210 nan 0.000 0.585 275 T N 2.060 116.529 114.554 -0.142 0.000 2.828 275 T HA 0.119 4.469 4.350 -0.000 0.000 0.290 275 T C 0.823 175.412 174.700 -0.185 0.000 1.019 275 T CA -0.584 61.440 62.100 -0.128 0.000 1.031 275 T CB 0.941 69.752 68.868 -0.093 0.000 1.001 275 T HN 0.590 nan 8.240 nan 0.000 0.531 276 D N 0.621 120.936 120.400 -0.143 0.000 2.123 276 D HA -0.111 4.529 4.640 -0.000 0.000 0.196 276 D C 2.230 178.431 176.300 -0.164 0.000 0.992 276 D CA 1.578 55.487 54.000 -0.151 0.000 0.833 276 D CB -0.661 40.085 40.800 -0.089 0.000 0.954 276 D HN 0.617 nan 8.370 nan 0.000 0.455 277 S N -0.205 115.419 115.700 -0.126 0.000 2.370 277 S HA -0.109 4.360 4.470 -0.000 0.000 0.226 277 S C 2.105 176.617 174.600 -0.147 0.000 1.033 277 S CA 1.804 59.938 58.200 -0.109 0.000 1.011 277 S CB -0.538 62.617 63.200 -0.075 0.000 0.852 277 S HN 0.327 nan 8.310 nan 0.000 0.457 278 G N 1.245 109.935 108.800 -0.183 0.000 2.418 278 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.217 278 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.217 278 G C 1.593 176.266 174.900 -0.378 0.000 1.158 278 G CA 0.530 45.496 45.100 -0.223 0.000 0.771 278 G HN 0.522 nan 8.290 nan 0.000 0.545 279 R N 0.397 120.548 120.500 -0.581 0.000 2.096 279 R HA -0.079 4.261 4.340 -0.000 0.000 0.240 279 R C 2.963 178.951 176.300 -0.521 0.000 1.139 279 R CA 2.061 57.562 56.100 -0.998 0.000 0.952 279 R CB -0.535 29.251 30.300 -0.858 0.000 0.854 279 R HN 0.511 nan 8.270 nan 0.000 0.436 280 E N 0.396 120.438 120.200 -0.263 0.000 2.072 280 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 280 E C 1.971 178.532 176.600 -0.066 0.000 0.985 280 E CA 1.757 58.091 56.400 -0.110 0.000 0.801 280 E CB -1.128 28.527 29.700 -0.075 0.000 0.750 280 E HN 0.456 nan 8.360 nan 0.000 0.452 281 T N 0.394 114.896 114.554 -0.088 0.000 2.674 281 T HA -0.127 4.223 4.350 -0.000 0.000 0.265 281 T C 2.201 176.895 174.700 -0.011 0.000 1.039 281 T CA 1.638 63.712 62.100 -0.043 0.000 1.150 281 T CB -0.343 68.494 68.868 -0.051 0.000 0.864 281 T HN 0.265 nan 8.240 nan 0.000 0.427 282 V N 1.249 121.145 119.914 -0.030 0.000 2.358 282 V HA -0.114 4.006 4.120 -0.000 0.000 0.246 282 V C 2.622 178.826 176.094 0.183 0.000 1.047 282 V CA 1.546 63.892 62.300 0.076 0.000 1.035 282 V CB -0.608 31.285 31.823 0.116 0.000 0.658 282 V HN 0.334 nan 8.190 nan 0.000 0.452 283 R N 0.166 120.793 120.500 0.212 0.000 2.081 283 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 283 R C 2.293 178.679 176.300 0.144 0.000 1.131 283 R CA 1.608 57.869 56.100 0.268 0.000 0.960 283 R CB -0.402 30.073 30.300 0.291 0.000 0.856 283 R HN 0.503 nan 8.270 nan 0.000 0.436 284 A N 0.412 123.289 122.820 0.094 0.000 1.972 284 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 284 A C 2.258 179.899 177.584 0.095 0.000 1.169 284 A CA 1.563 53.648 52.037 0.080 0.000 0.635 284 A CB -0.546 18.486 19.000 0.052 0.000 0.810 284 A HN 0.515 nan 8.150 nan 0.000 0.446 285 A N -0.221 122.646 122.820 0.078 0.000 1.897 285 A HA 0.038 4.358 4.320 -0.000 0.000 0.215 285 A C 2.127 179.768 177.584 0.094 0.000 1.181 285 A CA 1.299 53.374 52.037 0.064 0.000 0.620 285 A CB -0.550 18.471 19.000 0.036 0.000 0.821 285 A HN 0.455 nan 8.150 nan 0.000 0.443 286 L N -0.555 120.726 121.223 0.097 0.000 2.042 286 L HA -0.222 4.117 4.340 -0.000 0.000 0.210 286 L C 2.589 179.503 176.870 0.073 0.000 1.076 286 L CA 1.722 56.609 54.840 0.078 0.000 0.749 286 L CB -0.424 41.681 42.059 0.076 0.000 0.893 286 L HN 0.361 nan 8.230 nan 0.000 0.432 287 K N -1.301 119.150 120.400 0.085 0.000 2.057 287 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 287 K C 2.183 178.826 176.600 0.072 0.000 1.050 287 K CA 0.936 57.262 56.287 0.065 0.000 0.935 287 K CB -0.345 32.192 32.500 0.062 0.000 0.715 287 K HN 0.334 nan 8.250 nan 0.000 0.439 288 H N 0.781 119.859 119.070 0.014 0.000 2.387 288 H HA -0.076 4.480 4.556 -0.000 0.000 0.299 288 H C 1.527 176.856 175.328 0.001 0.000 1.099 288 H CA 1.693 57.746 56.048 0.008 0.000 1.315 288 H CB 0.204 29.970 29.762 0.008 0.000 1.380 288 H HN 0.197 nan 8.280 nan 0.000 0.513 289 A N -0.287 122.620 122.820 0.144 0.000 2.206 289 A HA 0.191 4.510 4.320 -0.000 0.000 0.211 289 A C 1.881 179.481 177.584 0.025 0.000 1.158 289 A CA 1.068 53.153 52.037 0.079 0.000 0.761 289 A CB -0.485 18.552 19.000 0.061 0.000 0.801 289 A HN 0.628 nan 8.150 nan 0.000 0.473 290 G N -1.209 107.597 108.800 0.010 0.000 2.147 290 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.244 290 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.244 290 G C 0.586 175.489 174.900 0.005 0.000 1.005 290 G CA 0.528 45.626 45.100 -0.004 0.000 0.713 290 G HN 0.483 nan 8.290 nan 0.000 0.515 291 L N -1.458 119.772 121.223 0.012 0.000 2.463 291 L HA 0.470 4.810 4.340 -0.000 0.000 0.219 291 L C 1.544 178.407 176.870 -0.011 0.000 1.088 291 L CA 0.386 55.228 54.840 0.003 0.000 0.849 291 L CB 0.031 42.094 42.059 0.006 0.000 1.012 291 L HN 0.264 nan 8.230 nan 0.000 0.468 292 L N 0.000 121.221 121.223 -0.003 0.000 2.949 292 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 292 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 292 L CB 0.000 42.060 42.059 0.002 0.000 0.961 292 L HN 0.000 nan 8.230 nan 0.000 0.502