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 3den_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFTGSIVAIV TPMDEKGNVC RASLKKLIDY HVASGTSAIV SVGTTGESAT DATA SEQUENCE LNHDEHADVV MMTLDLADGR IPVIAGTGAN ATAEAISLTQ RFNDSGIVGC DATA SEQUENCE LTVTPYWNRP SQEGLYQHFK AIAEHTDLPQ ILYNVPSRTG CDLLPETVGR DATA SEQUENCE LAKVKNIIGI XEATGNLTRV 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 0.000 175.784 176.300 -0.860 0.000 1.140 1 M CA 0.000 54.936 55.300 -0.607 0.000 0.988 1 M CB 0.000 32.419 32.600 -0.302 0.000 1.302 2 F N 0.631 120.541 119.950 -0.066 0.000 2.810 2 F HA 0.324 4.862 4.527 0.017 0.000 0.353 2 F C 0.841 176.604 175.800 -0.061 0.000 1.227 2 F CA -0.336 57.616 58.000 -0.081 0.000 1.210 2 F CB 0.813 39.746 39.000 -0.111 0.000 1.039 2 F HN 0.494 nan 8.300 nan 0.000 0.509 3 T N -2.941 111.647 114.554 0.057 0.000 2.841 3 T HA 0.805 5.167 4.350 0.019 0.000 0.296 3 T C 0.263 174.984 174.700 0.035 0.000 1.166 3 T CA -0.250 61.894 62.100 0.074 0.000 1.007 3 T CB 1.718 70.635 68.868 0.081 0.000 1.253 3 T HN 0.876 nan 8.240 nan 0.000 0.511 4 G N 0.980 109.814 108.800 0.055 0.000 2.553 4 G HA2 -0.057 3.914 3.960 0.019 0.000 0.242 4 G HA3 -0.057 3.914 3.960 0.019 0.000 0.242 4 G C 0.060 174.971 174.900 0.018 0.000 1.277 4 G CA -0.006 45.112 45.100 0.031 0.000 0.910 4 G HN 1.849 nan 8.290 nan 0.000 0.576 5 S N 0.063 115.764 115.700 0.001 0.000 2.399 5 S HA 0.611 5.093 4.470 0.019 0.000 0.301 5 S C 0.310 174.886 174.600 -0.040 0.000 1.093 5 S CA -0.554 57.642 58.200 -0.007 0.000 1.077 5 S CB -0.483 62.721 63.200 0.006 0.000 0.980 5 S HN 0.635 nan 8.310 nan 0.000 0.494 6 I N 5.023 125.561 120.570 -0.052 0.000 2.354 6 I HA 0.365 4.546 4.170 0.019 0.000 0.292 6 I C 0.037 176.090 176.117 -0.107 0.000 0.989 6 I CA -0.851 60.396 61.300 -0.088 0.000 1.188 6 I CB 1.821 39.777 38.000 -0.074 0.000 1.342 6 I HN 0.301 nan 8.210 nan 0.000 0.457 7 V N 6.582 126.391 119.914 -0.175 0.000 2.498 7 V HA 0.521 4.653 4.120 0.019 0.000 0.279 7 V C 0.504 176.501 176.094 -0.161 0.000 1.048 7 V CA -0.338 61.844 62.300 -0.196 0.000 0.967 7 V CB 1.452 33.018 31.823 -0.429 0.000 0.988 7 V HN 0.838 nan 8.190 nan 0.000 0.473 8 A N 7.952 130.709 122.820 -0.104 0.000 2.798 8 A HA 0.449 4.780 4.320 0.019 0.000 0.316 8 A C -0.027 177.519 177.584 -0.064 0.000 1.506 8 A CA -0.249 51.736 52.037 -0.087 0.000 1.162 8 A CB -0.356 18.604 19.000 -0.067 0.000 1.138 8 A HN 0.887 nan 8.150 nan 0.000 0.532 9 I N 3.557 124.079 120.570 -0.080 0.000 2.529 9 I HA 0.212 4.394 4.170 0.019 0.000 0.284 9 I C 0.668 176.772 176.117 -0.020 0.000 1.082 9 I CA -0.422 60.852 61.300 -0.043 0.000 1.406 9 I CB 1.321 39.289 38.000 -0.054 0.000 1.405 9 I HN 0.552 nan 8.210 nan 0.000 0.548 10 V N 3.830 123.747 119.914 0.005 0.000 2.872 10 V HA 0.122 4.253 4.120 0.019 0.000 0.307 10 V C 0.263 176.352 176.094 -0.008 0.000 1.072 10 V CA -0.237 62.061 62.300 -0.004 0.000 1.148 10 V CB 0.608 32.431 31.823 -0.001 0.000 0.954 10 V HN 0.775 nan 8.190 nan 0.000 0.490 11 T N 7.241 121.785 114.554 -0.017 0.000 2.875 11 T HA 0.383 4.745 4.350 0.019 0.000 0.307 11 T C -2.311 172.384 174.700 -0.009 0.000 1.013 11 T CA -0.624 61.467 62.100 -0.014 0.000 0.970 11 T CB 0.572 69.426 68.868 -0.022 0.000 0.986 11 T HN 0.825 nan 8.240 nan 0.000 0.536 12 P HA 0.361 nan 4.420 nan 0.000 0.275 12 P C -0.688 176.608 177.300 -0.008 0.000 1.228 12 P CA -0.448 62.645 63.100 -0.012 0.000 0.786 12 P CB 0.784 32.473 31.700 -0.018 0.000 0.927 13 M N 1.469 121.064 119.600 -0.009 0.000 2.644 13 M HA 0.294 4.785 4.480 0.019 0.000 0.304 13 M C 0.358 176.655 176.300 -0.006 0.000 1.215 13 M CA -0.844 54.454 55.300 -0.004 0.000 0.871 13 M CB 1.894 34.494 32.600 0.000 0.000 1.740 13 M HN 0.341 nan 8.290 nan 0.000 0.464 14 D N 0.434 120.832 120.400 -0.003 0.000 2.414 14 D HA 0.065 4.716 4.640 0.019 0.000 0.259 14 D C 0.286 176.585 176.300 -0.001 0.000 1.269 14 D CA -0.158 53.840 54.000 -0.004 0.000 1.028 14 D CB 0.411 41.210 40.800 -0.002 0.000 1.093 14 D HN 0.665 nan 8.370 nan 0.000 0.545 15 E N -1.151 119.049 120.200 -0.001 0.000 2.338 15 E HA -0.100 4.261 4.350 0.019 0.000 0.197 15 E C 1.388 177.990 176.600 0.004 0.000 1.007 15 E CA 0.674 57.075 56.400 0.002 0.000 0.849 15 E CB 0.005 29.706 29.700 0.002 0.000 0.774 15 E HN 0.385 nan 8.360 nan 0.000 0.506 16 K N -0.569 119.833 120.400 0.004 0.000 2.487 16 K HA 0.072 4.404 4.320 0.019 0.000 0.192 16 K C 0.991 177.595 176.600 0.006 0.000 1.027 16 K CA 0.528 56.818 56.287 0.005 0.000 1.054 16 K CB 0.575 33.079 32.500 0.006 0.000 0.824 16 K HN 0.198 nan 8.250 nan 0.000 0.510 17 G N 1.894 110.697 108.800 0.006 0.000 2.132 17 G HA2 -0.191 3.781 3.960 0.019 0.000 0.234 17 G HA3 -0.191 3.781 3.960 0.019 0.000 0.234 17 G C -0.489 174.417 174.900 0.010 0.000 0.989 17 G CA -0.366 44.738 45.100 0.007 0.000 0.676 17 G HN 0.251 nan 8.290 nan 0.000 0.522 18 N N -0.420 118.286 118.700 0.010 0.000 2.370 18 N HA 0.483 5.234 4.740 0.019 0.000 0.303 18 N C 0.260 175.777 175.510 0.012 0.000 1.103 18 N CA -0.398 52.661 53.050 0.014 0.000 0.848 18 N CB 2.260 40.756 38.487 0.015 0.000 1.235 18 N HN 0.241 nan 8.380 nan 0.000 0.496 19 V N 1.153 121.077 119.914 0.016 0.000 2.644 19 V HA -0.102 4.030 4.120 0.019 0.000 0.305 19 V C 0.187 176.287 176.094 0.009 0.000 1.053 19 V CA -0.068 62.239 62.300 0.013 0.000 1.186 19 V CB -0.045 31.790 31.823 0.020 0.000 0.895 19 V HN 0.821 nan 8.190 nan 0.000 0.490 20 C N 7.929 127.230 119.300 0.003 0.000 2.225 20 C HA 0.431 4.902 4.460 0.019 0.000 0.328 20 C C 1.644 176.635 174.990 0.000 0.000 1.187 20 C CA -0.462 58.555 59.018 -0.001 0.000 1.665 20 C CB -0.262 27.473 27.740 -0.009 0.000 2.253 20 C HN 1.128 nan 8.230 nan 0.000 0.497 21 R N 4.180 124.682 120.500 0.004 0.000 2.081 21 R HA -0.080 4.271 4.340 0.019 0.000 0.235 21 R C 2.067 178.368 176.300 0.002 0.000 1.131 21 R CA 1.977 58.081 56.100 0.006 0.000 0.960 21 R CB -0.162 30.144 30.300 0.009 0.000 0.856 21 R HN 0.870 nan 8.270 nan 0.000 0.436 22 A N 0.178 122.996 122.820 -0.004 0.000 1.877 22 A HA -0.131 4.200 4.320 0.019 0.000 0.216 22 A C 2.206 179.781 177.584 -0.015 0.000 1.186 22 A CA 1.917 53.948 52.037 -0.009 0.000 0.620 22 A CB -0.582 18.410 19.000 -0.014 0.000 0.822 22 A HN 0.434 nan 8.150 nan 0.000 0.443 23 S N -0.550 115.139 115.700 -0.019 0.000 2.368 23 S HA -0.129 4.352 4.470 0.019 0.000 0.225 23 S C 1.858 176.450 174.600 -0.014 0.000 1.030 23 S CA 1.403 59.586 58.200 -0.029 0.000 0.999 23 S CB -0.420 62.759 63.200 -0.034 0.000 0.844 23 S HN 0.462 nan 8.310 nan 0.000 0.459 24 L N 2.284 123.507 121.223 -0.000 0.000 2.017 24 L HA -0.036 4.315 4.340 0.019 0.000 0.208 24 L C 2.212 179.099 176.870 0.027 0.000 1.073 24 L CA 1.884 56.734 54.840 0.017 0.000 0.745 24 L CB -0.690 41.379 42.059 0.016 0.000 0.894 24 L HN 0.163 nan 8.230 nan 0.000 0.432 25 K N -0.266 120.144 120.400 0.017 0.000 2.034 25 K HA -0.318 4.013 4.320 0.019 0.000 0.214 25 K C 2.352 178.963 176.600 0.020 0.000 1.051 25 K CA 2.299 58.597 56.287 0.018 0.000 0.931 25 K CB -0.261 32.245 32.500 0.009 0.000 0.715 25 K HN 0.300 nan 8.250 nan 0.000 0.446 26 K N 0.595 120.997 120.400 0.002 0.000 2.044 26 K HA -0.152 4.179 4.320 0.019 0.000 0.210 26 K C 2.220 178.824 176.600 0.006 0.000 1.049 26 K CA 1.619 57.900 56.287 -0.010 0.000 0.927 26 K CB -0.119 32.355 32.500 -0.043 0.000 0.713 26 K HN 0.187 nan 8.250 nan 0.000 0.443 27 L N 0.533 121.766 121.223 0.016 0.000 2.046 27 L HA -0.191 4.160 4.340 0.019 0.000 0.208 27 L C 2.380 179.352 176.870 0.170 0.000 1.077 27 L CA 1.211 56.093 54.840 0.071 0.000 0.747 27 L CB -0.353 41.767 42.059 0.102 0.000 0.896 27 L HN 0.252 nan 8.230 nan 0.000 0.432 28 I N -0.415 120.243 120.570 0.146 0.000 2.252 28 I HA -0.273 3.908 4.170 0.019 0.000 0.245 28 I C 2.077 178.255 176.117 0.103 0.000 1.102 28 I CA 1.044 62.438 61.300 0.156 0.000 1.385 28 I CB -0.408 37.645 38.000 0.088 0.000 1.064 28 I HN 0.241 nan 8.210 nan 0.000 0.414 29 D N 0.274 120.713 120.400 0.065 0.000 2.149 29 D HA -0.249 4.402 4.640 0.019 0.000 0.198 29 D C 1.919 178.242 176.300 0.038 0.000 0.990 29 D CA 1.355 55.380 54.000 0.041 0.000 0.839 29 D CB -0.366 40.452 40.800 0.031 0.000 0.948 29 D HN 0.380 nan 8.370 nan 0.000 0.460 30 Y N 1.169 121.395 120.300 -0.122 0.000 2.207 30 Y HA -0.246 4.316 4.550 0.020 0.000 0.287 30 Y C 2.265 178.015 175.900 -0.252 0.000 1.156 30 Y CA 1.731 59.703 58.100 -0.214 0.000 1.182 30 Y CB -0.279 37.995 38.460 -0.309 0.000 0.979 30 Y HN 0.140 nan 8.280 nan 0.000 0.521 31 H N -1.358 117.637 119.070 -0.125 0.000 2.436 31 H HA -0.045 4.522 4.556 0.018 0.000 0.294 31 H C 2.505 177.737 175.328 -0.159 0.000 1.048 31 H CA 1.517 57.437 56.048 -0.213 0.000 1.353 31 H CB -0.425 29.286 29.762 -0.085 0.000 1.414 31 H HN 0.332 nan 8.280 nan 0.000 0.536 32 V N 1.151 121.063 119.914 -0.003 0.000 2.307 32 V HA -0.205 3.926 4.120 0.019 0.000 0.245 32 V C 2.790 178.849 176.094 -0.059 0.000 1.045 32 V CA 1.587 63.874 62.300 -0.022 0.000 1.024 32 V CB -0.949 30.870 31.823 -0.006 0.000 0.651 32 V HN 0.433 nan 8.190 nan 0.000 0.449 33 A N -0.769 122.002 122.820 -0.081 0.000 1.969 33 A HA -0.164 4.167 4.320 0.019 0.000 0.218 33 A C 2.417 179.928 177.584 -0.122 0.000 1.169 33 A CA 2.081 54.069 52.037 -0.082 0.000 0.635 33 A CB -0.482 18.483 19.000 -0.058 0.000 0.810 33 A HN 0.493 nan 8.150 nan 0.000 0.445 34 S N -2.020 113.551 115.700 -0.215 0.000 2.470 34 S HA 0.322 4.803 4.470 0.019 0.000 0.225 34 S C 1.416 175.933 174.600 -0.139 0.000 1.006 34 S CA 0.943 58.994 58.200 -0.247 0.000 0.934 34 S CB 0.101 62.991 63.200 -0.515 0.000 0.778 34 S HN 1.628 nan 8.310 nan 0.000 0.517 35 G N 1.566 110.307 108.800 -0.099 0.000 2.131 35 G HA2 -0.217 3.754 3.960 0.019 0.000 0.223 35 G HA3 -0.217 3.754 3.960 0.019 0.000 0.223 35 G C 0.090 174.960 174.900 -0.049 0.000 0.990 35 G CA 0.061 45.124 45.100 -0.062 0.000 0.671 35 G HN 0.431 nan 8.290 nan 0.000 0.521 36 T N 1.085 115.614 114.554 -0.042 0.000 2.940 36 T HA 0.377 4.739 4.350 0.019 0.000 0.309 36 T C 1.638 176.305 174.700 -0.054 0.000 1.056 36 T CA 0.720 62.802 62.100 -0.030 0.000 1.137 36 T CB 1.389 70.265 68.868 0.014 0.000 0.976 36 T HN 0.222 nan 8.240 nan 0.000 0.547 37 S N 1.338 116.998 115.700 -0.067 0.000 2.425 37 S HA 0.389 4.871 4.470 0.019 0.000 0.225 37 S C 0.837 175.367 174.600 -0.116 0.000 1.024 37 S CA 0.336 58.486 58.200 -0.083 0.000 0.951 37 S CB 0.109 63.264 63.200 -0.075 0.000 0.796 37 S HN 0.963 nan 8.310 nan 0.000 0.498 38 A N 0.227 122.972 122.820 -0.125 0.000 2.586 38 A HA 0.704 5.035 4.320 0.019 0.000 0.291 38 A C -1.813 175.677 177.584 -0.156 0.000 1.062 38 A CA -0.757 51.193 52.037 -0.145 0.000 0.666 38 A CB 0.644 19.538 19.000 -0.177 0.000 1.281 38 A HN 0.179 nan 8.150 nan 0.000 0.421 39 I N 0.995 121.477 120.570 -0.147 0.000 2.378 39 I HA 0.423 4.604 4.170 0.019 0.000 0.291 39 I C -0.674 175.369 176.117 -0.123 0.000 0.992 39 I CA -0.997 60.208 61.300 -0.158 0.000 1.154 39 I CB 1.925 39.844 38.000 -0.135 0.000 1.315 39 I HN 0.323 nan 8.210 nan 0.000 0.448 40 V N 5.166 125.006 119.914 -0.124 0.000 2.385 40 V HA 0.176 4.308 4.120 0.019 0.000 0.269 40 V C 0.352 176.384 176.094 -0.103 0.000 1.043 40 V CA -0.140 62.098 62.300 -0.104 0.000 0.906 40 V CB 1.317 33.075 31.823 -0.108 0.000 0.995 40 V HN 0.762 nan 8.190 nan 0.000 0.467 41 S N 4.054 119.691 115.700 -0.105 0.000 2.429 41 S HA 0.457 4.938 4.470 0.019 0.000 0.302 41 S C 0.148 174.670 174.600 -0.131 0.000 1.115 41 S CA -0.410 57.725 58.200 -0.107 0.000 1.095 41 S CB 0.716 63.851 63.200 -0.109 0.000 0.987 41 S HN 1.107 nan 8.310 nan 0.000 0.474 42 V N 3.754 123.579 119.914 -0.150 0.000 5.961 42 V HA -0.197 3.935 4.120 0.019 0.000 0.311 42 V C 1.075 177.058 176.094 -0.185 0.000 0.552 42 V CA 0.935 63.082 62.300 -0.255 0.000 0.641 42 V CB -2.680 28.779 31.823 -0.606 0.000 0.286 42 V HN 0.939 nan 8.190 nan 0.000 0.939 43 G N 0.479 109.228 108.800 -0.085 0.000 2.531 43 G HA2 0.425 4.397 3.960 0.019 0.000 0.253 43 G HA3 0.425 4.397 3.960 0.019 0.000 0.253 43 G C 1.004 175.915 174.900 0.019 0.000 1.439 43 G CA 0.448 45.542 45.100 -0.009 0.000 1.056 43 G HN 0.442 nan 8.290 nan 0.000 0.555 44 T N 0.235 114.846 114.554 0.094 0.000 2.665 44 T HA -0.159 4.202 4.350 0.019 0.000 0.268 44 T C 2.541 177.268 174.700 0.045 0.000 1.035 44 T CA 2.135 64.293 62.100 0.097 0.000 1.151 44 T CB -0.567 68.419 68.868 0.196 0.000 0.862 44 T HN 0.413 nan 8.240 nan 0.000 0.438 45 T N 0.956 115.530 114.554 0.034 0.000 2.915 45 T HA 0.044 4.405 4.350 0.019 0.000 0.269 45 T C 1.994 176.686 174.700 -0.013 0.000 1.071 45 T CA 1.049 63.157 62.100 0.012 0.000 1.132 45 T CB -0.432 68.440 68.868 0.008 0.000 0.878 45 T HN 0.523 nan 8.240 nan 0.000 0.479 46 G N 0.560 109.342 108.800 -0.030 0.000 3.181 46 G HA2 0.157 4.128 3.960 0.019 0.000 0.219 46 G HA3 0.157 4.128 3.960 0.019 0.000 0.219 46 G C 0.131 174.997 174.900 -0.056 0.000 1.182 46 G CA -0.265 44.804 45.100 -0.051 0.000 0.791 46 G HN 0.555 nan 8.290 nan 0.000 0.537 47 E N -0.196 119.983 120.200 -0.036 0.000 2.389 47 E HA -0.269 4.093 4.350 0.019 0.000 0.243 47 E C 1.841 178.417 176.600 -0.040 0.000 1.154 47 E CA 0.231 56.612 56.400 -0.030 0.000 0.723 47 E CB -1.500 28.187 29.700 -0.021 0.000 1.261 47 E HN 0.632 nan 8.360 nan 0.000 0.390 48 S N -0.937 114.728 115.700 -0.057 0.000 2.402 48 S HA -0.254 4.227 4.470 0.019 0.000 0.233 48 S C 2.138 176.764 174.600 0.042 0.000 1.030 48 S CA 1.032 59.209 58.200 -0.039 0.000 1.003 48 S CB -0.138 63.060 63.200 -0.004 0.000 0.813 48 S HN 0.544 nan 8.310 nan 0.000 0.477 49 A N 1.932 124.747 122.820 -0.009 0.000 1.978 49 A HA -0.049 4.282 4.320 0.019 0.000 0.220 49 A C 2.411 179.988 177.584 -0.011 0.000 1.170 49 A CA 1.981 53.995 52.037 -0.039 0.000 0.636 49 A CB -1.145 17.793 19.000 -0.104 0.000 0.810 49 A HN 0.799 nan 8.150 nan 0.000 0.448 50 T N -4.064 110.489 114.554 -0.001 0.000 3.044 50 T HA 0.496 4.857 4.350 0.019 0.000 0.260 50 T C 0.048 174.765 174.700 0.029 0.000 1.019 50 T CA -0.355 61.746 62.100 0.003 0.000 0.921 50 T CB -0.039 68.823 68.868 -0.009 0.000 1.053 50 T HN -0.008 nan 8.240 nan 0.000 0.533 51 L N 4.207 125.463 121.223 0.057 0.000 2.307 51 L HA 0.513 4.864 4.340 0.019 0.000 0.282 51 L C 0.247 177.211 176.870 0.157 0.000 1.051 51 L CA -0.863 54.035 54.840 0.096 0.000 0.804 51 L CB 1.099 43.215 42.059 0.096 0.000 1.197 51 L HN 0.392 nan 8.230 nan 0.000 0.431 52 N N 0.935 119.715 118.700 0.134 0.000 2.347 52 N HA 0.048 4.800 4.740 0.019 0.000 0.253 52 N C 0.894 176.569 175.510 0.274 0.000 1.274 52 N CA 0.094 53.224 53.050 0.133 0.000 0.941 52 N CB 0.143 38.663 38.487 0.056 0.000 1.200 52 N HN 0.576 nan 8.380 nan 0.000 0.514 53 H N -1.540 117.587 119.070 0.095 0.000 2.387 53 H HA -0.092 4.475 4.556 0.019 0.000 0.299 53 H C 0.411 175.771 175.328 0.052 0.000 1.090 53 H CA 1.082 57.164 56.048 0.056 0.000 1.332 53 H CB 0.267 30.022 29.762 -0.011 0.000 1.386 53 H HN 0.596 nan 8.280 nan 0.000 0.516 54 D N 0.801 121.304 120.400 0.172 0.000 2.097 54 D HA -0.124 4.527 4.640 0.019 0.000 0.197 54 D C 1.950 178.332 176.300 0.138 0.000 0.984 54 D CA 0.989 55.056 54.000 0.111 0.000 0.826 54 D CB -0.204 40.640 40.800 0.073 0.000 0.973 54 D HN 0.534 nan 8.370 nan 0.000 0.460 55 E N -0.110 120.179 120.200 0.148 0.000 2.085 55 E HA -0.215 4.146 4.350 0.019 0.000 0.194 55 E C 2.057 178.781 176.600 0.207 0.000 0.994 55 E CA 0.927 57.413 56.400 0.144 0.000 0.801 55 E CB -0.270 29.498 29.700 0.114 0.000 0.743 55 E HN 0.533 nan 8.360 nan 0.000 0.453 56 H N 0.235 119.388 119.070 0.139 0.000 2.290 56 H HA -0.130 4.437 4.556 0.019 0.000 0.298 56 H C 2.146 177.601 175.328 0.211 0.000 1.087 56 H CA 1.364 57.510 56.048 0.163 0.000 1.291 56 H CB 0.023 29.905 29.762 0.201 0.000 1.369 56 H HN 0.185 nan 8.280 nan 0.000 0.492 57 A N 0.801 123.861 122.820 0.400 0.000 1.908 57 A HA -0.228 4.104 4.320 0.019 0.000 0.218 57 A C 2.013 179.768 177.584 0.286 0.000 1.181 57 A CA 1.990 54.258 52.037 0.385 0.000 0.627 57 A CB -0.530 18.523 19.000 0.089 0.000 0.818 57 A HN 0.580 nan 8.150 nan 0.000 0.445 58 D N -0.321 120.192 120.400 0.189 0.000 2.123 58 D HA -0.116 4.536 4.640 0.019 0.000 0.196 58 D C 2.023 178.396 176.300 0.122 0.000 0.992 58 D CA 1.498 55.577 54.000 0.132 0.000 0.833 58 D CB -0.473 40.385 40.800 0.097 0.000 0.954 58 D HN 0.235 nan 8.370 nan 0.000 0.455 59 V N 0.465 120.456 119.914 0.128 0.000 2.358 59 V HA -0.192 3.939 4.120 0.019 0.000 0.246 59 V C 2.616 178.753 176.094 0.071 0.000 1.047 59 V CA 0.951 63.300 62.300 0.081 0.000 1.035 59 V CB -0.445 31.406 31.823 0.047 0.000 0.658 59 V HN 0.067 nan 8.190 nan 0.000 0.452 60 V N -0.436 119.546 119.914 0.113 0.000 2.332 60 V HA -0.304 3.827 4.120 0.019 0.000 0.248 60 V C 2.523 178.654 176.094 0.061 0.000 1.055 60 V CA 1.971 64.296 62.300 0.042 0.000 1.038 60 V CB -0.643 31.140 31.823 -0.067 0.000 0.651 60 V HN 0.413 nan 8.190 nan 0.000 0.450 61 M N -1.278 118.397 119.600 0.125 0.000 2.175 61 M HA -0.141 4.350 4.480 0.019 0.000 0.264 61 M C 2.148 178.486 176.300 0.062 0.000 1.063 61 M CA 1.799 57.160 55.300 0.103 0.000 1.119 61 M CB -1.051 31.619 32.600 0.117 0.000 1.377 61 M HN 0.369 nan 8.290 nan 0.000 0.415 62 M N -0.390 119.244 119.600 0.057 0.000 2.200 62 M HA -0.150 4.341 4.480 0.019 0.000 0.265 62 M C 1.823 178.140 176.300 0.028 0.000 1.066 62 M CA 1.440 56.764 55.300 0.040 0.000 1.127 62 M CB -0.119 32.506 32.600 0.040 0.000 1.379 62 M HN 0.207 nan 8.290 nan 0.000 0.420 63 T N 1.315 115.883 114.554 0.023 0.000 2.746 63 T HA -0.136 4.225 4.350 0.019 0.000 0.267 63 T C 1.627 176.330 174.700 0.005 0.000 1.039 63 T CA 1.099 63.205 62.100 0.010 0.000 1.142 63 T CB -0.269 68.595 68.868 -0.007 0.000 0.866 63 T HN 0.218 nan 8.240 nan 0.000 0.444 64 L N 1.636 122.862 121.223 0.005 0.000 2.017 64 L HA -0.065 4.286 4.340 0.019 0.000 0.208 64 L C 2.198 179.074 176.870 0.011 0.000 1.073 64 L CA 1.791 56.633 54.840 0.004 0.000 0.745 64 L CB -1.123 40.945 42.059 0.015 0.000 0.894 64 L HN 0.240 nan 8.230 nan 0.000 0.432 65 D N -0.991 119.420 120.400 0.019 0.000 2.103 65 D HA -0.243 4.408 4.640 0.019 0.000 0.190 65 D C 2.254 178.562 176.300 0.014 0.000 0.997 65 D CA 1.727 55.739 54.000 0.018 0.000 0.833 65 D CB -0.136 40.678 40.800 0.023 0.000 0.961 65 D HN 0.347 nan 8.370 nan 0.000 0.447 66 L N -0.121 121.111 121.223 0.015 0.000 2.141 66 L HA -0.034 4.317 4.340 0.019 0.000 0.209 66 L C 2.560 179.438 176.870 0.013 0.000 1.094 66 L CA 0.864 55.713 54.840 0.015 0.000 0.763 66 L CB -0.442 41.628 42.059 0.019 0.000 0.908 66 L HN 0.109 nan 8.230 nan 0.000 0.437 67 A N -0.617 122.208 122.820 0.009 0.000 1.933 67 A HA -0.258 4.073 4.320 0.019 0.000 0.218 67 A C 1.216 178.799 177.584 -0.001 0.000 1.175 67 A CA 1.388 53.427 52.037 0.003 0.000 0.628 67 A CB -0.392 18.603 19.000 -0.008 0.000 0.814 67 A HN 0.532 nan 8.150 nan 0.000 0.444 68 D N -3.170 117.230 120.400 0.000 0.000 2.723 68 D HA -0.120 4.531 4.640 0.019 0.000 0.236 68 D C 0.902 177.199 176.300 -0.006 0.000 1.138 68 D CA 1.870 55.869 54.000 -0.000 0.000 0.676 68 D CB -1.609 39.192 40.800 0.001 0.000 1.069 68 D HN 1.478 nan 8.370 nan 0.000 0.430 69 G N -0.443 108.351 108.800 -0.010 0.000 2.189 69 G HA2 -0.442 3.529 3.960 0.019 0.000 0.267 69 G HA3 -0.442 3.529 3.960 0.019 0.000 0.267 69 G C 1.174 176.061 174.900 -0.023 0.000 0.975 69 G CA 0.764 45.854 45.100 -0.017 0.000 0.644 69 G HN 0.587 nan 8.290 nan 0.000 0.537 70 R N -0.679 119.809 120.500 -0.020 0.000 2.246 70 R HA 0.515 4.867 4.340 0.019 0.000 0.199 70 R C 1.007 177.288 176.300 -0.032 0.000 0.984 70 R CA 1.024 57.111 56.100 -0.022 0.000 1.015 70 R CB 0.640 30.932 30.300 -0.014 0.000 0.930 70 R HN 0.561 nan 8.270 nan 0.000 0.475 71 I N 0.966 121.513 120.570 -0.038 0.000 2.680 71 I HA 0.315 4.496 4.170 0.019 0.000 0.291 71 I C -2.832 173.242 176.117 -0.072 0.000 1.244 71 I CA -2.736 58.532 61.300 -0.054 0.000 1.042 71 I CB 2.518 40.496 38.000 -0.037 0.000 1.277 71 I HN -0.171 nan 8.210 nan 0.000 0.423 72 P HA 0.277 nan 4.420 nan 0.000 0.272 72 P C -1.376 175.853 177.300 -0.119 0.000 1.223 72 P CA -0.281 62.741 63.100 -0.129 0.000 0.784 72 P CB 0.922 32.496 31.700 -0.211 0.000 0.923 73 V N 3.555 123.408 119.914 -0.101 0.000 2.531 73 V HA 0.375 4.506 4.120 0.019 0.000 0.301 73 V C 0.004 176.051 176.094 -0.079 0.000 1.034 73 V CA -0.434 61.813 62.300 -0.088 0.000 0.865 73 V CB 1.590 33.369 31.823 -0.073 0.000 0.995 73 V HN 0.385 nan 8.190 nan 0.000 0.424 74 I N 3.950 124.476 120.570 -0.073 0.000 2.354 74 I HA 0.675 4.856 4.170 0.019 0.000 0.292 74 I C 0.589 176.646 176.117 -0.101 0.000 0.989 74 I CA -0.354 60.923 61.300 -0.039 0.000 1.188 74 I CB 1.798 39.808 38.000 0.017 0.000 1.342 74 I HN 0.693 nan 8.210 nan 0.000 0.457 75 A N 4.762 127.485 122.820 -0.162 0.000 2.331 75 A HA 0.648 4.979 4.320 0.019 0.000 0.283 75 A C 0.471 178.004 177.584 -0.085 0.000 1.142 75 A CA -0.398 51.478 52.037 -0.268 0.000 0.812 75 A CB 0.419 18.969 19.000 -0.749 0.000 1.074 75 A HN 0.840 nan 8.150 nan 0.000 0.497 76 G N 0.743 109.546 108.800 0.004 0.000 2.378 76 G HA2 0.420 4.391 3.960 0.019 0.000 0.255 76 G HA3 0.420 4.391 3.960 0.019 0.000 0.255 76 G C 0.624 175.688 174.900 0.274 0.000 1.270 76 G CA 0.537 45.716 45.100 0.131 0.000 0.876 76 G HN 1.246 nan 8.290 nan 0.000 0.521 77 T N -0.444 114.260 114.554 0.251 0.000 3.209 77 T HA 0.341 4.702 4.350 0.019 0.000 0.295 77 T C 1.010 175.854 174.700 0.240 0.000 0.977 77 T CA 0.233 62.475 62.100 0.236 0.000 0.922 77 T CB 0.396 69.385 68.868 0.203 0.000 1.152 77 T HN 0.743 nan 8.240 nan 0.000 0.527 78 G N 0.936 109.924 108.800 0.313 0.000 2.441 78 G HA2 0.563 4.534 3.960 0.019 0.000 0.243 78 G HA3 0.563 4.534 3.960 0.019 0.000 0.243 78 G C -0.250 174.870 174.900 0.368 0.000 1.281 78 G CA 0.005 45.318 45.100 0.356 0.000 0.854 78 G HN 0.875 nan 8.290 nan 0.000 0.560 79 A N 2.261 125.277 122.820 0.326 0.000 2.594 79 A HA 0.594 4.926 4.320 0.019 0.000 0.295 79 A C 0.785 178.388 177.584 0.032 0.000 1.071 79 A CA -0.754 51.456 52.037 0.288 0.000 0.685 79 A CB 1.216 20.370 19.000 0.258 0.000 1.285 79 A HN 0.465 nan 8.150 nan 0.000 0.405 80 N N 0.389 118.922 118.700 -0.279 0.000 2.309 80 N HA 0.007 4.758 4.740 0.019 0.000 0.182 80 N C 0.653 176.032 175.510 -0.218 0.000 1.018 80 N CA 1.555 54.308 53.050 -0.495 0.000 0.876 80 N CB -0.122 38.069 38.487 -0.495 0.000 0.972 80 N HN 0.865 nan 8.380 nan 0.000 0.434 81 A N -0.630 122.165 122.820 -0.042 0.000 2.292 81 A HA 0.426 4.757 4.320 0.019 0.000 0.319 81 A C 1.111 178.738 177.584 0.071 0.000 1.206 81 A CA -0.533 51.501 52.037 -0.004 0.000 0.835 81 A CB 0.641 19.646 19.000 0.008 0.000 1.164 81 A HN 0.137 nan 8.150 nan 0.000 0.505 82 T N 2.220 116.822 114.554 0.081 0.000 2.746 82 T HA -0.145 4.217 4.350 0.019 0.000 0.267 82 T C 2.240 176.886 174.700 -0.089 0.000 1.039 82 T CA 2.046 64.151 62.100 0.009 0.000 1.142 82 T CB -0.241 68.627 68.868 0.000 0.000 0.866 82 T HN 0.900 nan 8.240 nan 0.000 0.444 83 A N 1.683 124.465 122.820 -0.063 0.000 1.908 83 A HA -0.199 4.133 4.320 0.019 0.000 0.218 83 A C 2.260 179.811 177.584 -0.054 0.000 1.181 83 A CA 2.032 54.020 52.037 -0.081 0.000 0.627 83 A CB -0.590 18.380 19.000 -0.050 0.000 0.818 83 A HN 0.708 nan 8.150 nan 0.000 0.445 84 E N -0.225 119.978 120.200 0.006 0.000 2.112 84 E HA 0.028 4.389 4.350 0.019 0.000 0.190 84 E C 2.045 178.680 176.600 0.058 0.000 0.979 84 E CA 0.884 57.329 56.400 0.075 0.000 0.814 84 E CB -0.319 29.465 29.700 0.139 0.000 0.762 84 E HN 0.456 nan 8.360 nan 0.000 0.460 85 A N 1.588 124.426 122.820 0.030 0.000 1.908 85 A HA -0.147 4.185 4.320 0.019 0.000 0.218 85 A C 2.204 179.749 177.584 -0.065 0.000 1.181 85 A CA 1.428 53.463 52.037 -0.003 0.000 0.627 85 A CB -0.664 18.302 19.000 -0.057 0.000 0.818 85 A HN 0.359 nan 8.150 nan 0.000 0.445 86 I N -0.405 120.089 120.570 -0.126 0.000 2.179 86 I HA -0.242 3.939 4.170 0.019 0.000 0.242 86 I C 2.925 178.974 176.117 -0.114 0.000 1.088 86 I CA 1.653 62.856 61.300 -0.161 0.000 1.357 86 I CB -0.257 37.539 38.000 -0.340 0.000 1.051 86 I HN 0.482 nan 8.210 nan 0.000 0.409 87 S N 1.042 116.682 115.700 -0.099 0.000 2.368 87 S HA -0.195 4.286 4.470 0.019 0.000 0.225 87 S C 2.086 176.598 174.600 -0.147 0.000 1.030 87 S CA 1.206 59.352 58.200 -0.090 0.000 0.999 87 S CB -0.406 62.769 63.200 -0.043 0.000 0.844 87 S HN 0.323 nan 8.310 nan 0.000 0.459 88 L N 1.866 122.982 121.223 -0.178 0.000 2.046 88 L HA -0.015 4.336 4.340 0.019 0.000 0.208 88 L C 2.478 179.203 176.870 -0.241 0.000 1.077 88 L CA 2.421 57.064 54.840 -0.329 0.000 0.747 88 L CB -1.432 40.377 42.059 -0.418 0.000 0.896 88 L HN 0.344 nan 8.230 nan 0.000 0.432 89 T N -0.925 113.596 114.554 -0.054 0.000 2.746 89 T HA -0.228 4.133 4.350 0.019 0.000 0.267 89 T C 1.816 176.509 174.700 -0.012 0.000 1.039 89 T CA 1.678 63.822 62.100 0.073 0.000 1.142 89 T CB -0.206 68.703 68.868 0.068 0.000 0.866 89 T HN 0.466 nan 8.240 nan 0.000 0.444 90 Q N 0.515 120.264 119.800 -0.084 0.000 2.124 90 Q HA -0.052 4.299 4.340 0.019 0.000 0.202 90 Q C 2.530 178.424 176.000 -0.178 0.000 0.977 90 Q CA 1.079 56.831 55.803 -0.085 0.000 0.850 90 Q CB -0.186 28.513 28.738 -0.064 0.000 0.901 90 Q HN 0.446 nan 8.270 nan 0.000 0.429 91 R N -0.481 119.790 120.500 -0.382 0.000 2.170 91 R HA -0.160 4.191 4.340 0.019 0.000 0.242 91 R C 1.020 176.993 176.300 -0.545 0.000 1.145 91 R CA 1.259 57.010 56.100 -0.582 0.000 0.984 91 R CB -0.041 29.674 30.300 -0.974 0.000 0.869 91 R HN 0.241 nan 8.270 nan 0.000 0.455 92 F N -0.303 119.634 119.950 -0.021 0.000 2.678 92 F HA 0.202 4.741 4.527 0.019 0.000 0.305 92 F C 0.222 176.027 175.800 0.008 0.000 1.090 92 F CA -0.941 57.058 58.000 -0.003 0.000 1.272 92 F CB -0.163 38.839 39.000 0.003 0.000 1.060 92 F HN -0.241 nan 8.300 nan 0.000 0.576 93 N N 1.924 120.690 118.700 0.110 0.000 2.411 93 N HA -0.071 4.681 4.740 0.019 0.000 0.261 93 N C 0.438 175.988 175.510 0.067 0.000 1.248 93 N CA 0.824 53.922 53.050 0.080 0.000 0.885 93 N CB 0.040 38.554 38.487 0.045 0.000 1.062 93 N HN 0.172 nan 8.380 nan 0.000 0.471 94 D N -0.639 119.802 120.400 0.068 0.000 3.041 94 D HA -0.164 4.488 4.640 0.019 0.000 0.220 94 D C 0.597 176.937 176.300 0.067 0.000 1.157 94 D CA 1.268 55.301 54.000 0.056 0.000 0.876 94 D CB -1.024 39.799 40.800 0.037 0.000 1.107 94 D HN 0.630 nan 8.370 nan 0.000 0.422 95 S N -1.566 114.193 115.700 0.100 0.000 2.478 95 S HA 0.322 4.803 4.470 0.019 0.000 0.222 95 S C 1.818 176.464 174.600 0.077 0.000 1.008 95 S CA 1.329 59.597 58.200 0.113 0.000 0.928 95 S CB 1.152 64.475 63.200 0.206 0.000 0.781 95 S HN 0.797 nan 8.310 nan 0.000 0.518 96 G N 1.818 110.656 108.800 0.063 0.000 2.195 96 G HA2 -0.216 3.755 3.960 0.019 0.000 0.224 96 G HA3 -0.216 3.755 3.960 0.019 0.000 0.224 96 G C 0.137 175.052 174.900 0.025 0.000 0.990 96 G CA -0.164 44.959 45.100 0.038 0.000 0.639 96 G HN 0.989 nan 8.290 nan 0.000 0.514 97 I N -0.052 120.538 120.570 0.032 0.000 2.836 97 I HA 0.519 4.700 4.170 0.019 0.000 0.285 97 I C 1.823 177.957 176.117 0.028 0.000 1.174 97 I CA -0.244 61.057 61.300 0.001 0.000 1.405 97 I CB 1.144 39.117 38.000 -0.046 0.000 1.385 97 I HN 0.338 nan 8.210 nan 0.000 0.594 98 V N 1.689 121.616 119.914 0.022 0.000 3.354 98 V HA 0.583 4.715 4.120 0.019 0.000 0.258 98 V C 0.811 177.044 176.094 0.231 0.000 1.159 98 V CA 0.801 63.144 62.300 0.072 0.000 1.125 98 V CB -0.945 30.844 31.823 -0.057 0.000 0.774 98 V HN 1.155 nan 8.190 nan 0.000 0.464 99 G N -1.746 107.174 108.800 0.199 0.000 2.506 99 G HA2 0.485 4.457 3.960 0.019 0.000 0.292 99 G HA3 0.485 4.457 3.960 0.019 0.000 0.292 99 G C -1.699 173.259 174.900 0.098 0.000 1.425 99 G CA -0.026 45.192 45.100 0.198 0.000 0.788 99 G HN 0.250 nan 8.290 nan 0.000 0.490 100 C N -0.249 119.088 119.300 0.061 0.000 2.455 100 C HA 0.723 5.194 4.460 0.019 0.000 0.320 100 C C -0.182 174.839 174.990 0.051 0.000 1.226 100 C CA -0.643 58.407 59.018 0.053 0.000 1.569 100 C CB 0.734 28.526 27.740 0.087 0.000 2.200 100 C HN 0.745 nan 8.230 nan 0.000 0.491 101 L N 2.962 124.222 121.223 0.062 0.000 2.257 101 L HA 0.593 4.944 4.340 0.019 0.000 0.290 101 L C 0.250 177.240 176.870 0.200 0.000 1.044 101 L CA 0.727 55.615 54.840 0.081 0.000 0.810 101 L CB 1.012 43.079 42.059 0.014 0.000 1.193 101 L HN 0.811 nan 8.230 nan 0.000 0.425 102 T N 4.954 119.665 114.554 0.262 0.000 2.864 102 T HA 0.379 4.740 4.350 0.019 0.000 0.299 102 T C -0.778 174.241 174.700 0.532 0.000 1.011 102 T CA -0.393 61.943 62.100 0.394 0.000 0.975 102 T CB 0.734 69.842 68.868 0.399 0.000 0.962 102 T HN 0.453 nan 8.240 nan 0.000 0.448 103 V N 6.418 126.625 119.914 0.488 0.000 2.775 103 V HA 0.479 4.610 4.120 0.019 0.000 0.299 103 V C 1.018 177.359 176.094 0.412 0.000 1.062 103 V CA -0.001 62.485 62.300 0.311 0.000 1.063 103 V CB 1.149 33.018 31.823 0.076 0.000 0.994 103 V HN 1.108 nan 8.190 nan 0.000 0.483 104 T N 5.663 120.429 114.554 0.354 0.000 2.934 104 T HA 0.194 4.555 4.350 0.019 0.000 0.306 104 T C -2.481 172.217 174.700 -0.003 0.000 1.042 104 T CA -0.953 61.300 62.100 0.256 0.000 1.145 104 T CB 0.520 69.509 68.868 0.203 0.000 0.982 104 T HN 0.634 nan 8.240 nan 0.000 0.544 105 P HA 0.050 nan 4.420 nan 0.000 0.259 105 P C -0.640 176.520 177.300 -0.233 0.000 1.163 105 P CA 0.156 62.990 63.100 -0.444 0.000 0.760 105 P CB -0.196 31.135 31.700 -0.614 0.000 0.762 106 Y N 1.548 121.862 120.300 0.024 0.000 2.376 106 Y HA 0.502 5.063 4.550 0.019 0.000 0.325 106 Y C 1.184 177.226 175.900 0.238 0.000 1.199 106 Y CA -1.077 57.076 58.100 0.089 0.000 1.206 106 Y CB 0.300 38.804 38.460 0.073 0.000 1.229 106 Y HN 0.595 nan 8.280 nan 0.000 0.480 107 W N 2.234 123.590 121.300 0.095 0.000 0.538 107 W HA -0.362 4.309 4.660 0.019 0.000 0.217 107 W C 0.839 177.343 176.519 -0.024 0.000 0.921 107 W CA 2.273 59.652 57.345 0.056 0.000 0.334 107 W CB -1.511 28.025 29.460 0.126 0.000 1.915 107 W HN 0.782 nan 8.180 nan 0.000 1.191 108 N N 0.948 119.593 118.700 -0.091 0.000 2.299 108 N HA 0.109 4.860 4.740 0.019 0.000 0.187 108 N C 0.446 175.871 175.510 -0.142 0.000 1.099 108 N CA 0.963 53.874 53.050 -0.231 0.000 0.867 108 N CB -0.530 37.773 38.487 -0.306 0.000 0.974 108 N HN 0.377 nan 8.380 nan 0.000 0.477 109 R N 0.393 120.845 120.500 -0.080 0.000 3.022 109 R HA -0.111 4.241 4.340 0.019 0.000 0.248 109 R C -2.132 174.126 176.300 -0.069 0.000 0.874 109 R CA 0.203 56.272 56.100 -0.052 0.000 0.626 109 R CB -1.747 28.538 30.300 -0.024 0.000 1.255 109 R HN 0.436 nan 8.270 nan 0.000 0.496 110 P HA 0.033 nan 4.420 nan 0.000 0.272 110 P C 0.327 177.607 177.300 -0.032 0.000 1.230 110 P CA -0.352 62.700 63.100 -0.079 0.000 0.788 110 P CB 0.715 32.342 31.700 -0.121 0.000 0.949 111 S N 1.009 116.699 115.700 -0.017 0.000 2.617 111 S HA -0.003 4.479 4.470 0.019 0.000 0.255 111 S C 1.328 175.948 174.600 0.034 0.000 1.318 111 S CA -0.351 57.853 58.200 0.007 0.000 0.978 111 S CB 0.069 63.273 63.200 0.007 0.000 0.961 111 S HN 0.395 nan 8.310 nan 0.000 0.582 112 Q N 0.233 120.061 119.800 0.046 0.000 2.170 112 Q HA -0.122 4.229 4.340 0.019 0.000 0.203 112 Q C 2.046 178.113 176.000 0.112 0.000 0.976 112 Q CA 1.798 57.648 55.803 0.078 0.000 0.858 112 Q CB -0.694 28.076 28.738 0.054 0.000 0.907 112 Q HN 0.910 nan 8.270 nan 0.000 0.433 113 E N 0.334 120.582 120.200 0.080 0.000 2.110 113 E HA -0.104 4.257 4.350 0.019 0.000 0.193 113 E C 1.938 178.630 176.600 0.154 0.000 0.988 113 E CA 1.500 57.967 56.400 0.111 0.000 0.804 113 E CB -0.648 29.087 29.700 0.059 0.000 0.745 113 E HN 0.360 nan 8.360 nan 0.000 0.458 114 G N 0.537 109.389 108.800 0.086 0.000 2.402 114 G HA2 -0.194 3.777 3.960 0.019 0.000 0.216 114 G HA3 -0.194 3.777 3.960 0.019 0.000 0.216 114 G C 1.614 176.548 174.900 0.057 0.000 1.162 114 G CA 0.805 45.935 45.100 0.049 0.000 0.777 114 G HN 0.297 nan 8.290 nan 0.000 0.539 115 L N -0.931 120.344 121.223 0.086 0.000 2.046 115 L HA -0.094 4.257 4.340 0.019 0.000 0.208 115 L C 2.576 179.632 176.870 0.310 0.000 1.077 115 L CA 1.362 56.287 54.840 0.142 0.000 0.747 115 L CB -0.561 41.638 42.059 0.233 0.000 0.896 115 L HN 0.290 nan 8.230 nan 0.000 0.432 116 Y N 0.960 121.375 120.300 0.192 0.000 2.128 116 Y HA -0.312 4.249 4.550 0.018 0.000 0.284 116 Y C 2.812 178.806 175.900 0.157 0.000 1.154 116 Y CA 1.702 59.915 58.100 0.189 0.000 1.149 116 Y CB -0.149 38.377 38.460 0.110 0.000 0.976 116 Y HN 0.170 nan 8.280 nan 0.000 0.505 117 Q N -0.970 118.885 119.800 0.092 0.000 2.167 117 Q HA -0.225 4.126 4.340 0.019 0.000 0.202 117 Q C 2.142 178.113 176.000 -0.048 0.000 0.970 117 Q CA 1.949 57.743 55.803 -0.014 0.000 0.855 117 Q CB -0.734 28.049 28.738 0.074 0.000 0.911 117 Q HN 0.733 nan 8.270 nan 0.000 0.438 118 H N -0.164 118.814 119.070 -0.154 0.000 2.299 118 H HA -0.092 4.475 4.556 0.019 0.000 0.302 118 H C 1.527 176.694 175.328 -0.269 0.000 1.078 118 H CA 1.668 57.552 56.048 -0.274 0.000 1.323 118 H CB -0.179 29.314 29.762 -0.448 0.000 1.381 118 H HN 0.086 nan 8.280 nan 0.000 0.498 119 F N 0.992 120.915 119.950 -0.044 0.000 2.206 119 F HA 0.008 4.547 4.527 0.020 0.000 0.298 119 F C 2.644 178.349 175.800 -0.157 0.000 1.090 119 F CA 1.315 59.254 58.000 -0.102 0.000 1.323 119 F CB -0.480 38.529 39.000 0.014 0.000 1.028 119 F HN 0.175 nan 8.300 nan 0.000 0.492 120 K N 0.658 121.004 120.400 -0.091 0.000 2.032 120 K HA -0.211 4.121 4.320 0.019 0.000 0.209 120 K C 2.273 178.827 176.600 -0.076 0.000 1.048 120 K CA 1.489 57.658 56.287 -0.196 0.000 0.927 120 K CB -0.362 31.838 32.500 -0.499 0.000 0.712 120 K HN 0.193 nan 8.250 nan 0.000 0.441 121 A N 1.441 124.221 122.820 -0.068 0.000 1.877 121 A HA -0.142 4.189 4.320 0.019 0.000 0.216 121 A C 2.133 179.777 177.584 0.100 0.000 1.186 121 A CA 1.669 53.722 52.037 0.027 0.000 0.620 121 A CB -0.660 18.324 19.000 -0.026 0.000 0.822 121 A HN 0.376 nan 8.150 nan 0.000 0.443 122 I N -0.064 120.474 120.570 -0.053 0.000 2.118 122 I HA -0.367 3.815 4.170 0.019 0.000 0.241 122 I C 2.972 179.131 176.117 0.070 0.000 1.070 122 I CA 1.411 62.690 61.300 -0.036 0.000 1.327 122 I CB -0.422 37.515 38.000 -0.106 0.000 1.034 122 I HN 0.373 nan 8.210 nan 0.000 0.405 123 A N 0.112 122.969 122.820 0.063 0.000 1.933 123 A HA -0.225 4.106 4.320 0.019 0.000 0.218 123 A C 2.163 179.771 177.584 0.039 0.000 1.175 123 A CA 1.677 53.746 52.037 0.053 0.000 0.628 123 A CB -0.602 18.422 19.000 0.039 0.000 0.814 123 A HN 0.482 nan 8.150 nan 0.000 0.444 124 E N -1.382 118.839 120.200 0.035 0.000 2.338 124 E HA -0.147 4.214 4.350 0.019 0.000 0.197 124 E C 0.701 177.216 176.600 -0.141 0.000 1.007 124 E CA 0.807 57.178 56.400 -0.048 0.000 0.849 124 E CB -0.097 29.551 29.700 -0.085 0.000 0.774 124 E HN 0.830 nan 8.360 nan 0.000 0.506 125 H N -1.396 117.662 119.070 -0.020 0.000 2.520 125 H HA 0.206 4.773 4.556 0.019 0.000 0.284 125 H C -0.354 174.970 175.328 -0.006 0.000 1.037 125 H CA 0.288 56.326 56.048 -0.017 0.000 1.168 125 H CB 0.999 30.745 29.762 -0.027 0.000 1.497 125 H HN -0.122 nan 8.280 nan 0.000 0.547 126 T N -1.330 113.269 114.554 0.074 0.000 2.868 126 T HA 0.129 4.490 4.350 0.019 0.000 0.306 126 T C -0.253 174.469 174.700 0.036 0.000 1.224 126 T CA -0.720 61.416 62.100 0.061 0.000 1.012 126 T CB 1.404 70.317 68.868 0.076 0.000 1.221 126 T HN 0.029 nan 8.240 nan 0.000 0.499 127 D N 1.660 122.082 120.400 0.037 0.000 2.360 127 D HA 0.210 4.861 4.640 0.019 0.000 0.210 127 D C 0.633 176.955 176.300 0.038 0.000 1.047 127 D CA 0.219 54.237 54.000 0.030 0.000 0.854 127 D CB 0.276 41.093 40.800 0.028 0.000 0.936 127 D HN 0.415 nan 8.370 nan 0.000 0.514 128 L N 2.138 123.392 121.223 0.051 0.000 2.426 128 L HA 0.182 4.533 4.340 0.019 0.000 0.271 128 L C -2.096 174.792 176.870 0.030 0.000 1.169 128 L CA -1.568 53.307 54.840 0.058 0.000 0.836 128 L CB 0.189 42.297 42.059 0.082 0.000 1.112 128 L HN -0.299 nan 8.230 nan 0.000 0.465 129 P HA 0.011 nan 4.420 nan 0.000 0.266 129 P C -1.197 176.038 177.300 -0.109 0.000 1.195 129 P CA -0.086 62.960 63.100 -0.090 0.000 0.768 129 P CB 0.471 32.060 31.700 -0.183 0.000 0.838 130 Q N 2.488 122.208 119.800 -0.134 0.000 2.331 130 Q HA 0.470 4.822 4.340 0.019 0.000 0.267 130 Q C -0.323 175.566 176.000 -0.185 0.000 1.006 130 Q CA -0.437 55.310 55.803 -0.094 0.000 0.818 130 Q CB 1.914 30.641 28.738 -0.018 0.000 1.276 130 Q HN 0.462 nan 8.270 nan 0.000 0.450 131 I N 3.605 124.080 120.570 -0.158 0.000 2.330 131 I HA 0.254 4.435 4.170 0.019 0.000 0.289 131 I C 0.169 176.236 176.117 -0.084 0.000 1.001 131 I CA -0.612 60.581 61.300 -0.178 0.000 1.193 131 I CB 0.858 38.758 38.000 -0.166 0.000 1.345 131 I HN 0.315 nan 8.210 nan 0.000 0.461 132 L N 6.516 127.657 121.223 -0.136 0.000 2.461 132 L HA 0.180 4.531 4.340 0.019 0.000 0.272 132 L C -0.491 176.419 176.870 0.067 0.000 1.197 132 L CA 0.122 54.856 54.840 -0.177 0.000 0.836 132 L CB 0.099 41.973 42.059 -0.309 0.000 1.105 132 L HN 0.571 nan 8.230 nan 0.000 0.477 133 Y N 2.782 123.074 120.300 -0.013 0.000 2.331 133 Y HA 0.360 4.922 4.550 0.019 0.000 0.326 133 Y C -0.880 175.081 175.900 0.101 0.000 1.020 133 Y CA -1.117 57.015 58.100 0.054 0.000 1.136 133 Y CB 1.529 40.043 38.460 0.089 0.000 1.157 133 Y HN 0.627 nan 8.280 nan 0.000 0.444 134 N N 5.070 123.926 118.700 0.260 0.000 2.443 134 N HA 0.408 5.159 4.740 0.019 0.000 0.269 134 N C -1.920 173.626 175.510 0.061 0.000 0.985 134 N CA -0.371 52.735 53.050 0.094 0.000 0.921 134 N CB 2.053 40.612 38.487 0.119 0.000 1.195 134 N HN 0.462 nan 8.380 nan 0.000 0.492 135 V N 6.894 126.772 119.914 -0.059 0.000 2.666 135 V HA 0.380 4.512 4.120 0.019 0.000 0.269 135 V C -1.997 174.084 176.094 -0.021 0.000 0.926 135 V CA -1.473 60.809 62.300 -0.030 0.000 1.035 135 V CB 1.370 33.159 31.823 -0.057 0.000 1.099 135 V HN 0.624 nan 8.190 nan 0.000 0.519 136 P HA -0.177 nan 4.420 nan 0.000 0.217 136 P C 1.889 179.200 177.300 0.019 0.000 1.148 136 P CA 2.183 65.296 63.100 0.020 0.000 0.834 136 P CB 0.180 31.897 31.700 0.028 0.000 0.783 137 S N -0.345 115.361 115.700 0.010 0.000 2.382 137 S HA -0.167 4.315 4.470 0.019 0.000 0.228 137 S C 1.873 176.481 174.600 0.012 0.000 1.027 137 S CA 1.002 59.207 58.200 0.008 0.000 0.991 137 S CB -0.855 62.342 63.200 -0.006 0.000 0.823 137 S HN 0.196 nan 8.310 nan 0.000 0.469 138 R N 0.795 121.299 120.500 0.007 0.000 2.223 138 R HA 0.115 4.467 4.340 0.019 0.000 0.198 138 R C 2.380 178.701 176.300 0.036 0.000 0.984 138 R CA 1.286 57.389 56.100 0.005 0.000 1.018 138 R CB -0.341 29.948 30.300 -0.019 0.000 0.945 138 R HN 0.752 nan 8.270 nan 0.000 0.479 139 T N -3.685 110.901 114.554 0.052 0.000 3.015 139 T HA 0.179 4.541 4.350 0.019 0.000 0.250 139 T C 1.534 176.302 174.700 0.114 0.000 1.057 139 T CA 0.520 62.691 62.100 0.120 0.000 1.066 139 T CB 0.698 69.625 68.868 0.098 0.000 0.959 139 T HN 0.294 nan 8.240 nan 0.000 0.488 140 G N 1.297 110.142 108.800 0.074 0.000 2.168 140 G HA2 -0.266 3.705 3.960 0.019 0.000 0.257 140 G HA3 -0.266 3.705 3.960 0.019 0.000 0.257 140 G C 0.358 175.287 174.900 0.048 0.000 0.997 140 G CA 0.486 45.624 45.100 0.064 0.000 0.708 140 G HN 1.577 nan 8.290 nan 0.000 0.520 141 C N -1.537 117.790 119.300 0.045 0.000 3.173 141 C HA 0.849 5.321 4.460 0.019 0.000 0.310 141 C C -1.014 174.003 174.990 0.044 0.000 1.306 141 C CA -0.791 58.248 59.018 0.036 0.000 1.426 141 C CB 2.281 30.035 27.740 0.023 0.000 1.800 141 C HN 0.443 nan 8.230 nan 0.000 0.470 142 D N 1.638 122.067 120.400 0.048 0.000 2.620 142 D HA 0.445 5.096 4.640 0.019 0.000 0.252 142 D C -1.030 175.314 176.300 0.073 0.000 1.207 142 D CA -0.194 53.840 54.000 0.056 0.000 0.884 142 D CB 1.614 42.441 40.800 0.045 0.000 1.262 142 D HN 0.733 nan 8.370 nan 0.000 0.552 143 L N 5.090 126.371 121.223 0.096 0.000 2.485 143 L HA 0.299 4.650 4.340 0.019 0.000 0.279 143 L C -0.623 176.299 176.870 0.087 0.000 1.124 143 L CA 0.120 55.029 54.840 0.114 0.000 0.888 143 L CB -0.145 41.998 42.059 0.140 0.000 1.217 143 L HN 0.423 nan 8.230 nan 0.000 0.464 144 L N 7.402 128.669 121.223 0.073 0.000 2.453 144 L HA 0.254 4.606 4.340 0.019 0.000 0.261 144 L C -1.059 175.838 176.870 0.045 0.000 1.179 144 L CA -1.615 53.256 54.840 0.052 0.000 0.813 144 L CB 0.099 42.180 42.059 0.037 0.000 1.110 144 L HN 0.449 nan 8.230 nan 0.000 0.466 145 P HA -0.238 nan 4.420 nan 0.000 0.217 145 P C 1.276 178.572 177.300 -0.007 0.000 1.151 145 P CA 1.267 64.376 63.100 0.015 0.000 0.849 145 P CB 0.187 31.891 31.700 0.006 0.000 0.787 146 E N -0.987 119.209 120.200 -0.006 0.000 2.106 146 E HA -0.137 4.224 4.350 0.019 0.000 0.192 146 E C 1.357 177.947 176.600 -0.017 0.000 0.984 146 E CA 1.636 58.023 56.400 -0.021 0.000 0.806 146 E CB -0.528 29.160 29.700 -0.021 0.000 0.750 146 E HN 0.141 nan 8.360 nan 0.000 0.458 147 T N 0.394 114.958 114.554 0.016 0.000 2.857 147 T HA -0.072 4.290 4.350 0.019 0.000 0.266 147 T C 1.942 176.686 174.700 0.073 0.000 1.048 147 T CA 1.072 63.208 62.100 0.059 0.000 1.139 147 T CB -0.074 68.858 68.868 0.107 0.000 0.874 147 T HN 0.028 nan 8.240 nan 0.000 0.455 148 V N 1.803 121.736 119.914 0.032 0.000 2.261 148 V HA -0.097 4.034 4.120 0.019 0.000 0.246 148 V C 2.941 178.956 176.094 -0.132 0.000 1.047 148 V CA 1.940 64.232 62.300 -0.013 0.000 1.015 148 V CB -1.574 30.255 31.823 0.010 0.000 0.642 148 V HN 0.570 nan 8.190 nan 0.000 0.446 149 G N 0.033 108.749 108.800 -0.141 0.000 2.624 149 G HA2 -0.345 3.626 3.960 0.019 0.000 0.221 149 G HA3 -0.345 3.626 3.960 0.019 0.000 0.221 149 G C 1.727 176.563 174.900 -0.106 0.000 1.169 149 G CA 1.165 46.167 45.100 -0.163 0.000 0.771 149 G HN 0.353 nan 8.290 nan 0.000 0.598 150 R N -0.298 120.181 120.500 -0.034 0.000 2.091 150 R HA 0.000 4.352 4.340 0.019 0.000 0.238 150 R C 2.730 179.137 176.300 0.178 0.000 1.136 150 R CA 1.218 57.338 56.100 0.032 0.000 0.959 150 R CB -0.535 29.757 30.300 -0.013 0.000 0.856 150 R HN 0.427 nan 8.270 nan 0.000 0.437 151 L N -0.448 120.873 121.223 0.163 0.000 2.209 151 L HA 0.018 4.369 4.340 0.019 0.000 0.207 151 L C 2.458 179.362 176.870 0.057 0.000 1.094 151 L CA 0.668 55.605 54.840 0.161 0.000 0.790 151 L CB -0.361 41.775 42.059 0.128 0.000 0.932 151 L HN 0.121 nan 8.230 nan 0.000 0.447 152 A N 0.018 122.781 122.820 -0.096 0.000 2.125 152 A HA -0.182 4.149 4.320 0.019 0.000 0.219 152 A C 2.187 179.744 177.584 -0.046 0.000 1.156 152 A CA 1.283 53.209 52.037 -0.184 0.000 0.671 152 A CB -0.334 18.179 19.000 -0.813 0.000 0.794 152 A HN 0.333 nan 8.150 nan 0.000 0.459 153 K N -0.265 120.129 120.400 -0.011 0.000 2.288 153 K HA 0.058 4.389 4.320 0.019 0.000 0.201 153 K C 0.051 176.681 176.600 0.049 0.000 1.048 153 K CA 0.269 56.569 56.287 0.022 0.000 0.956 153 K CB -0.122 32.397 32.500 0.031 0.000 0.746 153 K HN 0.325 nan 8.250 nan 0.000 0.461 154 V N 2.535 122.488 119.914 0.065 0.000 2.529 154 V HA -0.052 4.079 4.120 0.019 0.000 0.292 154 V C 1.705 177.829 176.094 0.048 0.000 1.028 154 V CA 0.565 62.897 62.300 0.052 0.000 1.074 154 V CB 0.751 32.598 31.823 0.040 0.000 0.958 154 V HN 0.336 nan 8.190 nan 0.000 0.481 155 K N 4.887 125.307 120.400 0.034 0.000 2.020 155 K HA -0.207 4.124 4.320 0.019 0.000 0.212 155 K C 1.373 177.987 176.600 0.024 0.000 1.050 155 K CA 2.078 58.383 56.287 0.029 0.000 0.929 155 K CB -0.852 31.660 32.500 0.019 0.000 0.714 155 K HN 0.933 nan 8.250 nan 0.000 0.443 156 N N 0.272 118.981 118.700 0.015 0.000 2.383 156 N HA 0.070 4.822 4.740 0.019 0.000 0.192 156 N C -0.076 175.423 175.510 -0.018 0.000 1.141 156 N CA 0.007 53.055 53.050 -0.004 0.000 0.851 156 N CB -0.153 38.334 38.487 0.000 0.000 0.976 156 N HN 0.515 nan 8.380 nan 0.000 0.465 157 I N 1.844 122.428 120.570 0.023 0.000 2.294 157 I HA 0.093 4.275 4.170 0.019 0.000 0.295 157 I C 0.704 176.879 176.117 0.097 0.000 1.098 157 I CA -0.540 60.788 61.300 0.047 0.000 1.277 157 I CB 0.498 38.557 38.000 0.098 0.000 1.434 157 I HN 0.020 nan 8.210 nan 0.000 0.498 158 I N 2.243 122.719 120.570 -0.157 0.000 4.082 158 I HA 0.619 4.800 4.170 0.019 0.000 0.337 158 I C 0.651 176.197 176.117 -0.953 0.000 1.352 158 I CA -0.208 60.883 61.300 -0.349 0.000 1.097 158 I CB 0.281 38.059 38.000 -0.370 0.000 1.048 158 I HN 0.417 nan 8.210 nan 0.000 0.393 159 G N 0.366 108.457 108.800 -1.182 0.000 2.451 159 G HA2 0.613 4.585 3.960 0.019 0.000 0.292 159 G HA3 0.613 4.585 3.960 0.019 0.000 0.292 159 G C -1.971 172.532 174.900 -0.662 0.000 1.427 159 G CA -0.315 43.992 45.100 -1.321 0.000 0.792 159 G HN 0.219 nan 8.290 nan 0.000 0.498 163 A N 2.034 124.902 122.820 0.081 0.000 2.465 163 A HA 0.086 4.417 4.320 0.019 0.000 0.255 163 A C 1.615 179.217 177.584 0.031 0.000 1.274 163 A CA 0.837 52.904 52.037 0.050 0.000 0.920 163 A CB -0.238 18.874 19.000 0.188 0.000 1.033 163 A HN 0.488 nan 8.150 nan 0.000 0.516 164 T N -3.639 110.945 114.554 0.050 0.000 2.881 164 T HA 0.180 4.541 4.350 0.019 0.000 0.270 164 T C 1.727 176.436 174.700 0.015 0.000 1.068 164 T CA 1.465 63.587 62.100 0.036 0.000 1.131 164 T CB -0.470 68.431 68.868 0.056 0.000 0.871 164 T HN 1.626 nan 8.240 nan 0.000 0.479 165 G N 1.501 110.315 108.800 0.022 0.000 2.184 165 G HA2 -0.278 3.693 3.960 0.019 0.000 0.264 165 G HA3 -0.278 3.693 3.960 0.019 0.000 0.264 165 G C 0.059 174.989 174.900 0.049 0.000 0.975 165 G CA 0.116 45.226 45.100 0.017 0.000 0.642 165 G HN 0.805 nan 8.290 nan 0.000 0.536 166 N N 0.885 119.626 118.700 0.069 0.000 2.521 166 N HA 0.418 5.170 4.740 0.019 0.000 0.236 166 N C 1.707 177.265 175.510 0.079 0.000 1.067 166 N CA -0.404 52.681 53.050 0.059 0.000 0.939 166 N CB 0.189 38.705 38.487 0.049 0.000 1.201 166 N HN 0.263 nan 8.380 nan 0.000 0.511 167 L N 1.547 122.806 121.223 0.060 0.000 2.265 167 L HA -0.149 4.202 4.340 0.019 0.000 0.215 167 L C 2.177 179.030 176.870 -0.028 0.000 1.117 167 L CA 1.291 56.151 54.840 0.034 0.000 0.782 167 L CB -0.688 41.376 42.059 0.009 0.000 0.914 167 L HN 0.570 nan 8.230 nan 0.000 0.441 168 T N -3.242 111.304 114.554 -0.013 0.000 2.929 168 T HA -0.145 4.216 4.350 0.019 0.000 0.271 168 T C 1.976 176.658 174.700 -0.031 0.000 1.085 168 T CA 0.480 62.562 62.100 -0.029 0.000 1.125 168 T CB -0.205 68.654 68.868 -0.015 0.000 0.874 168 T HN 0.223 nan 8.240 nan 0.000 0.494 169 R N 0.893 121.393 120.500 -0.002 0.000 2.148 169 R HA 0.062 4.413 4.340 0.019 0.000 0.227 169 R C 2.471 178.751 176.300 -0.032 0.000 1.103 169 R CA 0.770 56.880 56.100 0.016 0.000 0.983 169 R CB -1.223 29.127 30.300 0.083 0.000 0.874 169 R HN 0.426 nan 8.270 nan 0.000 0.451 170 V N 2.109 121.935 119.914 -0.145 0.000 2.233 170 V HA -0.251 3.880 4.120 0.019 0.000 0.247 170 V C 1.925 177.919 176.094 -0.168 0.000 1.050 170 V CA 1.880 63.996 62.300 -0.307 0.000 1.010 170 V CB -0.462 31.001 31.823 -0.600 0.000 0.637 170 V HN 0.334 nan 8.190 nan 0.000 0.444 171 N N -0.639 117.978 118.700 -0.138 0.000 2.446 171 N HA -0.071 4.680 4.740 0.019 0.000 0.179 171 N C 1.898 177.376 175.510 -0.054 0.000 1.054 171 N CA 0.637 53.633 53.050 -0.091 0.000 0.905 171 N CB 0.048 38.481 38.487 -0.090 0.000 0.973 171 N HN 0.623 nan 8.380 nan 0.000 0.448 172 Q N 0.388 120.162 119.800 -0.043 0.000 2.083 172 Q HA 0.059 4.410 4.340 0.019 0.000 0.198 172 Q C 1.961 177.948 176.000 -0.020 0.000 0.969 172 Q CA 0.837 56.625 55.803 -0.026 0.000 0.838 172 Q CB 0.176 28.905 28.738 -0.015 0.000 0.900 172 Q HN 0.357 nan 8.270 nan 0.000 0.436 173 I N 0.705 121.270 120.570 -0.007 0.000 2.286 173 I HA -0.228 3.953 4.170 0.019 0.000 0.245 173 I C 2.465 178.579 176.117 -0.006 0.000 1.104 173 I CA 0.887 62.189 61.300 0.004 0.000 1.397 173 I CB -0.152 37.891 38.000 0.072 0.000 1.072 173 I HN 0.118 nan 8.210 nan 0.000 0.417 174 K N 1.635 122.039 120.400 0.007 0.000 2.103 174 K HA -0.237 4.095 4.320 0.019 0.000 0.207 174 K C 1.965 178.562 176.600 -0.005 0.000 1.048 174 K CA 1.821 58.120 56.287 0.021 0.000 0.930 174 K CB -0.077 32.423 32.500 -0.000 0.000 0.716 174 K HN 0.479 nan 8.250 nan 0.000 0.444 175 E N -0.077 120.110 120.200 -0.022 0.000 2.418 175 E HA -0.148 4.213 4.350 0.019 0.000 0.197 175 E C 1.264 177.842 176.600 -0.036 0.000 1.026 175 E CA 0.542 56.927 56.400 -0.025 0.000 0.862 175 E CB 0.163 29.847 29.700 -0.027 0.000 0.799 175 E HN 0.199 nan 8.360 nan 0.000 0.518 176 L N 1.061 122.252 121.223 -0.054 0.000 2.638 176 L HA 0.197 4.548 4.340 0.019 0.000 0.232 176 L C 0.651 177.447 176.870 -0.124 0.000 1.099 176 L CA 0.151 54.943 54.840 -0.080 0.000 0.883 176 L CB 1.090 43.098 42.059 -0.085 0.000 1.136 176 L HN 0.187 nan 8.230 nan 0.000 0.492 177 V N -3.401 116.434 119.914 -0.132 0.000 3.019 177 V HA 0.776 4.908 4.120 0.019 0.000 0.317 177 V C 0.442 176.501 176.094 -0.058 0.000 1.094 177 V CA -0.770 61.411 62.300 -0.199 0.000 1.000 177 V CB 1.425 32.977 31.823 -0.451 0.000 1.060 177 V HN 0.215 nan 8.190 nan 0.000 0.443 178 S N 0.492 116.176 115.700 -0.026 0.000 2.608 178 S HA 0.091 4.573 4.470 0.019 0.000 0.261 178 S C 0.818 175.472 174.600 0.091 0.000 1.314 178 S CA 0.515 58.736 58.200 0.034 0.000 0.992 178 S CB 0.763 63.986 63.200 0.039 0.000 0.935 178 S HN 0.939 nan 8.310 nan 0.000 0.564 179 D N 0.598 121.045 120.400 0.078 0.000 2.263 179 D HA -0.128 4.523 4.640 0.019 0.000 0.208 179 D C 0.866 177.221 176.300 0.091 0.000 0.971 179 D CA 1.453 55.510 54.000 0.094 0.000 0.867 179 D CB -0.254 40.587 40.800 0.067 0.000 0.929 179 D HN 0.816 nan 8.370 nan 0.000 0.492 180 D N -1.235 119.211 120.400 0.077 0.000 2.349 180 D HA -0.065 4.586 4.640 0.019 0.000 0.214 180 D C 0.434 176.746 176.300 0.021 0.000 1.063 180 D CA -0.473 53.544 54.000 0.027 0.000 0.847 180 D CB -1.018 39.793 40.800 0.019 0.000 0.933 180 D HN 0.076 nan 8.370 nan 0.000 0.513 181 F N 1.517 121.435 119.950 -0.055 0.000 2.504 181 F HA 0.262 4.800 4.527 0.017 0.000 0.369 181 F C 0.026 175.789 175.800 -0.061 0.000 1.082 181 F CA -0.556 57.412 58.000 -0.053 0.000 1.216 181 F CB 0.823 39.816 39.000 -0.012 0.000 1.108 181 F HN -0.294 nan 8.300 nan 0.000 0.554 182 V N 7.071 126.701 119.914 -0.473 0.000 2.567 182 V HA 0.290 4.421 4.120 0.019 0.000 0.289 182 V C -0.507 175.551 176.094 -0.059 0.000 1.049 182 V CA -0.733 61.378 62.300 -0.316 0.000 0.969 182 V CB 1.427 33.058 31.823 -0.320 0.000 0.995 182 V HN 0.404 nan 8.190 nan 0.000 0.471 183 L N 6.197 127.671 121.223 0.419 0.000 2.342 183 L HA 0.582 4.933 4.340 0.019 0.000 0.276 183 L C -0.445 176.717 176.870 0.487 0.000 0.997 183 L CA -0.139 54.964 54.840 0.437 0.000 0.838 183 L CB 1.248 43.551 42.059 0.407 0.000 1.224 183 L HN 0.441 nan 8.230 nan 0.000 0.416 184 L N 1.550 122.919 121.223 0.243 0.000 2.341 184 L HA 0.523 4.875 4.340 0.019 0.000 0.278 184 L C 0.554 177.112 176.870 -0.519 0.000 1.005 184 L CA -0.502 54.327 54.840 -0.018 0.000 0.818 184 L CB 2.116 44.147 42.059 -0.046 0.000 1.259 184 L HN 0.573 nan 8.230 nan 0.000 0.418 185 S N 1.246 116.380 115.700 -0.942 0.000 2.564 185 S HA 0.353 4.835 4.470 0.019 0.000 0.278 185 S C 0.828 175.135 174.600 -0.490 0.000 1.333 185 S CA 0.100 57.604 58.200 -1.160 0.000 1.048 185 S CB 0.992 63.654 63.200 -0.897 0.000 0.900 185 S HN 0.817 nan 8.310 nan 0.000 0.505 186 G N 2.390 110.973 108.800 -0.362 0.000 3.735 186 G HA2 0.224 4.195 3.960 0.019 0.000 0.283 186 G HA3 0.224 4.195 3.960 0.019 0.000 0.283 186 G C -0.562 174.256 174.900 -0.138 0.000 1.007 186 G CA -0.323 44.663 45.100 -0.190 0.000 0.821 186 G HN 0.690 nan 8.290 nan 0.000 0.505 187 D N -0.143 120.143 120.400 -0.190 0.000 2.454 187 D HA 0.257 4.909 4.640 0.019 0.000 0.247 187 D C 0.725 176.918 176.300 -0.178 0.000 1.129 187 D CA -0.525 53.373 54.000 -0.170 0.000 0.877 187 D CB 1.102 41.816 40.800 -0.144 0.000 1.082 187 D HN -0.155 nan 8.370 nan 0.000 0.537 188 D N 2.651 122.964 120.400 -0.145 0.000 2.133 188 D HA -0.199 4.453 4.640 0.019 0.000 0.195 188 D C 1.735 177.735 176.300 -0.499 0.000 0.997 188 D CA 1.257 55.094 54.000 -0.271 0.000 0.840 188 D CB 0.180 40.939 40.800 -0.068 0.000 0.947 188 D HN 0.560 nan 8.370 nan 0.000 0.452 189 A N 0.668 123.343 122.820 -0.242 0.000 2.015 189 A HA -0.104 4.227 4.320 0.019 0.000 0.219 189 A C 2.093 179.626 177.584 -0.085 0.000 1.163 189 A CA 1.732 53.699 52.037 -0.117 0.000 0.646 189 A CB -0.134 18.874 19.000 0.012 0.000 0.806 189 A HN 0.289 nan 8.150 nan 0.000 0.448 190 S N -1.563 114.084 115.700 -0.088 0.000 2.568 190 S HA 0.546 5.027 4.470 0.019 0.000 0.232 190 S C 1.464 176.072 174.600 0.014 0.000 0.975 190 S CA 0.510 58.700 58.200 -0.016 0.000 0.949 190 S CB 0.257 63.468 63.200 0.017 0.000 0.829 190 S HN 0.646 nan 8.310 nan 0.000 0.479 191 A N 1.799 124.579 122.820 -0.067 0.000 1.929 191 A HA 0.169 4.500 4.320 0.019 0.000 0.216 191 A C 2.010 179.651 177.584 0.095 0.000 1.176 191 A CA 1.029 53.050 52.037 -0.027 0.000 0.628 191 A CB -0.659 18.264 19.000 -0.128 0.000 0.816 191 A HN 0.496 nan 8.150 nan 0.000 0.444 192 L N 0.368 121.640 121.223 0.081 0.000 2.017 192 L HA -0.171 4.180 4.340 0.019 0.000 0.208 192 L C 1.690 178.630 176.870 0.117 0.000 1.073 192 L CA 2.427 57.356 54.840 0.148 0.000 0.745 192 L CB -0.790 41.364 42.059 0.158 0.000 0.894 192 L HN 0.345 nan 8.230 nan 0.000 0.432 193 D N -0.860 119.580 120.400 0.068 0.000 2.126 193 D HA -0.296 4.356 4.640 0.019 0.000 0.190 193 D C 2.074 178.389 176.300 0.025 0.000 1.001 193 D CA 1.766 55.770 54.000 0.008 0.000 0.841 193 D CB -0.513 40.298 40.800 0.020 0.000 0.949 193 D HN 0.378 nan 8.370 nan 0.000 0.446 194 F N 0.847 120.767 119.950 -0.049 0.000 2.091 194 F HA -0.244 4.294 4.527 0.019 0.000 0.299 194 F C 2.482 178.255 175.800 -0.046 0.000 1.103 194 F CA 1.570 59.545 58.000 -0.043 0.000 1.228 194 F CB -0.197 38.788 39.000 -0.025 0.000 0.984 194 F HN -0.103 nan 8.300 nan 0.000 0.477 195 M N -0.556 119.192 119.600 0.247 0.000 2.117 195 M HA -0.259 4.233 4.480 0.019 0.000 0.262 195 M C 2.313 178.648 176.300 0.059 0.000 1.065 195 M CA 1.894 57.307 55.300 0.187 0.000 1.114 195 M CB -0.725 32.049 32.600 0.291 0.000 1.361 195 M HN 0.278 nan 8.290 nan 0.000 0.408 196 Q N 0.960 120.673 119.800 -0.145 0.000 2.234 196 Q HA -0.134 4.217 4.340 0.019 0.000 0.206 196 Q C 1.614 177.358 176.000 -0.427 0.000 0.980 196 Q CA 1.122 56.502 55.803 -0.706 0.000 0.869 196 Q CB -0.049 28.104 28.738 -0.976 0.000 0.912 196 Q HN 0.526 nan 8.270 nan 0.000 0.436 197 L N -1.250 119.802 121.223 -0.285 0.000 2.599 197 L HA 0.165 4.517 4.340 0.019 0.000 0.230 197 L C 1.113 177.837 176.870 -0.244 0.000 1.141 197 L CA 0.578 55.265 54.840 -0.255 0.000 0.877 197 L CB 0.384 42.277 42.059 -0.277 0.000 1.009 197 L HN 0.514 nan 8.230 nan 0.000 0.447 198 G N -1.121 107.546 108.800 -0.223 0.000 2.205 198 G HA2 -0.176 3.796 3.960 0.019 0.000 0.180 198 G HA3 -0.176 3.796 3.960 0.019 0.000 0.180 198 G C 0.568 175.237 174.900 -0.384 0.000 1.004 198 G CA -0.432 44.528 45.100 -0.234 0.000 0.670 198 G HN 0.440 nan 8.290 nan 0.000 0.496 199 G N -0.894 107.701 108.800 -0.341 0.000 2.636 199 G HA2 0.459 4.430 3.960 0.019 0.000 0.246 199 G HA3 0.459 4.430 3.960 0.019 0.000 0.246 199 G C 0.271 175.080 174.900 -0.152 0.000 1.216 199 G CA 0.239 45.235 45.100 -0.173 0.000 0.854 199 G HN 0.475 nan 8.290 nan 0.000 0.572 200 H N -0.718 118.482 119.070 0.216 0.000 2.755 200 H HA 0.432 4.999 4.556 0.018 0.000 0.273 200 H C 1.158 176.557 175.328 0.119 0.000 1.055 200 H CA 0.530 56.660 56.048 0.138 0.000 1.191 200 H CB 1.025 30.849 29.762 0.102 0.000 1.536 200 H HN 0.892 nan 8.280 nan 0.000 0.529 201 G N -0.431 108.506 108.800 0.228 0.000 2.344 201 G HA2 0.303 4.274 3.960 0.019 0.000 0.282 201 G HA3 0.303 4.274 3.960 0.019 0.000 0.282 201 G C -1.973 172.958 174.900 0.052 0.000 1.281 201 G CA -0.064 45.112 45.100 0.126 0.000 0.877 201 G HN 0.173 nan 8.290 nan 0.000 0.494 202 V N -0.101 119.806 119.914 -0.011 0.000 2.932 202 V HA 0.708 4.839 4.120 0.019 0.000 0.307 202 V C -1.094 174.949 176.094 -0.084 0.000 1.147 202 V CA -0.946 61.299 62.300 -0.092 0.000 0.951 202 V CB 1.757 33.530 31.823 -0.082 0.000 1.031 202 V HN 0.788 nan 8.190 nan 0.000 0.426 203 I N 5.478 125.973 120.570 -0.126 0.000 2.306 203 I HA 0.438 4.619 4.170 0.019 0.000 0.288 203 I C 0.200 176.259 176.117 -0.097 0.000 1.036 203 I CA 0.100 61.327 61.300 -0.121 0.000 1.221 203 I CB 1.430 39.328 38.000 -0.170 0.000 1.385 203 I HN 0.628 nan 8.210 nan 0.000 0.472 204 S N 4.514 120.181 115.700 -0.054 0.000 2.501 204 S HA 0.436 4.917 4.470 0.019 0.000 0.301 204 S C 0.742 175.364 174.600 0.037 0.000 1.096 204 S CA -0.672 57.530 58.200 0.002 0.000 1.063 204 S CB 1.920 65.135 63.200 0.025 0.000 1.042 204 S HN 0.361 nan 8.310 nan 0.000 0.494 205 V N 4.332 124.304 119.914 0.097 0.000 2.446 205 V HA -0.044 4.087 4.120 0.019 0.000 0.244 205 V C 2.507 178.657 176.094 0.093 0.000 1.039 205 V CA 1.998 64.350 62.300 0.086 0.000 1.045 205 V CB -1.097 30.785 31.823 0.098 0.000 0.681 205 V HN 0.947 nan 8.190 nan 0.000 0.459 206 T N 1.042 115.691 114.554 0.159 0.000 2.737 206 T HA -0.210 4.151 4.350 0.019 0.000 0.269 206 T C 2.012 176.805 174.700 0.155 0.000 1.040 206 T CA 1.642 63.848 62.100 0.176 0.000 1.142 206 T CB -0.440 68.625 68.868 0.329 0.000 0.861 206 T HN 0.551 nan 8.240 nan 0.000 0.456 207 A N 2.105 125.015 122.820 0.150 0.000 2.076 207 A HA -0.161 4.170 4.320 0.019 0.000 0.220 207 A C 2.224 179.979 177.584 0.284 0.000 1.160 207 A CA 1.188 53.326 52.037 0.168 0.000 0.653 207 A CB -0.590 18.467 19.000 0.095 0.000 0.801 207 A HN 0.449 nan 8.150 nan 0.000 0.455 208 N N -0.038 118.800 118.700 0.229 0.000 2.094 208 N HA -0.167 4.585 4.740 0.019 0.000 0.191 208 N C 1.540 177.210 175.510 0.266 0.000 1.023 208 N CA 2.341 55.557 53.050 0.276 0.000 0.857 208 N CB -0.114 38.448 38.487 0.125 0.000 1.013 208 N HN 0.642 nan 8.380 nan 0.000 0.426 209 V N -4.375 115.647 119.914 0.180 0.000 3.432 209 V HA 0.645 4.776 4.120 0.019 0.000 0.298 209 V C 0.481 176.677 176.094 0.170 0.000 1.464 209 V CA 0.250 62.605 62.300 0.092 0.000 1.046 209 V CB 0.592 32.419 31.823 0.007 0.000 0.887 209 V HN 0.101 nan 8.190 nan 0.000 0.441 210 A N 0.034 122.983 122.820 0.215 0.000 3.292 210 A HA 0.870 5.201 4.320 0.019 0.000 0.231 210 A C 1.243 178.910 177.584 0.137 0.000 0.952 210 A CA 0.481 52.614 52.037 0.160 0.000 1.044 210 A CB 0.364 19.419 19.000 0.092 0.000 1.236 210 A HN 0.795 nan 8.150 nan 0.000 0.525 211 A N 0.577 123.480 122.820 0.138 0.000 1.930 211 A HA -0.080 4.252 4.320 0.019 0.000 0.217 211 A C 2.166 179.713 177.584 -0.062 0.000 1.175 211 A CA 1.315 53.349 52.037 -0.005 0.000 0.627 211 A CB -0.304 18.540 19.000 -0.259 0.000 0.815 211 A HN 0.588 nan 8.150 nan 0.000 0.443 212 R N 0.122 120.576 120.500 -0.076 0.000 2.070 212 R HA -0.110 4.241 4.340 0.019 0.000 0.233 212 R C 1.626 177.923 176.300 -0.004 0.000 1.137 212 R CA 1.555 57.625 56.100 -0.050 0.000 0.945 212 R CB -0.644 29.634 30.300 -0.037 0.000 0.845 212 R HN 0.568 nan 8.270 nan 0.000 0.430 213 D N 0.552 120.966 120.400 0.023 0.000 2.104 213 D HA -0.177 4.475 4.640 0.019 0.000 0.194 213 D C 2.026 178.358 176.300 0.053 0.000 0.994 213 D CA 1.203 55.227 54.000 0.039 0.000 0.830 213 D CB -0.049 40.781 40.800 0.048 0.000 0.959 213 D HN 0.096 nan 8.370 nan 0.000 0.452 214 M N 0.957 120.597 119.600 0.067 0.000 2.080 214 M HA -0.130 4.361 4.480 0.019 0.000 0.260 214 M C 2.470 178.801 176.300 0.051 0.000 1.068 214 M CA 0.935 56.284 55.300 0.081 0.000 1.109 214 M CB -1.214 31.443 32.600 0.095 0.000 1.342 214 M HN -0.043 nan 8.290 nan 0.000 0.405 215 A N -0.183 122.652 122.820 0.024 0.000 1.877 215 A HA -0.219 4.112 4.320 0.019 0.000 0.216 215 A C 2.088 179.678 177.584 0.011 0.000 1.186 215 A CA 1.701 53.741 52.037 0.006 0.000 0.620 215 A CB -0.769 18.220 19.000 -0.019 0.000 0.822 215 A HN 0.610 nan 8.150 nan 0.000 0.443 216 Q N -1.227 118.580 119.800 0.011 0.000 1.985 216 Q HA -0.270 4.081 4.340 0.019 0.000 0.207 216 Q C 2.261 178.276 176.000 0.025 0.000 0.996 216 Q CA 1.960 57.770 55.803 0.013 0.000 0.851 216 Q CB -0.361 28.384 28.738 0.011 0.000 0.921 216 Q HN 0.759 nan 8.270 nan 0.000 0.418 217 M N 0.121 119.748 119.600 0.044 0.000 2.089 217 M HA -0.262 4.229 4.480 0.019 0.000 0.257 217 M C 2.008 178.339 176.300 0.052 0.000 1.071 217 M CA 1.684 57.021 55.300 0.061 0.000 1.096 217 M CB -0.167 32.491 32.600 0.097 0.000 1.330 217 M HN 0.391 nan 8.290 nan 0.000 0.403 218 C N -0.043 119.287 119.300 0.049 0.000 2.450 218 C HA -0.080 4.391 4.460 0.019 0.000 0.279 218 C C 2.650 177.650 174.990 0.018 0.000 1.335 218 C CA 0.757 59.803 59.018 0.046 0.000 1.749 218 C CB -0.999 26.769 27.740 0.047 0.000 1.963 218 C HN 0.576 nan 8.230 nan 0.000 0.501 219 K N 0.941 121.347 120.400 0.009 0.000 1.985 219 K HA -0.110 4.221 4.320 0.019 0.000 0.210 219 K C 1.952 178.540 176.600 -0.021 0.000 1.047 219 K CA 1.341 57.626 56.287 -0.002 0.000 0.932 219 K CB -0.341 32.161 32.500 0.004 0.000 0.716 219 K HN 0.428 nan 8.250 nan 0.000 0.439 220 L N 0.725 121.941 121.223 -0.011 0.000 1.997 220 L HA -0.282 4.070 4.340 0.019 0.000 0.216 220 L C 2.672 179.408 176.870 -0.224 0.000 1.074 220 L CA 1.591 56.416 54.840 -0.025 0.000 0.763 220 L CB -0.732 41.330 42.059 0.005 0.000 0.890 220 L HN 0.316 nan 8.230 nan 0.000 0.434 221 A N 0.080 122.766 122.820 -0.224 0.000 1.859 221 A HA -0.283 4.048 4.320 0.019 0.000 0.217 221 A C 2.517 179.855 177.584 -0.410 0.000 1.198 221 A CA 2.297 54.092 52.037 -0.403 0.000 0.629 221 A CB -1.038 17.990 19.000 0.047 0.000 0.830 221 A HN 0.448 nan 8.150 nan 0.000 0.446 222 A N -0.702 122.031 122.820 -0.145 0.000 2.024 222 A HA -0.175 4.157 4.320 0.019 0.000 0.220 222 A C 1.831 179.326 177.584 -0.148 0.000 1.164 222 A CA 1.773 53.762 52.037 -0.079 0.000 0.643 222 A CB -0.482 18.513 19.000 -0.007 0.000 0.806 222 A HN 0.689 nan 8.150 nan 0.000 0.451 223 E N -2.085 117.974 120.200 -0.235 0.000 2.478 223 E HA 0.268 4.629 4.350 0.019 0.000 0.194 223 E C 1.149 177.393 176.600 -0.593 0.000 1.045 223 E CA 0.319 56.537 56.400 -0.303 0.000 0.868 223 E CB 0.024 29.625 29.700 -0.165 0.000 0.885 223 E HN 0.736 nan 8.360 nan 0.000 0.505 224 G N 1.493 109.877 108.800 -0.693 0.000 2.157 224 G HA2 -0.261 3.710 3.960 0.019 0.000 0.239 224 G HA3 -0.261 3.710 3.960 0.019 0.000 0.239 224 G C -0.190 174.273 174.900 -0.728 0.000 0.982 224 G CA -0.081 44.600 45.100 -0.697 0.000 0.650 224 G HN 0.435 nan 8.290 nan 0.000 0.527 225 H N 0.104 118.893 119.070 -0.469 0.000 2.799 225 H HA 0.478 5.040 4.556 0.010 0.000 0.225 225 H C 1.216 176.391 175.328 -0.254 0.000 1.904 225 H CA -0.631 55.266 56.048 -0.252 0.000 1.344 225 H CB -0.211 29.464 29.762 -0.144 0.000 1.744 225 H HN 0.275 nan 8.280 nan 0.000 0.542 226 F N 0.732 120.731 119.950 0.082 0.000 2.259 226 F HA -0.098 4.437 4.527 0.013 0.000 0.298 226 F C 2.435 178.276 175.800 0.068 0.000 1.088 226 F CA 0.848 58.885 58.000 0.062 0.000 1.358 226 F CB -0.240 38.779 39.000 0.033 0.000 1.040 226 F HN 0.551 nan 8.300 nan 0.000 0.505 227 A N -0.325 122.628 122.820 0.220 0.000 1.898 227 A HA -0.202 4.129 4.320 0.019 0.000 0.216 227 A C 2.185 179.835 177.584 0.110 0.000 1.181 227 A CA 1.772 53.897 52.037 0.146 0.000 0.620 227 A CB -0.780 18.289 19.000 0.114 0.000 0.819 227 A HN 0.402 nan 8.150 nan 0.000 0.442 228 E N -0.293 119.963 120.200 0.094 0.000 2.017 228 E HA -0.112 4.249 4.350 0.019 0.000 0.193 228 E C 2.294 178.934 176.600 0.067 0.000 0.997 228 E CA 0.974 57.408 56.400 0.057 0.000 0.804 228 E CB -0.280 29.434 29.700 0.023 0.000 0.757 228 E HN 0.523 nan 8.360 nan 0.000 0.448 229 A N 1.295 124.161 122.820 0.077 0.000 1.915 229 A HA -0.306 4.026 4.320 0.019 0.000 0.220 229 A C 2.155 179.813 177.584 0.123 0.000 1.198 229 A CA 2.136 54.229 52.037 0.094 0.000 0.647 229 A CB -0.728 18.333 19.000 0.102 0.000 0.825 229 A HN 0.210 nan 8.150 nan 0.000 0.456 230 R N -0.805 119.780 120.500 0.142 0.000 2.152 230 R HA -0.065 4.286 4.340 0.019 0.000 0.232 230 R C 1.871 178.235 176.300 0.107 0.000 1.117 230 R CA 1.341 57.522 56.100 0.135 0.000 0.981 230 R CB -0.331 30.049 30.300 0.134 0.000 0.870 230 R HN 0.379 nan 8.270 nan 0.000 0.451 231 V N 0.644 120.611 119.914 0.088 0.000 2.427 231 V HA -0.236 3.895 4.120 0.019 0.000 0.248 231 V C 2.123 178.261 176.094 0.073 0.000 1.051 231 V CA 1.694 64.037 62.300 0.071 0.000 1.048 231 V CB -0.299 31.554 31.823 0.049 0.000 0.666 231 V HN 0.315 nan 8.190 nan 0.000 0.456 232 I N 0.197 120.813 120.570 0.076 0.000 2.252 232 I HA -0.234 3.948 4.170 0.019 0.000 0.245 232 I C 2.478 178.652 176.117 0.094 0.000 1.102 232 I CA 1.688 63.033 61.300 0.075 0.000 1.385 232 I CB -0.613 37.430 38.000 0.073 0.000 1.064 232 I HN 0.386 nan 8.210 nan 0.000 0.414 233 N N 0.713 119.490 118.700 0.129 0.000 2.094 233 N HA -0.273 4.478 4.740 0.019 0.000 0.191 233 N C 1.950 177.539 175.510 0.132 0.000 1.023 233 N CA 1.665 54.820 53.050 0.175 0.000 0.857 233 N CB 0.019 38.622 38.487 0.194 0.000 1.013 233 N HN 0.442 nan 8.380 nan 0.000 0.426 234 Q N 0.267 120.137 119.800 0.116 0.000 2.170 234 Q HA -0.097 4.254 4.340 0.019 0.000 0.203 234 Q C 2.137 178.230 176.000 0.154 0.000 0.976 234 Q CA 1.045 56.917 55.803 0.116 0.000 0.858 234 Q CB -0.010 28.796 28.738 0.113 0.000 0.907 234 Q HN 0.281 nan 8.270 nan 0.000 0.433 235 R N 0.127 120.713 120.500 0.142 0.000 2.096 235 R HA -0.084 4.267 4.340 0.019 0.000 0.235 235 R C 1.567 177.947 176.300 0.133 0.000 1.127 235 R CA 1.039 57.251 56.100 0.186 0.000 0.968 235 R CB 0.056 30.410 30.300 0.090 0.000 0.861 235 R HN 0.243 nan 8.270 nan 0.000 0.440 236 L N -0.124 121.076 121.223 -0.038 0.000 2.567 236 L HA 0.066 4.417 4.340 0.019 0.000 0.225 236 L C 2.013 178.582 176.870 -0.502 0.000 1.119 236 L CA -0.213 54.460 54.840 -0.278 0.000 0.871 236 L CB 0.020 41.837 42.059 -0.404 0.000 1.036 236 L HN 0.253 nan 8.230 nan 0.000 0.459 237 M N 1.289 120.741 119.600 -0.246 0.000 2.132 237 M HA -0.019 4.472 4.480 0.019 0.000 0.263 237 M C -0.825 175.417 176.300 -0.097 0.000 1.065 237 M CA 1.994 57.242 55.300 -0.087 0.000 1.122 237 M CB -0.945 31.677 32.600 0.038 0.000 1.365 237 M HN -0.109 nan 8.290 nan 0.000 0.411 238 P HA -0.142 nan 4.420 nan 0.000 0.219 238 P C 1.499 178.755 177.300 -0.073 0.000 1.146 238 P CA 0.978 63.972 63.100 -0.177 0.000 0.808 238 P CB -0.105 31.383 31.700 -0.353 0.000 0.779 239 L N -1.266 119.899 121.223 -0.097 0.000 2.068 239 L HA -0.105 4.246 4.340 0.019 0.000 0.204 239 L C 2.320 179.237 176.870 0.079 0.000 1.076 239 L CA 1.879 56.699 54.840 -0.032 0.000 0.753 239 L CB -1.784 40.234 42.059 -0.069 0.000 0.910 239 L HN 0.075 nan 8.230 nan 0.000 0.439 240 H N -0.261 118.864 119.070 0.092 0.000 2.362 240 H HA -0.191 4.375 4.556 0.018 0.000 0.294 240 H C 2.047 177.510 175.328 0.226 0.000 1.113 240 H CA 1.993 58.133 56.048 0.153 0.000 1.253 240 H CB -0.550 29.273 29.762 0.102 0.000 1.363 240 H HN 0.501 nan 8.280 nan 0.000 0.494 241 N N -0.091 118.769 118.700 0.267 0.000 2.197 241 N HA -0.065 4.686 4.740 0.019 0.000 0.184 241 N C 1.714 177.357 175.510 0.221 0.000 1.030 241 N CA 0.347 53.528 53.050 0.218 0.000 0.851 241 N CB 0.283 38.836 38.487 0.109 0.000 1.003 241 N HN 0.053 nan 8.380 nan 0.000 0.430 242 K N 1.126 121.597 120.400 0.119 0.000 2.365 242 K HA 0.060 4.391 4.320 0.019 0.000 0.199 242 K C 1.494 178.107 176.600 0.022 0.000 1.045 242 K CA 0.357 56.683 56.287 0.065 0.000 0.962 242 K CB -0.255 32.256 32.500 0.019 0.000 0.759 242 K HN 0.301 nan 8.250 nan 0.000 0.469 243 L N -0.044 121.172 121.223 -0.013 0.000 2.642 243 L HA -0.056 4.295 4.340 0.019 0.000 0.236 243 L C 0.678 177.216 176.870 -0.553 0.000 1.169 243 L CA 0.757 55.443 54.840 -0.255 0.000 0.851 243 L CB -0.308 41.557 42.059 -0.324 0.000 0.968 243 L HN 0.017 nan 8.230 nan 0.000 0.453 244 F N -3.115 116.856 119.950 0.035 0.000 2.735 244 F HA 0.137 4.675 4.527 0.018 0.000 0.304 244 F C 1.510 177.316 175.800 0.010 0.000 1.119 244 F CA -0.122 57.892 58.000 0.024 0.000 1.280 244 F CB 0.009 39.025 39.000 0.026 0.000 0.994 244 F HN -0.283 nan 8.300 nan 0.000 0.520 245 V N 0.027 119.992 119.914 0.084 0.000 2.490 245 V HA -0.136 3.995 4.120 0.019 0.000 0.250 245 V C 0.884 176.993 176.094 0.025 0.000 1.061 245 V CA 1.900 64.227 62.300 0.044 0.000 1.064 245 V CB -0.059 31.763 31.823 -0.002 0.000 0.670 245 V HN 0.287 nan 8.190 nan 0.000 0.461 246 E N -0.716 119.489 120.200 0.008 0.000 2.320 246 E HA 0.399 4.760 4.350 0.019 0.000 0.264 246 E C -2.674 173.941 176.600 0.025 0.000 0.923 246 E CA -2.445 53.957 56.400 0.004 0.000 0.796 246 E CB 1.623 31.305 29.700 -0.029 0.000 1.262 246 E HN 0.099 nan 8.360 nan 0.000 0.428 247 P HA -0.107 nan 4.420 nan 0.000 0.262 247 P C -0.744 176.572 177.300 0.028 0.000 1.182 247 P CA 0.298 63.430 63.100 0.054 0.000 0.761 247 P CB 0.299 32.018 31.700 0.033 0.000 0.795 248 N N 4.661 123.398 118.700 0.061 0.000 2.492 248 N HA 0.032 4.784 4.740 0.019 0.000 0.262 248 N C -1.682 173.834 175.510 0.009 0.000 1.202 248 N CA -1.094 51.944 53.050 -0.021 0.000 0.926 248 N CB 0.572 39.084 38.487 0.042 0.000 1.078 248 N HN 0.246 nan 8.380 nan 0.000 0.454 249 P HA 0.203 nan 4.420 nan 0.000 0.254 249 P C 1.084 178.366 177.300 -0.031 0.000 1.620 249 P CA -0.068 63.004 63.100 -0.048 0.000 1.050 249 P CB 0.078 31.762 31.700 -0.026 0.000 1.539 250 I N 1.239 121.797 120.570 -0.021 0.000 2.118 250 I HA -0.197 3.984 4.170 0.019 0.000 0.241 250 I C -0.575 175.557 176.117 0.026 0.000 1.070 250 I CA 1.958 63.261 61.300 0.004 0.000 1.327 250 I CB -1.976 36.021 38.000 -0.005 0.000 1.034 250 I HN 0.081 nan 8.210 nan 0.000 0.405 251 P HA -0.108 nan 4.420 nan 0.000 0.217 251 P C 1.961 179.304 177.300 0.072 0.000 1.151 251 P CA 0.953 64.066 63.100 0.022 0.000 0.828 251 P CB 0.052 31.714 31.700 -0.063 0.000 0.788 252 V N -0.099 119.801 119.914 -0.024 0.000 2.626 252 V HA -0.198 3.933 4.120 0.019 0.000 0.252 252 V C 2.055 178.154 176.094 0.009 0.000 1.067 252 V CA 1.833 64.122 62.300 -0.018 0.000 1.081 252 V CB -0.794 30.984 31.823 -0.074 0.000 0.686 252 V HN 0.039 nan 8.190 nan 0.000 0.468 253 K N -1.356 119.059 120.400 0.025 0.000 2.025 253 K HA -0.215 4.116 4.320 0.019 0.000 0.207 253 K C 1.846 178.458 176.600 0.021 0.000 1.049 253 K CA 1.898 58.194 56.287 0.015 0.000 0.933 253 K CB -0.360 32.154 32.500 0.023 0.000 0.714 253 K HN 0.657 nan 8.250 nan 0.000 0.438 254 W N 1.660 122.929 121.300 -0.053 0.000 2.335 254 W HA -0.279 4.392 4.660 0.018 0.000 0.311 254 W C 2.143 178.631 176.519 -0.052 0.000 1.213 254 W CA 2.441 59.757 57.345 -0.048 0.000 1.274 254 W CB -0.347 29.087 29.460 -0.044 0.000 1.148 254 W HN 0.097 nan 8.180 nan 0.000 0.498 255 A N -0.616 122.220 122.820 0.027 0.000 1.933 255 A HA -0.237 4.094 4.320 0.019 0.000 0.218 255 A C 1.977 179.395 177.584 -0.277 0.000 1.175 255 A CA 1.886 53.842 52.037 -0.135 0.000 0.628 255 A CB -1.504 17.533 19.000 0.062 0.000 0.814 255 A HN 0.429 nan 8.150 nan 0.000 0.444 256 C N -0.686 118.492 119.300 -0.202 0.000 2.429 256 C HA -0.080 4.391 4.460 0.019 0.000 0.277 256 C C 2.720 177.539 174.990 -0.284 0.000 1.262 256 C CA 1.370 60.257 59.018 -0.219 0.000 1.733 256 C CB -0.877 26.776 27.740 -0.146 0.000 2.010 256 C HN 0.703 nan 8.230 nan 0.000 0.483 257 K N 0.907 121.106 120.400 -0.336 0.000 2.057 257 K HA -0.193 4.138 4.320 0.019 0.000 0.206 257 K C 1.990 178.328 176.600 -0.437 0.000 1.050 257 K CA 1.787 57.866 56.287 -0.346 0.000 0.935 257 K CB -0.251 32.050 32.500 -0.331 0.000 0.715 257 K HN 0.355 nan 8.250 nan 0.000 0.439 258 E N 1.022 120.809 120.200 -0.689 0.000 2.153 258 E HA -0.125 4.236 4.350 0.019 0.000 0.194 258 E C 1.628 178.006 176.600 -0.371 0.000 0.988 258 E CA 1.133 57.134 56.400 -0.665 0.000 0.811 258 E CB -0.101 28.936 29.700 -1.105 0.000 0.746 258 E HN 0.368 nan 8.360 nan 0.000 0.466 259 L N -1.005 120.021 121.223 -0.328 0.000 2.591 259 L HA 0.228 4.580 4.340 0.019 0.000 0.228 259 L C 1.328 178.062 176.870 -0.225 0.000 1.133 259 L CA 0.327 55.022 54.840 -0.242 0.000 0.880 259 L CB -0.330 41.584 42.059 -0.242 0.000 1.033 259 L HN 0.400 nan 8.230 nan 0.000 0.450 260 G N 0.372 109.037 108.800 -0.225 0.000 2.168 260 G HA2 -0.305 3.667 3.960 0.019 0.000 0.257 260 G HA3 -0.305 3.667 3.960 0.019 0.000 0.257 260 G C 0.799 175.586 174.900 -0.188 0.000 0.997 260 G CA 0.481 45.471 45.100 -0.182 0.000 0.708 260 G HN 0.385 nan 8.290 nan 0.000 0.520 261 L N -0.731 120.352 121.223 -0.233 0.000 2.249 261 L HA 0.284 4.635 4.340 0.019 0.000 0.207 261 L C 1.598 178.364 176.870 -0.173 0.000 1.090 261 L CA 1.198 55.888 54.840 -0.250 0.000 0.802 261 L CB 0.052 41.890 42.059 -0.369 0.000 0.947 261 L HN 0.452 nan 8.230 nan 0.000 0.453 262 V N -5.015 114.806 119.914 -0.155 0.000 2.960 262 V HA 0.686 4.817 4.120 0.019 0.000 0.315 262 V C 0.784 176.815 176.094 -0.105 0.000 1.087 262 V CA -0.361 61.874 62.300 -0.109 0.000 0.982 262 V CB 1.511 33.279 31.823 -0.091 0.000 1.039 262 V HN -0.031 nan 8.190 nan 0.000 0.437 263 A N 1.959 124.734 122.820 -0.075 0.000 1.929 263 A HA 0.321 4.653 4.320 0.019 0.000 0.216 263 A C 1.318 178.864 177.584 -0.064 0.000 1.176 263 A CA 1.691 53.688 52.037 -0.065 0.000 0.628 263 A CB -0.470 18.504 19.000 -0.044 0.000 0.816 263 A HN 1.736 nan 8.150 nan 0.000 0.444 264 T N -2.887 111.633 114.554 -0.057 0.000 2.883 264 T HA 0.446 4.807 4.350 0.019 0.000 0.301 264 T C -0.821 173.855 174.700 -0.040 0.000 1.158 264 T CA 0.082 62.156 62.100 -0.044 0.000 1.007 264 T CB 1.809 70.665 68.868 -0.020 0.000 1.186 264 T HN 0.141 nan 8.240 nan 0.000 0.499 265 D N 0.158 120.548 120.400 -0.017 0.000 2.388 265 D HA 0.162 4.814 4.640 0.019 0.000 0.221 265 D C 0.384 176.702 176.300 0.030 0.000 1.133 265 D CA -0.242 53.765 54.000 0.012 0.000 0.831 265 D CB -0.513 40.328 40.800 0.069 0.000 0.962 265 D HN 0.551 nan 8.370 nan 0.000 0.502 266 T N 0.955 115.518 114.554 0.016 0.000 2.933 266 T HA 0.285 4.647 4.350 0.019 0.000 0.306 266 T C 0.246 174.953 174.700 0.011 0.000 1.045 266 T CA 0.244 62.353 62.100 0.015 0.000 1.143 266 T CB 0.502 69.374 68.868 0.008 0.000 1.003 266 T HN 0.084 nan 8.240 nan 0.000 0.540 267 L N 2.092 123.322 121.223 0.012 0.000 2.277 267 L HA 0.628 4.979 4.340 0.019 0.000 0.254 267 L C 0.244 177.116 176.870 0.003 0.000 1.044 267 L CA -1.180 53.663 54.840 0.006 0.000 0.842 267 L CB 1.599 43.663 42.059 0.007 0.000 1.422 267 L HN 0.397 nan 8.230 nan 0.000 0.422 268 R N 0.417 120.916 120.500 -0.001 0.000 2.474 268 R HA 0.605 4.957 4.340 0.019 0.000 0.295 268 R C -1.042 175.254 176.300 -0.008 0.000 0.980 268 R CA -0.896 55.203 56.100 -0.003 0.000 0.934 268 R CB 1.238 31.537 30.300 -0.002 0.000 1.101 268 R HN 0.421 nan 8.270 nan 0.000 0.469 269 L N 4.323 125.541 121.223 -0.009 0.000 2.559 269 L HA 0.012 4.363 4.340 0.019 0.000 0.282 269 L C -0.983 175.874 176.870 -0.022 0.000 1.232 269 L CA -0.790 54.042 54.840 -0.014 0.000 0.885 269 L CB 0.364 42.416 42.059 -0.012 0.000 1.131 269 L HN 0.494 nan 8.230 nan 0.000 0.498 270 P HA 0.044 nan 4.420 nan 0.000 0.255 270 P C -0.097 177.191 177.300 -0.020 0.000 1.301 270 P CA 0.142 63.226 63.100 -0.026 0.000 0.817 270 P CB 0.306 31.984 31.700 -0.036 0.000 1.259 271 M N 1.045 120.635 119.600 -0.016 0.000 2.228 271 M HA 0.170 4.661 4.480 0.019 0.000 0.351 271 M C 0.779 177.075 176.300 -0.006 0.000 1.233 271 M CA 0.594 55.888 55.300 -0.010 0.000 1.129 271 M CB 0.187 32.783 32.600 -0.006 0.000 1.604 271 M HN -0.034 nan 8.290 nan 0.000 0.457 272 T N 1.075 115.626 114.554 -0.006 0.000 2.924 272 T HA 0.725 5.087 4.350 0.019 0.000 0.291 272 T C -2.710 171.990 174.700 -0.001 0.000 1.045 272 T CA -2.071 60.026 62.100 -0.005 0.000 1.015 272 T CB 1.341 70.204 68.868 -0.010 0.000 1.103 272 T HN 0.307 nan 8.240 nan 0.000 0.496 273 P HA 0.146 nan 4.420 nan 0.000 0.265 273 P C 0.229 177.518 177.300 -0.017 0.000 1.187 273 P CA -0.440 62.665 63.100 0.009 0.000 0.766 273 P CB 0.231 31.939 31.700 0.013 0.000 0.820 274 I N 2.073 122.628 120.570 -0.026 0.000 2.948 274 I HA -0.075 4.106 4.170 0.019 0.000 0.303 274 I C 0.907 176.946 176.117 -0.131 0.000 1.224 274 I CA 0.539 61.776 61.300 -0.104 0.000 1.442 274 I CB 0.448 38.327 38.000 -0.201 0.000 1.328 274 I HN 0.457 nan 8.210 nan 0.000 0.578 275 T N 2.147 116.620 114.554 -0.134 0.000 2.849 275 T HA 0.133 4.494 4.350 0.019 0.000 0.284 275 T C 0.873 175.466 174.700 -0.178 0.000 1.004 275 T CA -0.651 61.376 62.100 -0.121 0.000 1.021 275 T CB 1.082 69.896 68.868 -0.090 0.000 1.013 275 T HN 0.591 nan 8.240 nan 0.000 0.527 276 D N 0.640 120.958 120.400 -0.137 0.000 2.104 276 D HA -0.132 4.519 4.640 0.019 0.000 0.194 276 D C 2.254 178.458 176.300 -0.160 0.000 0.994 276 D CA 1.775 55.688 54.000 -0.144 0.000 0.830 276 D CB -0.645 40.103 40.800 -0.087 0.000 0.959 276 D HN 0.634 nan 8.370 nan 0.000 0.452 277 S N -0.357 115.270 115.700 -0.122 0.000 2.370 277 S HA -0.114 4.367 4.470 0.019 0.000 0.226 277 S C 2.101 176.613 174.600 -0.148 0.000 1.033 277 S CA 1.882 60.016 58.200 -0.111 0.000 1.011 277 S CB -0.534 62.620 63.200 -0.076 0.000 0.852 277 S HN 0.326 nan 8.310 nan 0.000 0.457 278 G N 1.183 109.878 108.800 -0.176 0.000 2.402 278 G HA2 -0.183 3.788 3.960 0.019 0.000 0.216 278 G HA3 -0.183 3.788 3.960 0.019 0.000 0.216 278 G C 1.534 176.222 174.900 -0.352 0.000 1.162 278 G CA 0.716 45.691 45.100 -0.208 0.000 0.777 278 G HN 0.553 nan 8.290 nan 0.000 0.539 279 R N 0.203 120.389 120.500 -0.522 0.000 2.091 279 R HA -0.096 4.255 4.340 0.019 0.000 0.238 279 R C 2.337 178.284 176.300 -0.589 0.000 1.136 279 R CA 1.540 57.078 56.100 -0.937 0.000 0.959 279 R CB -0.115 29.660 30.300 -0.876 0.000 0.856 279 R HN 0.193 nan 8.270 nan 0.000 0.437 280 E N -0.298 119.720 120.200 -0.303 0.000 2.150 280 E HA -0.101 4.261 4.350 0.019 0.000 0.193 280 E C 1.927 178.465 176.600 -0.104 0.000 0.985 280 E CA 1.513 57.822 56.400 -0.152 0.000 0.814 280 E CB -0.287 29.356 29.700 -0.094 0.000 0.752 280 E HN 0.384 nan 8.360 nan 0.000 0.466 281 T N 0.873 115.354 114.554 -0.122 0.000 2.777 281 T HA -0.065 4.296 4.350 0.019 0.000 0.266 281 T C 2.111 176.784 174.700 -0.045 0.000 1.040 281 T CA 1.137 63.195 62.100 -0.070 0.000 1.141 281 T CB -0.134 68.691 68.868 -0.071 0.000 0.868 281 T HN -0.017 nan 8.240 nan 0.000 0.444 282 V N 1.316 121.182 119.914 -0.079 0.000 2.548 282 V HA -0.050 4.081 4.120 0.019 0.000 0.249 282 V C 2.568 178.752 176.094 0.149 0.000 1.055 282 V CA 1.252 63.571 62.300 0.032 0.000 1.065 282 V CB -0.617 31.247 31.823 0.068 0.000 0.681 282 V HN 0.337 nan 8.190 nan 0.000 0.462 283 R N 0.626 121.206 120.500 0.133 0.000 2.080 283 R HA -0.201 4.150 4.340 0.019 0.000 0.236 283 R C 2.366 178.739 176.300 0.122 0.000 1.137 283 R CA 1.878 58.104 56.100 0.210 0.000 0.943 283 R CB -0.516 29.881 30.300 0.162 0.000 0.846 283 R HN 0.460 nan 8.270 nan 0.000 0.431 284 A N 0.840 123.702 122.820 0.070 0.000 1.873 284 A HA -0.188 4.143 4.320 0.019 0.000 0.218 284 A C 2.416 180.052 177.584 0.087 0.000 1.193 284 A CA 2.057 54.133 52.037 0.066 0.000 0.629 284 A CB -1.051 17.972 19.000 0.039 0.000 0.826 284 A HN 0.588 nan 8.150 nan 0.000 0.447 285 A N -0.401 122.455 122.820 0.061 0.000 1.892 285 A HA -0.130 4.201 4.320 0.019 0.000 0.218 285 A C 2.210 179.843 177.584 0.081 0.000 1.188 285 A CA 1.728 53.792 52.037 0.044 0.000 0.631 285 A CB -0.710 18.298 19.000 0.013 0.000 0.822 285 A HN 0.502 nan 8.150 nan 0.000 0.447 286 L N -0.692 120.586 121.223 0.091 0.000 2.046 286 L HA -0.216 4.136 4.340 0.019 0.000 0.208 286 L C 3.220 180.139 176.870 0.081 0.000 1.077 286 L CA 1.949 56.838 54.840 0.082 0.000 0.747 286 L CB -0.686 41.427 42.059 0.089 0.000 0.896 286 L HN 0.533 nan 8.230 nan 0.000 0.432 287 K N -0.826 119.627 120.400 0.089 0.000 2.026 287 K HA -0.260 4.072 4.320 0.019 0.000 0.208 287 K C 2.056 178.704 176.600 0.079 0.000 1.048 287 K CA 1.791 58.120 56.287 0.071 0.000 0.929 287 K CB -1.554 30.984 32.500 0.063 0.000 0.713 287 K HN 0.450 nan 8.250 nan 0.000 0.439 288 H N 0.327 119.405 119.070 0.013 0.000 2.390 288 H HA 0.027 4.593 4.556 0.018 0.000 0.298 288 H C 2.069 177.397 175.328 -0.000 0.000 1.106 288 H CA 1.857 57.909 56.048 0.006 0.000 1.297 288 H CB -0.235 29.530 29.762 0.005 0.000 1.375 288 H HN 0.449 nan 8.280 nan 0.000 0.509 289 A N -0.349 122.578 122.820 0.179 0.000 2.206 289 A HA 0.214 4.545 4.320 0.019 0.000 0.211 289 A C 1.780 179.391 177.584 0.046 0.000 1.158 289 A CA 1.035 53.136 52.037 0.107 0.000 0.761 289 A CB -0.481 18.559 19.000 0.067 0.000 0.801 289 A HN 0.643 nan 8.150 nan 0.000 0.473 290 G N -1.211 107.607 108.800 0.029 0.000 2.182 290 G HA2 -0.214 3.757 3.960 0.019 0.000 0.248 290 G HA3 -0.214 3.757 3.960 0.019 0.000 0.248 290 G C 0.432 175.340 174.900 0.013 0.000 1.042 290 G CA 0.430 45.535 45.100 0.008 0.000 0.775 290 G HN 0.497 nan 8.290 nan 0.000 0.501 291 L N -0.761 120.474 121.223 0.020 0.000 2.616 291 L HA 0.644 4.995 4.340 0.019 0.000 0.229 291 L C 1.886 178.754 176.870 -0.003 0.000 1.110 291 L CA 0.720 55.566 54.840 0.011 0.000 0.884 291 L CB -0.263 41.805 42.059 0.015 0.000 1.115 291 L HN 1.545 nan 8.230 nan 0.000 0.481 292 L N 0.000 121.227 121.223 0.006 0.000 2.949 292 L HA 0.000 4.351 4.340 0.019 0.000 0.249 292 L CA 0.000 54.843 54.840 0.004 0.000 0.813 292 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 292 L HN 0.000 nan 8.230 nan 0.000 0.502