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 2pur_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFTGSIVAIV TPMDEKGNVC RASLKKLIDY HVASGTSAIV SVGSTGESAT DATA SEQUENCE LNHDEHADVV MMTLDLADGR IPVIAGTGAN ATAEAISLTQ RFNDSGIVGC DATA SEQUENCE LTVTPYYNRP 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 0.000 175.829 176.300 -0.785 0.000 1.140 1 M CA 0.000 54.872 55.300 -0.714 0.000 0.988 1 M CB 0.000 32.406 32.600 -0.324 0.000 1.302 2 F N 1.061 120.972 119.950 -0.065 0.000 2.805 2 F HA 0.335 4.862 4.527 0.000 0.000 0.317 2 F C 0.634 176.399 175.800 -0.058 0.000 1.146 2 F CA -0.260 57.693 58.000 -0.078 0.000 1.265 2 F CB 0.657 39.592 39.000 -0.108 0.000 0.992 2 F HN 0.474 nan 8.300 nan 0.000 0.511 3 T N -2.994 111.592 114.554 0.053 0.000 2.887 3 T HA 0.828 5.178 4.350 0.000 0.000 0.292 3 T C 0.397 175.118 174.700 0.036 0.000 1.087 3 T CA -0.381 61.760 62.100 0.068 0.000 1.009 3 T CB 1.878 70.783 68.868 0.061 0.000 1.203 3 T HN 0.634 nan 8.240 nan 0.000 0.518 4 G N 0.915 109.750 108.800 0.058 0.000 2.525 4 G HA2 -0.106 3.854 3.960 0.000 0.000 0.248 4 G HA3 -0.106 3.854 3.960 0.000 0.000 0.248 4 G C 0.046 174.960 174.900 0.024 0.000 1.238 4 G CA -0.100 45.023 45.100 0.037 0.000 0.926 4 G HN 1.639 nan 8.290 nan 0.000 0.574 5 S N 0.180 115.887 115.700 0.012 0.000 2.416 5 S HA 0.605 5.075 4.470 0.000 0.000 0.287 5 S C 0.284 174.872 174.600 -0.020 0.000 1.139 5 S CA -0.491 57.713 58.200 0.007 0.000 1.058 5 S CB -0.510 62.704 63.200 0.023 0.000 0.967 5 S HN 0.616 nan 8.310 nan 0.000 0.495 6 I N 5.128 125.677 120.570 -0.034 0.000 2.362 6 I HA 0.361 4.531 4.170 0.000 0.000 0.289 6 I C -0.076 175.988 176.117 -0.087 0.000 0.994 6 I CA -0.879 60.380 61.300 -0.068 0.000 1.158 6 I CB 1.865 39.831 38.000 -0.056 0.000 1.315 6 I HN 0.297 nan 8.210 nan 0.000 0.451 7 V N 6.734 126.557 119.914 -0.153 0.000 2.461 7 V HA 0.507 4.627 4.120 0.000 0.000 0.275 7 V C 0.622 176.629 176.094 -0.144 0.000 1.047 7 V CA -0.336 61.862 62.300 -0.170 0.000 0.955 7 V CB 1.402 32.991 31.823 -0.390 0.000 0.988 7 V HN 0.839 nan 8.190 nan 0.000 0.471 8 A N 7.993 130.761 122.820 -0.087 0.000 2.805 8 A HA 0.392 4.712 4.320 0.000 0.000 0.301 8 A C 0.097 177.649 177.584 -0.054 0.000 1.557 8 A CA -0.166 51.827 52.037 -0.074 0.000 1.254 8 A CB -0.495 18.474 19.000 -0.052 0.000 1.114 8 A HN 0.918 nan 8.150 nan 0.000 0.553 9 I N 3.487 124.013 120.570 -0.075 0.000 2.634 9 I HA 0.177 4.347 4.170 0.000 0.000 0.284 9 I C 0.711 176.819 176.117 -0.015 0.000 1.124 9 I CA -0.308 60.967 61.300 -0.041 0.000 1.417 9 I CB 1.213 39.178 38.000 -0.057 0.000 1.396 9 I HN 0.565 nan 8.210 nan 0.000 0.571 10 V N 3.692 123.611 119.914 0.009 0.000 2.999 10 V HA 0.143 4.263 4.120 0.000 0.000 0.307 10 V C 0.280 176.373 176.094 -0.001 0.000 1.084 10 V CA -0.289 62.013 62.300 0.002 0.000 1.155 10 V CB 0.688 32.515 31.823 0.006 0.000 0.975 10 V HN 0.772 nan 8.190 nan 0.000 0.490 11 T N 6.514 121.063 114.554 -0.008 0.000 2.891 11 T HA 0.365 4.715 4.350 0.000 0.000 0.315 11 T C -2.349 172.351 174.700 -0.001 0.000 1.054 11 T CA -0.665 61.431 62.100 -0.006 0.000 0.958 11 T CB 0.456 69.314 68.868 -0.015 0.000 1.008 11 T HN 0.808 nan 8.240 nan 0.000 0.521 12 P HA 0.269 nan 4.420 nan 0.000 0.271 12 P C -0.652 176.649 177.300 0.001 0.000 1.216 12 P CA -0.269 62.830 63.100 -0.002 0.000 0.776 12 P CB 0.682 32.379 31.700 -0.006 0.000 0.881 13 M N 1.819 121.419 119.600 0.001 0.000 2.530 13 M HA 0.266 4.746 4.480 0.000 0.000 0.307 13 M C 0.392 176.693 176.300 0.002 0.000 1.161 13 M CA -0.821 54.482 55.300 0.004 0.000 0.903 13 M CB 1.854 34.458 32.600 0.007 0.000 1.711 13 M HN 0.320 nan 8.290 nan 0.000 0.451 14 D N 0.211 120.613 120.400 0.004 0.000 2.380 14 D HA 0.033 4.673 4.640 0.000 0.000 0.254 14 D C 0.662 176.965 176.300 0.005 0.000 1.288 14 D CA -0.276 53.725 54.000 0.003 0.000 1.008 14 D CB 0.308 41.110 40.800 0.003 0.000 1.099 14 D HN 0.422 nan 8.370 nan 0.000 0.537 15 E N -1.532 118.671 120.200 0.005 0.000 2.333 15 E HA -0.106 4.244 4.350 0.000 0.000 0.198 15 E C 1.334 177.939 176.600 0.008 0.000 1.007 15 E CA 0.938 57.342 56.400 0.008 0.000 0.845 15 E CB -0.389 29.315 29.700 0.007 0.000 0.766 15 E HN 0.438 nan 8.360 nan 0.000 0.507 16 K N -1.155 119.250 120.400 0.008 0.000 2.404 16 K HA 0.193 4.513 4.320 0.000 0.000 0.194 16 K C 1.300 177.906 176.600 0.009 0.000 1.023 16 K CA 0.468 56.760 56.287 0.008 0.000 1.094 16 K CB 0.750 33.255 32.500 0.008 0.000 0.841 16 K HN 0.314 nan 8.250 nan 0.000 0.523 17 G N 1.830 110.636 108.800 0.010 0.000 2.143 17 G HA2 -0.213 3.747 3.960 0.000 0.000 0.248 17 G HA3 -0.213 3.747 3.960 0.000 0.000 0.248 17 G C -0.388 174.520 174.900 0.012 0.000 0.991 17 G CA -0.239 44.867 45.100 0.011 0.000 0.689 17 G HN 0.247 nan 8.290 nan 0.000 0.522 18 N N -0.339 118.368 118.700 0.012 0.000 2.456 18 N HA 0.446 5.186 4.740 0.000 0.000 0.296 18 N C 0.395 175.914 175.510 0.014 0.000 1.102 18 N CA -0.342 52.718 53.050 0.015 0.000 0.924 18 N CB 2.125 40.621 38.487 0.015 0.000 1.186 18 N HN 0.206 nan 8.380 nan 0.000 0.492 19 V N 1.400 121.325 119.914 0.018 0.000 2.644 19 V HA -0.099 4.021 4.120 0.000 0.000 0.305 19 V C 0.114 176.216 176.094 0.014 0.000 1.053 19 V CA -0.042 62.269 62.300 0.017 0.000 1.186 19 V CB 0.071 31.908 31.823 0.024 0.000 0.895 19 V HN 0.781 nan 8.190 nan 0.000 0.490 20 C N 8.051 127.357 119.300 0.010 0.000 2.203 20 C HA 0.417 4.877 4.460 0.000 0.000 0.325 20 C C 1.646 176.641 174.990 0.008 0.000 1.156 20 C CA -0.532 58.490 59.018 0.006 0.000 1.597 20 C CB -0.420 27.320 27.740 -0.001 0.000 2.148 20 C HN 1.127 nan 8.230 nan 0.000 0.472 21 R N 3.881 124.388 120.500 0.011 0.000 2.091 21 R HA -0.114 4.226 4.340 0.000 0.000 0.238 21 R C 2.087 178.392 176.300 0.009 0.000 1.136 21 R CA 2.076 58.184 56.100 0.013 0.000 0.959 21 R CB -0.149 30.160 30.300 0.014 0.000 0.856 21 R HN 0.855 nan 8.270 nan 0.000 0.437 22 A N 0.001 122.823 122.820 0.004 0.000 1.902 22 A HA -0.135 4.185 4.320 0.000 0.000 0.217 22 A C 2.203 179.785 177.584 -0.004 0.000 1.181 22 A CA 1.939 53.976 52.037 -0.001 0.000 0.623 22 A CB -0.504 18.493 19.000 -0.005 0.000 0.818 22 A HN 0.427 nan 8.150 nan 0.000 0.443 23 S N -0.686 115.010 115.700 -0.007 0.000 2.383 23 S HA -0.094 4.376 4.470 0.000 0.000 0.227 23 S C 1.831 176.430 174.600 -0.001 0.000 1.026 23 S CA 1.270 59.461 58.200 -0.015 0.000 0.981 23 S CB -0.355 62.833 63.200 -0.020 0.000 0.818 23 S HN 0.464 nan 8.310 nan 0.000 0.472 24 L N 2.342 123.571 121.223 0.011 0.000 2.046 24 L HA 0.001 4.341 4.340 0.000 0.000 0.208 24 L C 2.139 179.031 176.870 0.036 0.000 1.077 24 L CA 1.810 56.666 54.840 0.026 0.000 0.747 24 L CB -0.623 41.451 42.059 0.024 0.000 0.896 24 L HN 0.165 nan 8.230 nan 0.000 0.432 25 K N -0.335 120.080 120.400 0.026 0.000 2.032 25 K HA -0.282 4.038 4.320 0.000 0.000 0.209 25 K C 2.332 178.952 176.600 0.034 0.000 1.048 25 K CA 1.961 58.264 56.287 0.028 0.000 0.927 25 K CB -0.195 32.316 32.500 0.017 0.000 0.712 25 K HN 0.302 nan 8.250 nan 0.000 0.441 26 K N 0.678 121.089 120.400 0.018 0.000 2.032 26 K HA -0.144 4.176 4.320 0.000 0.000 0.209 26 K C 2.184 178.808 176.600 0.040 0.000 1.048 26 K CA 1.568 57.861 56.287 0.010 0.000 0.927 26 K CB -0.131 32.353 32.500 -0.027 0.000 0.712 26 K HN 0.163 nan 8.250 nan 0.000 0.441 27 L N 0.715 121.968 121.223 0.050 0.000 2.012 27 L HA -0.223 4.117 4.340 0.000 0.000 0.210 27 L C 2.453 179.470 176.870 0.246 0.000 1.073 27 L CA 1.341 56.262 54.840 0.135 0.000 0.748 27 L CB -0.469 41.676 42.059 0.144 0.000 0.891 27 L HN 0.250 nan 8.230 nan 0.000 0.431 28 I N -0.294 120.381 120.570 0.174 0.000 2.179 28 I HA -0.290 3.880 4.170 0.000 0.000 0.242 28 I C 2.159 178.350 176.117 0.122 0.000 1.088 28 I CA 1.179 62.576 61.300 0.161 0.000 1.357 28 I CB -0.460 37.593 38.000 0.088 0.000 1.051 28 I HN 0.261 nan 8.210 nan 0.000 0.409 29 D N 0.205 120.658 120.400 0.087 0.000 2.123 29 D HA -0.253 4.387 4.640 0.000 0.000 0.196 29 D C 1.920 178.256 176.300 0.061 0.000 0.992 29 D CA 1.421 55.457 54.000 0.060 0.000 0.833 29 D CB -0.406 40.421 40.800 0.045 0.000 0.954 29 D HN 0.395 nan 8.370 nan 0.000 0.455 30 Y N 1.259 121.510 120.300 -0.081 0.000 2.181 30 Y HA -0.245 4.305 4.550 0.000 0.000 0.288 30 Y C 2.337 178.100 175.900 -0.229 0.000 1.146 30 Y CA 1.759 59.755 58.100 -0.174 0.000 1.164 30 Y CB -0.358 37.953 38.460 -0.249 0.000 0.982 30 Y HN 0.134 nan 8.280 nan 0.000 0.515 31 H N -1.214 117.792 119.070 -0.107 0.000 2.428 31 H HA -0.077 4.479 4.556 0.000 0.000 0.296 31 H C 2.520 177.757 175.328 -0.151 0.000 1.062 31 H CA 1.559 57.484 56.048 -0.204 0.000 1.350 31 H CB -0.410 29.307 29.762 -0.075 0.000 1.403 31 H HN 0.336 nan 8.280 nan 0.000 0.533 32 V N 1.184 121.103 119.914 0.009 0.000 2.295 32 V HA -0.233 3.887 4.120 0.000 0.000 0.246 32 V C 2.783 178.844 176.094 -0.056 0.000 1.049 32 V CA 1.686 63.977 62.300 -0.015 0.000 1.024 32 V CB -0.939 30.884 31.823 -0.000 0.000 0.648 32 V HN 0.449 nan 8.190 nan 0.000 0.447 33 A N -0.901 121.872 122.820 -0.079 0.000 2.015 33 A HA -0.130 4.190 4.320 0.000 0.000 0.219 33 A C 2.258 179.766 177.584 -0.128 0.000 1.163 33 A CA 1.919 53.905 52.037 -0.085 0.000 0.646 33 A CB -0.341 18.623 19.000 -0.061 0.000 0.806 33 A HN 0.512 nan 8.150 nan 0.000 0.448 34 S N -1.765 113.802 115.700 -0.222 0.000 2.556 34 S HA 0.388 4.858 4.470 0.000 0.000 0.216 34 S C 1.260 175.769 174.600 -0.152 0.000 0.970 34 S CA 0.596 58.642 58.200 -0.258 0.000 0.912 34 S CB 0.292 63.158 63.200 -0.556 0.000 0.790 34 S HN 1.554 nan 8.310 nan 0.000 0.504 35 G N 2.068 110.807 108.800 -0.101 0.000 2.136 35 G HA2 -0.254 3.706 3.960 0.000 0.000 0.242 35 G HA3 -0.254 3.706 3.960 0.000 0.000 0.242 35 G C 0.131 175.008 174.900 -0.039 0.000 0.989 35 G CA 0.209 45.274 45.100 -0.058 0.000 0.682 35 G HN 0.450 nan 8.290 nan 0.000 0.522 36 T N 0.972 115.513 114.554 -0.023 0.000 2.940 36 T HA 0.371 4.721 4.350 0.000 0.000 0.309 36 T C 1.713 176.393 174.700 -0.033 0.000 1.056 36 T CA 0.628 62.729 62.100 0.002 0.000 1.137 36 T CB 1.349 70.266 68.868 0.082 0.000 0.976 36 T HN 0.232 nan 8.240 nan 0.000 0.547 37 S N 1.504 117.176 115.700 -0.047 0.000 2.387 37 S HA 0.306 4.776 4.470 0.000 0.000 0.226 37 S C 0.886 175.427 174.600 -0.100 0.000 1.026 37 S CA 0.608 58.767 58.200 -0.069 0.000 0.972 37 S CB 0.037 63.200 63.200 -0.063 0.000 0.814 37 S HN 0.958 nan 8.310 nan 0.000 0.477 38 A N -0.074 122.684 122.820 -0.104 0.000 2.586 38 A HA 0.722 5.042 4.320 0.000 0.000 0.290 38 A C -1.798 175.706 177.584 -0.134 0.000 1.086 38 A CA -0.725 51.239 52.037 -0.121 0.000 0.665 38 A CB 0.724 19.639 19.000 -0.142 0.000 1.279 38 A HN 0.183 nan 8.150 nan 0.000 0.423 39 I N 1.037 121.531 120.570 -0.127 0.000 2.389 39 I HA 0.385 4.555 4.170 0.000 0.000 0.288 39 I C -0.755 175.298 176.117 -0.107 0.000 0.999 39 I CA -0.944 60.269 61.300 -0.145 0.000 1.129 39 I CB 1.935 39.858 38.000 -0.129 0.000 1.288 39 I HN 0.326 nan 8.210 nan 0.000 0.444 40 V N 5.335 125.183 119.914 -0.109 0.000 2.385 40 V HA 0.150 4.270 4.120 0.000 0.000 0.269 40 V C 0.421 176.462 176.094 -0.089 0.000 1.043 40 V CA -0.056 62.189 62.300 -0.092 0.000 0.906 40 V CB 1.271 33.035 31.823 -0.099 0.000 0.995 40 V HN 0.760 nan 8.190 nan 0.000 0.467 41 S N 4.158 119.807 115.700 -0.086 0.000 2.457 41 S HA 0.437 4.907 4.470 0.000 0.000 0.289 41 S C 0.223 174.768 174.600 -0.091 0.000 1.163 41 S CA -0.428 57.725 58.200 -0.079 0.000 1.078 41 S CB 0.781 63.936 63.200 -0.075 0.000 0.987 41 S HN 1.080 nan 8.310 nan 0.000 0.482 42 V N 3.831 123.678 119.914 -0.111 0.000 5.820 42 V HA -0.204 3.916 4.120 0.000 0.000 0.300 42 V C 1.112 177.129 176.094 -0.128 0.000 0.585 42 V CA 0.987 63.166 62.300 -0.202 0.000 0.629 42 V CB -2.685 28.835 31.823 -0.504 0.000 0.291 42 V HN 0.958 nan 8.190 nan 0.000 0.887 43 G N 0.263 109.029 108.800 -0.057 0.000 2.504 43 G HA2 0.430 4.390 3.960 0.000 0.000 0.257 43 G HA3 0.430 4.390 3.960 0.000 0.000 0.257 43 G C 1.074 175.994 174.900 0.033 0.000 1.451 43 G CA 0.330 45.433 45.100 0.005 0.000 1.059 43 G HN 0.482 nan 8.290 nan 0.000 0.550 44 S N -0.731 115.031 115.700 0.102 0.000 2.370 44 S HA -0.139 4.331 4.470 0.000 0.000 0.226 44 S C 2.493 177.129 174.600 0.060 0.000 1.033 44 S CA 1.938 60.205 58.200 0.111 0.000 1.011 44 S CB -0.458 62.863 63.200 0.202 0.000 0.852 44 S HN 0.590 nan 8.310 nan 0.000 0.457 45 T N 1.180 115.763 114.554 0.048 0.000 2.962 45 T HA 0.009 4.359 4.350 0.000 0.000 0.270 45 T C 1.701 176.402 174.700 0.000 0.000 1.088 45 T CA 1.126 63.242 62.100 0.027 0.000 1.127 45 T CB -0.369 68.512 68.868 0.022 0.000 0.883 45 T HN 0.527 nan 8.240 nan 0.000 0.493 46 G N 0.548 109.338 108.800 -0.016 0.000 3.181 46 G HA2 0.190 4.150 3.960 0.000 0.000 0.219 46 G HA3 0.190 4.150 3.960 0.000 0.000 0.219 46 G C 0.103 174.976 174.900 -0.045 0.000 1.182 46 G CA -0.296 44.782 45.100 -0.037 0.000 0.791 46 G HN 0.544 nan 8.290 nan 0.000 0.537 47 E N -0.221 119.963 120.200 -0.025 0.000 2.416 47 E HA -0.278 4.072 4.350 0.000 0.000 0.249 47 E C 1.880 178.456 176.600 -0.039 0.000 1.124 47 E CA 0.258 56.645 56.400 -0.022 0.000 0.732 47 E CB -1.476 28.216 29.700 -0.014 0.000 1.286 47 E HN 0.622 nan 8.360 nan 0.000 0.394 48 S N -0.818 114.849 115.700 -0.054 0.000 2.392 48 S HA -0.308 4.162 4.470 0.000 0.000 0.232 48 S C 2.107 176.718 174.600 0.019 0.000 1.041 48 S CA 1.306 59.476 58.200 -0.050 0.000 1.026 48 S CB -0.191 63.015 63.200 0.010 0.000 0.845 48 S HN 0.560 nan 8.310 nan 0.000 0.465 49 A N 1.686 124.497 122.820 -0.014 0.000 1.972 49 A HA -0.001 4.319 4.320 0.000 0.000 0.219 49 A C 2.427 180.007 177.584 -0.007 0.000 1.169 49 A CA 1.972 53.987 52.037 -0.036 0.000 0.635 49 A CB -1.136 17.820 19.000 -0.073 0.000 0.810 49 A HN 0.890 nan 8.150 nan 0.000 0.446 50 T N -3.153 111.402 114.554 0.002 0.000 3.085 50 T HA 0.555 4.905 4.350 0.000 0.000 0.264 50 T C 0.157 174.871 174.700 0.024 0.000 1.019 50 T CA -0.357 61.747 62.100 0.007 0.000 0.910 50 T CB -0.314 68.554 68.868 0.000 0.000 1.059 50 T HN 0.149 nan 8.240 nan 0.000 0.542 51 L N 3.343 124.592 121.223 0.043 0.000 2.307 51 L HA 0.520 4.860 4.340 0.000 0.000 0.282 51 L C 0.177 177.122 176.870 0.125 0.000 1.051 51 L CA -1.199 53.685 54.840 0.074 0.000 0.804 51 L CB 1.015 43.117 42.059 0.071 0.000 1.197 51 L HN 0.272 nan 8.230 nan 0.000 0.431 52 N N -0.078 118.685 118.700 0.106 0.000 2.381 52 N HA 0.012 4.752 4.740 0.000 0.000 0.254 52 N C 0.711 176.361 175.510 0.233 0.000 1.264 52 N CA -0.152 52.957 53.050 0.100 0.000 0.942 52 N CB 0.284 38.794 38.487 0.038 0.000 1.190 52 N HN 0.496 nan 8.380 nan 0.000 0.495 53 H N -1.805 117.328 119.070 0.105 0.000 2.422 53 H HA -0.131 4.425 4.556 0.000 0.000 0.298 53 H C 0.504 175.870 175.328 0.063 0.000 1.098 53 H CA 1.112 57.206 56.048 0.078 0.000 1.315 53 H CB 0.202 29.961 29.762 -0.006 0.000 1.382 53 H HN 0.680 nan 8.280 nan 0.000 0.523 54 D N 0.374 120.877 120.400 0.171 0.000 2.123 54 D HA -0.109 4.531 4.640 0.000 0.000 0.200 54 D C 1.913 178.289 176.300 0.127 0.000 0.976 54 D CA 0.995 55.056 54.000 0.102 0.000 0.831 54 D CB 0.131 40.968 40.800 0.063 0.000 0.974 54 D HN 0.406 nan 8.370 nan 0.000 0.469 55 E N -1.017 119.268 120.200 0.142 0.000 2.077 55 E HA -0.211 4.139 4.350 0.000 0.000 0.193 55 E C 1.910 178.632 176.600 0.203 0.000 0.989 55 E CA 0.854 57.337 56.400 0.138 0.000 0.800 55 E CB -0.212 29.552 29.700 0.108 0.000 0.746 55 E HN 0.539 nan 8.360 nan 0.000 0.452 56 H N 0.347 119.499 119.070 0.137 0.000 2.265 56 H HA -0.187 4.369 4.556 0.000 0.000 0.295 56 H C 2.120 177.581 175.328 0.221 0.000 1.084 56 H CA 1.583 57.735 56.048 0.174 0.000 1.261 56 H CB 0.019 29.915 29.762 0.223 0.000 1.360 56 H HN 0.192 nan 8.280 nan 0.000 0.487 57 A N 0.609 123.669 122.820 0.400 0.000 1.940 57 A HA -0.219 4.101 4.320 0.000 0.000 0.219 57 A C 2.042 179.785 177.584 0.264 0.000 1.176 57 A CA 1.952 54.186 52.037 0.329 0.000 0.631 57 A CB -0.475 18.519 19.000 -0.011 0.000 0.814 57 A HN 0.571 nan 8.150 nan 0.000 0.446 58 D N -0.325 120.183 120.400 0.179 0.000 2.123 58 D HA -0.110 4.530 4.640 0.000 0.000 0.196 58 D C 2.058 178.434 176.300 0.127 0.000 0.992 58 D CA 1.472 55.548 54.000 0.126 0.000 0.833 58 D CB -0.449 40.406 40.800 0.092 0.000 0.954 58 D HN 0.221 nan 8.370 nan 0.000 0.455 59 V N 0.513 120.509 119.914 0.137 0.000 2.343 59 V HA -0.195 3.925 4.120 0.000 0.000 0.247 59 V C 2.624 178.777 176.094 0.098 0.000 1.051 59 V CA 0.989 63.346 62.300 0.095 0.000 1.036 59 V CB -0.404 31.457 31.823 0.063 0.000 0.654 59 V HN 0.061 nan 8.190 nan 0.000 0.451 60 V N -0.486 119.523 119.914 0.159 0.000 2.295 60 V HA -0.285 3.835 4.120 0.000 0.000 0.246 60 V C 2.520 178.682 176.094 0.113 0.000 1.049 60 V CA 1.911 64.277 62.300 0.111 0.000 1.024 60 V CB -0.620 31.267 31.823 0.106 0.000 0.648 60 V HN 0.407 nan 8.190 nan 0.000 0.447 61 M N -1.067 118.630 119.600 0.163 0.000 2.117 61 M HA -0.170 4.310 4.480 0.000 0.000 0.262 61 M C 2.171 178.516 176.300 0.076 0.000 1.065 61 M CA 1.827 57.198 55.300 0.119 0.000 1.114 61 M CB -1.192 31.478 32.600 0.117 0.000 1.361 61 M HN 0.381 nan 8.290 nan 0.000 0.408 62 M N -0.194 119.448 119.600 0.070 0.000 2.117 62 M HA -0.181 4.299 4.480 0.000 0.000 0.262 62 M C 1.808 178.132 176.300 0.040 0.000 1.065 62 M CA 1.625 56.955 55.300 0.050 0.000 1.114 62 M CB -0.171 32.457 32.600 0.047 0.000 1.361 62 M HN 0.228 nan 8.290 nan 0.000 0.408 63 T N 1.358 115.935 114.554 0.038 0.000 2.777 63 T HA -0.111 4.239 4.350 0.000 0.000 0.266 63 T C 1.721 176.432 174.700 0.019 0.000 1.040 63 T CA 1.371 63.486 62.100 0.023 0.000 1.141 63 T CB -0.359 68.515 68.868 0.010 0.000 0.868 63 T HN 0.371 nan 8.240 nan 0.000 0.444 64 L N 0.921 122.158 121.223 0.024 0.000 2.012 64 L HA -0.148 4.192 4.340 0.000 0.000 0.210 64 L C 2.625 179.507 176.870 0.021 0.000 1.073 64 L CA 1.500 56.352 54.840 0.020 0.000 0.748 64 L CB -0.511 41.568 42.059 0.033 0.000 0.891 64 L HN 0.225 nan 8.230 nan 0.000 0.431 65 D N 0.233 120.650 120.400 0.028 0.000 2.092 65 D HA -0.199 4.441 4.640 0.000 0.000 0.193 65 D C 2.257 178.569 176.300 0.020 0.000 0.994 65 D CA 1.543 55.558 54.000 0.025 0.000 0.828 65 D CB -0.112 40.705 40.800 0.028 0.000 0.963 65 D HN 0.186 nan 8.370 nan 0.000 0.450 66 L N 0.046 121.282 121.223 0.022 0.000 2.083 66 L HA -0.110 4.230 4.340 0.000 0.000 0.209 66 L C 2.650 179.531 176.870 0.019 0.000 1.083 66 L CA 1.135 55.988 54.840 0.021 0.000 0.752 66 L CB -0.513 41.561 42.059 0.026 0.000 0.899 66 L HN 0.063 nan 8.230 nan 0.000 0.433 67 A N -0.707 122.123 122.820 0.016 0.000 1.933 67 A HA -0.276 4.044 4.320 0.000 0.000 0.218 67 A C 1.237 178.824 177.584 0.006 0.000 1.175 67 A CA 1.471 53.514 52.037 0.011 0.000 0.628 67 A CB -0.449 18.551 19.000 0.001 0.000 0.814 67 A HN 0.553 nan 8.150 nan 0.000 0.444 68 D N -3.164 117.240 120.400 0.007 0.000 2.708 68 D HA -0.124 4.516 4.640 0.000 0.000 0.236 68 D C 0.920 177.219 176.300 -0.001 0.000 1.146 68 D CA 1.936 55.939 54.000 0.005 0.000 0.662 68 D CB -1.570 39.233 40.800 0.006 0.000 1.059 68 D HN 1.499 nan 8.370 nan 0.000 0.428 69 G N -0.542 108.255 108.800 -0.005 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 1.190 176.079 174.900 -0.018 0.000 0.975 69 G CA 0.658 45.750 45.100 -0.012 0.000 0.642 69 G HN 0.569 nan 8.290 nan 0.000 0.536 70 R N -0.571 119.921 120.500 -0.014 0.000 2.240 70 R HA 0.490 4.830 4.340 0.000 0.000 0.203 70 R C 0.983 177.268 176.300 -0.025 0.000 1.011 70 R CA 1.133 57.222 56.100 -0.017 0.000 1.007 70 R CB 0.513 30.808 30.300 -0.008 0.000 0.911 70 R HN 0.568 nan 8.270 nan 0.000 0.468 71 I N 0.773 121.325 120.570 -0.030 0.000 2.710 71 I HA 0.288 4.458 4.170 0.000 0.000 0.290 71 I C -2.807 173.274 176.117 -0.059 0.000 1.318 71 I CA -2.716 58.557 61.300 -0.045 0.000 1.045 71 I CB 2.506 40.489 38.000 -0.028 0.000 1.307 71 I HN -0.181 nan 8.210 nan 0.000 0.424 72 P HA 0.242 nan 4.420 nan 0.000 0.271 72 P C -1.287 175.957 177.300 -0.093 0.000 1.218 72 P CA -0.212 62.824 63.100 -0.107 0.000 0.780 72 P CB 0.875 32.466 31.700 -0.182 0.000 0.901 73 V N 4.062 123.933 119.914 -0.073 0.000 2.487 73 V HA 0.399 4.519 4.120 0.000 0.000 0.298 73 V C 0.184 176.246 176.094 -0.053 0.000 1.028 73 V CA -0.487 61.775 62.300 -0.064 0.000 0.860 73 V CB 1.529 33.321 31.823 -0.052 0.000 0.991 73 V HN 0.378 nan 8.190 nan 0.000 0.427 74 I N 3.763 124.303 120.570 -0.050 0.000 2.354 74 I HA 0.683 4.853 4.170 0.000 0.000 0.292 74 I C 0.482 176.541 176.117 -0.098 0.000 0.989 74 I CA -0.471 60.813 61.300 -0.026 0.000 1.188 74 I CB 1.815 39.836 38.000 0.034 0.000 1.342 74 I HN 0.686 nan 8.210 nan 0.000 0.457 75 A N 4.738 127.455 122.820 -0.171 0.000 2.301 75 A HA 0.656 4.976 4.320 0.000 0.000 0.298 75 A C 0.476 177.983 177.584 -0.130 0.000 1.185 75 A CA -0.457 51.408 52.037 -0.287 0.000 0.830 75 A CB 0.487 19.009 19.000 -0.797 0.000 1.112 75 A HN 0.853 nan 8.150 nan 0.000 0.508 76 G N 1.119 109.905 108.800 -0.023 0.000 2.343 76 G HA2 0.403 4.363 3.960 0.000 0.000 0.254 76 G HA3 0.403 4.363 3.960 0.000 0.000 0.254 76 G C 0.641 175.675 174.900 0.223 0.000 1.277 76 G CA 0.608 45.773 45.100 0.109 0.000 0.909 76 G HN 1.293 nan 8.290 nan 0.000 0.502 77 T N -0.294 114.380 114.554 0.200 0.000 3.275 77 T HA 0.379 4.729 4.350 0.000 0.000 0.298 77 T C 0.921 175.753 174.700 0.220 0.000 0.988 77 T CA 0.194 62.405 62.100 0.184 0.000 0.936 77 T CB 0.395 69.350 68.868 0.144 0.000 1.159 77 T HN 0.738 nan 8.240 nan 0.000 0.519 78 G N 0.803 109.784 108.800 0.302 0.000 2.442 78 G HA2 0.605 4.565 3.960 0.000 0.000 0.249 78 G HA3 0.605 4.565 3.960 0.000 0.000 0.249 78 G C -0.317 174.807 174.900 0.374 0.000 1.263 78 G CA -0.098 45.214 45.100 0.354 0.000 0.846 78 G HN 0.886 nan 8.290 nan 0.000 0.555 79 A N 1.769 124.797 122.820 0.346 0.000 2.594 79 A HA 0.582 4.902 4.320 0.000 0.000 0.295 79 A C 0.550 178.147 177.584 0.022 0.000 1.071 79 A CA -0.580 51.640 52.037 0.306 0.000 0.685 79 A CB 1.333 20.496 19.000 0.272 0.000 1.285 79 A HN 0.735 nan 8.150 nan 0.000 0.405 80 N N 0.542 119.033 118.700 -0.349 0.000 2.398 80 N HA 0.238 4.978 4.740 0.000 0.000 0.188 80 N C 0.237 175.581 175.510 -0.277 0.000 1.122 80 N CA 0.829 53.508 53.050 -0.619 0.000 0.866 80 N CB 0.265 38.051 38.487 -1.167 0.000 0.970 80 N HN 0.900 nan 8.380 nan 0.000 0.462 81 A N -0.248 122.526 122.820 -0.076 0.000 2.303 81 A HA 0.543 4.864 4.320 0.000 0.000 0.320 81 A C 0.903 178.548 177.584 0.102 0.000 1.192 81 A CA -0.605 51.433 52.037 0.001 0.000 0.821 81 A CB 0.833 19.838 19.000 0.008 0.000 1.188 81 A HN 0.135 nan 8.150 nan 0.000 0.492 82 T N 2.081 116.714 114.554 0.130 0.000 2.788 82 T HA -0.138 4.212 4.350 0.000 0.000 0.268 82 T C 2.219 176.927 174.700 0.013 0.000 1.044 82 T CA 2.092 64.258 62.100 0.111 0.000 1.139 82 T CB -0.175 68.756 68.868 0.106 0.000 0.867 82 T HN 0.892 nan 8.240 nan 0.000 0.454 83 A N 1.651 124.483 122.820 0.019 0.000 1.902 83 A HA -0.128 4.192 4.320 0.000 0.000 0.217 83 A C 2.357 179.951 177.584 0.017 0.000 1.181 83 A CA 1.234 53.271 52.037 0.001 0.000 0.623 83 A CB -0.351 18.648 19.000 -0.002 0.000 0.818 83 A HN 0.303 nan 8.150 nan 0.000 0.443 84 E N -0.079 120.153 120.200 0.055 0.000 2.072 84 E HA -0.105 4.245 4.350 0.000 0.000 0.191 84 E C 2.414 179.070 176.600 0.094 0.000 0.985 84 E CA 1.168 57.633 56.400 0.109 0.000 0.801 84 E CB -0.630 29.171 29.700 0.168 0.000 0.750 84 E HN 0.550 nan 8.360 nan 0.000 0.452 85 A N 1.403 124.271 122.820 0.080 0.000 1.892 85 A HA -0.199 4.121 4.320 0.000 0.000 0.218 85 A C 2.359 179.942 177.584 -0.002 0.000 1.188 85 A CA 1.469 53.532 52.037 0.043 0.000 0.631 85 A CB -0.788 18.208 19.000 -0.006 0.000 0.822 85 A HN 0.193 nan 8.150 nan 0.000 0.447 86 I N 0.591 121.148 120.570 -0.020 0.000 2.179 86 I HA -0.285 3.885 4.170 0.000 0.000 0.242 86 I C 2.966 179.065 176.117 -0.029 0.000 1.088 86 I CA 1.734 63.025 61.300 -0.016 0.000 1.357 86 I CB -0.315 37.668 38.000 -0.027 0.000 1.051 86 I HN 0.544 nan 8.210 nan 0.000 0.409 87 S N 1.100 116.779 115.700 -0.034 0.000 2.368 87 S HA -0.194 4.276 4.470 0.000 0.000 0.225 87 S C 2.013 176.548 174.600 -0.108 0.000 1.030 87 S CA 0.933 59.100 58.200 -0.054 0.000 0.999 87 S CB -0.855 62.334 63.200 -0.019 0.000 0.844 87 S HN 0.345 nan 8.310 nan 0.000 0.459 88 L N 2.341 123.482 121.223 -0.136 0.000 2.083 88 L HA -0.012 4.328 4.340 0.000 0.000 0.209 88 L C 2.435 179.205 176.870 -0.167 0.000 1.083 88 L CA 2.150 56.819 54.840 -0.284 0.000 0.752 88 L CB -1.510 40.297 42.059 -0.420 0.000 0.899 88 L HN 0.344 nan 8.230 nan 0.000 0.433 89 T N -0.693 113.850 114.554 -0.017 0.000 2.746 89 T HA -0.161 4.189 4.350 0.000 0.000 0.267 89 T C 1.783 176.505 174.700 0.038 0.000 1.039 89 T CA 1.347 63.508 62.100 0.101 0.000 1.142 89 T CB -0.156 68.760 68.868 0.080 0.000 0.866 89 T HN 0.389 nan 8.240 nan 0.000 0.444 90 Q N 1.064 120.835 119.800 -0.048 0.000 2.170 90 Q HA 0.021 4.361 4.340 0.000 0.000 0.203 90 Q C 2.301 178.211 176.000 -0.150 0.000 0.976 90 Q CA 1.036 56.800 55.803 -0.065 0.000 0.858 90 Q CB -0.406 28.292 28.738 -0.066 0.000 0.907 90 Q HN 0.506 nan 8.270 nan 0.000 0.433 91 R N -0.476 119.826 120.500 -0.330 0.000 2.200 91 R HA -0.089 4.251 4.340 0.000 0.000 0.234 91 R C 1.007 176.958 176.300 -0.582 0.000 1.127 91 R CA 0.905 56.682 56.100 -0.539 0.000 0.989 91 R CB -0.052 29.724 30.300 -0.872 0.000 0.869 91 R HN 0.191 nan 8.270 nan 0.000 0.459 92 F N -0.331 119.599 119.950 -0.033 0.000 2.678 92 F HA 0.203 4.730 4.527 0.000 0.000 0.305 92 F C 0.209 176.008 175.800 -0.001 0.000 1.090 92 F CA -0.889 57.103 58.000 -0.013 0.000 1.272 92 F CB -0.095 38.897 39.000 -0.012 0.000 1.060 92 F HN -0.237 nan 8.300 nan 0.000 0.576 93 N N 1.818 120.585 118.700 0.111 0.000 2.483 93 N HA 0.003 4.743 4.740 0.000 0.000 0.264 93 N C 0.184 175.733 175.510 0.066 0.000 1.197 93 N CA 0.699 53.798 53.050 0.081 0.000 0.927 93 N CB 0.042 38.556 38.487 0.046 0.000 1.065 93 N HN 0.170 nan 8.380 nan 0.000 0.461 94 D N -0.968 119.471 120.400 0.065 0.000 2.945 94 D HA -0.179 4.461 4.640 0.000 0.000 0.225 94 D C 0.552 176.889 176.300 0.061 0.000 1.158 94 D CA 1.142 55.172 54.000 0.052 0.000 0.805 94 D CB -1.616 39.205 40.800 0.034 0.000 1.098 94 D HN 0.589 nan 8.370 nan 0.000 0.426 95 S N -1.449 114.307 115.700 0.092 0.000 2.478 95 S HA 0.343 4.813 4.470 0.000 0.000 0.222 95 S C 1.897 176.543 174.600 0.078 0.000 1.008 95 S CA 1.222 59.486 58.200 0.107 0.000 0.928 95 S CB 1.017 64.337 63.200 0.201 0.000 0.781 95 S HN 1.070 nan 8.310 nan 0.000 0.518 96 G N 1.799 110.637 108.800 0.062 0.000 2.218 96 G HA2 -0.217 3.743 3.960 0.000 0.000 0.216 96 G HA3 -0.217 3.743 3.960 0.000 0.000 0.216 96 G C 0.167 175.084 174.900 0.028 0.000 0.994 96 G CA -0.227 44.896 45.100 0.039 0.000 0.637 96 G HN 1.018 nan 8.290 nan 0.000 0.505 97 I N 0.368 120.960 120.570 0.036 0.000 2.892 97 I HA 0.466 4.636 4.170 0.000 0.000 0.287 97 I C 1.818 177.954 176.117 0.032 0.000 1.205 97 I CA -0.085 61.220 61.300 0.007 0.000 1.409 97 I CB 1.099 39.073 38.000 -0.044 0.000 1.367 97 I HN 0.389 nan 8.210 nan 0.000 0.597 98 V N 1.938 121.874 119.914 0.037 0.000 3.506 98 V HA 0.616 4.736 4.120 0.000 0.000 0.263 98 V C 0.820 177.061 176.094 0.245 0.000 1.203 98 V CA 0.777 63.132 62.300 0.092 0.000 1.133 98 V CB -1.024 30.788 31.823 -0.020 0.000 0.802 98 V HN 1.220 nan 8.190 nan 0.000 0.459 99 G N -1.751 107.159 108.800 0.182 0.000 2.349 99 G HA2 0.458 4.418 3.960 0.000 0.000 0.294 99 G HA3 0.458 4.418 3.960 0.000 0.000 0.294 99 G C -1.664 173.260 174.900 0.039 0.000 1.380 99 G CA 0.045 45.225 45.100 0.133 0.000 0.811 99 G HN 0.279 nan 8.290 nan 0.000 0.519 100 C N -0.537 118.756 119.300 -0.012 0.000 2.507 100 C HA 0.782 5.242 4.460 0.000 0.000 0.319 100 C C -0.394 174.586 174.990 -0.017 0.000 1.208 100 C CA -0.627 58.382 59.018 -0.015 0.000 1.619 100 C CB 0.942 28.694 27.740 0.020 0.000 2.230 100 C HN 0.791 nan 8.230 nan 0.000 0.492 101 L N 2.586 123.816 121.223 0.011 0.000 2.294 101 L HA 0.631 4.971 4.340 0.000 0.000 0.283 101 L C 0.054 177.019 176.870 0.159 0.000 1.015 101 L CA 0.541 55.400 54.840 0.033 0.000 0.831 101 L CB 1.164 43.206 42.059 -0.028 0.000 1.217 101 L HN 0.804 nan 8.230 nan 0.000 0.420 102 T N 4.782 119.468 114.554 0.220 0.000 2.833 102 T HA 0.418 4.768 4.350 0.000 0.000 0.297 102 T C -0.814 174.194 174.700 0.514 0.000 1.015 102 T CA -0.347 61.971 62.100 0.363 0.000 0.963 102 T CB 0.809 69.898 68.868 0.369 0.000 0.955 102 T HN 0.436 nan 8.240 nan 0.000 0.449 103 V N 6.372 126.582 119.914 0.494 0.000 2.775 103 V HA 0.477 4.597 4.120 0.000 0.000 0.299 103 V C 0.993 177.348 176.094 0.434 0.000 1.062 103 V CA -0.117 62.386 62.300 0.339 0.000 1.063 103 V CB 1.229 33.116 31.823 0.107 0.000 0.994 103 V HN 1.118 nan 8.190 nan 0.000 0.483 104 T N 5.681 120.460 114.554 0.374 0.000 2.905 104 T HA 0.142 4.492 4.350 0.000 0.000 0.299 104 T C -2.481 172.210 174.700 -0.015 0.000 1.024 104 T CA -0.859 61.376 62.100 0.225 0.000 1.151 104 T CB 0.349 69.314 68.868 0.162 0.000 0.987 104 T HN 0.617 nan 8.240 nan 0.000 0.535 105 P HA 0.055 nan 4.420 nan 0.000 0.261 105 P C -0.568 176.588 177.300 -0.240 0.000 1.165 105 P CA 0.116 62.951 63.100 -0.442 0.000 0.759 105 P CB -0.148 31.193 31.700 -0.598 0.000 0.772 106 Y N 2.100 122.386 120.300 -0.024 0.000 2.376 106 Y HA 0.394 4.944 4.550 0.000 0.000 0.325 106 Y C 1.442 177.420 175.900 0.130 0.000 1.199 106 Y CA -1.141 56.979 58.100 0.034 0.000 1.206 106 Y CB 0.246 38.734 38.460 0.046 0.000 1.229 106 Y HN 0.549 nan 8.280 nan 0.000 0.480 107 Y N 1.244 121.603 120.300 0.099 0.000 2.865 107 Y HA -0.457 4.093 4.550 0.000 0.000 0.480 107 Y C 1.247 177.137 175.900 -0.018 0.000 1.252 107 Y CA 2.351 60.484 58.100 0.056 0.000 2.596 107 Y CB -1.437 37.091 38.460 0.112 0.000 0.917 107 Y HN 0.817 nan 8.280 nan 0.000 0.522 108 N N 1.513 120.212 118.700 -0.003 0.000 2.398 108 N HA 0.064 4.804 4.740 0.000 0.000 0.188 108 N C -0.056 175.385 175.510 -0.114 0.000 1.122 108 N CA 0.933 53.934 53.050 -0.082 0.000 0.866 108 N CB -0.357 38.108 38.487 -0.036 0.000 0.970 108 N HN 0.576 nan 8.380 nan 0.000 0.462 109 R N 0.060 120.496 120.500 -0.106 0.000 3.188 109 R HA -0.105 4.235 4.340 0.000 0.000 0.247 109 R C -2.025 174.229 176.300 -0.076 0.000 0.918 109 R CA 0.331 56.380 56.100 -0.086 0.000 0.629 109 R CB -2.016 28.229 30.300 -0.091 0.000 1.087 109 R HN 0.463 nan 8.270 nan 0.000 0.462 110 P HA 0.009 nan 4.420 nan 0.000 0.270 110 P C 0.394 177.672 177.300 -0.036 0.000 1.223 110 P CA -0.175 62.881 63.100 -0.073 0.000 0.785 110 P CB 0.669 32.299 31.700 -0.116 0.000 0.923 111 S N 0.878 116.567 115.700 -0.018 0.000 2.617 111 S HA 0.015 4.485 4.470 0.000 0.000 0.259 111 S C 1.391 176.009 174.600 0.029 0.000 1.301 111 S CA -0.451 57.751 58.200 0.003 0.000 0.984 111 S CB 0.234 63.438 63.200 0.007 0.000 0.954 111 S HN 0.400 nan 8.310 nan 0.000 0.572 112 Q N 0.455 120.279 119.800 0.040 0.000 2.096 112 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 112 Q C 2.053 178.117 176.000 0.107 0.000 0.982 112 Q CA 2.057 57.903 55.803 0.071 0.000 0.850 112 Q CB -0.740 28.026 28.738 0.048 0.000 0.901 112 Q HN 0.941 nan 8.270 nan 0.000 0.422 113 E N 0.248 120.494 120.200 0.078 0.000 2.077 113 E HA -0.113 4.237 4.350 0.000 0.000 0.193 113 E C 1.977 178.668 176.600 0.152 0.000 0.989 113 E CA 1.498 57.966 56.400 0.114 0.000 0.800 113 E CB -0.714 29.022 29.700 0.061 0.000 0.746 113 E HN 0.367 nan 8.360 nan 0.000 0.452 114 G N 0.856 109.705 108.800 0.082 0.000 2.446 114 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 114 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 114 G C 1.618 176.546 174.900 0.046 0.000 1.168 114 G CA 1.082 46.209 45.100 0.045 0.000 0.771 114 G HN 0.316 nan 8.290 nan 0.000 0.551 115 L N -1.000 120.262 121.223 0.065 0.000 2.046 115 L HA -0.105 4.236 4.340 0.000 0.000 0.208 115 L C 2.591 179.609 176.870 0.248 0.000 1.077 115 L CA 1.416 56.315 54.840 0.098 0.000 0.747 115 L CB -0.567 41.610 42.059 0.196 0.000 0.896 115 L HN 0.308 nan 8.230 nan 0.000 0.432 116 Y N 0.854 121.247 120.300 0.154 0.000 2.128 116 Y HA -0.306 4.244 4.550 0.000 0.000 0.284 116 Y C 2.800 178.780 175.900 0.132 0.000 1.154 116 Y CA 1.694 59.890 58.100 0.160 0.000 1.149 116 Y CB -0.155 38.362 38.460 0.094 0.000 0.976 116 Y HN 0.159 nan 8.280 nan 0.000 0.505 117 Q N -0.917 118.921 119.800 0.062 0.000 2.119 117 Q HA -0.215 4.125 4.340 0.000 0.000 0.201 117 Q C 2.157 178.116 176.000 -0.068 0.000 0.972 117 Q CA 1.864 57.640 55.803 -0.046 0.000 0.847 117 Q CB -0.787 27.988 28.738 0.063 0.000 0.903 117 Q HN 0.697 nan 8.270 nan 0.000 0.433 118 H N 0.111 119.085 119.070 -0.161 0.000 2.253 118 H HA -0.149 4.407 4.556 0.000 0.000 0.296 118 H C 1.573 176.754 175.328 -0.245 0.000 1.074 118 H CA 2.047 57.936 56.048 -0.266 0.000 1.263 118 H CB -0.273 29.209 29.762 -0.467 0.000 1.363 118 H HN 0.118 nan 8.280 nan 0.000 0.489 119 F N 0.755 120.671 119.950 -0.057 0.000 2.234 119 F HA -0.003 4.524 4.527 0.000 0.000 0.299 119 F C 2.650 178.337 175.800 -0.187 0.000 1.087 119 F CA 1.294 59.221 58.000 -0.122 0.000 1.340 119 F CB -0.442 38.558 39.000 0.001 0.000 1.031 119 F HN 0.182 nan 8.300 nan 0.000 0.500 120 K N 0.537 120.863 120.400 -0.124 0.000 2.026 120 K HA -0.160 4.160 4.320 0.000 0.000 0.208 120 K C 2.285 178.788 176.600 -0.161 0.000 1.048 120 K CA 1.304 57.451 56.287 -0.234 0.000 0.929 120 K CB -0.297 31.900 32.500 -0.505 0.000 0.713 120 K HN 0.186 nan 8.250 nan 0.000 0.439 121 A N 1.177 123.913 122.820 -0.140 0.000 1.898 121 A HA -0.119 4.201 4.320 0.000 0.000 0.216 121 A C 2.080 179.645 177.584 -0.032 0.000 1.181 121 A CA 1.391 53.385 52.037 -0.072 0.000 0.620 121 A CB -0.536 18.449 19.000 -0.025 0.000 0.819 121 A HN 0.341 nan 8.150 nan 0.000 0.442 122 I N -0.165 120.356 120.570 -0.082 0.000 2.163 122 I HA -0.306 3.864 4.170 0.000 0.000 0.243 122 I C 2.954 179.065 176.117 -0.011 0.000 1.085 122 I CA 1.234 62.510 61.300 -0.040 0.000 1.347 122 I CB -0.276 37.676 38.000 -0.080 0.000 1.044 122 I HN 0.351 nan 8.210 nan 0.000 0.408 123 A N 0.104 122.905 122.820 -0.031 0.000 1.930 123 A HA -0.246 4.074 4.320 0.000 0.000 0.217 123 A C 2.193 179.720 177.584 -0.095 0.000 1.175 123 A CA 1.873 53.886 52.037 -0.039 0.000 0.627 123 A CB -0.524 18.456 19.000 -0.033 0.000 0.815 123 A HN 0.421 nan 8.150 nan 0.000 0.443 124 E N 0.231 120.314 120.200 -0.194 0.000 2.118 124 E HA -0.199 4.151 4.350 0.000 0.000 0.195 124 E C 0.972 177.328 176.600 -0.406 0.000 0.992 124 E CA 1.615 57.803 56.400 -0.353 0.000 0.804 124 E CB -0.445 28.921 29.700 -0.556 0.000 0.741 124 E HN 0.804 nan 8.360 nan 0.000 0.458 125 H N -1.241 117.817 119.070 -0.020 0.000 2.537 125 H HA 0.325 4.881 4.556 0.000 0.000 0.295 125 H C -0.550 174.774 175.328 -0.007 0.000 1.054 125 H CA 0.402 56.441 56.048 -0.016 0.000 1.156 125 H CB 0.597 30.345 29.762 -0.024 0.000 1.468 125 H HN -0.068 nan 8.280 nan 0.000 0.551 126 T N -1.178 113.406 114.554 0.050 0.000 2.853 126 T HA 0.077 4.427 4.350 0.000 0.000 0.311 126 T C -0.209 174.503 174.700 0.020 0.000 1.307 126 T CA -0.731 61.396 62.100 0.045 0.000 1.019 126 T CB 1.484 70.384 68.868 0.052 0.000 1.264 126 T HN 0.057 nan 8.240 nan 0.000 0.497 127 D N 1.581 121.997 120.400 0.027 0.000 2.350 127 D HA 0.216 4.856 4.640 0.000 0.000 0.213 127 D C 0.648 176.961 176.300 0.022 0.000 1.031 127 D CA 0.271 54.283 54.000 0.020 0.000 0.861 127 D CB 0.216 41.030 40.800 0.024 0.000 0.926 127 D HN 0.420 nan 8.370 nan 0.000 0.520 128 L N 2.051 123.292 121.223 0.030 0.000 2.416 128 L HA 0.176 4.516 4.340 0.000 0.000 0.272 128 L C -2.066 174.803 176.870 -0.003 0.000 1.161 128 L CA -1.607 53.252 54.840 0.032 0.000 0.845 128 L CB 0.299 42.388 42.059 0.051 0.000 1.119 128 L HN -0.302 nan 8.230 nan 0.000 0.464 129 P HA -0.033 nan 4.420 nan 0.000 0.264 129 P C -1.145 176.059 177.300 -0.160 0.000 1.183 129 P CA 0.087 63.108 63.100 -0.132 0.000 0.763 129 P CB 0.407 31.970 31.700 -0.229 0.000 0.807 130 Q N 2.732 122.429 119.800 -0.172 0.000 2.322 130 Q HA 0.469 4.809 4.340 0.000 0.000 0.265 130 Q C -0.302 175.561 176.000 -0.228 0.000 0.985 130 Q CA -0.444 55.276 55.803 -0.139 0.000 0.849 130 Q CB 1.827 30.529 28.738 -0.061 0.000 1.274 130 Q HN 0.447 nan 8.270 nan 0.000 0.449 131 I N 3.429 123.872 120.570 -0.212 0.000 2.330 131 I HA 0.252 4.422 4.170 0.000 0.000 0.289 131 I C 0.127 176.164 176.117 -0.134 0.000 1.001 131 I CA -0.478 60.685 61.300 -0.228 0.000 1.193 131 I CB 0.936 38.800 38.000 -0.226 0.000 1.345 131 I HN 0.314 nan 8.210 nan 0.000 0.461 132 L N 5.942 127.057 121.223 -0.180 0.000 2.473 132 L HA 0.179 4.519 4.340 0.000 0.000 0.268 132 L C -0.738 176.152 176.870 0.033 0.000 1.215 132 L CA -0.088 54.610 54.840 -0.238 0.000 0.823 132 L CB 0.204 42.051 42.059 -0.354 0.000 1.099 132 L HN 0.476 nan 8.230 nan 0.000 0.483 133 Y N 2.321 122.595 120.300 -0.044 0.000 2.332 133 Y HA 0.387 4.937 4.550 0.000 0.000 0.325 133 Y C -1.144 174.818 175.900 0.103 0.000 1.054 133 Y CA -1.807 56.319 58.100 0.044 0.000 1.119 133 Y CB 1.325 39.829 38.460 0.073 0.000 1.168 133 Y HN 0.565 nan 8.280 nan 0.000 0.439 134 N N 4.214 123.048 118.700 0.222 0.000 2.407 134 N HA 0.574 5.314 4.740 0.000 0.000 0.277 134 N C -1.950 173.584 175.510 0.040 0.000 0.995 134 N CA -0.310 52.786 53.050 0.078 0.000 0.903 134 N CB 1.783 40.338 38.487 0.113 0.000 1.218 134 N HN 0.452 nan 8.380 nan 0.000 0.487 135 V N 6.802 126.672 119.914 -0.074 0.000 2.811 135 V HA 0.374 4.494 4.120 0.000 0.000 0.266 135 V C -2.105 173.967 176.094 -0.037 0.000 0.872 135 V CA -1.324 60.945 62.300 -0.051 0.000 0.992 135 V CB 1.425 33.188 31.823 -0.101 0.000 1.016 135 V HN 0.611 nan 8.190 nan 0.000 0.496 136 P HA -0.110 nan 4.420 nan 0.000 0.217 136 P C 1.760 179.063 177.300 0.004 0.000 1.148 136 P CA 1.603 64.706 63.100 0.004 0.000 0.828 136 P CB 0.308 32.016 31.700 0.012 0.000 0.783 137 S N -1.047 114.654 115.700 0.001 0.000 2.419 137 S HA -0.092 4.378 4.470 0.000 0.000 0.233 137 S C 1.782 176.389 174.600 0.012 0.000 1.016 137 S CA 1.096 59.297 58.200 0.003 0.000 0.974 137 S CB -0.434 62.762 63.200 -0.007 0.000 0.786 137 S HN 0.238 nan 8.310 nan 0.000 0.492 138 R N 0.201 120.707 120.500 0.009 0.000 2.156 138 R HA 0.056 4.396 4.340 0.000 0.000 0.207 138 R C 2.377 178.702 176.300 0.042 0.000 1.040 138 R CA 1.460 57.571 56.100 0.017 0.000 1.013 138 R CB -0.172 30.127 30.300 -0.002 0.000 0.931 138 R HN 0.503 nan 8.270 nan 0.000 0.465 139 T N -4.072 110.508 114.554 0.043 0.000 3.015 139 T HA 0.203 4.553 4.350 0.000 0.000 0.250 139 T C 1.487 176.234 174.700 0.077 0.000 1.057 139 T CA 0.544 62.703 62.100 0.099 0.000 1.066 139 T CB 0.886 69.793 68.868 0.064 0.000 0.959 139 T HN 0.300 nan 8.240 nan 0.000 0.488 140 G N 1.159 109.981 108.800 0.036 0.000 2.162 140 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 140 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 140 G C 0.344 175.241 174.900 -0.004 0.000 0.976 140 G CA 0.370 45.475 45.100 0.008 0.000 0.655 140 G HN 1.516 nan 8.290 nan 0.000 0.533 141 C N -1.405 117.899 119.300 0.005 0.000 3.171 141 C HA 0.868 5.328 4.460 0.000 0.000 0.308 141 C C -1.022 173.980 174.990 0.020 0.000 1.334 141 C CA -0.725 58.295 59.018 0.004 0.000 1.473 141 C CB 2.385 30.120 27.740 -0.007 0.000 1.866 141 C HN 0.432 nan 8.230 nan 0.000 0.465 142 D N 1.705 122.122 120.400 0.028 0.000 2.575 142 D HA 0.392 5.032 4.640 0.000 0.000 0.250 142 D C -1.098 175.238 176.300 0.059 0.000 1.279 142 D CA -0.145 53.879 54.000 0.041 0.000 0.925 142 D CB 1.542 42.360 40.800 0.029 0.000 1.261 142 D HN 0.769 nan 8.370 nan 0.000 0.567 143 L N 5.209 126.483 121.223 0.086 0.000 2.407 143 L HA 0.338 4.678 4.340 0.000 0.000 0.282 143 L C -0.839 176.082 176.870 0.085 0.000 1.110 143 L CA 0.026 54.933 54.840 0.111 0.000 0.863 143 L CB -0.059 42.095 42.059 0.158 0.000 1.207 143 L HN 0.373 nan 8.230 nan 0.000 0.454 144 L N 7.328 128.592 121.223 0.068 0.000 2.418 144 L HA 0.312 4.652 4.340 0.000 0.000 0.265 144 L C -1.154 175.740 176.870 0.040 0.000 1.143 144 L CA -1.674 53.194 54.840 0.046 0.000 0.809 144 L CB 0.245 42.322 42.059 0.030 0.000 1.124 144 L HN 0.437 nan 8.230 nan 0.000 0.456 145 P HA -0.234 nan 4.420 nan 0.000 0.216 145 P C 1.321 178.614 177.300 -0.011 0.000 1.154 145 P CA 1.203 64.308 63.100 0.009 0.000 0.865 145 P CB 0.205 31.904 31.700 -0.001 0.000 0.789 146 E N -0.960 119.234 120.200 -0.010 0.000 2.085 146 E HA -0.179 4.171 4.350 0.000 0.000 0.194 146 E C 1.349 177.938 176.600 -0.019 0.000 0.994 146 E CA 1.861 58.247 56.400 -0.024 0.000 0.801 146 E CB -0.379 29.307 29.700 -0.023 0.000 0.743 146 E HN 0.175 nan 8.360 nan 0.000 0.453 147 T N 0.171 114.734 114.554 0.015 0.000 2.942 147 T HA -0.048 4.302 4.350 0.000 0.000 0.265 147 T C 1.918 176.663 174.700 0.075 0.000 1.062 147 T CA 0.883 63.018 62.100 0.059 0.000 1.139 147 T CB 0.013 68.947 68.868 0.110 0.000 0.883 147 T HN 0.026 nan 8.240 nan 0.000 0.468 148 V N 1.790 121.725 119.914 0.036 0.000 2.332 148 V HA -0.125 3.995 4.120 0.000 0.000 0.248 148 V C 2.885 178.910 176.094 -0.115 0.000 1.055 148 V CA 2.018 64.314 62.300 -0.007 0.000 1.038 148 V CB -1.401 30.424 31.823 0.005 0.000 0.651 148 V HN 0.581 nan 8.190 nan 0.000 0.450 149 G N -0.452 108.278 108.800 -0.116 0.000 2.418 149 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 149 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 149 G C 1.767 176.608 174.900 -0.098 0.000 1.158 149 G CA 0.715 45.722 45.100 -0.156 0.000 0.771 149 G HN 0.415 nan 8.290 nan 0.000 0.545 150 R N -0.358 120.123 120.500 -0.032 0.000 2.073 150 R HA 0.063 4.403 4.340 0.000 0.000 0.234 150 R C 2.649 179.044 176.300 0.158 0.000 1.134 150 R CA 1.054 57.169 56.100 0.025 0.000 0.952 150 R CB -0.468 29.805 30.300 -0.045 0.000 0.850 150 R HN 0.330 nan 8.270 nan 0.000 0.433 151 L N -0.007 121.325 121.223 0.181 0.000 2.141 151 L HA -0.098 4.242 4.340 0.000 0.000 0.209 151 L C 2.519 179.426 176.870 0.061 0.000 1.094 151 L CA 0.890 55.827 54.840 0.162 0.000 0.763 151 L CB -0.446 41.693 42.059 0.134 0.000 0.908 151 L HN 0.248 nan 8.230 nan 0.000 0.437 152 A N -0.056 122.723 122.820 -0.068 0.000 2.125 152 A HA -0.179 4.141 4.320 0.000 0.000 0.219 152 A C 2.190 179.757 177.584 -0.028 0.000 1.156 152 A CA 1.253 53.202 52.037 -0.146 0.000 0.671 152 A CB -0.312 18.260 19.000 -0.712 0.000 0.794 152 A HN 0.347 nan 8.150 nan 0.000 0.459 153 K N -0.292 120.103 120.400 -0.007 0.000 2.365 153 K HA 0.071 4.391 4.320 0.000 0.000 0.199 153 K C -0.089 176.534 176.600 0.039 0.000 1.045 153 K CA 0.176 56.474 56.287 0.017 0.000 0.962 153 K CB -0.058 32.457 32.500 0.025 0.000 0.759 153 K HN 0.309 nan 8.250 nan 0.000 0.469 154 V N 2.100 122.044 119.914 0.050 0.000 2.508 154 V HA -0.085 4.035 4.120 0.000 0.000 0.281 154 V C 1.487 177.600 176.094 0.030 0.000 1.041 154 V CA 0.080 62.400 62.300 0.032 0.000 1.016 154 V CB 1.245 33.077 31.823 0.016 0.000 0.984 154 V HN 0.123 nan 8.190 nan 0.000 0.478 155 K N 4.793 125.202 120.400 0.016 0.000 2.034 155 K HA -0.191 4.129 4.320 0.000 0.000 0.214 155 K C 1.442 178.049 176.600 0.010 0.000 1.051 155 K CA 2.315 58.611 56.287 0.015 0.000 0.931 155 K CB -0.529 31.974 32.500 0.005 0.000 0.715 155 K HN 1.018 nan 8.250 nan 0.000 0.446 156 N N 0.097 118.794 118.700 -0.005 0.000 2.268 156 N HA 0.073 4.813 4.740 0.000 0.000 0.204 156 N C 0.071 175.556 175.510 -0.042 0.000 1.124 156 N CA 0.024 53.059 53.050 -0.026 0.000 0.838 156 N CB -0.273 38.199 38.487 -0.025 0.000 0.994 156 N HN 0.445 nan 8.380 nan 0.000 0.489 157 I N 2.098 122.666 120.570 -0.002 0.000 2.291 157 I HA 0.183 4.353 4.170 0.000 0.000 0.290 157 I C 1.243 177.398 176.117 0.063 0.000 1.050 157 I CA -0.494 60.813 61.300 0.012 0.000 1.245 157 I CB 0.784 38.819 38.000 0.059 0.000 1.405 157 I HN 0.072 nan 8.210 nan 0.000 0.478 158 I N 2.209 122.683 120.570 -0.161 0.000 4.181 158 I HA 0.609 4.779 4.170 0.000 0.000 0.331 158 I C 0.698 176.304 176.117 -0.852 0.000 1.312 158 I CA -0.133 60.977 61.300 -0.316 0.000 1.146 158 I CB 0.640 38.408 38.000 -0.387 0.000 1.074 158 I HN 0.524 nan 8.210 nan 0.000 0.402 159 G N 1.090 109.261 108.800 -1.049 0.000 2.430 159 G HA2 0.552 4.512 3.960 0.000 0.000 0.300 159 G HA3 0.552 4.512 3.960 0.000 0.000 0.300 159 G C -1.966 172.559 174.900 -0.625 0.000 1.330 159 G CA -0.341 43.948 45.100 -1.353 0.000 0.813 159 G HN 0.164 nan 8.290 nan 0.000 0.487 163 A N 2.289 125.165 122.820 0.095 0.000 2.500 163 A HA 0.113 4.434 4.320 0.000 0.000 0.267 163 A C 1.527 179.129 177.584 0.031 0.000 1.290 163 A CA 0.780 52.850 52.037 0.056 0.000 0.928 163 A CB -0.226 18.881 19.000 0.179 0.000 1.066 163 A HN 0.494 nan 8.150 nan 0.000 0.516 164 T N -3.691 110.893 114.554 0.050 0.000 2.867 164 T HA 0.196 4.546 4.350 0.000 0.000 0.268 164 T C 1.734 176.442 174.700 0.014 0.000 1.057 164 T CA 1.393 63.514 62.100 0.035 0.000 1.136 164 T CB -0.470 68.430 68.868 0.054 0.000 0.874 164 T HN 1.615 nan 8.240 nan 0.000 0.466 165 G N 1.649 110.461 108.800 0.021 0.000 2.168 165 G HA2 -0.288 3.672 3.960 0.000 0.000 0.263 165 G HA3 -0.288 3.672 3.960 0.000 0.000 0.263 165 G C 0.047 174.972 174.900 0.042 0.000 0.977 165 G CA 0.168 45.278 45.100 0.015 0.000 0.659 165 G HN 0.823 nan 8.290 nan 0.000 0.533 166 N N 0.600 119.336 118.700 0.060 0.000 2.469 166 N HA 0.436 5.176 4.740 0.000 0.000 0.239 166 N C 1.565 177.114 175.510 0.065 0.000 1.053 166 N CA -0.478 52.601 53.050 0.048 0.000 0.937 166 N CB 0.460 38.969 38.487 0.037 0.000 1.163 166 N HN 0.208 nan 8.380 nan 0.000 0.509 167 L N 1.892 123.143 121.223 0.046 0.000 2.362 167 L HA -0.100 4.240 4.340 0.000 0.000 0.219 167 L C 2.136 178.982 176.870 -0.041 0.000 1.134 167 L CA 1.093 55.947 54.840 0.023 0.000 0.807 167 L CB -0.493 41.569 42.059 0.005 0.000 0.927 167 L HN 0.591 nan 8.230 nan 0.000 0.447 168 T N -3.445 111.094 114.554 -0.024 0.000 2.929 168 T HA -0.141 4.209 4.350 0.000 0.000 0.271 168 T C 1.996 176.670 174.700 -0.043 0.000 1.085 168 T CA 0.436 62.513 62.100 -0.038 0.000 1.125 168 T CB -0.212 68.643 68.868 -0.022 0.000 0.874 168 T HN 0.191 nan 8.240 nan 0.000 0.494 169 R N 0.959 121.448 120.500 -0.017 0.000 2.152 169 R HA 0.041 4.381 4.340 0.000 0.000 0.232 169 R C 2.472 178.735 176.300 -0.060 0.000 1.117 169 R CA 0.750 56.848 56.100 -0.003 0.000 0.981 169 R CB -1.349 28.990 30.300 0.066 0.000 0.870 169 R HN 0.426 nan 8.270 nan 0.000 0.451 170 V N 2.124 121.928 119.914 -0.183 0.000 2.233 170 V HA -0.259 3.861 4.120 0.000 0.000 0.247 170 V C 1.961 177.944 176.094 -0.185 0.000 1.050 170 V CA 1.942 64.040 62.300 -0.336 0.000 1.010 170 V CB -0.441 31.018 31.823 -0.607 0.000 0.637 170 V HN 0.351 nan 8.190 nan 0.000 0.444 171 N N -0.675 117.936 118.700 -0.148 0.000 2.416 171 N HA -0.078 4.662 4.740 0.000 0.000 0.177 171 N C 1.919 177.391 175.510 -0.062 0.000 1.036 171 N CA 0.648 53.639 53.050 -0.098 0.000 0.901 171 N CB -0.012 38.419 38.487 -0.093 0.000 0.976 171 N HN 0.607 nan 8.380 nan 0.000 0.444 172 Q N 0.682 120.449 119.800 -0.054 0.000 2.084 172 Q HA -0.032 4.308 4.340 0.000 0.000 0.202 172 Q C 2.005 177.985 176.000 -0.032 0.000 0.978 172 Q CA 1.077 56.859 55.803 -0.036 0.000 0.844 172 Q CB 0.038 28.761 28.738 -0.024 0.000 0.898 172 Q HN 0.380 nan 8.270 nan 0.000 0.426 173 I N 0.480 121.036 120.570 -0.024 0.000 2.233 173 I HA -0.238 3.932 4.170 0.000 0.000 0.243 173 I C 2.489 178.591 176.117 -0.026 0.000 1.093 173 I CA 0.912 62.202 61.300 -0.016 0.000 1.380 173 I CB -0.247 37.782 38.000 0.048 0.000 1.067 173 I HN 0.133 nan 8.210 nan 0.000 0.413 174 K N 1.638 122.032 120.400 -0.009 0.000 2.063 174 K HA -0.252 4.068 4.320 0.000 0.000 0.208 174 K C 1.965 178.558 176.600 -0.011 0.000 1.048 174 K CA 2.083 58.377 56.287 0.011 0.000 0.928 174 K CB -0.118 32.377 32.500 -0.007 0.000 0.713 174 K HN 0.505 nan 8.250 nan 0.000 0.442 175 E N 0.299 120.481 120.200 -0.028 0.000 2.409 175 E HA -0.163 4.187 4.350 0.000 0.000 0.198 175 E C 1.528 178.103 176.600 -0.042 0.000 1.024 175 E CA 0.757 57.139 56.400 -0.030 0.000 0.861 175 E CB -0.069 29.612 29.700 -0.031 0.000 0.788 175 E HN 0.381 nan 8.360 nan 0.000 0.521 176 L N 1.193 122.378 121.223 -0.063 0.000 2.616 176 L HA 0.212 4.552 4.340 0.000 0.000 0.229 176 L C 0.566 177.358 176.870 -0.130 0.000 1.110 176 L CA -0.394 54.394 54.840 -0.087 0.000 0.884 176 L CB 0.994 42.998 42.059 -0.092 0.000 1.115 176 L HN 0.103 nan 8.230 nan 0.000 0.481 177 V N -4.523 115.308 119.914 -0.139 0.000 3.074 177 V HA 0.664 4.784 4.120 0.000 0.000 0.314 177 V C 0.250 176.303 176.094 -0.068 0.000 1.117 177 V CA -0.878 61.300 62.300 -0.204 0.000 1.014 177 V CB 1.601 33.136 31.823 -0.480 0.000 1.057 177 V HN 0.125 nan 8.190 nan 0.000 0.438 178 S N 0.110 115.791 115.700 -0.032 0.000 2.600 178 S HA 0.127 4.597 4.470 0.000 0.000 0.265 178 S C 0.623 175.275 174.600 0.087 0.000 1.325 178 S CA 0.419 58.638 58.200 0.032 0.000 1.002 178 S CB 0.849 64.074 63.200 0.041 0.000 0.921 178 S HN 0.832 nan 8.310 nan 0.000 0.554 179 D N 0.365 120.808 120.400 0.071 0.000 2.310 179 D HA -0.049 4.591 4.640 0.000 0.000 0.212 179 D C 1.020 177.364 176.300 0.074 0.000 0.965 179 D CA 1.157 55.208 54.000 0.086 0.000 0.879 179 D CB -0.565 40.273 40.800 0.064 0.000 0.921 179 D HN 0.879 nan 8.370 nan 0.000 0.510 180 D N -0.893 119.545 120.400 0.064 0.000 2.340 180 D HA -0.003 4.637 4.640 0.000 0.000 0.220 180 D C 0.328 176.638 176.300 0.017 0.000 1.039 180 D CA -0.431 53.579 54.000 0.018 0.000 0.866 180 D CB -0.797 40.014 40.800 0.019 0.000 0.913 180 D HN 0.328 nan 8.370 nan 0.000 0.523 181 F N 1.632 121.545 119.950 -0.061 0.000 2.495 181 F HA 0.248 4.775 4.527 0.000 0.000 0.365 181 F C 0.004 175.759 175.800 -0.075 0.000 1.090 181 F CA -0.662 57.306 58.000 -0.054 0.000 1.235 181 F CB 0.857 39.851 39.000 -0.010 0.000 1.119 181 F HN -0.301 nan 8.300 nan 0.000 0.562 182 V N 7.673 127.291 119.914 -0.492 0.000 2.465 182 V HA 0.255 4.375 4.120 0.000 0.000 0.279 182 V C -0.060 176.008 176.094 -0.044 0.000 1.045 182 V CA -0.722 61.404 62.300 -0.289 0.000 0.938 182 V CB 1.246 32.907 31.823 -0.270 0.000 0.986 182 V HN 0.525 nan 8.190 nan 0.000 0.467 183 L N 6.690 128.181 121.223 0.447 0.000 2.298 183 L HA 0.602 4.943 4.340 0.000 0.000 0.284 183 L C -0.702 176.455 176.870 0.478 0.000 1.013 183 L CA -0.215 54.881 54.840 0.426 0.000 0.824 183 L CB 1.145 43.421 42.059 0.363 0.000 1.221 183 L HN 0.407 nan 8.230 nan 0.000 0.418 184 L N 2.301 123.685 121.223 0.269 0.000 2.362 184 L HA 0.449 4.789 4.340 0.000 0.000 0.275 184 L C 0.305 176.902 176.870 -0.455 0.000 0.998 184 L CA -0.403 54.437 54.840 0.001 0.000 0.820 184 L CB 2.161 44.196 42.059 -0.039 0.000 1.270 184 L HN 0.562 nan 8.230 nan 0.000 0.415 185 S N 1.288 116.419 115.700 -0.948 0.000 2.564 185 S HA 0.350 4.820 4.470 0.000 0.000 0.278 185 S C 0.865 175.164 174.600 -0.502 0.000 1.333 185 S CA 0.039 57.505 58.200 -1.222 0.000 1.048 185 S CB 1.105 63.669 63.200 -1.061 0.000 0.900 185 S HN 0.806 nan 8.310 nan 0.000 0.505 186 G N 2.337 110.925 108.800 -0.355 0.000 3.575 186 G HA2 0.242 4.202 3.960 0.000 0.000 0.273 186 G HA3 0.242 4.202 3.960 0.000 0.000 0.273 186 G C -0.502 174.315 174.900 -0.139 0.000 1.053 186 G CA -0.334 44.657 45.100 -0.182 0.000 0.803 186 G HN 0.715 nan 8.290 nan 0.000 0.528 187 D N -0.373 119.908 120.400 -0.198 0.000 2.389 187 D HA 0.232 4.872 4.640 0.000 0.000 0.256 187 D C 0.697 176.880 176.300 -0.195 0.000 1.239 187 D CA -0.529 53.362 54.000 -0.182 0.000 0.925 187 D CB 1.037 41.746 40.800 -0.152 0.000 1.145 187 D HN -0.158 nan 8.370 nan 0.000 0.542 188 D N 2.515 122.817 120.400 -0.163 0.000 2.116 188 D HA -0.213 4.427 4.640 0.000 0.000 0.193 188 D C 1.822 177.820 176.300 -0.504 0.000 0.998 188 D CA 1.347 55.171 54.000 -0.294 0.000 0.836 188 D CB 0.134 40.880 40.800 -0.089 0.000 0.951 188 D HN 0.560 nan 8.370 nan 0.000 0.449 189 A N 0.665 123.345 122.820 -0.234 0.000 2.019 189 A HA -0.132 4.188 4.320 0.000 0.000 0.219 189 A C 2.136 179.670 177.584 -0.083 0.000 1.164 189 A CA 1.978 53.951 52.037 -0.107 0.000 0.644 189 A CB -0.195 18.817 19.000 0.021 0.000 0.805 189 A HN 0.312 nan 8.150 nan 0.000 0.449 190 S N -1.641 114.004 115.700 -0.093 0.000 2.554 190 S HA 0.539 5.009 4.470 0.000 0.000 0.226 190 S C 1.560 176.158 174.600 -0.004 0.000 0.980 190 S CA 0.577 58.762 58.200 -0.025 0.000 0.939 190 S CB 0.185 63.388 63.200 0.006 0.000 0.832 190 S HN 0.683 nan 8.310 nan 0.000 0.486 191 A N 2.013 124.779 122.820 -0.090 0.000 1.933 191 A HA 0.084 4.404 4.320 0.000 0.000 0.218 191 A C 2.060 179.677 177.584 0.055 0.000 1.175 191 A CA 1.436 53.428 52.037 -0.074 0.000 0.628 191 A CB -0.699 18.202 19.000 -0.165 0.000 0.814 191 A HN 0.536 nan 8.150 nan 0.000 0.444 192 L N 0.041 121.293 121.223 0.047 0.000 2.056 192 L HA -0.109 4.231 4.340 0.000 0.000 0.207 192 L C 1.575 178.487 176.870 0.070 0.000 1.078 192 L CA 2.385 57.283 54.840 0.096 0.000 0.749 192 L CB -0.725 41.404 42.059 0.115 0.000 0.901 192 L HN 0.303 nan 8.230 nan 0.000 0.433 193 D N -0.751 119.676 120.400 0.045 0.000 2.123 193 D HA -0.267 4.373 4.640 0.000 0.000 0.196 193 D C 2.024 178.334 176.300 0.017 0.000 0.992 193 D CA 1.650 55.647 54.000 -0.004 0.000 0.833 193 D CB -0.386 40.420 40.800 0.009 0.000 0.954 193 D HN 0.406 nan 8.370 nan 0.000 0.455 194 F N 0.824 120.731 119.950 -0.071 0.000 2.102 194 F HA -0.147 4.380 4.527 0.000 0.000 0.298 194 F C 2.387 178.141 175.800 -0.076 0.000 1.105 194 F CA 1.301 59.262 58.000 -0.065 0.000 1.239 194 F CB -0.206 38.767 39.000 -0.045 0.000 0.991 194 F HN -0.138 nan 8.300 nan 0.000 0.474 195 M N -0.343 119.411 119.600 0.257 0.000 2.117 195 M HA -0.257 4.224 4.480 0.000 0.000 0.262 195 M C 2.336 178.638 176.300 0.003 0.000 1.065 195 M CA 1.908 57.298 55.300 0.151 0.000 1.114 195 M CB -0.651 32.071 32.600 0.203 0.000 1.361 195 M HN 0.277 nan 8.290 nan 0.000 0.408 196 Q N 0.830 120.530 119.800 -0.167 0.000 2.170 196 Q HA -0.130 4.210 4.340 0.000 0.000 0.203 196 Q C 1.744 177.487 176.000 -0.427 0.000 0.976 196 Q CA 1.158 56.564 55.803 -0.661 0.000 0.858 196 Q CB -0.025 28.195 28.738 -0.862 0.000 0.907 196 Q HN 0.526 nan 8.270 nan 0.000 0.433 197 L N -1.611 119.442 121.223 -0.284 0.000 2.478 197 L HA 0.110 4.450 4.340 0.000 0.000 0.223 197 L C 1.265 177.991 176.870 -0.240 0.000 1.140 197 L CA 0.745 55.433 54.840 -0.254 0.000 0.842 197 L CB 0.318 42.218 42.059 -0.265 0.000 0.953 197 L HN 0.539 nan 8.230 nan 0.000 0.452 198 G N -1.385 107.271 108.800 -0.240 0.000 2.613 198 G HA2 -0.139 3.821 3.960 0.000 0.000 0.199 198 G HA3 -0.139 3.821 3.960 0.000 0.000 0.199 198 G C 0.556 175.214 174.900 -0.403 0.000 0.991 198 G CA -0.408 44.545 45.100 -0.245 0.000 0.756 198 G HN 0.383 nan 8.290 nan 0.000 0.515 199 G N -0.620 107.969 108.800 -0.351 0.000 2.554 199 G HA2 0.438 4.398 3.960 0.000 0.000 0.238 199 G HA3 0.438 4.398 3.960 0.000 0.000 0.238 199 G C 0.301 175.101 174.900 -0.167 0.000 1.259 199 G CA 0.176 45.175 45.100 -0.168 0.000 0.843 199 G HN 0.430 nan 8.290 nan 0.000 0.582 200 H N -0.325 118.870 119.070 0.208 0.000 2.652 200 H HA 0.415 4.971 4.556 0.000 0.000 0.274 200 H C 1.243 176.637 175.328 0.109 0.000 1.021 200 H CA 0.624 56.750 56.048 0.130 0.000 1.187 200 H CB 0.976 30.796 29.762 0.096 0.000 1.505 200 H HN 0.874 nan 8.280 nan 0.000 0.530 201 G N -0.496 108.425 108.800 0.201 0.000 2.323 201 G HA2 0.310 4.270 3.960 0.000 0.000 0.291 201 G HA3 0.310 4.270 3.960 0.000 0.000 0.291 201 G C -1.990 172.925 174.900 0.025 0.000 1.278 201 G CA -0.131 45.034 45.100 0.108 0.000 0.860 201 G HN 0.119 nan 8.290 nan 0.000 0.504 202 V N 0.038 119.938 119.914 -0.024 0.000 2.851 202 V HA 0.674 4.794 4.120 0.000 0.000 0.307 202 V C -0.987 175.055 176.094 -0.085 0.000 1.129 202 V CA -0.876 61.363 62.300 -0.102 0.000 0.932 202 V CB 1.630 33.396 31.823 -0.095 0.000 1.024 202 V HN 0.753 nan 8.190 nan 0.000 0.426 203 I N 5.781 126.275 120.570 -0.126 0.000 2.291 203 I HA 0.425 4.595 4.170 0.000 0.000 0.290 203 I C 0.275 176.337 176.117 -0.091 0.000 1.050 203 I CA 0.256 61.487 61.300 -0.115 0.000 1.245 203 I CB 1.419 39.320 38.000 -0.165 0.000 1.405 203 I HN 0.631 nan 8.210 nan 0.000 0.478 204 S N 4.630 120.303 115.700 -0.045 0.000 2.503 204 S HA 0.451 4.921 4.470 0.000 0.000 0.301 204 S C 0.709 175.338 174.600 0.048 0.000 1.087 204 S CA -0.706 57.501 58.200 0.011 0.000 1.042 204 S CB 1.895 65.115 63.200 0.033 0.000 1.043 204 S HN 0.348 nan 8.310 nan 0.000 0.489 205 V N 4.214 124.192 119.914 0.108 0.000 2.331 205 V HA -0.048 4.072 4.120 0.000 0.000 0.242 205 V C 2.532 178.688 176.094 0.104 0.000 1.034 205 V CA 2.069 64.426 62.300 0.095 0.000 1.027 205 V CB -1.236 30.647 31.823 0.101 0.000 0.667 205 V HN 0.961 nan 8.190 nan 0.000 0.457 206 T N 1.197 115.851 114.554 0.167 0.000 2.721 206 T HA -0.267 4.084 4.350 0.000 0.000 0.268 206 T C 1.982 176.782 174.700 0.167 0.000 1.038 206 T CA 1.754 63.965 62.100 0.186 0.000 1.145 206 T CB -0.515 68.555 68.868 0.336 0.000 0.858 206 T HN 0.560 nan 8.240 nan 0.000 0.459 207 A N 2.046 124.965 122.820 0.165 0.000 2.076 207 A HA -0.162 4.158 4.320 0.000 0.000 0.220 207 A C 2.216 179.987 177.584 0.311 0.000 1.160 207 A CA 1.206 53.358 52.037 0.191 0.000 0.653 207 A CB -0.598 18.483 19.000 0.134 0.000 0.801 207 A HN 0.478 nan 8.150 nan 0.000 0.455 208 N N -0.127 118.722 118.700 0.248 0.000 2.205 208 N HA -0.150 4.590 4.740 0.000 0.000 0.186 208 N C 1.518 177.183 175.510 0.259 0.000 1.015 208 N CA 2.175 55.403 53.050 0.296 0.000 0.862 208 N CB -0.008 38.565 38.487 0.143 0.000 0.986 208 N HN 0.632 nan 8.380 nan 0.000 0.429 209 V N -4.357 115.665 119.914 0.180 0.000 3.548 209 V HA 0.570 4.691 4.120 0.000 0.000 0.279 209 V C 0.695 176.888 176.094 0.166 0.000 1.446 209 V CA 0.208 62.563 62.300 0.092 0.000 1.023 209 V CB 0.545 32.371 31.823 0.005 0.000 0.820 209 V HN 0.066 nan 8.190 nan 0.000 0.438 210 A N 0.214 123.148 122.820 0.191 0.000 2.956 210 A HA 0.882 5.202 4.320 0.000 0.000 0.294 210 A C 1.493 179.154 177.584 0.128 0.000 0.993 210 A CA 0.472 52.597 52.037 0.147 0.000 1.032 210 A CB 0.268 19.323 19.000 0.091 0.000 1.129 210 A HN 0.767 nan 8.150 nan 0.000 0.505 211 A N 0.767 123.662 122.820 0.125 0.000 1.883 211 A HA -0.183 4.137 4.320 0.000 0.000 0.217 211 A C 2.135 179.687 177.584 -0.053 0.000 1.186 211 A CA 1.861 53.886 52.037 -0.020 0.000 0.624 211 A CB -0.384 18.366 19.000 -0.415 0.000 0.822 211 A HN 0.641 nan 8.150 nan 0.000 0.444 212 R N -0.663 119.789 120.500 -0.079 0.000 2.066 212 R HA -0.146 4.194 4.340 0.000 0.000 0.232 212 R C 1.546 177.844 176.300 -0.002 0.000 1.131 212 R CA 1.716 57.784 56.100 -0.054 0.000 0.955 212 R CB -0.373 29.896 30.300 -0.052 0.000 0.851 212 R HN 0.406 nan 8.270 nan 0.000 0.432 213 D N 0.202 120.615 120.400 0.022 0.000 2.123 213 D HA -0.181 4.459 4.640 0.000 0.000 0.196 213 D C 1.914 178.248 176.300 0.057 0.000 0.992 213 D CA 1.203 55.227 54.000 0.039 0.000 0.833 213 D CB -0.046 40.782 40.800 0.046 0.000 0.954 213 D HN 0.214 nan 8.370 nan 0.000 0.455 214 M N 0.393 120.034 119.600 0.069 0.000 2.117 214 M HA -0.073 4.407 4.480 0.000 0.000 0.262 214 M C 2.299 178.635 176.300 0.059 0.000 1.065 214 M CA 0.864 56.216 55.300 0.087 0.000 1.114 214 M CB -1.095 31.567 32.600 0.103 0.000 1.361 214 M HN -0.030 nan 8.290 nan 0.000 0.408 215 A N -0.411 122.430 122.820 0.034 0.000 1.877 215 A HA -0.238 4.082 4.320 0.000 0.000 0.216 215 A C 2.113 179.711 177.584 0.024 0.000 1.186 215 A CA 2.066 54.114 52.037 0.019 0.000 0.620 215 A CB -0.782 18.214 19.000 -0.007 0.000 0.822 215 A HN 0.490 nan 8.150 nan 0.000 0.443 216 Q N -0.512 119.302 119.800 0.024 0.000 2.050 216 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 216 Q C 2.060 178.088 176.000 0.046 0.000 0.980 216 Q CA 2.251 58.071 55.803 0.028 0.000 0.840 216 Q CB -0.439 28.314 28.738 0.024 0.000 0.898 216 Q HN 0.664 nan 8.270 nan 0.000 0.424 217 M N -0.965 118.672 119.600 0.061 0.000 2.082 217 M HA -0.239 4.242 4.480 0.000 0.000 0.258 217 M C 1.928 178.278 176.300 0.083 0.000 1.069 217 M CA 2.002 57.351 55.300 0.082 0.000 1.102 217 M CB -0.275 32.389 32.600 0.106 0.000 1.336 217 M HN 0.428 nan 8.290 nan 0.000 0.404 218 C N 0.115 119.459 119.300 0.072 0.000 2.435 218 C HA -0.110 4.350 4.460 0.000 0.000 0.279 218 C C 2.660 177.681 174.990 0.052 0.000 1.321 218 C CA 1.173 60.233 59.018 0.071 0.000 1.752 218 C CB -1.032 26.744 27.740 0.060 0.000 1.959 218 C HN 0.609 nan 8.230 nan 0.000 0.500 219 K N 0.820 121.243 120.400 0.038 0.000 2.025 219 K HA -0.071 4.249 4.320 0.000 0.000 0.207 219 K C 1.913 178.519 176.600 0.009 0.000 1.049 219 K CA 1.262 57.562 56.287 0.022 0.000 0.933 219 K CB -0.263 32.249 32.500 0.021 0.000 0.714 219 K HN 0.405 nan 8.250 nan 0.000 0.438 220 L N 0.687 121.928 121.223 0.030 0.000 2.042 220 L HA -0.206 4.134 4.340 0.000 0.000 0.210 220 L C 2.650 179.454 176.870 -0.110 0.000 1.076 220 L CA 1.340 56.196 54.840 0.027 0.000 0.749 220 L CB -0.625 41.476 42.059 0.070 0.000 0.893 220 L HN 0.333 nan 8.230 nan 0.000 0.432 221 A N 0.086 122.888 122.820 -0.030 0.000 1.883 221 A HA -0.213 4.107 4.320 0.000 0.000 0.217 221 A C 2.547 180.081 177.584 -0.084 0.000 1.186 221 A CA 1.869 53.909 52.037 0.005 0.000 0.624 221 A CB -0.836 18.288 19.000 0.207 0.000 0.822 221 A HN 0.408 nan 8.150 nan 0.000 0.444 222 A N -0.254 122.548 122.820 -0.030 0.000 1.978 222 A HA -0.185 4.135 4.320 0.000 0.000 0.220 222 A C 1.806 179.304 177.584 -0.144 0.000 1.170 222 A CA 1.714 53.733 52.037 -0.030 0.000 0.636 222 A CB -0.499 18.509 19.000 0.013 0.000 0.810 222 A HN 0.668 nan 8.150 nan 0.000 0.448 223 E N -1.792 118.250 120.200 -0.264 0.000 2.481 223 E HA 0.266 4.617 4.350 0.000 0.000 0.195 223 E C 1.118 177.233 176.600 -0.808 0.000 1.047 223 E CA 0.286 56.425 56.400 -0.436 0.000 0.867 223 E CB -0.061 29.416 29.700 -0.371 0.000 0.858 223 E HN 0.753 nan 8.360 nan 0.000 0.513 224 G N 1.591 109.877 108.800 -0.857 0.000 2.157 224 G HA2 -0.281 3.679 3.960 0.000 0.000 0.248 224 G HA3 -0.281 3.679 3.960 0.000 0.000 0.248 224 G C -0.144 174.038 174.900 -1.197 0.000 0.979 224 G CA -0.037 44.384 45.100 -1.131 0.000 0.650 224 G HN 0.492 nan 8.290 nan 0.000 0.529 225 H N 0.062 118.738 119.070 -0.656 0.000 2.680 225 H HA 0.452 5.008 4.556 0.000 0.000 0.224 225 H C 1.256 176.427 175.328 -0.261 0.000 1.866 225 H CA -0.815 55.025 56.048 -0.345 0.000 1.302 225 H CB -0.152 29.504 29.762 -0.177 0.000 1.709 225 H HN 0.265 nan 8.280 nan 0.000 0.537 226 F N 0.781 120.788 119.950 0.094 0.000 2.186 226 F HA -0.126 4.402 4.527 0.000 0.000 0.299 226 F C 2.457 178.298 175.800 0.069 0.000 1.090 226 F CA 0.860 58.899 58.000 0.064 0.000 1.307 226 F CB -0.422 38.601 39.000 0.037 0.000 1.019 226 F HN 0.524 nan 8.300 nan 0.000 0.489 227 A N 0.038 122.986 122.820 0.213 0.000 1.898 227 A HA -0.162 4.158 4.320 0.000 0.000 0.216 227 A C 2.041 179.689 177.584 0.106 0.000 1.181 227 A CA 1.705 53.826 52.037 0.140 0.000 0.620 227 A CB -0.640 18.423 19.000 0.105 0.000 0.819 227 A HN 0.310 nan 8.150 nan 0.000 0.442 228 E N 0.162 120.417 120.200 0.091 0.000 2.072 228 E HA 0.022 4.372 4.350 0.000 0.000 0.191 228 E C 2.222 178.871 176.600 0.081 0.000 0.985 228 E CA 1.254 57.692 56.400 0.064 0.000 0.801 228 E CB -0.497 29.225 29.700 0.036 0.000 0.750 228 E HN 0.555 nan 8.360 nan 0.000 0.452 229 A N 0.846 123.731 122.820 0.108 0.000 1.940 229 A HA -0.223 4.097 4.320 0.000 0.000 0.219 229 A C 2.151 179.814 177.584 0.131 0.000 1.176 229 A CA 1.839 53.950 52.037 0.123 0.000 0.631 229 A CB -0.459 18.637 19.000 0.160 0.000 0.814 229 A HN 0.113 nan 8.150 nan 0.000 0.446 230 R N -0.597 119.986 120.500 0.138 0.000 2.115 230 R HA -0.043 4.297 4.340 0.000 0.000 0.230 230 R C 1.838 178.199 176.300 0.102 0.000 1.111 230 R CA 1.308 57.484 56.100 0.126 0.000 0.976 230 R CB -0.338 30.036 30.300 0.123 0.000 0.870 230 R HN 0.307 nan 8.270 nan 0.000 0.445 231 V N 0.995 120.960 119.914 0.085 0.000 2.332 231 V HA -0.278 3.842 4.120 0.000 0.000 0.248 231 V C 2.184 178.318 176.094 0.068 0.000 1.055 231 V CA 1.916 64.256 62.300 0.067 0.000 1.038 231 V CB -0.344 31.507 31.823 0.047 0.000 0.651 231 V HN 0.337 nan 8.190 nan 0.000 0.450 232 I N 0.111 120.725 120.570 0.073 0.000 2.202 232 I HA -0.242 3.929 4.170 0.000 0.000 0.242 232 I C 2.468 178.639 176.117 0.090 0.000 1.091 232 I CA 1.795 63.137 61.300 0.071 0.000 1.368 232 I CB -0.658 37.386 38.000 0.073 0.000 1.058 232 I HN 0.400 nan 8.210 nan 0.000 0.410 233 N N 0.781 119.555 118.700 0.123 0.000 2.149 233 N HA -0.254 4.486 4.740 0.000 0.000 0.188 233 N C 1.921 177.507 175.510 0.127 0.000 1.019 233 N CA 1.485 54.635 53.050 0.167 0.000 0.857 233 N CB 0.064 38.664 38.487 0.188 0.000 0.997 233 N HN 0.484 nan 8.380 nan 0.000 0.426 234 Q N 0.039 119.908 119.800 0.115 0.000 2.119 234 Q HA -0.138 4.202 4.340 0.000 0.000 0.201 234 Q C 2.108 178.217 176.000 0.182 0.000 0.972 234 Q CA 1.250 57.129 55.803 0.126 0.000 0.847 234 Q CB -0.001 28.806 28.738 0.115 0.000 0.903 234 Q HN 0.491 nan 8.270 nan 0.000 0.433 235 R N 0.121 120.708 120.500 0.144 0.000 2.189 235 R HA -0.042 4.298 4.340 0.000 0.000 0.218 235 R C 1.555 177.969 176.300 0.191 0.000 1.074 235 R CA 0.982 57.193 56.100 0.186 0.000 0.991 235 R CB -0.194 30.125 30.300 0.032 0.000 0.883 235 R HN 0.186 nan 8.270 nan 0.000 0.457 236 L N 0.082 121.310 121.223 0.008 0.000 2.567 236 L HA 0.153 4.493 4.340 0.000 0.000 0.225 236 L C 2.157 178.761 176.870 -0.443 0.000 1.119 236 L CA -0.122 54.582 54.840 -0.227 0.000 0.871 236 L CB -0.103 41.736 42.059 -0.367 0.000 1.036 236 L HN 0.202 nan 8.230 nan 0.000 0.459 237 M N 1.277 120.764 119.600 -0.188 0.000 2.117 237 M HA -0.069 4.411 4.480 0.000 0.000 0.262 237 M C -0.755 175.501 176.300 -0.074 0.000 1.065 237 M CA 2.107 57.371 55.300 -0.060 0.000 1.114 237 M CB -1.081 31.549 32.600 0.050 0.000 1.361 237 M HN -0.090 nan 8.290 nan 0.000 0.408 238 P HA -0.153 nan 4.420 nan 0.000 0.216 238 P C 1.729 179.003 177.300 -0.043 0.000 1.153 238 P CA 1.389 64.401 63.100 -0.148 0.000 0.858 238 P CB -0.205 31.310 31.700 -0.310 0.000 0.789 239 L N -1.801 119.387 121.223 -0.058 0.000 2.017 239 L HA -0.213 4.127 4.340 0.000 0.000 0.208 239 L C 2.642 179.576 176.870 0.107 0.000 1.073 239 L CA 1.454 56.293 54.840 -0.001 0.000 0.745 239 L CB -1.076 40.963 42.059 -0.034 0.000 0.894 239 L HN 0.128 nan 8.230 nan 0.000 0.432 240 H N -0.027 119.107 119.070 0.106 0.000 2.353 240 H HA -0.173 4.383 4.556 0.000 0.000 0.298 240 H C 2.033 177.505 175.328 0.240 0.000 1.103 240 H CA 1.885 58.033 56.048 0.166 0.000 1.293 240 H CB -0.586 29.244 29.762 0.112 0.000 1.372 240 H HN 0.494 nan 8.280 nan 0.000 0.501 241 N N 0.134 119.002 118.700 0.280 0.000 2.148 241 N HA -0.075 4.665 4.740 0.000 0.000 0.186 241 N C 1.680 177.334 175.510 0.239 0.000 1.031 241 N CA 0.523 53.709 53.050 0.228 0.000 0.848 241 N CB 0.239 38.796 38.487 0.118 0.000 1.005 241 N HN 0.034 nan 8.380 nan 0.000 0.427 242 K N 0.992 121.474 120.400 0.136 0.000 2.432 242 K HA 0.108 4.428 4.320 0.000 0.000 0.196 242 K C 1.502 178.124 176.600 0.036 0.000 1.038 242 K CA 0.272 56.607 56.287 0.079 0.000 0.986 242 K CB -0.173 32.347 32.500 0.034 0.000 0.782 242 K HN 0.292 nan 8.250 nan 0.000 0.485 243 L N -0.112 121.111 121.223 -0.000 0.000 2.549 243 L HA -0.051 4.289 4.340 0.000 0.000 0.229 243 L C 0.721 177.256 176.870 -0.559 0.000 1.158 243 L CA 0.804 55.498 54.840 -0.245 0.000 0.842 243 L CB -0.274 41.596 42.059 -0.315 0.000 0.952 243 L HN 0.022 nan 8.230 nan 0.000 0.452 244 F N -2.862 117.115 119.950 0.044 0.000 2.668 244 F HA 0.119 4.646 4.527 0.000 0.000 0.301 244 F C 1.595 177.406 175.800 0.019 0.000 1.106 244 F CA -0.119 57.900 58.000 0.032 0.000 1.289 244 F CB -0.083 38.937 39.000 0.033 0.000 1.006 244 F HN -0.268 nan 8.300 nan 0.000 0.535 245 V N 0.044 120.014 119.914 0.093 0.000 2.490 245 V HA -0.145 3.975 4.120 0.000 0.000 0.250 245 V C 0.834 176.947 176.094 0.032 0.000 1.061 245 V CA 1.918 64.250 62.300 0.053 0.000 1.064 245 V CB -0.098 31.731 31.823 0.010 0.000 0.670 245 V HN 0.315 nan 8.190 nan 0.000 0.461 246 E N -0.759 119.451 120.200 0.016 0.000 2.410 246 E HA 0.412 4.762 4.350 0.000 0.000 0.269 246 E C -2.750 173.868 176.600 0.029 0.000 0.937 246 E CA -2.451 53.956 56.400 0.012 0.000 0.793 246 E CB 1.599 31.286 29.700 -0.022 0.000 1.314 246 E HN 0.053 nan 8.360 nan 0.000 0.447 247 P HA -0.090 nan 4.420 nan 0.000 0.264 247 P C -0.693 176.626 177.300 0.033 0.000 1.193 247 P CA 0.263 63.399 63.100 0.061 0.000 0.763 247 P CB 0.280 32.007 31.700 0.045 0.000 0.810 248 N N 4.657 123.395 118.700 0.062 0.000 2.458 248 N HA 0.000 4.740 4.740 0.000 0.000 0.258 248 N C -1.641 173.881 175.510 0.019 0.000 1.219 248 N CA -0.949 52.093 53.050 -0.013 0.000 0.902 248 N CB 0.500 39.032 38.487 0.075 0.000 1.076 248 N HN 0.272 nan 8.380 nan 0.000 0.455 249 P HA 0.196 nan 4.420 nan 0.000 0.262 249 P C 0.973 178.260 177.300 -0.021 0.000 1.651 249 P CA -0.063 63.015 63.100 -0.037 0.000 1.119 249 P CB 0.091 31.781 31.700 -0.016 0.000 1.552 250 I N 1.190 121.752 120.570 -0.013 0.000 2.099 250 I HA -0.166 4.004 4.170 0.000 0.000 0.239 250 I C -0.552 175.587 176.117 0.036 0.000 1.066 250 I CA 1.764 63.071 61.300 0.012 0.000 1.324 250 I CB -1.950 36.051 38.000 0.001 0.000 1.037 250 I HN 0.073 nan 8.210 nan 0.000 0.401 251 P HA -0.152 nan 4.420 nan 0.000 0.215 251 P C 2.011 179.363 177.300 0.087 0.000 1.157 251 P CA 1.144 64.264 63.100 0.033 0.000 0.863 251 P CB 0.008 31.675 31.700 -0.056 0.000 0.787 252 V N -0.070 119.837 119.914 -0.013 0.000 2.515 252 V HA -0.228 3.892 4.120 0.000 0.000 0.250 252 V C 2.112 178.216 176.094 0.016 0.000 1.058 252 V CA 1.884 64.178 62.300 -0.009 0.000 1.064 252 V CB -0.828 30.959 31.823 -0.061 0.000 0.675 252 V HN 0.041 nan 8.190 nan 0.000 0.461 253 K N -1.387 119.032 120.400 0.032 0.000 2.057 253 K HA -0.228 4.092 4.320 0.000 0.000 0.206 253 K C 1.847 178.473 176.600 0.043 0.000 1.050 253 K CA 1.975 58.277 56.287 0.026 0.000 0.935 253 K CB -0.349 32.171 32.500 0.034 0.000 0.715 253 K HN 0.703 nan 8.250 nan 0.000 0.439 254 W N 1.548 122.820 121.300 -0.047 0.000 2.355 254 W HA -0.215 4.445 4.660 0.000 0.000 0.309 254 W C 2.110 178.601 176.519 -0.045 0.000 1.206 254 W CA 2.123 59.443 57.345 -0.041 0.000 1.284 254 W CB -0.349 29.088 29.460 -0.038 0.000 1.145 254 W HN 0.070 nan 8.180 nan 0.000 0.502 255 A N -0.262 122.566 122.820 0.012 0.000 1.908 255 A HA -0.273 4.047 4.320 0.000 0.000 0.218 255 A C 2.003 179.416 177.584 -0.286 0.000 1.181 255 A CA 2.051 53.981 52.037 -0.179 0.000 0.627 255 A CB -1.560 17.453 19.000 0.022 0.000 0.818 255 A HN 0.433 nan 8.150 nan 0.000 0.445 256 C N -0.762 118.423 119.300 -0.192 0.000 2.425 256 C HA -0.082 4.378 4.460 0.000 0.000 0.277 256 C C 2.722 177.557 174.990 -0.259 0.000 1.280 256 C CA 1.375 60.271 59.018 -0.203 0.000 1.744 256 C CB -0.943 26.719 27.740 -0.131 0.000 1.989 256 C HN 0.710 nan 8.230 nan 0.000 0.491 257 K N 0.891 121.112 120.400 -0.299 0.000 2.057 257 K HA -0.186 4.134 4.320 0.000 0.000 0.206 257 K C 1.984 178.345 176.600 -0.399 0.000 1.050 257 K CA 1.709 57.812 56.287 -0.306 0.000 0.935 257 K CB -0.228 32.101 32.500 -0.284 0.000 0.715 257 K HN 0.352 nan 8.250 nan 0.000 0.439 258 E N 0.952 120.766 120.200 -0.644 0.000 2.118 258 E HA -0.133 4.217 4.350 0.000 0.000 0.195 258 E C 1.804 178.187 176.600 -0.362 0.000 0.992 258 E CA 1.147 57.174 56.400 -0.623 0.000 0.804 258 E CB -0.094 28.985 29.700 -1.034 0.000 0.741 258 E HN 0.354 nan 8.360 nan 0.000 0.458 259 L N -1.507 119.523 121.223 -0.321 0.000 2.478 259 L HA 0.165 4.505 4.340 0.000 0.000 0.223 259 L C 1.552 178.296 176.870 -0.210 0.000 1.140 259 L CA 0.507 55.205 54.840 -0.237 0.000 0.842 259 L CB -0.120 41.795 42.059 -0.241 0.000 0.953 259 L HN 0.440 nan 8.230 nan 0.000 0.452 260 G N -0.252 108.422 108.800 -0.211 0.000 2.157 260 G HA2 -0.278 3.682 3.960 0.000 0.000 0.248 260 G HA3 -0.278 3.682 3.960 0.000 0.000 0.248 260 G C 0.761 175.560 174.900 -0.168 0.000 0.979 260 G CA 0.249 45.250 45.100 -0.166 0.000 0.650 260 G HN 0.288 nan 8.290 nan 0.000 0.529 261 L N -0.204 120.893 121.223 -0.211 0.000 2.240 261 L HA 0.299 4.639 4.340 0.000 0.000 0.211 261 L C 1.510 178.293 176.870 -0.144 0.000 1.106 261 L CA 1.438 56.146 54.840 -0.219 0.000 0.793 261 L CB 0.072 41.937 42.059 -0.325 0.000 0.927 261 L HN 0.542 nan 8.230 nan 0.000 0.446 262 V N -5.822 114.013 119.914 -0.131 0.000 2.962 262 V HA 0.694 4.814 4.120 0.000 0.000 0.313 262 V C 0.567 176.609 176.094 -0.086 0.000 1.099 262 V CA -0.399 61.847 62.300 -0.090 0.000 0.971 262 V CB 1.543 33.321 31.823 -0.075 0.000 1.028 262 V HN -0.093 nan 8.190 nan 0.000 0.430 263 A N 2.229 125.014 122.820 -0.059 0.000 1.930 263 A HA 0.360 4.680 4.320 0.000 0.000 0.215 263 A C 1.307 178.863 177.584 -0.046 0.000 1.176 263 A CA 1.657 53.664 52.037 -0.050 0.000 0.632 263 A CB -0.424 18.556 19.000 -0.033 0.000 0.819 263 A HN 1.792 nan 8.150 nan 0.000 0.445 264 T N -2.616 111.916 114.554 -0.037 0.000 2.896 264 T HA 0.452 4.802 4.350 0.000 0.000 0.297 264 T C -0.757 173.934 174.700 -0.016 0.000 1.108 264 T CA 0.051 62.138 62.100 -0.022 0.000 1.004 264 T CB 1.892 70.758 68.868 -0.005 0.000 1.159 264 T HN 0.154 nan 8.240 nan 0.000 0.499 265 D N 0.447 120.852 120.400 0.009 0.000 2.388 265 D HA 0.152 4.792 4.640 0.000 0.000 0.221 265 D C 0.294 176.621 176.300 0.045 0.000 1.133 265 D CA -0.271 53.750 54.000 0.035 0.000 0.831 265 D CB -0.506 40.353 40.800 0.098 0.000 0.962 265 D HN 0.525 nan 8.370 nan 0.000 0.502 266 T N 0.918 115.488 114.554 0.028 0.000 2.946 266 T HA 0.312 4.662 4.350 0.000 0.000 0.311 266 T C 0.317 175.029 174.700 0.020 0.000 1.063 266 T CA 0.128 62.242 62.100 0.025 0.000 1.139 266 T CB 0.661 69.538 68.868 0.016 0.000 0.994 266 T HN 0.072 nan 8.240 nan 0.000 0.547 267 L N 2.006 123.241 121.223 0.020 0.000 2.257 267 L HA 0.633 4.973 4.340 0.000 0.000 0.257 267 L C 0.370 177.247 176.870 0.011 0.000 1.033 267 L CA -1.181 53.667 54.840 0.014 0.000 0.835 267 L CB 1.347 43.415 42.059 0.015 0.000 1.398 267 L HN 0.400 nan 8.230 nan 0.000 0.429 268 R N 0.338 120.843 120.500 0.008 0.000 2.474 268 R HA 0.597 4.937 4.340 0.000 0.000 0.295 268 R C -1.052 175.250 176.300 0.004 0.000 0.980 268 R CA -0.884 55.220 56.100 0.006 0.000 0.934 268 R CB 1.151 31.454 30.300 0.006 0.000 1.101 268 R HN 0.400 nan 8.270 nan 0.000 0.469 269 L N 4.237 125.462 121.223 0.004 0.000 2.543 269 L HA 0.014 4.354 4.340 0.000 0.000 0.285 269 L C -0.934 175.935 176.870 -0.001 0.000 1.236 269 L CA -0.745 54.096 54.840 0.002 0.000 0.871 269 L CB 0.345 42.405 42.059 0.001 0.000 1.121 269 L HN 0.501 nan 8.230 nan 0.000 0.501 270 P HA 0.038 nan 4.420 nan 0.000 0.253 270 P C -0.050 177.252 177.300 0.003 0.000 1.260 270 P CA 0.157 63.257 63.100 -0.000 0.000 0.800 270 P CB 0.387 32.086 31.700 -0.001 0.000 1.162 271 M N 1.099 120.701 119.600 0.004 0.000 2.228 271 M HA 0.174 4.654 4.480 0.000 0.000 0.351 271 M C 0.966 177.269 176.300 0.006 0.000 1.233 271 M CA 0.651 55.954 55.300 0.006 0.000 1.129 271 M CB 0.386 32.991 32.600 0.008 0.000 1.604 271 M HN -0.002 nan 8.290 nan 0.000 0.457 272 T N 0.999 115.555 114.554 0.004 0.000 2.907 272 T HA 0.787 5.137 4.350 0.000 0.000 0.290 272 T C -2.768 171.933 174.700 0.002 0.000 1.066 272 T CA -1.913 60.189 62.100 0.003 0.000 1.012 272 T CB 1.522 70.389 68.868 -0.001 0.000 1.184 272 T HN 0.312 nan 8.240 nan 0.000 0.522 273 P HA 0.257 nan 4.420 nan 0.000 0.269 273 P C 0.046 177.330 177.300 -0.026 0.000 1.209 273 P CA -0.590 62.511 63.100 0.003 0.000 0.776 273 P CB 0.259 31.963 31.700 0.007 0.000 0.876 274 I N 1.565 122.108 120.570 -0.044 0.000 2.815 274 I HA -0.024 4.146 4.170 0.000 0.000 0.291 274 I C 0.900 176.930 176.117 -0.144 0.000 1.209 274 I CA 0.301 61.529 61.300 -0.120 0.000 1.431 274 I CB 0.565 38.426 38.000 -0.232 0.000 1.351 274 I HN 0.460 nan 8.210 nan 0.000 0.585 275 T N 2.173 116.640 114.554 -0.144 0.000 2.828 275 T HA 0.116 4.467 4.350 0.000 0.000 0.290 275 T C 0.841 175.429 174.700 -0.187 0.000 1.019 275 T CA -0.597 61.426 62.100 -0.129 0.000 1.031 275 T CB 1.049 69.861 68.868 -0.094 0.000 1.001 275 T HN 0.593 nan 8.240 nan 0.000 0.531 276 D N 0.619 120.934 120.400 -0.142 0.000 2.117 276 D HA -0.100 4.540 4.640 0.000 0.000 0.197 276 D C 2.229 178.430 176.300 -0.165 0.000 0.987 276 D CA 1.516 55.426 54.000 -0.151 0.000 0.829 276 D CB -0.602 40.144 40.800 -0.090 0.000 0.961 276 D HN 0.609 nan 8.370 nan 0.000 0.460 277 S N -0.191 115.433 115.700 -0.126 0.000 2.368 277 S HA -0.113 4.357 4.470 0.000 0.000 0.225 277 S C 2.138 176.650 174.600 -0.147 0.000 1.030 277 S CA 1.829 59.963 58.200 -0.110 0.000 0.999 277 S CB -0.585 62.570 63.200 -0.076 0.000 0.844 277 S HN 0.326 nan 8.310 nan 0.000 0.459 278 G N 1.357 110.050 108.800 -0.178 0.000 2.440 278 G HA2 -0.208 3.752 3.960 0.000 0.000 0.218 278 G HA3 -0.208 3.752 3.960 0.000 0.000 0.218 278 G C 1.620 176.303 174.900 -0.363 0.000 1.154 278 G CA 0.616 45.586 45.100 -0.217 0.000 0.767 278 G HN 0.521 nan 8.290 nan 0.000 0.552 279 R N 0.354 120.524 120.500 -0.551 0.000 2.083 279 R HA -0.019 4.321 4.340 0.000 0.000 0.237 279 R C 2.983 178.980 176.300 -0.504 0.000 1.137 279 R CA 1.786 57.309 56.100 -0.962 0.000 0.951 279 R CB -0.530 29.230 30.300 -0.899 0.000 0.851 279 R HN 0.518 nan 8.270 nan 0.000 0.434 280 E N 0.568 120.611 120.200 -0.261 0.000 2.058 280 E HA -0.176 4.174 4.350 0.000 0.000 0.194 280 E C 1.974 178.532 176.600 -0.070 0.000 0.997 280 E CA 1.906 58.239 56.400 -0.112 0.000 0.801 280 E CB -1.231 28.420 29.700 -0.080 0.000 0.746 280 E HN 0.407 nan 8.360 nan 0.000 0.450 281 T N 0.258 114.757 114.554 -0.092 0.000 2.674 281 T HA -0.121 4.229 4.350 0.000 0.000 0.265 281 T C 2.204 176.896 174.700 -0.015 0.000 1.039 281 T CA 1.655 63.727 62.100 -0.047 0.000 1.150 281 T CB -0.352 68.483 68.868 -0.055 0.000 0.864 281 T HN 0.266 nan 8.240 nan 0.000 0.427 282 V N 1.196 121.090 119.914 -0.035 0.000 2.343 282 V HA -0.137 3.983 4.120 0.000 0.000 0.247 282 V C 2.599 178.806 176.094 0.188 0.000 1.051 282 V CA 1.641 63.989 62.300 0.080 0.000 1.036 282 V CB -0.582 31.315 31.823 0.124 0.000 0.654 282 V HN 0.328 nan 8.190 nan 0.000 0.451 283 R N -0.020 120.608 120.500 0.212 0.000 2.081 283 R HA -0.149 4.191 4.340 0.000 0.000 0.235 283 R C 2.367 178.751 176.300 0.141 0.000 1.131 283 R CA 1.513 57.773 56.100 0.266 0.000 0.960 283 R CB -0.463 30.015 30.300 0.296 0.000 0.856 283 R HN 0.505 nan 8.270 nan 0.000 0.436 284 A N 0.664 123.539 122.820 0.092 0.000 1.908 284 A HA -0.187 4.133 4.320 0.000 0.000 0.218 284 A C 2.314 179.952 177.584 0.091 0.000 1.181 284 A CA 1.913 53.995 52.037 0.076 0.000 0.627 284 A CB -0.787 18.241 19.000 0.046 0.000 0.818 284 A HN 0.526 nan 8.150 nan 0.000 0.445 285 A N -0.525 122.339 122.820 0.073 0.000 1.930 285 A HA 0.028 4.348 4.320 0.000 0.000 0.217 285 A C 2.167 179.807 177.584 0.093 0.000 1.175 285 A CA 1.377 53.450 52.037 0.061 0.000 0.627 285 A CB -0.545 18.472 19.000 0.028 0.000 0.815 285 A HN 0.472 nan 8.150 nan 0.000 0.443 286 L N -0.588 120.692 121.223 0.095 0.000 2.046 286 L HA -0.214 4.126 4.340 0.000 0.000 0.208 286 L C 2.615 179.527 176.870 0.071 0.000 1.077 286 L CA 1.701 56.586 54.840 0.075 0.000 0.747 286 L CB -0.423 41.676 42.059 0.068 0.000 0.896 286 L HN 0.345 nan 8.230 nan 0.000 0.432 287 K N -1.164 119.285 120.400 0.082 0.000 2.057 287 K HA -0.224 4.096 4.320 0.000 0.000 0.207 287 K C 2.179 178.823 176.600 0.073 0.000 1.049 287 K CA 1.152 57.479 56.287 0.065 0.000 0.931 287 K CB -0.377 32.162 32.500 0.064 0.000 0.714 287 K HN 0.372 nan 8.250 nan 0.000 0.440 288 H N 0.507 119.585 119.070 0.012 0.000 2.387 288 H HA -0.069 4.487 4.556 0.000 0.000 0.299 288 H C 1.475 176.802 175.328 -0.001 0.000 1.099 288 H CA 1.612 57.664 56.048 0.006 0.000 1.315 288 H CB 0.226 29.991 29.762 0.005 0.000 1.380 288 H HN 0.193 nan 8.280 nan 0.000 0.513 289 A N -0.301 122.598 122.820 0.133 0.000 2.238 289 A HA 0.212 4.532 4.320 0.000 0.000 0.208 289 A C 1.839 179.434 177.584 0.019 0.000 1.177 289 A CA 1.000 53.079 52.037 0.070 0.000 0.804 289 A CB -0.451 18.584 19.000 0.059 0.000 0.823 289 A HN 0.614 nan 8.150 nan 0.000 0.482 290 G N -1.221 107.582 108.800 0.004 0.000 2.147 290 G HA2 -0.242 3.718 3.960 0.000 0.000 0.244 290 G HA3 -0.242 3.718 3.960 0.000 0.000 0.244 290 G C 0.582 175.483 174.900 0.002 0.000 1.005 290 G CA 0.527 45.623 45.100 -0.006 0.000 0.713 290 G HN 0.478 nan 8.290 nan 0.000 0.515 291 L N -1.389 119.839 121.223 0.009 0.000 2.513 291 L HA 0.491 4.831 4.340 0.000 0.000 0.222 291 L C 1.453 178.313 176.870 -0.016 0.000 1.096 291 L CA 0.339 55.178 54.840 -0.000 0.000 0.857 291 L CB 0.102 42.163 42.059 0.002 0.000 1.026 291 L HN 0.267 nan 8.230 nan 0.000 0.469 292 L N 0.000 121.218 121.223 -0.008 0.000 2.949 292 L HA 0.000 4.340 4.340 0.000 0.000 0.249 292 L CA 0.000 54.831 54.840 -0.014 0.000 0.813 292 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 292 L HN 0.000 nan 8.230 nan 0.000 0.502