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 3c0j_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFTGSIVAIV TPMDEKGNVC RASLKKLIDY HVASGTSAIV SVGTTGESAT DATA SEQUENCE LNHDEHADVV MMTLDLADGR IPVIAGTGAN ATAEAISLTQ RFNDSGIVGC DATA SEQUENCE LTVTPYYNRP SQEGLYQHFK AIAEHTDLPQ 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 0.000 175.991 176.300 -0.516 0.000 1.140 1 M CA 0.000 55.107 55.300 -0.321 0.000 0.988 1 M CB 0.000 32.517 32.600 -0.138 0.000 1.302 2 F N 0.398 120.307 119.950 -0.068 0.000 2.831 2 F HA 0.506 5.041 4.527 0.014 0.000 0.355 2 F C 0.392 176.154 175.800 -0.063 0.000 1.341 2 F CA -0.581 57.370 58.000 -0.082 0.000 1.201 2 F CB 0.404 39.336 39.000 -0.113 0.000 1.058 2 F HN 0.502 nan 8.300 nan 0.000 0.514 3 T N -3.086 111.511 114.554 0.073 0.000 2.812 3 T HA 0.827 5.186 4.350 0.015 0.000 0.294 3 T C 0.264 174.995 174.700 0.052 0.000 1.159 3 T CA -0.222 61.925 62.100 0.078 0.000 1.008 3 T CB 1.775 70.679 68.868 0.061 0.000 1.289 3 T HN 0.895 nan 8.240 nan 0.000 0.514 4 G N 0.937 109.777 108.800 0.066 0.000 2.553 4 G HA2 -0.025 3.944 3.960 0.015 0.000 0.242 4 G HA3 -0.025 3.944 3.960 0.015 0.000 0.242 4 G C 0.020 174.940 174.900 0.035 0.000 1.277 4 G CA 0.019 45.145 45.100 0.043 0.000 0.910 4 G HN 1.833 nan 8.290 nan 0.000 0.576 5 S N -0.037 115.675 115.700 0.019 0.000 2.430 5 S HA 0.661 5.140 4.470 0.015 0.000 0.289 5 S C 0.168 174.759 174.600 -0.015 0.000 1.143 5 S CA -0.634 57.574 58.200 0.012 0.000 1.067 5 S CB -0.160 63.054 63.200 0.024 0.000 0.964 5 S HN 0.678 nan 8.310 nan 0.000 0.485 6 I N 5.005 125.558 120.570 -0.028 0.000 2.406 6 I HA 0.371 4.549 4.170 0.015 0.000 0.290 6 I C -0.124 175.941 176.117 -0.086 0.000 0.999 6 I CA -0.996 60.270 61.300 -0.058 0.000 1.124 6 I CB 1.911 39.888 38.000 -0.038 0.000 1.289 6 I HN 0.337 nan 8.210 nan 0.000 0.441 7 V N 6.452 126.273 119.914 -0.155 0.000 2.498 7 V HA 0.490 4.618 4.120 0.015 0.000 0.279 7 V C 0.608 176.623 176.094 -0.132 0.000 1.048 7 V CA -0.275 61.921 62.300 -0.174 0.000 0.967 7 V CB 1.467 33.041 31.823 -0.415 0.000 0.988 7 V HN 0.845 nan 8.190 nan 0.000 0.473 8 A N 7.944 130.717 122.820 -0.077 0.000 2.807 8 A HA 0.424 4.753 4.320 0.015 0.000 0.307 8 A C 0.028 177.590 177.584 -0.038 0.000 1.532 8 A CA -0.231 51.769 52.037 -0.062 0.000 1.215 8 A CB -0.453 18.523 19.000 -0.041 0.000 1.127 8 A HN 0.905 nan 8.150 nan 0.000 0.543 9 I N 3.432 123.969 120.570 -0.055 0.000 2.529 9 I HA 0.195 4.374 4.170 0.015 0.000 0.284 9 I C 0.678 176.793 176.117 -0.003 0.000 1.082 9 I CA -0.327 60.961 61.300 -0.021 0.000 1.406 9 I CB 1.241 39.221 38.000 -0.033 0.000 1.405 9 I HN 0.544 nan 8.210 nan 0.000 0.548 10 V N 3.870 123.796 119.914 0.021 0.000 2.843 10 V HA 0.162 4.291 4.120 0.015 0.000 0.305 10 V C 0.266 176.362 176.094 0.003 0.000 1.065 10 V CA -0.255 62.050 62.300 0.008 0.000 1.116 10 V CB 0.756 32.585 31.823 0.010 0.000 0.968 10 V HN 0.774 nan 8.190 nan 0.000 0.487 11 T N 7.181 121.730 114.554 -0.007 0.000 2.875 11 T HA 0.365 4.724 4.350 0.015 0.000 0.307 11 T C -2.342 172.357 174.700 -0.002 0.000 1.013 11 T CA -0.637 61.459 62.100 -0.007 0.000 0.970 11 T CB 0.474 69.331 68.868 -0.019 0.000 0.986 11 T HN 0.820 nan 8.240 nan 0.000 0.536 12 P HA 0.304 nan 4.420 nan 0.000 0.276 12 P C -0.667 176.631 177.300 -0.002 0.000 1.230 12 P CA -0.355 62.741 63.100 -0.006 0.000 0.776 12 P CB 0.746 32.439 31.700 -0.011 0.000 0.888 13 M N 1.806 121.405 119.600 -0.003 0.000 2.662 13 M HA 0.298 4.787 4.480 0.015 0.000 0.310 13 M C 0.439 176.739 176.300 -0.001 0.000 1.204 13 M CA -0.857 54.444 55.300 0.001 0.000 0.891 13 M CB 1.730 34.333 32.600 0.005 0.000 1.732 13 M HN 0.322 nan 8.290 nan 0.000 0.467 14 D N 0.283 120.683 120.400 0.001 0.000 2.414 14 D HA 0.071 4.720 4.640 0.015 0.000 0.259 14 D C 0.345 176.647 176.300 0.003 0.000 1.269 14 D CA -0.226 53.775 54.000 0.000 0.000 1.028 14 D CB 0.430 41.231 40.800 0.001 0.000 1.093 14 D HN 0.665 nan 8.370 nan 0.000 0.545 15 E N -1.033 119.169 120.200 0.003 0.000 2.265 15 E HA -0.142 4.217 4.350 0.015 0.000 0.196 15 E C 1.309 177.914 176.600 0.007 0.000 0.996 15 E CA 0.813 57.216 56.400 0.006 0.000 0.832 15 E CB -0.008 29.695 29.700 0.005 0.000 0.756 15 E HN 0.382 nan 8.360 nan 0.000 0.491 16 K N -0.617 119.787 120.400 0.007 0.000 2.487 16 K HA 0.051 4.380 4.320 0.015 0.000 0.192 16 K C 0.968 177.574 176.600 0.009 0.000 1.027 16 K CA 0.461 56.752 56.287 0.008 0.000 1.054 16 K CB 0.544 33.048 32.500 0.008 0.000 0.824 16 K HN 0.208 nan 8.250 nan 0.000 0.510 17 G N 1.807 110.612 108.800 0.009 0.000 2.148 17 G HA2 -0.218 3.751 3.960 0.015 0.000 0.254 17 G HA3 -0.218 3.751 3.960 0.015 0.000 0.254 17 G C -0.359 174.548 174.900 0.012 0.000 0.981 17 G CA -0.152 44.954 45.100 0.010 0.000 0.670 17 G HN 0.285 nan 8.290 nan 0.000 0.528 18 N N -0.547 118.161 118.700 0.012 0.000 2.430 18 N HA 0.478 5.227 4.740 0.015 0.000 0.298 18 N C 0.198 175.716 175.510 0.014 0.000 1.130 18 N CA -0.398 52.661 53.050 0.016 0.000 0.894 18 N CB 2.200 40.697 38.487 0.016 0.000 1.209 18 N HN 0.209 nan 8.380 nan 0.000 0.503 19 V N 0.970 120.895 119.914 0.018 0.000 2.617 19 V HA -0.079 4.050 4.120 0.015 0.000 0.304 19 V C 0.113 176.214 176.094 0.013 0.000 1.040 19 V CA -0.094 62.216 62.300 0.016 0.000 1.149 19 V CB -0.046 31.791 31.823 0.023 0.000 0.914 19 V HN 0.799 nan 8.190 nan 0.000 0.487 20 C N 7.962 127.266 119.300 0.007 0.000 2.223 20 C HA 0.433 4.902 4.460 0.015 0.000 0.324 20 C C 1.627 176.620 174.990 0.005 0.000 1.196 20 C CA -0.504 58.516 59.018 0.003 0.000 1.628 20 C CB -0.309 27.428 27.740 -0.004 0.000 2.229 20 C HN 1.128 nan 8.230 nan 0.000 0.486 21 R N 4.124 124.628 120.500 0.008 0.000 2.081 21 R HA -0.077 4.272 4.340 0.015 0.000 0.235 21 R C 2.100 178.404 176.300 0.006 0.000 1.131 21 R CA 1.970 58.076 56.100 0.011 0.000 0.960 21 R CB -0.152 30.156 30.300 0.013 0.000 0.856 21 R HN 0.857 nan 8.270 nan 0.000 0.436 22 A N 0.088 122.908 122.820 0.000 0.000 1.908 22 A HA -0.152 4.177 4.320 0.015 0.000 0.218 22 A C 2.192 179.770 177.584 -0.010 0.000 1.181 22 A CA 2.031 54.065 52.037 -0.005 0.000 0.627 22 A CB -0.558 18.437 19.000 -0.010 0.000 0.818 22 A HN 0.436 nan 8.150 nan 0.000 0.445 23 S N -0.787 114.905 115.700 -0.013 0.000 2.387 23 S HA -0.065 4.414 4.470 0.015 0.000 0.226 23 S C 1.820 176.415 174.600 -0.008 0.000 1.026 23 S CA 1.160 59.347 58.200 -0.022 0.000 0.972 23 S CB -0.331 62.852 63.200 -0.029 0.000 0.814 23 S HN 0.451 nan 8.310 nan 0.000 0.477 24 L N 2.508 123.735 121.223 0.006 0.000 2.017 24 L HA -0.012 4.337 4.340 0.015 0.000 0.208 24 L C 2.199 179.090 176.870 0.035 0.000 1.073 24 L CA 1.889 56.744 54.840 0.024 0.000 0.745 24 L CB -0.724 41.350 42.059 0.024 0.000 0.894 24 L HN 0.178 nan 8.230 nan 0.000 0.432 25 K N -0.358 120.057 120.400 0.025 0.000 2.044 25 K HA -0.304 4.025 4.320 0.015 0.000 0.210 25 K C 2.314 178.932 176.600 0.030 0.000 1.049 25 K CA 2.151 58.454 56.287 0.027 0.000 0.927 25 K CB -0.219 32.291 32.500 0.017 0.000 0.713 25 K HN 0.277 nan 8.250 nan 0.000 0.443 26 K N 0.549 120.955 120.400 0.011 0.000 2.009 26 K HA -0.142 4.187 4.320 0.015 0.000 0.210 26 K C 2.192 178.807 176.600 0.024 0.000 1.049 26 K CA 1.825 58.111 56.287 -0.002 0.000 0.929 26 K CB -0.168 32.307 32.500 -0.042 0.000 0.714 26 K HN 0.168 nan 8.250 nan 0.000 0.440 27 L N 0.592 121.834 121.223 0.030 0.000 2.012 27 L HA -0.238 4.111 4.340 0.015 0.000 0.210 27 L C 2.391 179.388 176.870 0.213 0.000 1.073 27 L CA 1.413 56.309 54.840 0.095 0.000 0.748 27 L CB -0.439 41.691 42.059 0.117 0.000 0.891 27 L HN 0.276 nan 8.230 nan 0.000 0.431 28 I N -0.447 120.225 120.570 0.172 0.000 2.226 28 I HA -0.290 3.889 4.170 0.015 0.000 0.245 28 I C 2.121 178.314 176.117 0.125 0.000 1.100 28 I CA 1.103 62.507 61.300 0.173 0.000 1.374 28 I CB -0.423 37.636 38.000 0.098 0.000 1.057 28 I HN 0.256 nan 8.210 nan 0.000 0.413 29 D N 0.233 120.686 120.400 0.088 0.000 2.097 29 D HA -0.250 4.399 4.640 0.015 0.000 0.195 29 D C 1.949 178.286 176.300 0.062 0.000 0.989 29 D CA 1.410 55.446 54.000 0.060 0.000 0.827 29 D CB -0.482 40.346 40.800 0.045 0.000 0.966 29 D HN 0.378 nan 8.370 nan 0.000 0.456 30 Y N 1.414 121.660 120.300 -0.090 0.000 2.151 30 Y HA -0.286 4.274 4.550 0.016 0.000 0.284 30 Y C 2.320 178.098 175.900 -0.202 0.000 1.166 30 Y CA 1.840 59.836 58.100 -0.174 0.000 1.163 30 Y CB -0.372 37.926 38.460 -0.270 0.000 0.974 30 Y HN 0.149 nan 8.280 nan 0.000 0.511 31 H N -1.230 117.758 119.070 -0.137 0.000 2.395 31 H HA -0.064 4.500 4.556 0.014 0.000 0.299 31 H C 2.546 177.779 175.328 -0.160 0.000 1.070 31 H CA 1.570 57.477 56.048 -0.236 0.000 1.356 31 H CB -0.490 29.223 29.762 -0.081 0.000 1.401 31 H HN 0.344 nan 8.280 nan 0.000 0.524 32 V N 1.278 121.206 119.914 0.023 0.000 2.287 32 V HA -0.253 3.876 4.120 0.015 0.000 0.248 32 V C 2.807 178.875 176.094 -0.044 0.000 1.053 32 V CA 1.724 64.020 62.300 -0.006 0.000 1.027 32 V CB -1.009 30.819 31.823 0.008 0.000 0.646 32 V HN 0.451 nan 8.190 nan 0.000 0.447 33 A N -0.973 121.809 122.820 -0.063 0.000 1.972 33 A HA -0.166 4.163 4.320 0.015 0.000 0.219 33 A C 2.380 179.897 177.584 -0.111 0.000 1.169 33 A CA 2.084 54.079 52.037 -0.069 0.000 0.635 33 A CB -0.447 18.526 19.000 -0.045 0.000 0.810 33 A HN 0.497 nan 8.150 nan 0.000 0.446 34 S N -2.105 113.473 115.700 -0.204 0.000 2.528 34 S HA 0.344 4.823 4.470 0.015 0.000 0.219 34 S C 1.422 175.945 174.600 -0.128 0.000 0.985 34 S CA 0.854 58.914 58.200 -0.233 0.000 0.914 34 S CB 0.155 63.057 63.200 -0.496 0.000 0.776 34 S HN 1.579 nan 8.310 nan 0.000 0.526 35 G N 1.715 110.462 108.800 -0.088 0.000 2.141 35 G HA2 -0.249 3.720 3.960 0.015 0.000 0.242 35 G HA3 -0.249 3.720 3.960 0.015 0.000 0.242 35 G C 0.157 175.035 174.900 -0.036 0.000 0.982 35 G CA 0.205 45.274 45.100 -0.051 0.000 0.662 35 G HN 0.451 nan 8.290 nan 0.000 0.527 36 T N 1.313 115.852 114.554 -0.024 0.000 2.891 36 T HA 0.297 4.656 4.350 0.015 0.000 0.296 36 T C 1.693 176.373 174.700 -0.033 0.000 1.025 36 T CA 0.805 62.898 62.100 -0.012 0.000 1.149 36 T CB 1.195 70.076 68.868 0.022 0.000 1.007 36 T HN 0.287 nan 8.240 nan 0.000 0.528 37 S N 1.678 117.355 115.700 -0.039 0.000 2.387 37 S HA 0.318 4.796 4.470 0.015 0.000 0.226 37 S C 0.919 175.481 174.600 -0.063 0.000 1.026 37 S CA 0.540 58.711 58.200 -0.048 0.000 0.972 37 S CB 0.066 63.244 63.200 -0.037 0.000 0.814 37 S HN 0.983 nan 8.310 nan 0.000 0.477 38 A N 0.094 122.874 122.820 -0.066 0.000 2.601 38 A HA 0.708 5.037 4.320 0.015 0.000 0.291 38 A C -1.683 175.845 177.584 -0.095 0.000 1.075 38 A CA -0.750 51.248 52.037 -0.066 0.000 0.671 38 A CB 0.742 19.722 19.000 -0.034 0.000 1.277 38 A HN 0.186 nan 8.150 nan 0.000 0.417 39 I N 1.032 121.549 120.570 -0.087 0.000 2.404 39 I HA 0.427 4.606 4.170 0.015 0.000 0.293 39 I C -0.681 175.387 176.117 -0.081 0.000 0.992 39 I CA -0.994 60.237 61.300 -0.116 0.000 1.149 39 I CB 1.894 39.835 38.000 -0.097 0.000 1.315 39 I HN 0.316 nan 8.210 nan 0.000 0.446 40 V N 5.221 125.078 119.914 -0.094 0.000 2.364 40 V HA 0.199 4.328 4.120 0.015 0.000 0.272 40 V C 0.279 176.323 176.094 -0.084 0.000 1.036 40 V CA -0.152 62.096 62.300 -0.086 0.000 0.880 40 V CB 1.436 33.198 31.823 -0.103 0.000 0.991 40 V HN 0.773 nan 8.190 nan 0.000 0.460 41 S N 3.974 119.624 115.700 -0.084 0.000 2.442 41 S HA 0.471 4.950 4.470 0.015 0.000 0.297 41 S C 0.158 174.700 174.600 -0.097 0.000 1.131 41 S CA -0.415 57.736 58.200 -0.081 0.000 1.092 41 S CB 0.968 64.120 63.200 -0.080 0.000 0.998 41 S HN 1.090 nan 8.310 nan 0.000 0.478 42 V N 3.815 123.655 119.914 -0.124 0.000 5.820 42 V HA -0.198 3.931 4.120 0.015 0.000 0.300 42 V C 1.063 177.066 176.094 -0.151 0.000 0.585 42 V CA 1.045 63.206 62.300 -0.231 0.000 0.629 42 V CB -2.629 28.852 31.823 -0.569 0.000 0.291 42 V HN 0.972 nan 8.190 nan 0.000 0.887 43 G N 0.449 109.210 108.800 -0.065 0.000 2.574 43 G HA2 0.455 4.424 3.960 0.015 0.000 0.248 43 G HA3 0.455 4.424 3.960 0.015 0.000 0.248 43 G C 0.970 175.887 174.900 0.029 0.000 1.422 43 G CA 0.432 45.536 45.100 0.007 0.000 1.051 43 G HN 0.417 nan 8.290 nan 0.000 0.560 44 T N 0.353 114.969 114.554 0.103 0.000 2.652 44 T HA -0.148 4.210 4.350 0.015 0.000 0.267 44 T C 2.589 177.320 174.700 0.051 0.000 1.039 44 T CA 2.145 64.303 62.100 0.097 0.000 1.153 44 T CB -0.655 68.318 68.868 0.175 0.000 0.863 44 T HN 0.427 nan 8.240 nan 0.000 0.428 45 T N 1.222 115.807 114.554 0.051 0.000 2.849 45 T HA -0.020 4.338 4.350 0.015 0.000 0.270 45 T C 2.070 176.770 174.700 0.001 0.000 1.066 45 T CA 1.153 63.271 62.100 0.029 0.000 1.130 45 T CB -0.613 68.272 68.868 0.028 0.000 0.864 45 T HN 0.535 nan 8.240 nan 0.000 0.481 46 G N 0.434 109.224 108.800 -0.018 0.000 2.956 46 G HA2 0.102 4.071 3.960 0.015 0.000 0.207 46 G HA3 0.102 4.071 3.960 0.015 0.000 0.207 46 G C 0.194 175.061 174.900 -0.055 0.000 1.162 46 G CA -0.117 44.957 45.100 -0.043 0.000 0.796 46 G HN 0.586 nan 8.290 nan 0.000 0.527 47 E N -0.342 119.838 120.200 -0.034 0.000 2.513 47 E HA -0.274 4.085 4.350 0.015 0.000 0.257 47 E C 1.875 178.444 176.600 -0.051 0.000 1.098 47 E CA 0.224 56.605 56.400 -0.031 0.000 0.752 47 E CB -1.495 28.193 29.700 -0.020 0.000 1.324 47 E HN 0.635 nan 8.360 nan 0.000 0.403 48 S N -0.820 114.834 115.700 -0.076 0.000 2.392 48 S HA -0.304 4.175 4.470 0.015 0.000 0.232 48 S C 2.159 176.766 174.600 0.012 0.000 1.041 48 S CA 1.233 59.385 58.200 -0.081 0.000 1.026 48 S CB -0.238 62.945 63.200 -0.028 0.000 0.845 48 S HN 0.558 nan 8.310 nan 0.000 0.465 49 A N 1.987 124.795 122.820 -0.020 0.000 1.940 49 A HA -0.074 4.255 4.320 0.015 0.000 0.219 49 A C 2.464 180.046 177.584 -0.005 0.000 1.176 49 A CA 2.201 54.216 52.037 -0.037 0.000 0.631 49 A CB -1.359 17.594 19.000 -0.077 0.000 0.814 49 A HN 0.863 nan 8.150 nan 0.000 0.446 50 T N -3.055 111.500 114.554 0.000 0.000 3.054 50 T HA 0.554 4.913 4.350 0.015 0.000 0.255 50 T C 0.214 174.929 174.700 0.026 0.000 1.035 50 T CA -0.318 61.786 62.100 0.007 0.000 0.941 50 T CB -0.295 68.573 68.868 -0.000 0.000 1.026 50 T HN 0.163 nan 8.240 nan 0.000 0.533 51 L N 3.344 124.595 121.223 0.046 0.000 2.295 51 L HA 0.510 4.859 4.340 0.015 0.000 0.285 51 L C 0.257 177.215 176.870 0.145 0.000 1.035 51 L CA -1.220 53.670 54.840 0.084 0.000 0.806 51 L CB 1.057 43.162 42.059 0.077 0.000 1.214 51 L HN 0.233 nan 8.230 nan 0.000 0.426 52 N N 0.164 118.936 118.700 0.120 0.000 2.317 52 N HA -0.008 4.741 4.740 0.015 0.000 0.245 52 N C 0.691 176.357 175.510 0.260 0.000 1.294 52 N CA -0.021 53.099 53.050 0.117 0.000 0.924 52 N CB 0.265 38.783 38.487 0.051 0.000 1.186 52 N HN 0.512 nan 8.380 nan 0.000 0.495 53 H N -1.740 117.387 119.070 0.096 0.000 2.457 53 H HA -0.061 4.504 4.556 0.015 0.000 0.294 53 H C 0.403 175.768 175.328 0.061 0.000 1.064 53 H CA 0.807 56.895 56.048 0.067 0.000 1.330 53 H CB 0.326 30.084 29.762 -0.006 0.000 1.395 53 H HN 0.589 nan 8.280 nan 0.000 0.541 54 D N 0.768 121.273 120.400 0.176 0.000 2.103 54 D HA -0.116 4.532 4.640 0.015 0.000 0.199 54 D C 1.896 178.277 176.300 0.134 0.000 0.978 54 D CA 0.933 54.998 54.000 0.109 0.000 0.829 54 D CB -0.106 40.736 40.800 0.071 0.000 0.981 54 D HN 0.533 nan 8.370 nan 0.000 0.464 55 E N -0.049 120.239 120.200 0.147 0.000 2.077 55 E HA -0.200 4.159 4.350 0.015 0.000 0.193 55 E C 2.042 178.761 176.600 0.199 0.000 0.989 55 E CA 0.784 57.269 56.400 0.140 0.000 0.800 55 E CB -0.247 29.520 29.700 0.110 0.000 0.746 55 E HN 0.506 nan 8.360 nan 0.000 0.452 56 H N 0.273 119.421 119.070 0.130 0.000 2.289 56 H HA -0.157 4.408 4.556 0.015 0.000 0.296 56 H C 2.125 177.571 175.328 0.196 0.000 1.091 56 H CA 1.473 57.612 56.048 0.152 0.000 1.274 56 H CB 0.039 29.916 29.762 0.191 0.000 1.364 56 H HN 0.188 nan 8.280 nan 0.000 0.490 57 A N 0.587 123.634 122.820 0.378 0.000 1.933 57 A HA -0.201 4.128 4.320 0.015 0.000 0.218 57 A C 2.000 179.749 177.584 0.275 0.000 1.175 57 A CA 1.887 54.141 52.037 0.360 0.000 0.628 57 A CB -0.427 18.619 19.000 0.076 0.000 0.814 57 A HN 0.554 nan 8.150 nan 0.000 0.444 58 D N -0.290 120.221 120.400 0.184 0.000 2.104 58 D HA -0.112 4.537 4.640 0.015 0.000 0.194 58 D C 2.038 178.411 176.300 0.121 0.000 0.994 58 D CA 1.462 55.539 54.000 0.129 0.000 0.830 58 D CB -0.461 40.397 40.800 0.096 0.000 0.959 58 D HN 0.213 nan 8.370 nan 0.000 0.452 59 V N 0.451 120.442 119.914 0.127 0.000 2.343 59 V HA -0.203 3.926 4.120 0.015 0.000 0.247 59 V C 2.614 178.758 176.094 0.082 0.000 1.051 59 V CA 1.010 63.361 62.300 0.085 0.000 1.036 59 V CB -0.455 31.401 31.823 0.054 0.000 0.654 59 V HN 0.066 nan 8.190 nan 0.000 0.451 60 V N -0.465 119.526 119.914 0.128 0.000 2.287 60 V HA -0.313 3.816 4.120 0.015 0.000 0.248 60 V C 2.514 178.653 176.094 0.076 0.000 1.053 60 V CA 2.081 64.418 62.300 0.063 0.000 1.027 60 V CB -0.624 31.182 31.823 -0.028 0.000 0.646 60 V HN 0.412 nan 8.190 nan 0.000 0.447 61 M N -1.191 118.493 119.600 0.140 0.000 2.175 61 M HA -0.132 4.357 4.480 0.015 0.000 0.264 61 M C 2.156 178.500 176.300 0.073 0.000 1.063 61 M CA 1.752 57.122 55.300 0.116 0.000 1.119 61 M CB -1.176 31.501 32.600 0.128 0.000 1.377 61 M HN 0.397 nan 8.290 nan 0.000 0.415 62 M N -0.160 119.480 119.600 0.068 0.000 2.159 62 M HA -0.181 4.308 4.480 0.015 0.000 0.263 62 M C 1.702 178.024 176.300 0.038 0.000 1.063 62 M CA 1.597 56.926 55.300 0.048 0.000 1.110 62 M CB -0.176 32.452 32.600 0.046 0.000 1.374 62 M HN 0.212 nan 8.290 nan 0.000 0.411 63 T N 1.121 115.696 114.554 0.034 0.000 2.821 63 T HA -0.117 4.242 4.350 0.015 0.000 0.267 63 T C 1.572 176.283 174.700 0.019 0.000 1.046 63 T CA 1.174 63.288 62.100 0.023 0.000 1.139 63 T CB -0.234 68.639 68.868 0.008 0.000 0.871 63 T HN 0.280 nan 8.240 nan 0.000 0.454 64 L N 1.561 122.796 121.223 0.021 0.000 2.005 64 L HA 0.021 4.369 4.340 0.015 0.000 0.207 64 L C 2.148 179.031 176.870 0.022 0.000 1.072 64 L CA 1.828 56.679 54.840 0.019 0.000 0.744 64 L CB -0.905 41.171 42.059 0.028 0.000 0.895 64 L HN 0.173 nan 8.230 nan 0.000 0.433 65 D N -0.995 119.422 120.400 0.029 0.000 2.106 65 D HA -0.258 4.391 4.640 0.015 0.000 0.191 65 D C 2.234 178.547 176.300 0.021 0.000 0.997 65 D CA 1.854 55.869 54.000 0.025 0.000 0.834 65 D CB -0.134 40.683 40.800 0.029 0.000 0.956 65 D HN 0.367 nan 8.370 nan 0.000 0.448 66 L N -0.129 121.108 121.223 0.024 0.000 2.093 66 L HA -0.057 4.292 4.340 0.015 0.000 0.208 66 L C 2.574 179.457 176.870 0.022 0.000 1.085 66 L CA 0.906 55.760 54.840 0.023 0.000 0.755 66 L CB -0.444 41.632 42.059 0.027 0.000 0.904 66 L HN 0.115 nan 8.230 nan 0.000 0.435 67 A N -0.698 122.134 122.820 0.021 0.000 1.933 67 A HA -0.269 4.060 4.320 0.015 0.000 0.218 67 A C 1.169 178.760 177.584 0.011 0.000 1.175 67 A CA 1.445 53.492 52.037 0.017 0.000 0.628 67 A CB -0.399 18.607 19.000 0.009 0.000 0.814 67 A HN 0.549 nan 8.150 nan 0.000 0.444 68 D N -3.232 117.174 120.400 0.010 0.000 2.723 68 D HA -0.105 4.543 4.640 0.015 0.000 0.236 68 D C 0.891 177.193 176.300 0.002 0.000 1.138 68 D CA 1.862 55.867 54.000 0.008 0.000 0.676 68 D CB -1.617 39.188 40.800 0.009 0.000 1.069 68 D HN 1.502 nan 8.370 nan 0.000 0.430 69 G N -0.227 108.572 108.800 -0.001 0.000 2.189 69 G HA2 -0.441 3.527 3.960 0.015 0.000 0.267 69 G HA3 -0.441 3.527 3.960 0.015 0.000 0.267 69 G C 1.179 176.071 174.900 -0.013 0.000 0.975 69 G CA 0.766 45.861 45.100 -0.008 0.000 0.644 69 G HN 0.587 nan 8.290 nan 0.000 0.537 70 R N -0.667 119.827 120.500 -0.009 0.000 2.240 70 R HA 0.541 4.890 4.340 0.015 0.000 0.203 70 R C 0.943 177.232 176.300 -0.019 0.000 1.011 70 R CA 1.072 57.165 56.100 -0.012 0.000 1.007 70 R CB 0.584 30.882 30.300 -0.004 0.000 0.911 70 R HN 0.586 nan 8.270 nan 0.000 0.468 71 I N 0.500 121.058 120.570 -0.021 0.000 2.741 71 I HA 0.263 4.442 4.170 0.015 0.000 0.288 71 I C -2.899 173.195 176.117 -0.038 0.000 1.482 71 I CA -2.535 58.746 61.300 -0.031 0.000 1.050 71 I CB 2.463 40.452 38.000 -0.017 0.000 1.388 71 I HN -0.177 nan 8.210 nan 0.000 0.428 72 P HA 0.323 nan 4.420 nan 0.000 0.275 72 P C -1.400 175.877 177.300 -0.039 0.000 1.228 72 P CA -0.304 62.760 63.100 -0.060 0.000 0.786 72 P CB 1.037 32.669 31.700 -0.114 0.000 0.927 73 V N 4.113 124.013 119.914 -0.022 0.000 2.483 73 V HA 0.372 4.501 4.120 0.015 0.000 0.297 73 V C 0.023 176.108 176.094 -0.014 0.000 1.027 73 V CA -0.451 61.834 62.300 -0.026 0.000 0.855 73 V CB 1.539 33.342 31.823 -0.033 0.000 0.995 73 V HN 0.404 nan 8.190 nan 0.000 0.424 74 I N 4.055 124.614 120.570 -0.018 0.000 2.336 74 I HA 0.642 4.821 4.170 0.015 0.000 0.292 74 I C 0.593 176.649 176.117 -0.102 0.000 0.991 74 I CA -0.420 60.869 61.300 -0.019 0.000 1.227 74 I CB 1.753 39.760 38.000 0.011 0.000 1.366 74 I HN 0.683 nan 8.210 nan 0.000 0.466 75 A N 5.037 127.752 122.820 -0.175 0.000 2.320 75 A HA 0.608 4.937 4.320 0.015 0.000 0.287 75 A C 0.553 178.062 177.584 -0.125 0.000 1.181 75 A CA -0.415 51.449 52.037 -0.289 0.000 0.831 75 A CB 0.360 18.907 19.000 -0.755 0.000 1.102 75 A HN 0.856 nan 8.150 nan 0.000 0.513 76 G N 1.308 110.096 108.800 -0.021 0.000 2.313 76 G HA2 0.395 4.364 3.960 0.015 0.000 0.250 76 G HA3 0.395 4.364 3.960 0.015 0.000 0.250 76 G C 0.672 175.706 174.900 0.223 0.000 1.281 76 G CA 0.604 45.770 45.100 0.111 0.000 0.917 76 G HN 1.277 nan 8.290 nan 0.000 0.501 77 T N -0.287 114.386 114.554 0.197 0.000 3.209 77 T HA 0.367 4.726 4.350 0.015 0.000 0.295 77 T C 1.008 175.830 174.700 0.204 0.000 0.977 77 T CA 0.226 62.429 62.100 0.173 0.000 0.922 77 T CB 0.368 69.323 68.868 0.145 0.000 1.152 77 T HN 0.753 nan 8.240 nan 0.000 0.527 78 G N 0.857 109.827 108.800 0.282 0.000 2.491 78 G HA2 0.563 4.531 3.960 0.015 0.000 0.242 78 G HA3 0.563 4.531 3.960 0.015 0.000 0.242 78 G C -0.286 174.825 174.900 0.352 0.000 1.266 78 G CA -0.065 45.233 45.100 0.330 0.000 0.844 78 G HN 1.044 nan 8.290 nan 0.000 0.571 79 A N 1.711 124.741 122.820 0.349 0.000 2.565 79 A HA 0.492 4.821 4.320 0.015 0.000 0.298 79 A C 0.413 178.025 177.584 0.047 0.000 1.062 79 A CA -0.409 51.810 52.037 0.303 0.000 0.723 79 A CB 1.029 20.182 19.000 0.255 0.000 1.282 79 A HN 0.829 nan 8.150 nan 0.000 0.400 80 N N 1.043 119.560 118.700 -0.304 0.000 2.461 80 N HA 0.245 4.994 4.740 0.015 0.000 0.188 80 N C 0.324 175.661 175.510 -0.289 0.000 1.134 80 N CA 0.842 53.519 53.050 -0.623 0.000 0.878 80 N CB 0.319 38.047 38.487 -1.264 0.000 0.972 80 N HN 1.008 nan 8.380 nan 0.000 0.456 81 A N -0.310 122.456 122.820 -0.091 0.000 2.318 81 A HA 0.543 4.872 4.320 0.015 0.000 0.324 81 A C 0.935 178.568 177.584 0.082 0.000 1.170 81 A CA -0.586 51.441 52.037 -0.017 0.000 0.810 81 A CB 0.838 19.829 19.000 -0.015 0.000 1.198 81 A HN 0.148 nan 8.150 nan 0.000 0.484 82 T N 2.082 116.695 114.554 0.099 0.000 2.788 82 T HA -0.141 4.218 4.350 0.015 0.000 0.268 82 T C 2.221 176.854 174.700 -0.111 0.000 1.044 82 T CA 2.115 64.210 62.100 -0.009 0.000 1.139 82 T CB -0.199 68.656 68.868 -0.020 0.000 0.867 82 T HN 0.895 nan 8.240 nan 0.000 0.454 83 A N 1.644 124.422 122.820 -0.069 0.000 1.902 83 A HA -0.131 4.198 4.320 0.015 0.000 0.217 83 A C 2.349 179.902 177.584 -0.053 0.000 1.181 83 A CA 1.277 53.265 52.037 -0.082 0.000 0.623 83 A CB -0.345 18.625 19.000 -0.049 0.000 0.818 83 A HN 0.286 nan 8.150 nan 0.000 0.443 84 E N -0.115 120.087 120.200 0.003 0.000 2.107 84 E HA -0.050 4.309 4.350 0.015 0.000 0.191 84 E C 2.376 179.009 176.600 0.055 0.000 0.982 84 E CA 1.130 57.574 56.400 0.074 0.000 0.809 84 E CB -0.683 29.103 29.700 0.142 0.000 0.756 84 E HN 0.547 nan 8.360 nan 0.000 0.459 85 A N 1.281 124.114 122.820 0.022 0.000 1.883 85 A HA -0.191 4.138 4.320 0.015 0.000 0.217 85 A C 2.362 179.898 177.584 -0.081 0.000 1.186 85 A CA 1.434 53.459 52.037 -0.019 0.000 0.624 85 A CB -0.774 18.177 19.000 -0.081 0.000 0.822 85 A HN 0.201 nan 8.150 nan 0.000 0.444 86 I N -0.115 120.369 120.570 -0.143 0.000 2.208 86 I HA -0.257 3.922 4.170 0.015 0.000 0.245 86 I C 2.921 178.977 176.117 -0.102 0.000 1.097 86 I CA 1.709 62.910 61.300 -0.166 0.000 1.363 86 I CB -0.201 37.603 38.000 -0.325 0.000 1.051 86 I HN 0.497 nan 8.210 nan 0.000 0.413 87 S N 0.897 116.545 115.700 -0.087 0.000 2.383 87 S HA -0.161 4.318 4.470 0.015 0.000 0.227 87 S C 2.052 176.571 174.600 -0.135 0.000 1.026 87 S CA 0.990 59.144 58.200 -0.076 0.000 0.981 87 S CB -0.381 62.800 63.200 -0.032 0.000 0.818 87 S HN 0.344 nan 8.310 nan 0.000 0.472 88 L N 1.993 123.114 121.223 -0.170 0.000 2.056 88 L HA 0.050 4.398 4.340 0.015 0.000 0.207 88 L C 2.423 179.160 176.870 -0.221 0.000 1.078 88 L CA 2.361 57.009 54.840 -0.321 0.000 0.749 88 L CB -1.456 40.315 42.059 -0.481 0.000 0.901 88 L HN 0.323 nan 8.230 nan 0.000 0.433 89 T N -0.682 113.841 114.554 -0.053 0.000 2.759 89 T HA -0.236 4.123 4.350 0.015 0.000 0.269 89 T C 1.814 176.513 174.700 -0.003 0.000 1.042 89 T CA 1.772 63.915 62.100 0.071 0.000 1.140 89 T CB -0.227 68.673 68.868 0.054 0.000 0.864 89 T HN 0.483 nan 8.240 nan 0.000 0.455 90 Q N 0.342 120.093 119.800 -0.083 0.000 2.224 90 Q HA 0.006 4.355 4.340 0.015 0.000 0.203 90 Q C 2.502 178.391 176.000 -0.185 0.000 0.970 90 Q CA 0.833 56.586 55.803 -0.083 0.000 0.865 90 Q CB -0.120 28.584 28.738 -0.057 0.000 0.922 90 Q HN 0.471 nan 8.270 nan 0.000 0.445 91 R N -0.445 119.816 120.500 -0.399 0.000 2.159 91 R HA -0.120 4.229 4.340 0.015 0.000 0.237 91 R C 0.933 176.865 176.300 -0.613 0.000 1.131 91 R CA 1.016 56.750 56.100 -0.610 0.000 0.982 91 R CB 0.020 29.725 30.300 -0.991 0.000 0.868 91 R HN 0.223 nan 8.270 nan 0.000 0.453 92 F N 0.021 119.954 119.950 -0.029 0.000 2.695 92 F HA 0.196 4.732 4.527 0.015 0.000 0.303 92 F C 0.240 176.040 175.800 0.001 0.000 1.091 92 F CA -0.898 57.095 58.000 -0.011 0.000 1.300 92 F CB -0.206 38.788 39.000 -0.010 0.000 1.071 92 F HN -0.231 nan 8.300 nan 0.000 0.578 93 N N 1.795 120.545 118.700 0.083 0.000 2.454 93 N HA -0.028 4.721 4.740 0.015 0.000 0.260 93 N C 0.030 175.573 175.510 0.055 0.000 1.218 93 N CA 0.637 53.727 53.050 0.066 0.000 0.904 93 N CB -0.003 38.505 38.487 0.034 0.000 1.065 93 N HN 0.146 nan 8.380 nan 0.000 0.462 94 D N -0.464 119.970 120.400 0.058 0.000 2.689 94 D HA -0.156 4.493 4.640 0.015 0.000 0.237 94 D C 0.299 176.633 176.300 0.056 0.000 1.148 94 D CA 1.059 55.087 54.000 0.047 0.000 0.656 94 D CB -1.393 39.424 40.800 0.029 0.000 1.050 94 D HN 0.614 nan 8.370 nan 0.000 0.426 95 S N -2.104 113.646 115.700 0.083 0.000 2.520 95 S HA 0.427 4.906 4.470 0.015 0.000 0.219 95 S C 1.730 176.376 174.600 0.077 0.000 1.028 95 S CA 0.948 59.206 58.200 0.098 0.000 0.921 95 S CB 1.504 64.811 63.200 0.179 0.000 0.844 95 S HN 0.938 nan 8.310 nan 0.000 0.495 96 G N 2.207 111.045 108.800 0.063 0.000 2.213 96 G HA2 -0.243 3.725 3.960 0.015 0.000 0.236 96 G HA3 -0.243 3.725 3.960 0.015 0.000 0.236 96 G C 0.169 175.091 174.900 0.038 0.000 0.991 96 G CA -0.145 44.981 45.100 0.043 0.000 0.629 96 G HN 1.127 nan 8.290 nan 0.000 0.517 97 I N 0.357 120.955 120.570 0.047 0.000 2.813 97 I HA 0.450 4.629 4.170 0.015 0.000 0.287 97 I C 1.819 177.965 176.117 0.049 0.000 1.196 97 I CA -0.079 61.235 61.300 0.023 0.000 1.421 97 I CB 1.077 39.059 38.000 -0.031 0.000 1.365 97 I HN 0.413 nan 8.210 nan 0.000 0.591 98 V N 2.276 122.229 119.914 0.065 0.000 3.406 98 V HA 0.580 4.709 4.120 0.015 0.000 0.263 98 V C 0.849 177.098 176.094 0.258 0.000 1.172 98 V CA 0.765 63.141 62.300 0.126 0.000 1.140 98 V CB -1.184 30.670 31.823 0.052 0.000 0.784 98 V HN 1.205 nan 8.190 nan 0.000 0.467 99 G N -1.737 107.163 108.800 0.167 0.000 2.466 99 G HA2 0.452 4.421 3.960 0.015 0.000 0.291 99 G HA3 0.452 4.421 3.960 0.015 0.000 0.291 99 G C -1.525 173.362 174.900 -0.023 0.000 1.460 99 G CA -0.039 45.099 45.100 0.062 0.000 0.791 99 G HN 0.261 nan 8.290 nan 0.000 0.505 100 C N -0.188 119.076 119.300 -0.059 0.000 2.411 100 C HA 0.747 5.215 4.460 0.015 0.000 0.330 100 C C -0.009 174.943 174.990 -0.063 0.000 1.224 100 C CA -0.617 58.376 59.018 -0.042 0.000 1.770 100 C CB 0.735 28.488 27.740 0.020 0.000 2.297 100 C HN 0.740 nan 8.230 nan 0.000 0.507 101 L N 2.851 124.059 121.223 -0.026 0.000 2.277 101 L HA 0.548 4.897 4.340 0.015 0.000 0.284 101 L C 0.176 177.134 176.870 0.147 0.000 1.028 101 L CA 0.634 55.473 54.840 -0.002 0.000 0.835 101 L CB 0.926 42.945 42.059 -0.067 0.000 1.215 101 L HN 0.819 nan 8.230 nan 0.000 0.425 102 T N 4.635 119.317 114.554 0.213 0.000 2.791 102 T HA 0.454 4.813 4.350 0.015 0.000 0.288 102 T C -0.783 174.236 174.700 0.531 0.000 0.999 102 T CA -0.351 61.973 62.100 0.372 0.000 0.952 102 T CB 0.904 70.013 68.868 0.401 0.000 0.938 102 T HN 0.404 nan 8.240 nan 0.000 0.444 103 V N 6.032 126.234 119.914 0.480 0.000 2.785 103 V HA 0.538 4.667 4.120 0.015 0.000 0.300 103 V C 0.910 177.242 176.094 0.396 0.000 1.062 103 V CA -0.286 62.209 62.300 0.325 0.000 1.029 103 V CB 1.471 33.318 31.823 0.040 0.000 1.024 103 V HN 1.132 nan 8.190 nan 0.000 0.477 104 T N 5.153 119.910 114.554 0.338 0.000 2.905 104 T HA 0.136 4.495 4.350 0.015 0.000 0.299 104 T C -2.499 172.172 174.700 -0.048 0.000 1.024 104 T CA -0.825 61.374 62.100 0.165 0.000 1.151 104 T CB 0.309 69.257 68.868 0.134 0.000 0.987 104 T HN 0.598 nan 8.240 nan 0.000 0.535 105 P HA 0.030 nan 4.420 nan 0.000 0.259 105 P C -0.513 176.626 177.300 -0.268 0.000 1.163 105 P CA 0.197 63.015 63.100 -0.470 0.000 0.760 105 P CB -0.185 31.146 31.700 -0.615 0.000 0.762 106 Y N 2.495 122.768 120.300 -0.044 0.000 2.335 106 Y HA 0.379 4.938 4.550 0.014 0.000 0.323 106 Y C 1.487 177.459 175.900 0.120 0.000 1.224 106 Y CA -1.057 57.056 58.100 0.022 0.000 1.241 106 Y CB 0.212 38.693 38.460 0.036 0.000 1.235 106 Y HN 0.549 nan 8.280 nan 0.000 0.492 107 Y N 1.126 121.468 120.300 0.069 0.000 2.738 107 Y HA -0.466 4.092 4.550 0.015 0.000 0.480 107 Y C 1.434 177.312 175.900 -0.036 0.000 1.246 107 Y CA 2.370 60.491 58.100 0.036 0.000 2.651 107 Y CB -1.528 36.989 38.460 0.094 0.000 0.998 107 Y HN 0.799 nan 8.280 nan 0.000 0.546 108 N N 1.800 120.488 118.700 -0.021 0.000 2.515 108 N HA 0.003 4.752 4.740 0.015 0.000 0.185 108 N C -0.005 175.428 175.510 -0.128 0.000 1.109 108 N CA 1.180 54.174 53.050 -0.093 0.000 0.903 108 N CB -0.436 38.022 38.487 -0.048 0.000 0.969 108 N HN 0.599 nan 8.380 nan 0.000 0.450 109 R N 0.087 120.514 120.500 -0.123 0.000 3.127 109 R HA -0.103 4.246 4.340 0.015 0.000 0.247 109 R C -2.085 174.164 176.300 -0.085 0.000 0.896 109 R CA 0.260 56.301 56.100 -0.099 0.000 0.624 109 R CB -1.854 28.386 30.300 -0.101 0.000 1.154 109 R HN 0.458 nan 8.270 nan 0.000 0.474 110 P HA 0.012 nan 4.420 nan 0.000 0.272 110 P C 0.334 177.612 177.300 -0.037 0.000 1.230 110 P CA -0.256 62.799 63.100 -0.075 0.000 0.788 110 P CB 0.653 32.287 31.700 -0.110 0.000 0.949 111 S N 0.857 116.546 115.700 -0.018 0.000 2.596 111 S HA -0.011 4.468 4.470 0.015 0.000 0.260 111 S C 1.360 175.977 174.600 0.029 0.000 1.336 111 S CA -0.358 57.843 58.200 0.003 0.000 0.993 111 S CB 0.210 63.414 63.200 0.008 0.000 0.923 111 S HN 0.386 nan 8.310 nan 0.000 0.567 112 Q N 0.499 120.323 119.800 0.039 0.000 2.135 112 Q HA -0.164 4.185 4.340 0.015 0.000 0.204 112 Q C 2.031 178.098 176.000 0.112 0.000 0.981 112 Q CA 2.057 57.903 55.803 0.072 0.000 0.856 112 Q CB -0.707 28.061 28.738 0.050 0.000 0.902 112 Q HN 0.957 nan 8.270 nan 0.000 0.425 113 E N 0.110 120.361 120.200 0.085 0.000 2.106 113 E HA -0.099 4.260 4.350 0.015 0.000 0.192 113 E C 1.932 178.631 176.600 0.165 0.000 0.984 113 E CA 1.418 57.894 56.400 0.127 0.000 0.806 113 E CB -0.613 29.129 29.700 0.070 0.000 0.750 113 E HN 0.367 nan 8.360 nan 0.000 0.458 114 G N 0.644 109.499 108.800 0.091 0.000 2.402 114 G HA2 -0.203 3.765 3.960 0.015 0.000 0.216 114 G HA3 -0.203 3.765 3.960 0.015 0.000 0.216 114 G C 1.594 176.528 174.900 0.057 0.000 1.162 114 G CA 0.789 45.921 45.100 0.054 0.000 0.777 114 G HN 0.287 nan 8.290 nan 0.000 0.539 115 L N -0.880 120.390 121.223 0.078 0.000 1.989 115 L HA -0.160 4.189 4.340 0.015 0.000 0.211 115 L C 2.557 179.596 176.870 0.282 0.000 1.071 115 L CA 1.703 56.619 54.840 0.127 0.000 0.749 115 L CB -0.620 41.567 42.059 0.213 0.000 0.890 115 L HN 0.287 nan 8.230 nan 0.000 0.431 116 Y N 0.987 121.396 120.300 0.181 0.000 2.040 116 Y HA -0.358 4.201 4.550 0.014 0.000 0.275 116 Y C 2.859 178.853 175.900 0.157 0.000 1.171 116 Y CA 1.884 60.092 58.100 0.179 0.000 1.123 116 Y CB -0.359 38.165 38.460 0.107 0.000 0.963 116 Y HN 0.193 nan 8.280 nan 0.000 0.493 117 Q N -0.979 118.849 119.800 0.045 0.000 2.170 117 Q HA -0.247 4.102 4.340 0.015 0.000 0.203 117 Q C 2.166 178.129 176.000 -0.061 0.000 0.976 117 Q CA 1.996 57.768 55.803 -0.052 0.000 0.858 117 Q CB -0.801 27.972 28.738 0.059 0.000 0.907 117 Q HN 0.728 nan 8.270 nan 0.000 0.433 118 H N -0.218 118.764 119.070 -0.148 0.000 2.276 118 H HA -0.103 4.462 4.556 0.015 0.000 0.301 118 H C 1.496 176.691 175.328 -0.223 0.000 1.073 118 H CA 1.731 57.625 56.048 -0.256 0.000 1.311 118 H CB -0.186 29.302 29.762 -0.457 0.000 1.379 118 H HN 0.105 nan 8.280 nan 0.000 0.494 119 F N 0.657 120.594 119.950 -0.021 0.000 2.259 119 F HA 0.047 4.583 4.527 0.016 0.000 0.298 119 F C 2.547 178.260 175.800 -0.146 0.000 1.088 119 F CA 1.204 59.155 58.000 -0.081 0.000 1.358 119 F CB -0.360 38.658 39.000 0.030 0.000 1.040 119 F HN 0.166 nan 8.300 nan 0.000 0.505 120 K N 0.722 121.088 120.400 -0.058 0.000 2.026 120 K HA -0.162 4.166 4.320 0.015 0.000 0.208 120 K C 2.279 178.842 176.600 -0.061 0.000 1.048 120 K CA 1.446 57.640 56.287 -0.156 0.000 0.929 120 K CB -0.372 31.865 32.500 -0.438 0.000 0.713 120 K HN 0.126 nan 8.250 nan 0.000 0.439 121 A N 1.130 123.903 122.820 -0.078 0.000 1.908 121 A HA -0.155 4.174 4.320 0.015 0.000 0.218 121 A C 2.126 179.711 177.584 0.001 0.000 1.181 121 A CA 1.781 53.805 52.037 -0.022 0.000 0.627 121 A CB -0.686 18.249 19.000 -0.109 0.000 0.818 121 A HN 0.393 nan 8.150 nan 0.000 0.445 122 I N -0.249 120.259 120.570 -0.103 0.000 2.113 122 I HA -0.300 3.879 4.170 0.015 0.000 0.238 122 I C 3.010 179.159 176.117 0.054 0.000 1.070 122 I CA 1.190 62.447 61.300 -0.072 0.000 1.332 122 I CB -0.500 37.440 38.000 -0.100 0.000 1.044 122 I HN 0.346 nan 8.210 nan 0.000 0.402 123 A N 0.235 123.092 122.820 0.061 0.000 1.948 123 A HA -0.275 4.053 4.320 0.015 0.000 0.220 123 A C 2.178 179.801 177.584 0.065 0.000 1.177 123 A CA 2.022 54.095 52.037 0.060 0.000 0.636 123 A CB -0.707 18.321 19.000 0.046 0.000 0.815 123 A HN 0.497 nan 8.150 nan 0.000 0.449 124 E N -1.658 118.595 120.200 0.088 0.000 2.418 124 E HA -0.104 4.254 4.350 0.015 0.000 0.197 124 E C 0.340 176.927 176.600 -0.021 0.000 1.026 124 E CA 0.489 56.916 56.400 0.045 0.000 0.862 124 E CB -0.018 29.710 29.700 0.047 0.000 0.799 124 E HN 0.810 nan 8.360 nan 0.000 0.518 125 H N -1.345 117.714 119.070 -0.018 0.000 2.469 125 H HA 0.253 4.818 4.556 0.015 0.000 0.286 125 H C -0.641 174.683 175.328 -0.008 0.000 1.106 125 H CA 0.143 56.181 56.048 -0.017 0.000 1.055 125 H CB 0.989 30.734 29.762 -0.029 0.000 1.618 125 H HN -0.120 nan 8.280 nan 0.000 0.559 126 T N -1.418 113.181 114.554 0.075 0.000 2.886 126 T HA 0.107 4.466 4.350 0.015 0.000 0.330 126 T C -0.375 174.348 174.700 0.038 0.000 1.488 126 T CA -0.675 61.460 62.100 0.059 0.000 1.054 126 T CB 1.271 70.182 68.868 0.072 0.000 1.348 126 T HN 0.031 nan 8.240 nan 0.000 0.489 127 D N 1.672 122.094 120.400 0.037 0.000 2.350 127 D HA 0.205 4.853 4.640 0.015 0.000 0.213 127 D C 0.731 177.057 176.300 0.042 0.000 1.031 127 D CA 0.228 54.248 54.000 0.033 0.000 0.861 127 D CB 0.239 41.056 40.800 0.029 0.000 0.926 127 D HN 0.436 nan 8.370 nan 0.000 0.520 128 L N 2.347 123.600 121.223 0.050 0.000 2.453 128 L HA 0.135 4.484 4.340 0.015 0.000 0.272 128 L C -2.062 174.826 176.870 0.031 0.000 1.182 128 L CA -1.499 53.373 54.840 0.053 0.000 0.858 128 L CB 0.131 42.230 42.059 0.066 0.000 1.120 128 L HN -0.298 nan 8.230 nan 0.000 0.474 129 P HA -0.047 nan 4.420 nan 0.000 0.264 129 P C -1.123 176.106 177.300 -0.117 0.000 1.183 129 P CA 0.155 63.231 63.100 -0.040 0.000 0.763 129 P CB 0.393 32.089 31.700 -0.006 0.000 0.807 130 Q N 2.798 122.514 119.800 -0.141 0.000 2.331 130 Q HA 0.468 4.817 4.340 0.015 0.000 0.267 130 Q C -0.270 175.587 176.000 -0.239 0.000 1.006 130 Q CA -0.452 55.268 55.803 -0.139 0.000 0.818 130 Q CB 1.864 30.572 28.738 -0.050 0.000 1.276 130 Q HN 0.452 nan 8.270 nan 0.000 0.450 131 I N 3.348 123.762 120.570 -0.260 0.000 2.339 131 I HA 0.279 4.458 4.170 0.015 0.000 0.290 131 I C 0.232 176.251 176.117 -0.162 0.000 0.994 131 I CA -0.548 60.583 61.300 -0.281 0.000 1.191 131 I CB 0.952 38.752 38.000 -0.333 0.000 1.343 131 I HN 0.302 nan 8.210 nan 0.000 0.458 132 L N 5.844 126.954 121.223 -0.187 0.000 2.464 132 L HA 0.222 4.571 4.340 0.015 0.000 0.264 132 L C -0.777 176.119 176.870 0.043 0.000 1.199 132 L CA -0.179 54.532 54.840 -0.215 0.000 0.818 132 L CB 0.324 42.192 42.059 -0.318 0.000 1.102 132 L HN 0.485 nan 8.230 nan 0.000 0.473 133 Y N 2.263 122.541 120.300 -0.036 0.000 2.330 133 Y HA 0.373 4.932 4.550 0.015 0.000 0.324 133 Y C -1.191 174.770 175.900 0.101 0.000 1.093 133 Y CA -1.790 56.334 58.100 0.040 0.000 1.103 133 Y CB 1.326 39.824 38.460 0.063 0.000 1.183 133 Y HN 0.550 nan 8.280 nan 0.000 0.433 134 N N 4.164 122.997 118.700 0.223 0.000 2.407 134 N HA 0.574 5.323 4.740 0.015 0.000 0.277 134 N C -1.906 173.618 175.510 0.023 0.000 0.995 134 N CA -0.284 52.809 53.050 0.072 0.000 0.903 134 N CB 1.820 40.373 38.487 0.110 0.000 1.218 134 N HN 0.447 nan 8.380 nan 0.000 0.487 135 V N 6.828 126.689 119.914 -0.088 0.000 2.850 135 V HA 0.364 4.493 4.120 0.015 0.000 0.284 135 V C -2.078 173.988 176.094 -0.048 0.000 0.940 135 V CA -1.277 60.979 62.300 -0.074 0.000 1.131 135 V CB 1.394 33.116 31.823 -0.168 0.000 1.024 135 V HN 0.596 nan 8.190 nan 0.000 0.513 136 P HA -0.163 nan 4.420 nan 0.000 0.217 136 P C 1.881 179.181 177.300 -0.001 0.000 1.148 136 P CA 2.219 65.319 63.100 -0.001 0.000 0.828 136 P CB 0.183 31.888 31.700 0.007 0.000 0.783 137 S N -0.920 114.777 115.700 -0.004 0.000 2.419 137 S HA -0.119 4.360 4.470 0.015 0.000 0.233 137 S C 1.880 176.485 174.600 0.007 0.000 1.016 137 S CA 0.887 59.086 58.200 -0.001 0.000 0.974 137 S CB -0.711 62.484 63.200 -0.009 0.000 0.786 137 S HN 0.170 nan 8.310 nan 0.000 0.492 138 R N 0.505 121.006 120.500 0.001 0.000 2.206 138 R HA 0.115 4.464 4.340 0.015 0.000 0.198 138 R C 2.391 178.714 176.300 0.037 0.000 0.986 138 R CA 1.280 57.385 56.100 0.008 0.000 1.029 138 R CB -0.197 30.091 30.300 -0.020 0.000 0.966 138 R HN 0.732 nan 8.270 nan 0.000 0.487 139 T N -3.893 110.685 114.554 0.041 0.000 3.034 139 T HA 0.188 4.547 4.350 0.015 0.000 0.248 139 T C 1.485 176.229 174.700 0.075 0.000 1.040 139 T CA 0.680 62.841 62.100 0.101 0.000 1.107 139 T CB 0.778 69.684 68.868 0.064 0.000 0.932 139 T HN 0.297 nan 8.240 nan 0.000 0.474 140 G N 1.037 109.855 108.800 0.031 0.000 2.141 140 G HA2 -0.224 3.745 3.960 0.015 0.000 0.242 140 G HA3 -0.224 3.745 3.960 0.015 0.000 0.242 140 G C 0.314 175.209 174.900 -0.009 0.000 0.982 140 G CA 0.255 45.356 45.100 0.002 0.000 0.662 140 G HN 1.525 nan 8.290 nan 0.000 0.527 141 C N -0.958 118.343 119.300 0.001 0.000 3.173 141 C HA 0.848 5.317 4.460 0.015 0.000 0.310 141 C C -1.236 173.764 174.990 0.017 0.000 1.306 141 C CA -0.624 58.395 59.018 0.001 0.000 1.426 141 C CB 2.351 30.083 27.740 -0.013 0.000 1.800 141 C HN 0.411 nan 8.230 nan 0.000 0.470 142 D N 2.152 122.567 120.400 0.025 0.000 2.542 142 D HA 0.403 5.051 4.640 0.015 0.000 0.252 142 D C -1.137 175.197 176.300 0.056 0.000 1.222 142 D CA -0.130 53.892 54.000 0.038 0.000 0.895 142 D CB 1.624 42.440 40.800 0.027 0.000 1.207 142 D HN 0.728 nan 8.370 nan 0.000 0.558 143 L N 5.405 126.677 121.223 0.082 0.000 2.363 143 L HA 0.343 4.691 4.340 0.015 0.000 0.286 143 L C -0.671 176.248 176.870 0.082 0.000 1.106 143 L CA -0.101 54.803 54.840 0.106 0.000 0.859 143 L CB -0.038 42.109 42.059 0.147 0.000 1.223 143 L HN 0.384 nan 8.230 nan 0.000 0.446 144 L N 7.480 128.742 121.223 0.065 0.000 2.452 144 L HA 0.213 4.562 4.340 0.015 0.000 0.267 144 L C -0.997 175.896 176.870 0.039 0.000 1.188 144 L CA -1.507 53.359 54.840 0.045 0.000 0.821 144 L CB 0.083 42.160 42.059 0.030 0.000 1.102 144 L HN 0.450 nan 8.230 nan 0.000 0.470 145 P HA -0.255 nan 4.420 nan 0.000 0.218 145 P C 1.279 178.572 177.300 -0.012 0.000 1.154 145 P CA 1.342 64.447 63.100 0.007 0.000 0.872 145 P CB 0.174 31.873 31.700 -0.002 0.000 0.790 146 E N -1.199 118.995 120.200 -0.010 0.000 2.110 146 E HA -0.145 4.213 4.350 0.015 0.000 0.193 146 E C 1.562 178.152 176.600 -0.018 0.000 0.988 146 E CA 1.579 57.965 56.400 -0.023 0.000 0.804 146 E CB -0.266 29.421 29.700 -0.022 0.000 0.745 146 E HN 0.211 nan 8.360 nan 0.000 0.458 147 T N 0.351 114.914 114.554 0.015 0.000 2.857 147 T HA -0.080 4.278 4.350 0.015 0.000 0.266 147 T C 1.978 176.722 174.700 0.074 0.000 1.048 147 T CA 0.974 63.109 62.100 0.059 0.000 1.139 147 T CB -0.063 68.868 68.868 0.104 0.000 0.874 147 T HN 0.016 nan 8.240 nan 0.000 0.455 148 V N 1.716 121.651 119.914 0.034 0.000 2.332 148 V HA -0.133 3.996 4.120 0.015 0.000 0.248 148 V C 2.888 178.915 176.094 -0.113 0.000 1.055 148 V CA 2.019 64.314 62.300 -0.009 0.000 1.038 148 V CB -1.441 30.382 31.823 -0.001 0.000 0.651 148 V HN 0.581 nan 8.190 nan 0.000 0.450 149 G N -0.636 108.095 108.800 -0.116 0.000 2.418 149 G HA2 -0.288 3.681 3.960 0.015 0.000 0.217 149 G HA3 -0.288 3.681 3.960 0.015 0.000 0.217 149 G C 1.741 176.585 174.900 -0.093 0.000 1.158 149 G CA 0.904 45.911 45.100 -0.154 0.000 0.771 149 G HN 0.418 nan 8.290 nan 0.000 0.545 150 R N -0.411 120.070 120.500 -0.032 0.000 2.081 150 R HA 0.088 4.437 4.340 0.015 0.000 0.235 150 R C 2.536 178.931 176.300 0.158 0.000 1.131 150 R CA 1.047 57.159 56.100 0.019 0.000 0.960 150 R CB -0.287 29.982 30.300 -0.052 0.000 0.856 150 R HN 0.383 nan 8.270 nan 0.000 0.436 151 L N -0.417 120.907 121.223 0.169 0.000 2.179 151 L HA 0.017 4.366 4.340 0.015 0.000 0.208 151 L C 2.426 179.360 176.870 0.106 0.000 1.096 151 L CA 0.720 55.674 54.840 0.191 0.000 0.779 151 L CB -0.268 41.887 42.059 0.159 0.000 0.922 151 L HN 0.263 nan 8.230 nan 0.000 0.443 152 A N 0.133 122.947 122.820 -0.011 0.000 2.076 152 A HA -0.218 4.111 4.320 0.015 0.000 0.220 152 A C 2.173 179.777 177.584 0.034 0.000 1.160 152 A CA 1.458 53.464 52.037 -0.052 0.000 0.653 152 A CB -0.317 18.320 19.000 -0.605 0.000 0.801 152 A HN 0.321 nan 8.150 nan 0.000 0.455 153 K N -0.452 119.969 120.400 0.035 0.000 2.362 153 K HA 0.066 4.395 4.320 0.015 0.000 0.200 153 K C 0.135 176.782 176.600 0.079 0.000 1.046 153 K CA 0.249 56.570 56.287 0.056 0.000 0.952 153 K CB -0.102 32.430 32.500 0.053 0.000 0.753 153 K HN 0.316 nan 8.250 nan 0.000 0.466 154 V N 1.543 121.514 119.914 0.095 0.000 2.637 154 V HA -0.091 4.038 4.120 0.015 0.000 0.296 154 V C 1.461 177.600 176.094 0.076 0.000 1.046 154 V CA 0.071 62.418 62.300 0.079 0.000 1.066 154 V CB 1.396 33.259 31.823 0.066 0.000 0.968 154 V HN 0.067 nan 8.190 nan 0.000 0.483 155 K N 3.803 124.238 120.400 0.059 0.000 2.009 155 K HA -0.135 4.193 4.320 0.015 0.000 0.210 155 K C 1.649 178.281 176.600 0.053 0.000 1.049 155 K CA 1.932 58.252 56.287 0.055 0.000 0.929 155 K CB -0.509 32.016 32.500 0.041 0.000 0.714 155 K HN 1.031 nan 8.250 nan 0.000 0.440 156 N N 0.422 119.147 118.700 0.041 0.000 2.383 156 N HA 0.026 4.775 4.740 0.015 0.000 0.192 156 N C 0.167 175.681 175.510 0.006 0.000 1.141 156 N CA 0.192 53.258 53.050 0.025 0.000 0.851 156 N CB -0.402 38.099 38.487 0.024 0.000 0.976 156 N HN 0.386 nan 8.380 nan 0.000 0.465 157 I N 1.688 122.280 120.570 0.037 0.000 2.291 157 I HA 0.120 4.299 4.170 0.015 0.000 0.292 157 I C 0.506 176.669 176.117 0.076 0.000 1.064 157 I CA -0.583 60.741 61.300 0.039 0.000 1.269 157 I CB 0.600 38.654 38.000 0.090 0.000 1.418 157 I HN 0.003 nan 8.210 nan 0.000 0.485 158 I N 2.263 122.740 120.570 -0.155 0.000 4.240 158 I HA 0.620 4.799 4.170 0.015 0.000 0.331 158 I C 0.523 176.081 176.117 -0.931 0.000 1.381 158 I CA -0.323 60.788 61.300 -0.315 0.000 1.136 158 I CB 0.417 38.303 38.000 -0.189 0.000 1.137 158 I HN 0.408 nan 8.210 nan 0.000 0.411 159 G N 0.325 108.434 108.800 -1.152 0.000 2.506 159 G HA2 0.655 4.624 3.960 0.015 0.000 0.292 159 G HA3 0.655 4.624 3.960 0.015 0.000 0.292 159 G C -1.967 172.554 174.900 -0.631 0.000 1.425 159 G CA -0.442 43.933 45.100 -1.209 0.000 0.788 159 G HN 0.185 nan 8.290 nan 0.000 0.490 163 A N 2.209 125.081 122.820 0.086 0.000 2.465 163 A HA 0.089 4.417 4.320 0.015 0.000 0.255 163 A C 1.613 179.210 177.584 0.023 0.000 1.274 163 A CA 0.851 52.918 52.037 0.049 0.000 0.920 163 A CB -0.241 18.857 19.000 0.163 0.000 1.033 163 A HN 0.521 nan 8.150 nan 0.000 0.516 164 T N -3.526 111.054 114.554 0.044 0.000 2.833 164 T HA 0.162 4.521 4.350 0.015 0.000 0.269 164 T C 1.762 176.469 174.700 0.012 0.000 1.054 164 T CA 1.546 63.665 62.100 0.031 0.000 1.135 164 T CB -0.497 68.401 68.868 0.051 0.000 0.869 164 T HN 1.630 nan 8.240 nan 0.000 0.466 165 G N 1.470 110.281 108.800 0.019 0.000 2.179 165 G HA2 -0.265 3.703 3.960 0.015 0.000 0.260 165 G HA3 -0.265 3.703 3.960 0.015 0.000 0.260 165 G C 0.025 174.950 174.900 0.042 0.000 0.977 165 G CA 0.098 45.206 45.100 0.012 0.000 0.641 165 G HN 0.844 nan 8.290 nan 0.000 0.533 166 N N 0.800 119.536 118.700 0.060 0.000 2.500 166 N HA 0.473 5.222 4.740 0.015 0.000 0.236 166 N C 1.561 177.113 175.510 0.070 0.000 1.022 166 N CA -0.540 52.540 53.050 0.050 0.000 0.935 166 N CB 0.473 38.983 38.487 0.038 0.000 1.147 166 N HN 0.200 nan 8.380 nan 0.000 0.512 167 L N 1.732 122.986 121.223 0.051 0.000 2.362 167 L HA -0.101 4.247 4.340 0.015 0.000 0.219 167 L C 2.002 178.852 176.870 -0.033 0.000 1.134 167 L CA 1.113 55.969 54.840 0.027 0.000 0.807 167 L CB -0.572 41.489 42.059 0.003 0.000 0.927 167 L HN 0.581 nan 8.230 nan 0.000 0.447 168 T N -3.496 111.047 114.554 -0.018 0.000 3.007 168 T HA -0.112 4.247 4.350 0.015 0.000 0.270 168 T C 1.931 176.609 174.700 -0.036 0.000 1.107 168 T CA 0.413 62.493 62.100 -0.034 0.000 1.118 168 T CB -0.202 68.655 68.868 -0.019 0.000 0.889 168 T HN 0.216 nan 8.240 nan 0.000 0.506 169 R N 0.838 121.332 120.500 -0.010 0.000 2.235 169 R HA 0.133 4.482 4.340 0.015 0.000 0.213 169 R C 2.355 178.631 176.300 -0.039 0.000 1.059 169 R CA 0.452 56.557 56.100 0.009 0.000 0.997 169 R CB -0.998 29.349 30.300 0.077 0.000 0.884 169 R HN 0.412 nan 8.270 nan 0.000 0.462 170 V N 1.842 121.665 119.914 -0.152 0.000 2.261 170 V HA -0.211 3.918 4.120 0.015 0.000 0.246 170 V C 1.911 177.904 176.094 -0.170 0.000 1.047 170 V CA 1.708 63.826 62.300 -0.303 0.000 1.015 170 V CB -0.413 31.047 31.823 -0.606 0.000 0.642 170 V HN 0.311 nan 8.190 nan 0.000 0.446 171 N N -0.495 118.121 118.700 -0.141 0.000 2.446 171 N HA -0.079 4.670 4.740 0.015 0.000 0.179 171 N C 1.909 177.382 175.510 -0.061 0.000 1.054 171 N CA 0.671 53.663 53.050 -0.097 0.000 0.905 171 N CB 0.026 38.456 38.487 -0.096 0.000 0.973 171 N HN 0.604 nan 8.380 nan 0.000 0.448 172 Q N 0.397 120.167 119.800 -0.051 0.000 2.079 172 Q HA 0.037 4.386 4.340 0.015 0.000 0.200 172 Q C 1.950 177.931 176.000 -0.032 0.000 0.974 172 Q CA 0.886 56.669 55.803 -0.034 0.000 0.840 172 Q CB 0.156 28.881 28.738 -0.022 0.000 0.898 172 Q HN 0.367 nan 8.270 nan 0.000 0.430 173 I N 0.465 121.021 120.570 -0.022 0.000 2.333 173 I HA -0.227 3.952 4.170 0.015 0.000 0.246 173 I C 2.437 178.532 176.117 -0.036 0.000 1.106 173 I CA 0.868 62.156 61.300 -0.020 0.000 1.411 173 I CB -0.140 37.889 38.000 0.047 0.000 1.082 173 I HN 0.111 nan 8.210 nan 0.000 0.420 174 K N 1.571 121.962 120.400 -0.015 0.000 2.063 174 K HA -0.250 4.079 4.320 0.015 0.000 0.208 174 K C 2.056 178.644 176.600 -0.019 0.000 1.048 174 K CA 1.932 58.220 56.287 0.001 0.000 0.928 174 K CB -0.131 32.359 32.500 -0.017 0.000 0.713 174 K HN 0.443 nan 8.250 nan 0.000 0.442 175 E N 0.509 120.689 120.200 -0.033 0.000 2.268 175 E HA -0.186 4.173 4.350 0.015 0.000 0.195 175 E C 1.553 178.127 176.600 -0.044 0.000 0.995 175 E CA 0.945 57.325 56.400 -0.033 0.000 0.836 175 E CB -0.072 29.608 29.700 -0.033 0.000 0.763 175 E HN 0.412 nan 8.360 nan 0.000 0.491 176 L N 1.295 122.479 121.223 -0.065 0.000 2.616 176 L HA 0.197 4.546 4.340 0.015 0.000 0.229 176 L C 0.772 177.563 176.870 -0.131 0.000 1.110 176 L CA -0.329 54.459 54.840 -0.086 0.000 0.884 176 L CB 1.015 43.020 42.059 -0.090 0.000 1.115 176 L HN 0.071 nan 8.230 nan 0.000 0.481 177 V N -4.408 115.417 119.914 -0.148 0.000 3.103 177 V HA 0.644 4.773 4.120 0.015 0.000 0.318 177 V C 0.314 176.369 176.094 -0.065 0.000 1.114 177 V CA -0.870 61.299 62.300 -0.218 0.000 1.020 177 V CB 1.626 33.147 31.823 -0.503 0.000 1.085 177 V HN 0.100 nan 8.190 nan 0.000 0.446 178 S N 0.041 115.731 115.700 -0.017 0.000 2.614 178 S HA 0.382 4.861 4.470 0.015 0.000 0.265 178 S C 1.122 175.790 174.600 0.113 0.000 1.303 178 S CA 0.579 58.811 58.200 0.052 0.000 1.000 178 S CB 0.708 63.945 63.200 0.061 0.000 0.935 178 S HN 1.553 nan 8.310 nan 0.000 0.551 179 D N 0.475 120.930 120.400 0.092 0.000 2.263 179 D HA -0.077 4.572 4.640 0.015 0.000 0.208 179 D C 1.162 177.532 176.300 0.117 0.000 0.971 179 D CA 1.319 55.383 54.000 0.106 0.000 0.867 179 D CB -0.761 40.084 40.800 0.075 0.000 0.929 179 D HN 0.831 nan 8.370 nan 0.000 0.492 180 D N -1.978 118.484 120.400 0.103 0.000 2.369 180 D HA 0.106 4.755 4.640 0.015 0.000 0.211 180 D C 0.220 176.557 176.300 0.062 0.000 1.077 180 D CA -0.761 53.271 54.000 0.053 0.000 0.842 180 D CB -0.935 39.890 40.800 0.041 0.000 0.947 180 D HN 0.424 nan 8.370 nan 0.000 0.509 181 F N 1.751 121.697 119.950 -0.007 0.000 2.543 181 F HA 0.218 4.753 4.527 0.013 0.000 0.375 181 F C 0.073 175.873 175.800 -0.000 0.000 1.075 181 F CA -0.434 57.567 58.000 0.001 0.000 1.225 181 F CB 0.828 39.845 39.000 0.028 0.000 1.099 181 F HN -0.301 nan 8.300 nan 0.000 0.561 182 V N 7.564 127.245 119.914 -0.388 0.000 2.509 182 V HA 0.265 4.393 4.120 0.015 0.000 0.284 182 V C -0.049 176.068 176.094 0.039 0.000 1.047 182 V CA -0.735 61.439 62.300 -0.209 0.000 0.952 182 V CB 1.416 33.102 31.823 -0.228 0.000 0.988 182 V HN 0.533 nan 8.190 nan 0.000 0.469 183 L N 6.446 127.958 121.223 0.482 0.000 2.316 183 L HA 0.590 4.939 4.340 0.015 0.000 0.280 183 L C -0.783 176.382 176.870 0.491 0.000 1.006 183 L CA -0.215 54.904 54.840 0.465 0.000 0.836 183 L CB 1.165 43.474 42.059 0.417 0.000 1.221 183 L HN 0.390 nan 8.230 nan 0.000 0.418 184 L N 1.864 123.225 121.223 0.230 0.000 2.346 184 L HA 0.467 4.816 4.340 0.015 0.000 0.276 184 L C 0.476 177.019 176.870 -0.544 0.000 1.006 184 L CA -0.433 54.385 54.840 -0.037 0.000 0.817 184 L CB 2.126 44.143 42.059 -0.069 0.000 1.272 184 L HN 0.535 nan 8.230 nan 0.000 0.421 185 S N 1.049 116.151 115.700 -0.997 0.000 2.562 185 S HA 0.306 4.785 4.470 0.015 0.000 0.281 185 S C 0.840 175.143 174.600 -0.494 0.000 1.333 185 S CA -0.001 57.503 58.200 -1.161 0.000 1.052 185 S CB 0.926 63.601 63.200 -0.875 0.000 0.884 185 S HN 0.813 nan 8.310 nan 0.000 0.506 186 G N 2.269 110.855 108.800 -0.356 0.000 3.690 186 G HA2 0.269 4.238 3.960 0.015 0.000 0.283 186 G HA3 0.269 4.238 3.960 0.015 0.000 0.283 186 G C -0.571 174.245 174.900 -0.140 0.000 1.057 186 G CA -0.320 44.674 45.100 -0.177 0.000 0.821 186 G HN 0.697 nan 8.290 nan 0.000 0.526 187 D N -0.451 119.833 120.400 -0.194 0.000 2.336 187 D HA 0.196 4.845 4.640 0.015 0.000 0.248 187 D C 0.658 176.842 176.300 -0.194 0.000 1.326 187 D CA -0.520 53.373 54.000 -0.179 0.000 0.973 187 D CB 0.993 41.703 40.800 -0.150 0.000 1.255 187 D HN -0.136 nan 8.370 nan 0.000 0.558 188 D N 2.380 122.672 120.400 -0.180 0.000 2.116 188 D HA -0.215 4.434 4.640 0.015 0.000 0.193 188 D C 1.786 177.751 176.300 -0.558 0.000 0.998 188 D CA 1.425 55.223 54.000 -0.336 0.000 0.836 188 D CB 0.148 40.853 40.800 -0.158 0.000 0.951 188 D HN 0.555 nan 8.370 nan 0.000 0.449 189 A N 0.613 123.254 122.820 -0.299 0.000 2.070 189 A HA -0.114 4.215 4.320 0.015 0.000 0.220 189 A C 2.081 179.611 177.584 -0.089 0.000 1.159 189 A CA 1.835 53.783 52.037 -0.148 0.000 0.656 189 A CB -0.130 18.861 19.000 -0.016 0.000 0.800 189 A HN 0.303 nan 8.150 nan 0.000 0.453 190 S N -2.092 113.552 115.700 -0.094 0.000 2.629 190 S HA 0.549 5.028 4.470 0.015 0.000 0.236 190 S C 1.501 176.117 174.600 0.028 0.000 1.010 190 S CA 0.568 58.761 58.200 -0.013 0.000 0.981 190 S CB 0.205 63.414 63.200 0.016 0.000 0.919 190 S HN 0.653 nan 8.310 nan 0.000 0.514 191 A N 1.956 124.748 122.820 -0.046 0.000 1.930 191 A HA 0.134 4.463 4.320 0.015 0.000 0.217 191 A C 2.042 179.697 177.584 0.119 0.000 1.175 191 A CA 1.309 53.343 52.037 -0.005 0.000 0.627 191 A CB -0.696 18.244 19.000 -0.101 0.000 0.815 191 A HN 0.518 nan 8.150 nan 0.000 0.443 192 L N 0.190 121.472 121.223 0.097 0.000 2.046 192 L HA -0.141 4.207 4.340 0.015 0.000 0.208 192 L C 1.621 178.573 176.870 0.137 0.000 1.077 192 L CA 2.419 57.351 54.840 0.154 0.000 0.747 192 L CB -0.762 41.394 42.059 0.161 0.000 0.896 192 L HN 0.322 nan 8.230 nan 0.000 0.432 193 D N -0.829 119.626 120.400 0.091 0.000 2.104 193 D HA -0.263 4.386 4.640 0.015 0.000 0.194 193 D C 2.065 178.389 176.300 0.040 0.000 0.994 193 D CA 1.592 55.610 54.000 0.031 0.000 0.830 193 D CB -0.468 40.349 40.800 0.028 0.000 0.959 193 D HN 0.365 nan 8.370 nan 0.000 0.452 194 F N 0.917 120.846 119.950 -0.036 0.000 2.087 194 F HA -0.277 4.259 4.527 0.015 0.000 0.299 194 F C 2.455 178.235 175.800 -0.033 0.000 1.100 194 F CA 1.637 59.618 58.000 -0.032 0.000 1.226 194 F CB -0.187 38.802 39.000 -0.019 0.000 0.983 194 F HN -0.097 nan 8.300 nan 0.000 0.479 195 M N -0.681 119.070 119.600 0.251 0.000 2.132 195 M HA -0.251 4.238 4.480 0.015 0.000 0.263 195 M C 2.324 178.671 176.300 0.079 0.000 1.065 195 M CA 1.826 57.241 55.300 0.193 0.000 1.122 195 M CB -0.633 32.133 32.600 0.276 0.000 1.365 195 M HN 0.253 nan 8.290 nan 0.000 0.411 196 Q N 0.751 120.510 119.800 -0.069 0.000 2.226 196 Q HA -0.144 4.205 4.340 0.015 0.000 0.204 196 Q C 1.682 177.449 176.000 -0.388 0.000 0.975 196 Q CA 1.094 56.562 55.803 -0.558 0.000 0.866 196 Q CB -0.041 28.222 28.738 -0.792 0.000 0.915 196 Q HN 0.514 nan 8.270 nan 0.000 0.440 197 L N -1.489 119.576 121.223 -0.263 0.000 2.554 197 L HA 0.105 4.454 4.340 0.015 0.000 0.226 197 L C 1.209 177.935 176.870 -0.239 0.000 1.137 197 L CA 0.698 55.388 54.840 -0.250 0.000 0.863 197 L CB 0.373 42.270 42.059 -0.269 0.000 0.985 197 L HN 0.493 nan 8.230 nan 0.000 0.451 198 G N -1.245 107.421 108.800 -0.223 0.000 2.227 198 G HA2 -0.161 3.808 3.960 0.015 0.000 0.168 198 G HA3 -0.161 3.808 3.960 0.015 0.000 0.168 198 G C 0.543 175.217 174.900 -0.377 0.000 1.006 198 G CA -0.452 44.507 45.100 -0.235 0.000 0.684 198 G HN 0.432 nan 8.290 nan 0.000 0.489 199 G N -0.873 107.722 108.800 -0.342 0.000 2.594 199 G HA2 0.458 4.427 3.960 0.015 0.000 0.243 199 G HA3 0.458 4.427 3.960 0.015 0.000 0.243 199 G C 0.302 175.143 174.900 -0.099 0.000 1.229 199 G CA 0.202 45.205 45.100 -0.161 0.000 0.843 199 G HN 0.461 nan 8.290 nan 0.000 0.578 200 H N -0.545 118.661 119.070 0.227 0.000 2.705 200 H HA 0.415 4.979 4.556 0.014 0.000 0.269 200 H C 1.248 176.653 175.328 0.129 0.000 0.998 200 H CA 0.570 56.707 56.048 0.148 0.000 1.193 200 H CB 1.012 30.843 29.762 0.115 0.000 1.485 200 H HN 0.882 nan 8.280 nan 0.000 0.521 201 G N -0.407 108.542 108.800 0.248 0.000 2.367 201 G HA2 0.263 4.232 3.960 0.015 0.000 0.272 201 G HA3 0.263 4.232 3.960 0.015 0.000 0.272 201 G C -1.942 172.988 174.900 0.050 0.000 1.271 201 G CA -0.113 45.071 45.100 0.140 0.000 0.893 201 G HN 0.105 nan 8.290 nan 0.000 0.485 202 V N 0.201 120.112 119.914 -0.006 0.000 2.760 202 V HA 0.696 4.825 4.120 0.015 0.000 0.309 202 V C -0.870 175.177 176.094 -0.079 0.000 1.077 202 V CA -0.902 61.346 62.300 -0.088 0.000 0.910 202 V CB 1.631 33.414 31.823 -0.066 0.000 1.008 202 V HN 0.718 nan 8.190 nan 0.000 0.424 203 I N 5.739 126.233 120.570 -0.127 0.000 2.291 203 I HA 0.394 4.573 4.170 0.015 0.000 0.292 203 I C 0.318 176.381 176.117 -0.091 0.000 1.064 203 I CA 0.356 61.584 61.300 -0.120 0.000 1.269 203 I CB 1.393 39.281 38.000 -0.187 0.000 1.418 203 I HN 0.624 nan 8.210 nan 0.000 0.485 204 S N 4.657 120.332 115.700 -0.042 0.000 2.501 204 S HA 0.452 4.931 4.470 0.015 0.000 0.301 204 S C 0.696 175.329 174.600 0.055 0.000 1.096 204 S CA -0.707 57.503 58.200 0.016 0.000 1.063 204 S CB 1.874 65.100 63.200 0.043 0.000 1.042 204 S HN 0.353 nan 8.310 nan 0.000 0.494 205 V N 4.171 124.157 119.914 0.120 0.000 2.500 205 V HA -0.024 4.105 4.120 0.015 0.000 0.243 205 V C 2.483 178.647 176.094 0.117 0.000 1.039 205 V CA 1.817 64.186 62.300 0.115 0.000 1.053 205 V CB -1.088 30.826 31.823 0.153 0.000 0.695 205 V HN 0.951 nan 8.190 nan 0.000 0.463 206 T N 1.273 115.936 114.554 0.181 0.000 2.737 206 T HA -0.238 4.121 4.350 0.015 0.000 0.269 206 T C 1.998 176.799 174.700 0.168 0.000 1.040 206 T CA 1.730 63.947 62.100 0.195 0.000 1.142 206 T CB -0.453 68.629 68.868 0.356 0.000 0.861 206 T HN 0.552 nan 8.240 nan 0.000 0.456 207 A N 1.989 124.909 122.820 0.167 0.000 2.125 207 A HA -0.143 4.186 4.320 0.015 0.000 0.219 207 A C 2.215 179.983 177.584 0.307 0.000 1.156 207 A CA 1.102 53.252 52.037 0.189 0.000 0.671 207 A CB -0.568 18.506 19.000 0.123 0.000 0.794 207 A HN 0.453 nan 8.150 nan 0.000 0.459 208 N N -0.054 118.793 118.700 0.245 0.000 2.149 208 N HA -0.147 4.601 4.740 0.015 0.000 0.188 208 N C 1.555 177.215 175.510 0.249 0.000 1.019 208 N CA 2.195 55.415 53.050 0.285 0.000 0.857 208 N CB -0.015 38.556 38.487 0.140 0.000 0.997 208 N HN 0.609 nan 8.380 nan 0.000 0.426 209 V N -4.211 115.807 119.914 0.174 0.000 3.604 209 V HA 0.577 4.706 4.120 0.015 0.000 0.277 209 V C 0.707 176.895 176.094 0.157 0.000 1.399 209 V CA 0.245 62.598 62.300 0.090 0.000 1.034 209 V CB 0.551 32.384 31.823 0.017 0.000 0.824 209 V HN 0.082 nan 8.190 nan 0.000 0.439 210 A N 0.167 123.102 122.820 0.191 0.000 3.129 210 A HA 0.872 5.200 4.320 0.015 0.000 0.282 210 A C 1.438 179.106 177.584 0.140 0.000 0.948 210 A CA 0.451 52.578 52.037 0.150 0.000 1.027 210 A CB 0.310 19.363 19.000 0.087 0.000 1.123 210 A HN 0.741 nan 8.150 nan 0.000 0.485 211 A N 0.084 122.999 122.820 0.159 0.000 1.940 211 A HA -0.131 4.198 4.320 0.015 0.000 0.219 211 A C 2.275 179.837 177.584 -0.037 0.000 1.176 211 A CA 2.074 54.120 52.037 0.015 0.000 0.631 211 A CB -0.402 18.405 19.000 -0.322 0.000 0.814 211 A HN 0.593 nan 8.150 nan 0.000 0.446 212 R N -0.199 120.268 120.500 -0.055 0.000 2.061 212 R HA -0.103 4.246 4.340 0.015 0.000 0.230 212 R C 1.908 178.210 176.300 0.002 0.000 1.140 212 R CA 1.780 57.855 56.100 -0.043 0.000 0.940 212 R CB -1.436 28.844 30.300 -0.034 0.000 0.839 212 R HN 0.744 nan 8.270 nan 0.000 0.429 213 D N 0.003 120.419 120.400 0.026 0.000 2.158 213 D HA -0.150 4.499 4.640 0.015 0.000 0.197 213 D C 1.998 178.330 176.300 0.055 0.000 0.995 213 D CA 1.648 55.672 54.000 0.038 0.000 0.846 213 D CB -0.147 40.679 40.800 0.044 0.000 0.941 213 D HN 0.277 nan 8.370 nan 0.000 0.456 214 M N 0.509 120.150 119.600 0.068 0.000 2.132 214 M HA -0.065 4.424 4.480 0.015 0.000 0.263 214 M C 2.372 178.708 176.300 0.060 0.000 1.065 214 M CA 0.686 56.038 55.300 0.087 0.000 1.122 214 M CB -0.948 31.716 32.600 0.106 0.000 1.365 214 M HN -0.061 nan 8.290 nan 0.000 0.411 215 A N -0.413 122.427 122.820 0.034 0.000 1.898 215 A HA -0.214 4.114 4.320 0.015 0.000 0.216 215 A C 2.094 179.689 177.584 0.018 0.000 1.181 215 A CA 1.887 53.934 52.037 0.017 0.000 0.620 215 A CB -0.685 18.311 19.000 -0.007 0.000 0.819 215 A HN 0.477 nan 8.150 nan 0.000 0.442 216 Q N -0.330 119.480 119.800 0.017 0.000 2.050 216 Q HA -0.174 4.175 4.340 0.015 0.000 0.202 216 Q C 2.076 178.093 176.000 0.028 0.000 0.980 216 Q CA 2.320 58.133 55.803 0.016 0.000 0.840 216 Q CB -0.454 28.290 28.738 0.011 0.000 0.898 216 Q HN 0.642 nan 8.270 nan 0.000 0.424 217 M N -0.868 118.760 119.600 0.047 0.000 2.106 217 M HA -0.225 4.264 4.480 0.015 0.000 0.259 217 M C 1.778 178.115 176.300 0.061 0.000 1.068 217 M CA 1.954 57.292 55.300 0.065 0.000 1.100 217 M CB -0.221 32.438 32.600 0.098 0.000 1.351 217 M HN 0.439 nan 8.290 nan 0.000 0.404 218 C N 0.078 119.413 119.300 0.058 0.000 2.446 218 C HA -0.057 4.412 4.460 0.015 0.000 0.279 218 C C 2.633 177.640 174.990 0.029 0.000 1.366 218 C CA 0.674 59.726 59.018 0.057 0.000 1.763 218 C CB -1.003 26.771 27.740 0.058 0.000 1.929 218 C HN 0.577 nan 8.230 nan 0.000 0.509 219 K N 0.968 121.379 120.400 0.018 0.000 2.001 219 K HA -0.078 4.250 4.320 0.015 0.000 0.208 219 K C 1.957 178.550 176.600 -0.011 0.000 1.048 219 K CA 1.216 57.506 56.287 0.006 0.000 0.932 219 K CB -0.284 32.220 32.500 0.008 0.000 0.715 219 K HN 0.422 nan 8.250 nan 0.000 0.437 220 L N 0.755 121.976 121.223 -0.003 0.000 1.997 220 L HA -0.280 4.069 4.340 0.015 0.000 0.216 220 L C 2.661 179.416 176.870 -0.193 0.000 1.074 220 L CA 1.612 56.445 54.840 -0.011 0.000 0.763 220 L CB -0.698 41.366 42.059 0.009 0.000 0.890 220 L HN 0.311 nan 8.230 nan 0.000 0.434 221 A N -0.058 122.648 122.820 -0.190 0.000 1.873 221 A HA -0.270 4.059 4.320 0.015 0.000 0.218 221 A C 2.514 179.897 177.584 -0.336 0.000 1.193 221 A CA 2.216 54.051 52.037 -0.335 0.000 0.629 221 A CB -0.971 18.062 19.000 0.056 0.000 0.826 221 A HN 0.454 nan 8.150 nan 0.000 0.447 222 A N -0.528 122.223 122.820 -0.115 0.000 1.978 222 A HA -0.169 4.160 4.320 0.015 0.000 0.220 222 A C 1.819 179.325 177.584 -0.131 0.000 1.170 222 A CA 1.718 53.721 52.037 -0.057 0.000 0.636 222 A CB -0.483 18.519 19.000 0.002 0.000 0.810 222 A HN 0.672 nan 8.150 nan 0.000 0.448 223 E N -1.756 118.324 120.200 -0.200 0.000 2.478 223 E HA 0.268 4.627 4.350 0.015 0.000 0.194 223 E C 1.093 177.372 176.600 -0.535 0.000 1.045 223 E CA 0.286 56.534 56.400 -0.254 0.000 0.868 223 E CB -0.051 29.587 29.700 -0.103 0.000 0.885 223 E HN 0.740 nan 8.360 nan 0.000 0.505 224 G N 1.641 110.039 108.800 -0.669 0.000 2.143 224 G HA2 -0.283 3.686 3.960 0.015 0.000 0.249 224 G HA3 -0.283 3.686 3.960 0.015 0.000 0.249 224 G C -0.251 174.114 174.900 -0.892 0.000 0.981 224 G CA -0.007 44.590 45.100 -0.838 0.000 0.665 224 G HN 0.456 nan 8.290 nan 0.000 0.528 225 H N -0.124 118.619 119.070 -0.545 0.000 2.745 225 H HA 0.478 5.040 4.556 0.011 0.000 0.235 225 H C 1.195 176.374 175.328 -0.250 0.000 1.815 225 H CA -0.591 55.292 56.048 -0.274 0.000 1.321 225 H CB -0.157 29.514 29.762 -0.151 0.000 1.716 225 H HN 0.278 nan 8.280 nan 0.000 0.546 226 F N 0.734 120.736 119.950 0.086 0.000 2.206 226 F HA -0.076 4.456 4.527 0.008 0.000 0.298 226 F C 2.465 178.307 175.800 0.070 0.000 1.090 226 F CA 0.854 58.892 58.000 0.064 0.000 1.323 226 F CB -0.334 38.686 39.000 0.034 0.000 1.028 226 F HN 0.549 nan 8.300 nan 0.000 0.492 227 A N -0.004 122.952 122.820 0.227 0.000 1.908 227 A HA -0.221 4.108 4.320 0.015 0.000 0.218 227 A C 2.143 179.794 177.584 0.112 0.000 1.181 227 A CA 2.067 54.192 52.037 0.147 0.000 0.627 227 A CB -1.092 17.977 19.000 0.115 0.000 0.818 227 A HN 0.293 nan 8.150 nan 0.000 0.445 228 E N -0.320 119.938 120.200 0.098 0.000 2.031 228 E HA -0.097 4.262 4.350 0.015 0.000 0.193 228 E C 2.388 179.029 176.600 0.068 0.000 0.994 228 E CA 1.648 58.084 56.400 0.059 0.000 0.800 228 E CB -0.901 28.815 29.700 0.026 0.000 0.752 228 E HN 0.856 nan 8.360 nan 0.000 0.447 229 A N 0.758 123.627 122.820 0.082 0.000 1.927 229 A HA -0.248 4.081 4.320 0.015 0.000 0.220 229 A C 2.404 180.061 177.584 0.121 0.000 1.185 229 A CA 2.261 54.355 52.037 0.096 0.000 0.639 229 A CB -0.822 18.243 19.000 0.108 0.000 0.820 229 A HN 0.440 nan 8.150 nan 0.000 0.451 230 R N -0.916 119.667 120.500 0.138 0.000 2.120 230 R HA -0.063 4.285 4.340 0.015 0.000 0.234 230 R C 1.953 178.315 176.300 0.103 0.000 1.123 230 R CA 1.280 57.458 56.100 0.130 0.000 0.975 230 R CB -0.369 30.009 30.300 0.131 0.000 0.866 230 R HN 0.371 nan 8.270 nan 0.000 0.446 231 V N 0.896 120.860 119.914 0.084 0.000 2.392 231 V HA -0.265 3.864 4.120 0.015 0.000 0.249 231 V C 2.075 178.211 176.094 0.071 0.000 1.059 231 V CA 1.744 64.085 62.300 0.068 0.000 1.051 231 V CB -0.282 31.569 31.823 0.047 0.000 0.658 231 V HN 0.332 nan 8.190 nan 0.000 0.455 232 I N -0.196 120.418 120.570 0.074 0.000 2.286 232 I HA -0.207 3.972 4.170 0.015 0.000 0.245 232 I C 2.438 178.607 176.117 0.087 0.000 1.104 232 I CA 1.557 62.900 61.300 0.071 0.000 1.397 232 I CB -0.605 37.436 38.000 0.069 0.000 1.072 232 I HN 0.387 nan 8.210 nan 0.000 0.417 233 N N 0.864 119.637 118.700 0.120 0.000 2.061 233 N HA -0.271 4.478 4.740 0.015 0.000 0.193 233 N C 1.942 177.525 175.510 0.121 0.000 1.030 233 N CA 1.652 54.799 53.050 0.162 0.000 0.856 233 N CB 0.024 38.624 38.487 0.189 0.000 1.023 233 N HN 0.409 nan 8.380 nan 0.000 0.424 234 Q N 0.365 120.233 119.800 0.113 0.000 2.135 234 Q HA -0.147 4.202 4.340 0.015 0.000 0.204 234 Q C 2.163 178.264 176.000 0.169 0.000 0.981 234 Q CA 1.354 57.229 55.803 0.120 0.000 0.856 234 Q CB -0.075 28.733 28.738 0.117 0.000 0.902 234 Q HN 0.304 nan 8.270 nan 0.000 0.425 235 R N 0.123 120.711 120.500 0.147 0.000 2.092 235 R HA -0.079 4.270 4.340 0.015 0.000 0.231 235 R C 1.502 177.895 176.300 0.155 0.000 1.119 235 R CA 0.989 57.205 56.100 0.193 0.000 0.970 235 R CB 0.072 30.424 30.300 0.085 0.000 0.864 235 R HN 0.254 nan 8.270 nan 0.000 0.440 236 L N -0.022 121.185 121.223 -0.026 0.000 2.585 236 L HA 0.086 4.435 4.340 0.015 0.000 0.226 236 L C 2.016 178.623 176.870 -0.440 0.000 1.113 236 L CA -0.271 54.413 54.840 -0.260 0.000 0.876 236 L CB 0.022 41.822 42.059 -0.432 0.000 1.072 236 L HN 0.225 nan 8.230 nan 0.000 0.468 237 M N 1.359 120.839 119.600 -0.201 0.000 2.132 237 M HA -0.025 4.464 4.480 0.015 0.000 0.263 237 M C -0.851 175.411 176.300 -0.062 0.000 1.065 237 M CA 1.978 57.251 55.300 -0.046 0.000 1.122 237 M CB -0.968 31.658 32.600 0.043 0.000 1.365 237 M HN -0.091 nan 8.290 nan 0.000 0.411 238 P HA -0.117 nan 4.420 nan 0.000 0.218 238 P C 1.577 178.850 177.300 -0.046 0.000 1.149 238 P CA 0.956 63.967 63.100 -0.149 0.000 0.817 238 P CB -0.143 31.369 31.700 -0.313 0.000 0.785 239 L N -1.350 119.834 121.223 -0.066 0.000 2.109 239 L HA -0.109 4.240 4.340 0.015 0.000 0.207 239 L C 2.303 179.242 176.870 0.116 0.000 1.086 239 L CA 1.807 56.646 54.840 -0.003 0.000 0.760 239 L CB -1.573 40.458 42.059 -0.047 0.000 0.910 239 L HN 0.100 nan 8.230 nan 0.000 0.437 240 H N -1.154 117.978 119.070 0.102 0.000 2.390 240 H HA -0.168 4.396 4.556 0.014 0.000 0.298 240 H C 1.845 177.321 175.328 0.246 0.000 1.106 240 H CA 1.706 57.855 56.048 0.168 0.000 1.297 240 H CB 0.148 29.974 29.762 0.106 0.000 1.375 240 H HN 0.511 nan 8.280 nan 0.000 0.509 241 N N -0.083 118.787 118.700 0.285 0.000 2.197 241 N HA -0.080 4.669 4.740 0.015 0.000 0.184 241 N C 1.456 177.110 175.510 0.240 0.000 1.030 241 N CA 0.484 53.673 53.050 0.231 0.000 0.851 241 N CB 0.272 38.831 38.487 0.119 0.000 1.003 241 N HN 0.040 nan 8.380 nan 0.000 0.430 242 K N 1.064 121.546 120.400 0.135 0.000 2.432 242 K HA 0.105 4.434 4.320 0.015 0.000 0.196 242 K C 1.429 178.046 176.600 0.028 0.000 1.038 242 K CA 0.305 56.637 56.287 0.075 0.000 0.986 242 K CB -0.281 32.238 32.500 0.032 0.000 0.782 242 K HN 0.287 nan 8.250 nan 0.000 0.485 243 L N -0.184 121.034 121.223 -0.008 0.000 2.549 243 L HA -0.032 4.317 4.340 0.015 0.000 0.229 243 L C 0.522 177.031 176.870 -0.601 0.000 1.158 243 L CA 0.720 55.398 54.840 -0.270 0.000 0.842 243 L CB -0.245 41.609 42.059 -0.341 0.000 0.952 243 L HN 0.021 nan 8.230 nan 0.000 0.452 244 F N -2.989 116.986 119.950 0.042 0.000 2.735 244 F HA 0.133 4.669 4.527 0.014 0.000 0.304 244 F C 1.458 177.268 175.800 0.018 0.000 1.119 244 F CA -0.116 57.903 58.000 0.031 0.000 1.280 244 F CB 0.017 39.036 39.000 0.032 0.000 0.994 244 F HN -0.280 nan 8.300 nan 0.000 0.520 245 V N -0.029 119.938 119.914 0.087 0.000 2.427 245 V HA -0.111 4.018 4.120 0.015 0.000 0.248 245 V C 0.899 177.011 176.094 0.031 0.000 1.051 245 V CA 1.895 64.226 62.300 0.051 0.000 1.048 245 V CB -0.019 31.807 31.823 0.005 0.000 0.666 245 V HN 0.289 nan 8.190 nan 0.000 0.456 246 E N -0.451 119.756 120.200 0.011 0.000 2.339 246 E HA 0.402 4.761 4.350 0.015 0.000 0.262 246 E C -2.705 173.914 176.600 0.030 0.000 0.934 246 E CA -2.524 53.883 56.400 0.010 0.000 0.802 246 E CB 1.433 31.119 29.700 -0.023 0.000 1.275 246 E HN 0.091 nan 8.360 nan 0.000 0.427 247 P HA -0.097 nan 4.420 nan 0.000 0.262 247 P C -0.651 176.669 177.300 0.033 0.000 1.199 247 P CA 0.306 63.444 63.100 0.064 0.000 0.763 247 P CB 0.195 31.923 31.700 0.047 0.000 0.790 248 N N 5.038 123.774 118.700 0.059 0.000 2.356 248 N HA -0.039 4.710 4.740 0.015 0.000 0.252 248 N C -1.485 174.039 175.510 0.023 0.000 1.241 248 N CA -0.851 52.191 53.050 -0.013 0.000 0.861 248 N CB 0.481 39.027 38.487 0.098 0.000 1.075 248 N HN 0.268 nan 8.380 nan 0.000 0.461 249 P HA 0.160 nan 4.420 nan 0.000 0.249 249 P C 0.953 178.240 177.300 -0.021 0.000 1.583 249 P CA 0.011 63.091 63.100 -0.033 0.000 0.988 249 P CB 0.039 31.732 31.700 -0.012 0.000 1.530 250 I N 1.205 121.767 120.570 -0.014 0.000 2.142 250 I HA -0.144 4.035 4.170 0.015 0.000 0.240 250 I C -0.543 175.590 176.117 0.028 0.000 1.078 250 I CA 1.616 62.922 61.300 0.010 0.000 1.343 250 I CB -2.003 35.998 38.000 0.001 0.000 1.046 250 I HN 0.059 nan 8.210 nan 0.000 0.405 251 P HA -0.138 nan 4.420 nan 0.000 0.216 251 P C 1.980 179.321 177.300 0.069 0.000 1.153 251 P CA 1.084 64.195 63.100 0.017 0.000 0.848 251 P CB 0.030 31.687 31.700 -0.072 0.000 0.787 252 V N -0.197 119.703 119.914 -0.023 0.000 2.548 252 V HA -0.180 3.949 4.120 0.015 0.000 0.249 252 V C 2.078 178.181 176.094 0.015 0.000 1.055 252 V CA 1.786 64.078 62.300 -0.014 0.000 1.065 252 V CB -0.800 30.985 31.823 -0.063 0.000 0.681 252 V HN 0.035 nan 8.190 nan 0.000 0.462 253 K N -1.316 119.104 120.400 0.032 0.000 2.057 253 K HA -0.214 4.115 4.320 0.015 0.000 0.206 253 K C 1.844 178.468 176.600 0.040 0.000 1.050 253 K CA 1.888 58.190 56.287 0.025 0.000 0.935 253 K CB -0.322 32.198 32.500 0.033 0.000 0.715 253 K HN 0.688 nan 8.250 nan 0.000 0.439 254 W N 1.479 122.750 121.300 -0.049 0.000 2.363 254 W HA -0.172 4.497 4.660 0.014 0.000 0.296 254 W C 1.988 178.479 176.519 -0.046 0.000 1.212 254 W CA 1.852 59.171 57.345 -0.043 0.000 1.260 254 W CB -0.125 29.311 29.460 -0.040 0.000 1.131 254 W HN 0.051 nan 8.180 nan 0.000 0.530 255 A N -0.651 122.150 122.820 -0.031 0.000 1.897 255 A HA -0.168 4.160 4.320 0.015 0.000 0.215 255 A C 1.981 179.393 177.584 -0.286 0.000 1.181 255 A CA 1.694 53.627 52.037 -0.173 0.000 0.620 255 A CB -1.431 17.594 19.000 0.042 0.000 0.821 255 A HN 0.363 nan 8.150 nan 0.000 0.443 256 C N -0.428 118.753 119.300 -0.199 0.000 2.413 256 C HA -0.115 4.354 4.460 0.015 0.000 0.276 256 C C 2.717 177.544 174.990 -0.271 0.000 1.236 256 C CA 1.458 60.349 59.018 -0.211 0.000 1.735 256 C CB -0.980 26.675 27.740 -0.141 0.000 2.031 256 C HN 0.728 nan 8.230 nan 0.000 0.474 257 K N 0.936 121.154 120.400 -0.304 0.000 2.063 257 K HA -0.238 4.091 4.320 0.015 0.000 0.208 257 K C 1.990 178.345 176.600 -0.408 0.000 1.048 257 K CA 2.094 58.189 56.287 -0.320 0.000 0.928 257 K CB -0.251 32.056 32.500 -0.322 0.000 0.713 257 K HN 0.425 nan 8.250 nan 0.000 0.442 258 E N 0.900 120.718 120.200 -0.637 0.000 2.110 258 E HA -0.123 4.236 4.350 0.015 0.000 0.193 258 E C 1.691 178.072 176.600 -0.364 0.000 0.988 258 E CA 1.119 57.134 56.400 -0.641 0.000 0.804 258 E CB -0.108 28.939 29.700 -1.087 0.000 0.745 258 E HN 0.382 nan 8.360 nan 0.000 0.458 259 L N -0.821 120.210 121.223 -0.320 0.000 2.599 259 L HA 0.172 4.521 4.340 0.015 0.000 0.230 259 L C 1.383 178.122 176.870 -0.217 0.000 1.141 259 L CA 0.441 55.140 54.840 -0.235 0.000 0.877 259 L CB -0.337 41.582 42.059 -0.234 0.000 1.009 259 L HN 0.478 nan 8.230 nan 0.000 0.447 260 G N 0.067 108.735 108.800 -0.219 0.000 2.155 260 G HA2 -0.312 3.657 3.960 0.015 0.000 0.257 260 G HA3 -0.312 3.657 3.960 0.015 0.000 0.257 260 G C 0.838 175.627 174.900 -0.184 0.000 0.983 260 G CA 0.431 45.425 45.100 -0.176 0.000 0.676 260 G HN 0.364 nan 8.290 nan 0.000 0.528 261 L N -0.541 120.543 121.223 -0.232 0.000 2.240 261 L HA 0.290 4.639 4.340 0.015 0.000 0.211 261 L C 1.523 178.287 176.870 -0.176 0.000 1.106 261 L CA 1.360 56.045 54.840 -0.258 0.000 0.793 261 L CB 0.046 41.879 42.059 -0.377 0.000 0.927 261 L HN 0.532 nan 8.230 nan 0.000 0.446 262 V N -5.971 113.851 119.914 -0.153 0.000 3.078 262 V HA 0.677 4.806 4.120 0.015 0.000 0.311 262 V C 0.617 176.650 176.094 -0.101 0.000 1.138 262 V CA -0.401 61.835 62.300 -0.107 0.000 1.007 262 V CB 1.506 33.276 31.823 -0.088 0.000 1.045 262 V HN -0.097 nan 8.190 nan 0.000 0.432 263 A N 1.818 124.595 122.820 -0.071 0.000 1.929 263 A HA 0.339 4.668 4.320 0.015 0.000 0.216 263 A C 1.307 178.857 177.584 -0.057 0.000 1.176 263 A CA 1.800 53.801 52.037 -0.060 0.000 0.628 263 A CB -0.477 18.499 19.000 -0.040 0.000 0.816 263 A HN 1.906 nan 8.150 nan 0.000 0.444 264 T N -2.612 111.913 114.554 -0.048 0.000 2.900 264 T HA 0.439 4.798 4.350 0.015 0.000 0.303 264 T C -0.790 173.893 174.700 -0.028 0.000 1.142 264 T CA 0.054 62.134 62.100 -0.032 0.000 1.007 264 T CB 1.886 70.747 68.868 -0.012 0.000 1.156 264 T HN 0.165 nan 8.240 nan 0.000 0.490 265 D N 0.856 121.253 120.400 -0.005 0.000 2.358 265 D HA 0.141 4.790 4.640 0.015 0.000 0.224 265 D C 0.299 176.622 176.300 0.040 0.000 1.123 265 D CA -0.245 53.769 54.000 0.024 0.000 0.833 265 D CB -0.484 40.364 40.800 0.080 0.000 0.946 265 D HN 0.541 nan 8.370 nan 0.000 0.505 266 T N 0.901 115.469 114.554 0.024 0.000 2.946 266 T HA 0.328 4.687 4.350 0.015 0.000 0.311 266 T C 0.312 175.023 174.700 0.018 0.000 1.063 266 T CA 0.141 62.254 62.100 0.022 0.000 1.139 266 T CB 0.675 69.551 68.868 0.014 0.000 0.994 266 T HN 0.087 nan 8.240 nan 0.000 0.547 267 L N 1.844 123.078 121.223 0.018 0.000 2.277 267 L HA 0.637 4.986 4.340 0.015 0.000 0.254 267 L C 0.219 177.095 176.870 0.010 0.000 1.044 267 L CA -1.224 53.624 54.840 0.013 0.000 0.842 267 L CB 1.489 43.557 42.059 0.015 0.000 1.422 267 L HN 0.387 nan 8.230 nan 0.000 0.422 268 R N 0.347 120.851 120.500 0.007 0.000 2.407 268 R HA 0.602 4.951 4.340 0.015 0.000 0.303 268 R C -1.046 175.256 176.300 0.004 0.000 0.981 268 R CA -0.835 55.268 56.100 0.006 0.000 0.905 268 R CB 1.180 31.483 30.300 0.005 0.000 1.099 268 R HN 0.415 nan 8.270 nan 0.000 0.459 269 L N 4.453 125.678 121.223 0.004 0.000 2.559 269 L HA 0.012 4.361 4.340 0.015 0.000 0.282 269 L C -1.047 175.822 176.870 -0.002 0.000 1.232 269 L CA -0.792 54.049 54.840 0.002 0.000 0.885 269 L CB 0.386 42.446 42.059 0.001 0.000 1.131 269 L HN 0.503 nan 8.230 nan 0.000 0.498 270 P HA 0.058 nan 4.420 nan 0.000 0.257 270 P C -0.105 177.196 177.300 0.002 0.000 1.281 270 P CA 0.142 63.242 63.100 -0.000 0.000 0.826 270 P CB 0.336 32.035 31.700 -0.001 0.000 1.237 271 M N 1.011 120.613 119.600 0.003 0.000 2.228 271 M HA 0.182 4.671 4.480 0.015 0.000 0.351 271 M C 0.803 177.106 176.300 0.006 0.000 1.233 271 M CA 0.494 55.798 55.300 0.006 0.000 1.129 271 M CB 0.297 32.901 32.600 0.007 0.000 1.604 271 M HN -0.037 nan 8.290 nan 0.000 0.457 272 T N 1.104 115.661 114.554 0.005 0.000 2.932 272 T HA 0.758 5.116 4.350 0.015 0.000 0.289 272 T C -2.710 171.992 174.700 0.004 0.000 1.039 272 T CA -2.056 60.046 62.100 0.004 0.000 1.024 272 T CB 1.373 70.240 68.868 -0.001 0.000 1.090 272 T HN 0.308 nan 8.240 nan 0.000 0.496 273 P HA 0.216 nan 4.420 nan 0.000 0.267 273 P C 0.088 177.376 177.300 -0.019 0.000 1.200 273 P CA -0.574 62.532 63.100 0.010 0.000 0.772 273 P CB 0.243 31.952 31.700 0.014 0.000 0.855 274 I N 2.092 122.641 120.570 -0.035 0.000 2.845 274 I HA -0.052 4.127 4.170 0.015 0.000 0.296 274 I C 0.858 176.889 176.117 -0.142 0.000 1.216 274 I CA 0.345 61.576 61.300 -0.115 0.000 1.438 274 I CB 0.390 38.256 38.000 -0.223 0.000 1.342 274 I HN 0.451 nan 8.210 nan 0.000 0.577 275 T N 2.449 116.923 114.554 -0.134 0.000 2.900 275 T HA 0.040 4.398 4.350 0.015 0.000 0.307 275 T C 0.986 175.571 174.700 -0.192 0.000 1.065 275 T CA -0.527 61.496 62.100 -0.127 0.000 1.105 275 T CB 0.827 69.639 68.868 -0.093 0.000 0.979 275 T HN 0.622 nan 8.240 nan 0.000 0.544 276 D N 1.186 121.497 120.400 -0.149 0.000 2.133 276 D HA -0.167 4.481 4.640 0.015 0.000 0.192 276 D C 2.194 178.394 176.300 -0.167 0.000 1.001 276 D CA 1.915 55.824 54.000 -0.153 0.000 0.844 276 D CB -0.676 40.071 40.800 -0.089 0.000 0.944 276 D HN 0.676 nan 8.370 nan 0.000 0.447 277 S N -0.346 115.278 115.700 -0.127 0.000 2.382 277 S HA -0.093 4.386 4.470 0.015 0.000 0.228 277 S C 2.073 176.584 174.600 -0.150 0.000 1.027 277 S CA 1.756 59.889 58.200 -0.113 0.000 0.991 277 S CB -0.469 62.686 63.200 -0.076 0.000 0.823 277 S HN 0.337 nan 8.310 nan 0.000 0.469 278 G N 1.115 109.802 108.800 -0.188 0.000 2.402 278 G HA2 -0.153 3.816 3.960 0.015 0.000 0.216 278 G HA3 -0.153 3.816 3.960 0.015 0.000 0.216 278 G C 1.585 176.254 174.900 -0.385 0.000 1.162 278 G CA 0.496 45.459 45.100 -0.228 0.000 0.777 278 G HN 0.508 nan 8.290 nan 0.000 0.539 279 R N 0.087 120.227 120.500 -0.600 0.000 2.094 279 R HA -0.102 4.247 4.340 0.015 0.000 0.239 279 R C 2.595 178.550 176.300 -0.574 0.000 1.137 279 R CA 1.617 57.075 56.100 -1.071 0.000 0.943 279 R CB -0.176 29.575 30.300 -0.916 0.000 0.850 279 R HN 0.240 nan 8.270 nan 0.000 0.433 280 E N -0.243 119.779 120.200 -0.297 0.000 2.077 280 E HA -0.127 4.232 4.350 0.015 0.000 0.193 280 E C 2.084 178.638 176.600 -0.077 0.000 0.989 280 E CA 1.465 57.788 56.400 -0.128 0.000 0.800 280 E CB -0.440 29.208 29.700 -0.087 0.000 0.746 280 E HN 0.319 nan 8.360 nan 0.000 0.452 281 T N 1.298 115.794 114.554 -0.097 0.000 2.652 281 T HA -0.124 4.235 4.350 0.015 0.000 0.267 281 T C 2.110 176.797 174.700 -0.020 0.000 1.039 281 T CA 1.585 63.654 62.100 -0.052 0.000 1.153 281 T CB -0.277 68.555 68.868 -0.061 0.000 0.863 281 T HN -0.018 nan 8.240 nan 0.000 0.428 282 V N 1.620 121.509 119.914 -0.042 0.000 2.453 282 V HA -0.118 4.011 4.120 0.015 0.000 0.247 282 V C 2.566 178.767 176.094 0.178 0.000 1.048 282 V CA 1.838 64.179 62.300 0.069 0.000 1.049 282 V CB -0.639 31.254 31.823 0.117 0.000 0.672 282 V HN 0.425 nan 8.190 nan 0.000 0.457 283 R N 1.044 121.661 120.500 0.196 0.000 2.075 283 R HA -0.121 4.228 4.340 0.015 0.000 0.232 283 R C 2.276 178.658 176.300 0.136 0.000 1.126 283 R CA 1.755 58.008 56.100 0.254 0.000 0.963 283 R CB -0.597 29.881 30.300 0.297 0.000 0.858 283 R HN 0.380 nan 8.270 nan 0.000 0.435 284 A N 1.249 124.122 122.820 0.088 0.000 1.892 284 A HA -0.181 4.147 4.320 0.015 0.000 0.218 284 A C 2.518 180.157 177.584 0.093 0.000 1.188 284 A CA 2.084 54.167 52.037 0.076 0.000 0.631 284 A CB -1.135 17.894 19.000 0.049 0.000 0.822 284 A HN 0.616 nan 8.150 nan 0.000 0.447 285 A N -0.610 122.253 122.820 0.072 0.000 1.933 285 A HA -0.032 4.296 4.320 0.015 0.000 0.218 285 A C 2.178 179.816 177.584 0.090 0.000 1.175 285 A CA 1.548 53.617 52.037 0.055 0.000 0.628 285 A CB -0.599 18.414 19.000 0.021 0.000 0.814 285 A HN 0.489 nan 8.150 nan 0.000 0.444 286 L N -0.782 120.497 121.223 0.095 0.000 2.093 286 L HA -0.176 4.173 4.340 0.015 0.000 0.208 286 L C 2.792 179.709 176.870 0.079 0.000 1.085 286 L CA 1.649 56.537 54.840 0.081 0.000 0.755 286 L CB -0.484 41.622 42.059 0.079 0.000 0.904 286 L HN 0.365 nan 8.230 nan 0.000 0.435 287 K N -1.141 119.312 120.400 0.089 0.000 2.002 287 K HA -0.236 4.093 4.320 0.015 0.000 0.209 287 K C 2.315 178.962 176.600 0.079 0.000 1.048 287 K CA 1.512 57.842 56.287 0.071 0.000 0.930 287 K CB -0.661 31.880 32.500 0.068 0.000 0.714 287 K HN 0.500 nan 8.250 nan 0.000 0.438 288 H N -0.217 118.863 119.070 0.015 0.000 2.387 288 H HA 0.012 4.577 4.556 0.014 0.000 0.299 288 H C 1.761 177.090 175.328 0.002 0.000 1.099 288 H CA 1.887 57.940 56.048 0.009 0.000 1.315 288 H CB -0.295 29.473 29.762 0.010 0.000 1.380 288 H HN 0.376 nan 8.280 nan 0.000 0.513 289 A N -0.377 122.550 122.820 0.179 0.000 2.167 289 A HA 0.207 4.536 4.320 0.015 0.000 0.214 289 A C 1.817 179.428 177.584 0.045 0.000 1.151 289 A CA 1.072 53.175 52.037 0.109 0.000 0.735 289 A CB -0.441 18.599 19.000 0.067 0.000 0.802 289 A HN 0.642 nan 8.150 nan 0.000 0.467 290 G N -1.505 107.312 108.800 0.028 0.000 2.171 290 G HA2 -0.209 3.760 3.960 0.015 0.000 0.238 290 G HA3 -0.209 3.760 3.960 0.015 0.000 0.238 290 G C 0.492 175.398 174.900 0.011 0.000 1.039 290 G CA 0.462 45.566 45.100 0.007 0.000 0.759 290 G HN 0.442 nan 8.290 nan 0.000 0.501 291 L N -1.226 120.007 121.223 0.017 0.000 2.577 291 L HA 0.436 4.784 4.340 0.015 0.000 0.225 291 L C 1.848 178.714 176.870 -0.007 0.000 1.053 291 L CA 0.029 54.874 54.840 0.008 0.000 0.866 291 L CB -0.083 41.984 42.059 0.013 0.000 1.132 291 L HN 0.198 nan 8.230 nan 0.000 0.486 292 L N 0.000 121.225 121.223 0.003 0.000 2.949 292 L HA 0.000 4.349 4.340 0.015 0.000 0.249 292 L CA 0.000 54.840 54.840 0.000 0.000 0.813 292 L CB 0.000 42.071 42.059 0.019 0.000 0.961 292 L HN 0.000 nan 8.230 nan 0.000 0.502