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 1s5t_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFTGSIVAIV TPMDEKGNVC RASLKKLIDY HVASGTSAIV SVGVTGESAT DATA SEQUENCE LNHDEHADVV MMTLDLADGR IPVIAGTGAN ATAEAISLTQ RFNDSGIVGC DATA SEQUENCE LTVTPYYNRP SQEGLYQHFK AIAEHTDLPQ ILYNVPSRTG CDLLPETVGR DATA SEQUENCE LAKVKNIIGI KEATGNLTRV NQIKELVSDD FVLLSGDDAS ALDFMQLGGH DATA SEQUENCE GVISVTANVA ARDMAQMCKL AAEGHFAEAR VINQRLMPLH NKLFVEPNPI DATA SEQUENCE PVKWACKELG LVATDTLRLP MTPITDSGRE TVRAALKHAG LL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.847 176.300 -0.755 0.000 1.140 1 M CA 0.000 54.931 55.300 -0.615 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 F N 2.173 122.082 119.950 -0.068 0.000 2.597 2 F HA 0.737 5.264 4.527 0.000 0.000 0.336 2 F C -0.004 175.758 175.800 -0.063 0.000 1.432 2 F CA -0.584 57.368 58.000 -0.080 0.000 1.120 2 F CB 1.099 40.034 39.000 -0.108 0.000 1.253 2 F HN 0.570 nan 8.300 nan 0.000 0.546 3 T N -0.699 113.891 114.554 0.060 0.000 2.893 3 T HA 0.594 4.944 4.350 0.000 0.000 0.337 3 T C -0.003 174.716 174.700 0.033 0.000 1.587 3 T CA -0.234 61.902 62.100 0.060 0.000 1.066 3 T CB 1.776 70.664 68.868 0.033 0.000 1.414 3 T HN 0.715 nan 8.240 nan 0.000 0.488 4 G N 1.934 110.768 108.800 0.056 0.000 2.553 4 G HA2 -0.133 3.827 3.960 0.000 0.000 0.242 4 G HA3 -0.133 3.827 3.960 0.000 0.000 0.242 4 G C 0.033 174.948 174.900 0.025 0.000 1.277 4 G CA 0.040 45.161 45.100 0.036 0.000 0.910 4 G HN 1.329 nan 8.290 nan 0.000 0.576 5 S N 0.137 115.843 115.700 0.010 0.000 2.400 5 S HA 0.586 5.056 4.470 0.000 0.000 0.295 5 S C 0.366 174.949 174.600 -0.028 0.000 1.113 5 S CA -0.523 57.680 58.200 0.004 0.000 1.064 5 S CB -0.545 62.664 63.200 0.014 0.000 0.990 5 S HN 0.619 nan 8.310 nan 0.000 0.502 6 I N 5.325 125.873 120.570 -0.038 0.000 2.339 6 I HA 0.325 4.495 4.170 0.000 0.000 0.290 6 I C 0.056 176.116 176.117 -0.094 0.000 0.994 6 I CA -0.841 60.415 61.300 -0.074 0.000 1.191 6 I CB 1.746 39.714 38.000 -0.054 0.000 1.343 6 I HN 0.298 nan 8.210 nan 0.000 0.458 7 V N 6.880 126.693 119.914 -0.168 0.000 2.488 7 V HA 0.420 4.540 4.120 0.000 0.000 0.277 7 V C 0.699 176.706 176.094 -0.145 0.000 1.046 7 V CA -0.316 61.876 62.300 -0.180 0.000 0.986 7 V CB 1.358 32.935 31.823 -0.410 0.000 0.989 7 V HN 0.839 nan 8.190 nan 0.000 0.475 8 A N 7.980 130.751 122.820 -0.082 0.000 2.805 8 A HA 0.397 4.717 4.320 0.000 0.000 0.301 8 A C 0.055 177.610 177.584 -0.048 0.000 1.557 8 A CA -0.190 51.804 52.037 -0.071 0.000 1.254 8 A CB -0.466 18.502 19.000 -0.052 0.000 1.114 8 A HN 0.912 nan 8.150 nan 0.000 0.553 9 I N 3.508 124.041 120.570 -0.062 0.000 2.634 9 I HA 0.197 4.367 4.170 0.000 0.000 0.284 9 I C 0.717 176.832 176.117 -0.003 0.000 1.124 9 I CA -0.317 60.972 61.300 -0.018 0.000 1.417 9 I CB 1.205 39.190 38.000 -0.026 0.000 1.396 9 I HN 0.564 nan 8.210 nan 0.000 0.571 10 V N 3.690 123.615 119.914 0.019 0.000 2.999 10 V HA 0.143 4.263 4.120 0.000 0.000 0.307 10 V C 0.290 176.388 176.094 0.007 0.000 1.084 10 V CA -0.275 62.028 62.300 0.006 0.000 1.155 10 V CB 0.658 32.483 31.823 0.004 0.000 0.975 10 V HN 0.777 nan 8.190 nan 0.000 0.490 11 T N 6.328 120.882 114.554 0.000 0.000 2.891 11 T HA 0.362 4.712 4.350 0.000 0.000 0.315 11 T C -2.316 172.388 174.700 0.007 0.000 1.054 11 T CA -0.647 61.457 62.100 0.007 0.000 0.958 11 T CB 0.452 69.324 68.868 0.007 0.000 1.008 11 T HN 0.818 nan 8.240 nan 0.000 0.521 12 P HA 0.249 nan 4.420 nan 0.000 0.268 12 P C -0.668 176.634 177.300 0.003 0.000 1.205 12 P CA -0.249 62.850 63.100 -0.002 0.000 0.771 12 P CB 0.708 32.403 31.700 -0.007 0.000 0.858 13 M N 1.834 121.434 119.600 0.000 0.000 2.591 13 M HA 0.268 4.748 4.480 0.000 0.000 0.306 13 M C 0.439 176.740 176.300 0.001 0.000 1.190 13 M CA -0.840 54.463 55.300 0.005 0.000 0.889 13 M CB 1.871 34.475 32.600 0.008 0.000 1.728 13 M HN 0.336 nan 8.290 nan 0.000 0.458 14 D N 0.565 120.967 120.400 0.003 0.000 2.414 14 D HA 0.048 4.688 4.640 0.000 0.000 0.259 14 D C 0.336 176.639 176.300 0.004 0.000 1.269 14 D CA -0.094 53.907 54.000 0.002 0.000 1.028 14 D CB 0.459 41.261 40.800 0.003 0.000 1.093 14 D HN 0.666 nan 8.370 nan 0.000 0.545 15 E N -1.024 119.178 120.200 0.004 0.000 2.268 15 E HA -0.116 4.234 4.350 0.000 0.000 0.195 15 E C 1.528 178.132 176.600 0.007 0.000 0.995 15 E CA 0.666 57.070 56.400 0.006 0.000 0.836 15 E CB 0.018 29.721 29.700 0.005 0.000 0.763 15 E HN 0.401 nan 8.360 nan 0.000 0.491 16 K N -0.595 119.809 120.400 0.007 0.000 2.432 16 K HA 0.017 4.337 4.320 0.000 0.000 0.196 16 K C 1.050 177.655 176.600 0.009 0.000 1.038 16 K CA 0.545 56.837 56.287 0.007 0.000 0.986 16 K CB 0.461 32.965 32.500 0.007 0.000 0.782 16 K HN 0.212 nan 8.250 nan 0.000 0.485 17 G N 1.637 110.442 108.800 0.009 0.000 2.131 17 G HA2 -0.237 3.723 3.960 0.000 0.000 0.223 17 G HA3 -0.237 3.723 3.960 0.000 0.000 0.223 17 G C -0.582 174.327 174.900 0.014 0.000 0.990 17 G CA -0.181 44.926 45.100 0.011 0.000 0.671 17 G HN 0.394 nan 8.290 nan 0.000 0.521 18 N N -1.075 117.634 118.700 0.015 0.000 2.430 18 N HA 0.556 5.296 4.740 0.000 0.000 0.298 18 N C 0.142 175.663 175.510 0.019 0.000 1.130 18 N CA -0.542 52.520 53.050 0.019 0.000 0.894 18 N CB 2.596 41.095 38.487 0.019 0.000 1.209 18 N HN 0.208 nan 8.380 nan 0.000 0.503 19 V N 1.189 121.118 119.914 0.025 0.000 2.617 19 V HA -0.040 4.080 4.120 0.000 0.000 0.304 19 V C -0.222 175.883 176.094 0.018 0.000 1.040 19 V CA -0.064 62.251 62.300 0.024 0.000 1.149 19 V CB -0.004 31.839 31.823 0.035 0.000 0.914 19 V HN 0.839 nan 8.190 nan 0.000 0.487 20 C N 8.053 127.360 119.300 0.013 0.000 2.223 20 C HA 0.427 4.887 4.460 0.000 0.000 0.324 20 C C 1.625 176.620 174.990 0.008 0.000 1.196 20 C CA -0.610 58.412 59.018 0.007 0.000 1.628 20 C CB -0.193 27.547 27.740 -0.001 0.000 2.229 20 C HN 1.121 nan 8.230 nan 0.000 0.486 21 R N 3.732 124.239 120.500 0.011 0.000 2.081 21 R HA -0.100 4.240 4.340 0.000 0.000 0.235 21 R C 2.055 178.360 176.300 0.008 0.000 1.131 21 R CA 1.937 58.044 56.100 0.013 0.000 0.960 21 R CB -0.134 30.174 30.300 0.014 0.000 0.856 21 R HN 0.879 nan 8.270 nan 0.000 0.436 22 A N -0.097 122.724 122.820 0.002 0.000 1.930 22 A HA -0.100 4.220 4.320 0.000 0.000 0.217 22 A C 2.163 179.742 177.584 -0.009 0.000 1.175 22 A CA 1.751 53.785 52.037 -0.004 0.000 0.627 22 A CB -0.306 18.689 19.000 -0.009 0.000 0.815 22 A HN 0.386 nan 8.150 nan 0.000 0.443 23 S N -0.602 115.091 115.700 -0.011 0.000 2.387 23 S HA -0.072 4.398 4.470 0.000 0.000 0.226 23 S C 1.813 176.410 174.600 -0.006 0.000 1.026 23 S CA 1.173 59.361 58.200 -0.020 0.000 0.972 23 S CB -0.331 62.853 63.200 -0.026 0.000 0.814 23 S HN 0.459 nan 8.310 nan 0.000 0.477 24 L N 2.393 123.621 121.223 0.008 0.000 2.046 24 L HA 0.018 4.358 4.340 0.000 0.000 0.208 24 L C 2.150 179.040 176.870 0.035 0.000 1.077 24 L CA 1.816 56.671 54.840 0.026 0.000 0.747 24 L CB -0.579 41.496 42.059 0.027 0.000 0.896 24 L HN 0.160 nan 8.230 nan 0.000 0.432 25 K N -0.476 119.938 120.400 0.024 0.000 2.057 25 K HA -0.255 4.065 4.320 0.000 0.000 0.207 25 K C 2.314 178.930 176.600 0.027 0.000 1.049 25 K CA 1.657 57.959 56.287 0.025 0.000 0.931 25 K CB -0.119 32.390 32.500 0.015 0.000 0.714 25 K HN 0.264 nan 8.250 nan 0.000 0.440 26 K N 0.657 121.063 120.400 0.010 0.000 2.057 26 K HA -0.105 4.215 4.320 0.000 0.000 0.207 26 K C 2.118 178.731 176.600 0.022 0.000 1.049 26 K CA 1.319 57.605 56.287 -0.001 0.000 0.931 26 K CB -0.042 32.435 32.500 -0.038 0.000 0.714 26 K HN 0.152 nan 8.250 nan 0.000 0.440 27 L N 0.419 121.662 121.223 0.033 0.000 2.056 27 L HA -0.177 4.163 4.340 0.000 0.000 0.207 27 L C 2.306 179.293 176.870 0.194 0.000 1.078 27 L CA 1.116 56.013 54.840 0.095 0.000 0.749 27 L CB -0.342 41.789 42.059 0.120 0.000 0.901 27 L HN 0.215 nan 8.230 nan 0.000 0.433 28 I N -0.331 120.333 120.570 0.156 0.000 2.252 28 I HA -0.259 3.911 4.170 0.000 0.000 0.245 28 I C 2.088 178.270 176.117 0.108 0.000 1.102 28 I CA 1.033 62.426 61.300 0.156 0.000 1.385 28 I CB -0.367 37.686 38.000 0.089 0.000 1.064 28 I HN 0.223 nan 8.210 nan 0.000 0.414 29 D N 0.210 120.655 120.400 0.075 0.000 2.123 29 D HA -0.258 4.382 4.640 0.000 0.000 0.196 29 D C 1.921 178.255 176.300 0.055 0.000 0.992 29 D CA 1.447 55.478 54.000 0.051 0.000 0.833 29 D CB -0.405 40.418 40.800 0.039 0.000 0.954 29 D HN 0.420 nan 8.370 nan 0.000 0.455 30 Y N 1.076 121.324 120.300 -0.086 0.000 2.224 30 Y HA -0.214 4.336 4.550 0.000 0.000 0.289 30 Y C 2.266 178.054 175.900 -0.187 0.000 1.146 30 Y CA 1.648 59.651 58.100 -0.162 0.000 1.182 30 Y CB -0.280 38.036 38.460 -0.241 0.000 0.983 30 Y HN 0.100 nan 8.280 nan 0.000 0.524 31 H N -1.077 117.900 119.070 -0.155 0.000 2.428 31 H HA -0.056 4.500 4.556 0.000 0.000 0.296 31 H C 2.484 177.710 175.328 -0.171 0.000 1.062 31 H CA 1.512 57.416 56.048 -0.241 0.000 1.350 31 H CB -0.312 29.392 29.762 -0.097 0.000 1.403 31 H HN 0.348 nan 8.280 nan 0.000 0.533 32 V N 1.064 120.980 119.914 0.002 0.000 2.307 32 V HA -0.206 3.914 4.120 0.000 0.000 0.245 32 V C 2.758 178.818 176.094 -0.057 0.000 1.045 32 V CA 1.608 63.896 62.300 -0.020 0.000 1.024 32 V CB -0.912 30.908 31.823 -0.005 0.000 0.651 32 V HN 0.436 nan 8.190 nan 0.000 0.449 33 A N -0.906 121.868 122.820 -0.076 0.000 2.015 33 A HA -0.141 4.179 4.320 0.000 0.000 0.219 33 A C 2.375 179.885 177.584 -0.123 0.000 1.163 33 A CA 1.932 53.922 52.037 -0.079 0.000 0.646 33 A CB -0.400 18.569 19.000 -0.052 0.000 0.806 33 A HN 0.496 nan 8.150 nan 0.000 0.448 34 S N -1.957 113.614 115.700 -0.215 0.000 2.501 34 S HA 0.338 4.808 4.470 0.000 0.000 0.220 34 S C 1.408 175.926 174.600 -0.137 0.000 0.997 34 S CA 0.829 58.883 58.200 -0.244 0.000 0.919 34 S CB 0.153 63.049 63.200 -0.507 0.000 0.778 34 S HN 1.588 nan 8.310 nan 0.000 0.523 35 G N 1.741 110.482 108.800 -0.098 0.000 2.132 35 G HA2 -0.230 3.730 3.960 0.000 0.000 0.234 35 G HA3 -0.230 3.730 3.960 0.000 0.000 0.234 35 G C 0.098 174.969 174.900 -0.049 0.000 0.989 35 G CA 0.110 45.172 45.100 -0.062 0.000 0.676 35 G HN 0.427 nan 8.290 nan 0.000 0.522 36 T N 1.379 115.908 114.554 -0.042 0.000 2.908 36 T HA 0.353 4.703 4.350 0.000 0.000 0.301 36 T C 1.719 176.386 174.700 -0.055 0.000 1.019 36 T CA 0.731 62.813 62.100 -0.030 0.000 1.152 36 T CB 1.232 70.109 68.868 0.016 0.000 0.966 36 T HN 0.292 nan 8.240 nan 0.000 0.540 37 S N 1.874 117.537 115.700 -0.062 0.000 2.406 37 S HA 0.311 4.781 4.470 0.000 0.000 0.228 37 S C 0.921 175.459 174.600 -0.105 0.000 1.020 37 S CA 0.443 58.598 58.200 -0.076 0.000 0.965 37 S CB 0.082 63.244 63.200 -0.064 0.000 0.798 37 S HN 0.967 nan 8.310 nan 0.000 0.488 38 A N 0.114 122.866 122.820 -0.113 0.000 2.601 38 A HA 0.720 5.040 4.320 0.000 0.000 0.291 38 A C -1.728 175.766 177.584 -0.149 0.000 1.075 38 A CA -0.761 51.199 52.037 -0.129 0.000 0.671 38 A CB 0.739 19.657 19.000 -0.136 0.000 1.277 38 A HN 0.182 nan 8.150 nan 0.000 0.417 39 I N 0.969 121.455 120.570 -0.140 0.000 2.406 39 I HA 0.424 4.594 4.170 0.000 0.000 0.290 39 I C -0.702 175.347 176.117 -0.113 0.000 0.999 39 I CA -0.994 60.212 61.300 -0.157 0.000 1.124 39 I CB 1.948 39.867 38.000 -0.136 0.000 1.289 39 I HN 0.324 nan 8.210 nan 0.000 0.441 40 V N 5.209 125.055 119.914 -0.113 0.000 2.364 40 V HA 0.192 4.312 4.120 0.000 0.000 0.272 40 V C 0.299 176.338 176.094 -0.092 0.000 1.036 40 V CA -0.130 62.113 62.300 -0.096 0.000 0.880 40 V CB 1.409 33.169 31.823 -0.106 0.000 0.991 40 V HN 0.764 nan 8.190 nan 0.000 0.460 41 S N 4.097 119.744 115.700 -0.088 0.000 2.442 41 S HA 0.463 4.933 4.470 0.000 0.000 0.297 41 S C 0.133 174.681 174.600 -0.087 0.000 1.131 41 S CA -0.412 57.744 58.200 -0.074 0.000 1.092 41 S CB 0.823 63.982 63.200 -0.069 0.000 0.998 41 S HN 1.118 nan 8.310 nan 0.000 0.478 42 V N 3.688 123.544 119.914 -0.096 0.000 5.961 42 V HA -0.191 3.929 4.120 0.000 0.000 0.311 42 V C 1.049 177.031 176.094 -0.187 0.000 0.552 42 V CA 0.933 63.121 62.300 -0.186 0.000 0.641 42 V CB -2.666 28.935 31.823 -0.369 0.000 0.286 42 V HN 0.959 nan 8.190 nan 0.000 0.939 43 G N -0.554 108.187 108.800 -0.099 0.000 2.510 43 G HA2 0.413 4.373 3.960 0.000 0.000 0.280 43 G HA3 0.413 4.373 3.960 0.000 0.000 0.280 43 G C 0.953 175.842 174.900 -0.019 0.000 1.386 43 G CA 0.121 45.193 45.100 -0.046 0.000 1.047 43 G HN 0.597 nan 8.290 nan 0.000 0.527 44 V N -0.289 119.653 119.914 0.047 0.000 2.392 44 V HA -0.151 3.969 4.120 0.000 0.000 0.249 44 V C 3.017 179.122 176.094 0.018 0.000 1.059 44 V CA 2.895 65.224 62.300 0.049 0.000 1.051 44 V CB -0.687 31.204 31.823 0.113 0.000 0.658 44 V HN 0.769 nan 8.190 nan 0.000 0.455 45 T N -0.064 114.498 114.554 0.013 0.000 2.915 45 T HA -0.057 4.293 4.350 0.000 0.000 0.269 45 T C 1.474 176.162 174.700 -0.019 0.000 1.071 45 T CA 1.217 63.312 62.100 -0.007 0.000 1.132 45 T CB -0.436 68.427 68.868 -0.008 0.000 0.878 45 T HN 0.627 nan 8.240 nan 0.000 0.479 46 G N 0.534 109.317 108.800 -0.029 0.000 3.262 46 G HA2 0.198 4.158 3.960 0.000 0.000 0.228 46 G HA3 0.198 4.158 3.960 0.000 0.000 0.228 46 G C 0.061 174.938 174.900 -0.039 0.000 1.197 46 G CA -0.305 44.774 45.100 -0.035 0.000 0.819 46 G HN 0.553 nan 8.290 nan 0.000 0.531 47 E N -0.181 120.001 120.200 -0.031 0.000 2.389 47 E HA -0.273 4.077 4.350 0.000 0.000 0.243 47 E C 1.848 178.424 176.600 -0.038 0.000 1.154 47 E CA 0.256 56.640 56.400 -0.026 0.000 0.723 47 E CB -1.486 28.206 29.700 -0.014 0.000 1.261 47 E HN 0.634 nan 8.360 nan 0.000 0.390 48 S N -0.945 114.716 115.700 -0.066 0.000 2.402 48 S HA -0.244 4.226 4.470 0.000 0.000 0.233 48 S C 2.098 176.689 174.600 -0.015 0.000 1.030 48 S CA 1.063 59.211 58.200 -0.086 0.000 1.003 48 S CB -0.081 63.063 63.200 -0.093 0.000 0.813 48 S HN 0.535 nan 8.310 nan 0.000 0.477 49 A N 1.888 124.688 122.820 -0.034 0.000 1.930 49 A HA -0.001 4.319 4.320 0.000 0.000 0.217 49 A C 2.433 180.003 177.584 -0.024 0.000 1.175 49 A CA 1.876 53.882 52.037 -0.051 0.000 0.627 49 A CB -1.175 17.771 19.000 -0.090 0.000 0.815 49 A HN 0.806 nan 8.150 nan 0.000 0.443 50 T N -3.654 110.893 114.554 -0.012 0.000 3.054 50 T HA 0.478 4.828 4.350 0.000 0.000 0.255 50 T C 0.049 174.760 174.700 0.018 0.000 1.035 50 T CA -0.318 61.780 62.100 -0.003 0.000 0.941 50 T CB -0.079 68.784 68.868 -0.008 0.000 1.026 50 T HN -0.011 nan 8.240 nan 0.000 0.533 51 L N 4.182 125.429 121.223 0.040 0.000 2.307 51 L HA 0.433 4.773 4.340 0.000 0.000 0.282 51 L C 0.568 177.507 176.870 0.114 0.000 1.051 51 L CA -1.187 53.701 54.840 0.080 0.000 0.804 51 L CB 1.165 43.287 42.059 0.104 0.000 1.197 51 L HN 0.425 nan 8.230 nan 0.000 0.431 52 N N 1.838 120.596 118.700 0.096 0.000 2.347 52 N HA 0.032 4.772 4.740 0.000 0.000 0.253 52 N C 0.603 176.236 175.510 0.207 0.000 1.274 52 N CA -0.492 52.602 53.050 0.074 0.000 0.941 52 N CB 0.641 39.140 38.487 0.020 0.000 1.200 52 N HN 0.622 nan 8.380 nan 0.000 0.514 53 H N -0.852 118.275 119.070 0.095 0.000 2.423 53 H HA -0.086 4.470 4.556 0.000 0.000 0.297 53 H C 0.797 176.129 175.328 0.008 0.000 1.075 53 H CA 0.910 56.994 56.048 0.061 0.000 1.342 53 H CB 0.279 30.047 29.762 0.010 0.000 1.395 53 H HN 0.597 nan 8.280 nan 0.000 0.530 54 D N 0.835 121.319 120.400 0.140 0.000 2.084 54 D HA -0.129 4.511 4.640 0.000 0.000 0.196 54 D C 1.889 178.249 176.300 0.100 0.000 0.985 54 D CA 1.095 55.140 54.000 0.075 0.000 0.826 54 D CB -0.155 40.675 40.800 0.051 0.000 0.978 54 D HN 0.535 nan 8.370 nan 0.000 0.456 55 E N -0.303 119.973 120.200 0.126 0.000 2.153 55 E HA -0.178 4.172 4.350 0.000 0.000 0.194 55 E C 2.067 178.790 176.600 0.205 0.000 0.988 55 E CA 0.671 57.151 56.400 0.133 0.000 0.811 55 E CB -0.191 29.576 29.700 0.111 0.000 0.746 55 E HN 0.562 nan 8.360 nan 0.000 0.466 56 H N 0.187 119.341 119.070 0.139 0.000 2.326 56 H HA 0.006 4.562 4.556 0.000 0.000 0.301 56 H C 2.110 177.569 175.328 0.218 0.000 1.081 56 H CA 1.023 57.172 56.048 0.168 0.000 1.334 56 H CB 0.090 29.978 29.762 0.210 0.000 1.385 56 H HN 0.162 nan 8.280 nan 0.000 0.504 57 A N 1.163 124.087 122.820 0.174 0.000 1.940 57 A HA -0.199 4.121 4.320 0.000 0.000 0.219 57 A C 1.981 179.697 177.584 0.221 0.000 1.176 57 A CA 1.857 54.022 52.037 0.215 0.000 0.631 57 A CB -0.465 18.499 19.000 -0.059 0.000 0.814 57 A HN 0.546 nan 8.150 nan 0.000 0.446 58 D N -0.363 120.128 120.400 0.150 0.000 2.144 58 D HA -0.100 4.540 4.640 0.000 0.000 0.199 58 D C 2.010 178.384 176.300 0.124 0.000 0.984 58 D CA 1.370 55.440 54.000 0.115 0.000 0.834 58 D CB -0.361 40.491 40.800 0.086 0.000 0.955 58 D HN 0.235 nan 8.370 nan 0.000 0.465 59 V N 0.357 120.360 119.914 0.149 0.000 2.358 59 V HA -0.175 3.945 4.120 0.000 0.000 0.246 59 V C 2.596 178.758 176.094 0.113 0.000 1.047 59 V CA 0.866 63.237 62.300 0.119 0.000 1.035 59 V CB -0.333 31.559 31.823 0.114 0.000 0.658 59 V HN 0.059 nan 8.190 nan 0.000 0.452 60 V N -0.405 119.606 119.914 0.162 0.000 2.295 60 V HA -0.294 3.826 4.120 0.000 0.000 0.246 60 V C 2.540 178.681 176.094 0.078 0.000 1.049 60 V CA 1.986 64.334 62.300 0.080 0.000 1.024 60 V CB -0.607 31.206 31.823 -0.017 0.000 0.648 60 V HN 0.404 nan 8.190 nan 0.000 0.447 61 M N -1.166 118.519 119.600 0.141 0.000 2.159 61 M HA -0.174 4.306 4.480 0.000 0.000 0.263 61 M C 2.146 178.487 176.300 0.069 0.000 1.063 61 M CA 1.811 57.178 55.300 0.111 0.000 1.110 61 M CB -1.187 31.485 32.600 0.120 0.000 1.374 61 M HN 0.384 nan 8.290 nan 0.000 0.411 62 M N -0.365 119.275 119.600 0.067 0.000 2.175 62 M HA -0.170 4.310 4.480 0.000 0.000 0.264 62 M C 1.808 178.130 176.300 0.038 0.000 1.063 62 M CA 1.536 56.865 55.300 0.048 0.000 1.119 62 M CB -0.157 32.472 32.600 0.049 0.000 1.377 62 M HN 0.202 nan 8.290 nan 0.000 0.415 63 T N 1.233 115.809 114.554 0.036 0.000 2.788 63 T HA -0.133 4.217 4.350 0.000 0.000 0.268 63 T C 1.573 176.281 174.700 0.013 0.000 1.044 63 T CA 1.184 63.298 62.100 0.022 0.000 1.139 63 T CB -0.226 68.649 68.868 0.011 0.000 0.867 63 T HN 0.256 nan 8.240 nan 0.000 0.454 64 L N 1.568 122.800 121.223 0.015 0.000 2.027 64 L HA 0.019 4.359 4.340 0.000 0.000 0.206 64 L C 2.169 179.047 176.870 0.013 0.000 1.074 64 L CA 1.858 56.703 54.840 0.009 0.000 0.745 64 L CB -0.963 41.108 42.059 0.019 0.000 0.898 64 L HN 0.215 nan 8.230 nan 0.000 0.433 65 D N -1.083 119.330 120.400 0.022 0.000 2.104 65 D HA -0.237 4.403 4.640 0.000 0.000 0.194 65 D C 2.217 178.527 176.300 0.016 0.000 0.994 65 D CA 1.598 55.610 54.000 0.020 0.000 0.830 65 D CB -0.100 40.715 40.800 0.024 0.000 0.959 65 D HN 0.380 nan 8.370 nan 0.000 0.452 66 L N -0.082 121.152 121.223 0.018 0.000 2.156 66 L HA -0.008 4.332 4.340 0.000 0.000 0.208 66 L C 2.609 179.489 176.870 0.016 0.000 1.095 66 L CA 0.863 55.713 54.840 0.018 0.000 0.770 66 L CB -0.467 41.606 42.059 0.023 0.000 0.914 66 L HN 0.115 nan 8.230 nan 0.000 0.439 67 A N -0.680 122.147 122.820 0.012 0.000 1.933 67 A HA -0.270 4.050 4.320 0.000 0.000 0.218 67 A C 1.174 178.758 177.584 0.000 0.000 1.175 67 A CA 1.444 53.484 52.037 0.005 0.000 0.628 67 A CB -0.413 18.583 19.000 -0.006 0.000 0.814 67 A HN 0.542 nan 8.150 nan 0.000 0.444 68 D N -3.085 117.316 120.400 0.001 0.000 2.723 68 D HA -0.120 4.520 4.640 0.000 0.000 0.236 68 D C 0.914 177.210 176.300 -0.006 0.000 1.138 68 D CA 1.879 55.879 54.000 -0.000 0.000 0.676 68 D CB -1.607 39.194 40.800 0.002 0.000 1.069 68 D HN 1.485 nan 8.370 nan 0.000 0.430 69 G N -0.382 108.411 108.800 -0.011 0.000 2.189 69 G HA2 -0.443 3.517 3.960 0.000 0.000 0.267 69 G HA3 -0.443 3.517 3.960 0.000 0.000 0.267 69 G C 1.214 176.099 174.900 -0.024 0.000 0.975 69 G CA 0.795 45.885 45.100 -0.018 0.000 0.644 69 G HN 0.586 nan 8.290 nan 0.000 0.537 70 R N -0.695 119.792 120.500 -0.021 0.000 2.200 70 R HA 0.498 4.838 4.340 0.000 0.000 0.208 70 R C 1.068 177.348 176.300 -0.033 0.000 1.033 70 R CA 1.105 57.191 56.100 -0.023 0.000 1.000 70 R CB 0.597 30.888 30.300 -0.014 0.000 0.906 70 R HN 0.561 nan 8.270 nan 0.000 0.462 71 I N 1.061 121.608 120.570 -0.038 0.000 2.680 71 I HA 0.323 4.493 4.170 0.000 0.000 0.291 71 I C -2.791 173.285 176.117 -0.069 0.000 1.244 71 I CA -2.826 58.442 61.300 -0.054 0.000 1.042 71 I CB 2.458 40.434 38.000 -0.039 0.000 1.277 71 I HN -0.170 nan 8.210 nan 0.000 0.423 72 P HA 0.238 nan 4.420 nan 0.000 0.271 72 P C -1.342 175.896 177.300 -0.104 0.000 1.218 72 P CA -0.237 62.792 63.100 -0.118 0.000 0.780 72 P CB 0.883 32.467 31.700 -0.193 0.000 0.901 73 V N 4.105 123.968 119.914 -0.085 0.000 2.483 73 V HA 0.362 4.482 4.120 0.000 0.000 0.297 73 V C 0.079 176.134 176.094 -0.065 0.000 1.027 73 V CA -0.438 61.817 62.300 -0.075 0.000 0.855 73 V CB 1.490 33.275 31.823 -0.064 0.000 0.995 73 V HN 0.390 nan 8.190 nan 0.000 0.424 74 I N 4.015 124.551 120.570 -0.056 0.000 2.359 74 I HA 0.667 4.837 4.170 0.000 0.000 0.294 74 I C 0.614 176.673 176.117 -0.098 0.000 0.987 74 I CA -0.295 60.988 61.300 -0.028 0.000 1.225 74 I CB 1.760 39.780 38.000 0.033 0.000 1.366 74 I HN 0.684 nan 8.210 nan 0.000 0.466 75 A N 4.808 127.531 122.820 -0.161 0.000 2.328 75 A HA 0.640 4.960 4.320 0.000 0.000 0.284 75 A C 0.488 178.015 177.584 -0.096 0.000 1.160 75 A CA -0.438 51.444 52.037 -0.259 0.000 0.818 75 A CB 0.406 18.976 19.000 -0.716 0.000 1.087 75 A HN 0.847 nan 8.150 nan 0.000 0.504 76 G N 1.050 109.832 108.800 -0.030 0.000 2.343 76 G HA2 0.407 4.367 3.960 0.000 0.000 0.254 76 G HA3 0.407 4.367 3.960 0.000 0.000 0.254 76 G C 0.627 175.660 174.900 0.221 0.000 1.277 76 G CA 0.581 45.718 45.100 0.061 0.000 0.909 76 G HN 1.240 nan 8.290 nan 0.000 0.502 77 T N -0.264 114.432 114.554 0.237 0.000 3.275 77 T HA 0.364 4.714 4.350 0.000 0.000 0.298 77 T C 0.982 175.850 174.700 0.279 0.000 0.988 77 T CA 0.182 62.454 62.100 0.286 0.000 0.936 77 T CB 0.456 69.461 68.868 0.228 0.000 1.159 77 T HN 0.729 nan 8.240 nan 0.000 0.519 78 G N 0.862 109.851 108.800 0.314 0.000 2.441 78 G HA2 0.583 4.543 3.960 0.000 0.000 0.243 78 G HA3 0.583 4.543 3.960 0.000 0.000 0.243 78 G C -0.295 174.818 174.900 0.356 0.000 1.281 78 G CA -0.038 45.273 45.100 0.352 0.000 0.854 78 G HN 0.886 nan 8.290 nan 0.000 0.560 79 A N 1.044 124.041 122.820 0.295 0.000 2.604 79 A HA 0.541 4.861 4.320 0.000 0.000 0.295 79 A C 0.501 178.014 177.584 -0.119 0.000 1.067 79 A CA -0.354 51.816 52.037 0.221 0.000 0.683 79 A CB 0.866 20.006 19.000 0.234 0.000 1.281 79 A HN 0.885 nan 8.150 nan 0.000 0.407 80 N N 0.482 118.917 118.700 -0.441 0.000 2.398 80 N HA 0.316 5.056 4.740 0.000 0.000 0.188 80 N C 0.421 175.720 175.510 -0.352 0.000 1.122 80 N CA 0.554 53.206 53.050 -0.662 0.000 0.866 80 N CB 0.453 38.300 38.487 -1.067 0.000 0.970 80 N HN 0.742 nan 8.380 nan 0.000 0.462 81 A N 0.109 122.834 122.820 -0.159 0.000 2.318 81 A HA 0.399 4.719 4.320 0.000 0.000 0.324 81 A C 0.888 178.484 177.584 0.020 0.000 1.170 81 A CA -0.674 51.319 52.037 -0.072 0.000 0.810 81 A CB 1.318 20.307 19.000 -0.018 0.000 1.198 81 A HN 0.134 nan 8.150 nan 0.000 0.484 82 T N 2.034 116.621 114.554 0.054 0.000 2.746 82 T HA -0.120 4.230 4.350 0.000 0.000 0.267 82 T C 2.209 176.912 174.700 0.005 0.000 1.039 82 T CA 2.136 64.323 62.100 0.144 0.000 1.142 82 T CB -0.161 68.784 68.868 0.130 0.000 0.866 82 T HN 0.889 nan 8.240 nan 0.000 0.444 83 A N 1.351 124.161 122.820 -0.016 0.000 1.930 83 A HA -0.086 4.234 4.320 0.000 0.000 0.217 83 A C 2.414 179.993 177.584 -0.008 0.000 1.175 83 A CA 1.543 53.555 52.037 -0.042 0.000 0.627 83 A CB -0.573 18.410 19.000 -0.028 0.000 0.815 83 A HN 0.411 nan 8.150 nan 0.000 0.443 84 E N -0.836 119.389 120.200 0.041 0.000 2.107 84 E HA 0.033 4.383 4.350 0.000 0.000 0.191 84 E C 2.445 179.093 176.600 0.080 0.000 0.982 84 E CA 0.873 57.334 56.400 0.101 0.000 0.809 84 E CB -0.548 29.257 29.700 0.176 0.000 0.756 84 E HN 0.789 nan 8.360 nan 0.000 0.459 85 A N 0.420 123.288 122.820 0.080 0.000 1.902 85 A HA -0.078 4.242 4.320 0.000 0.000 0.217 85 A C 2.262 179.848 177.584 0.004 0.000 1.181 85 A CA 1.424 53.505 52.037 0.073 0.000 0.623 85 A CB -0.532 18.541 19.000 0.121 0.000 0.818 85 A HN 0.430 nan 8.150 nan 0.000 0.443 86 I N -0.567 119.972 120.570 -0.051 0.000 2.142 86 I HA -0.239 3.931 4.170 0.000 0.000 0.240 86 I C 2.919 179.010 176.117 -0.042 0.000 1.078 86 I CA 1.632 62.885 61.300 -0.078 0.000 1.343 86 I CB -0.243 37.629 38.000 -0.212 0.000 1.046 86 I HN 0.452 nan 8.210 nan 0.000 0.405 87 S N 0.960 116.633 115.700 -0.046 0.000 2.370 87 S HA -0.214 4.256 4.470 0.000 0.000 0.226 87 S C 2.072 176.601 174.600 -0.118 0.000 1.033 87 S CA 1.494 59.662 58.200 -0.053 0.000 1.011 87 S CB -0.414 62.775 63.200 -0.019 0.000 0.852 87 S HN 0.333 nan 8.310 nan 0.000 0.457 88 L N 1.726 122.857 121.223 -0.154 0.000 2.056 88 L HA 0.018 4.358 4.340 0.000 0.000 0.207 88 L C 2.440 179.222 176.870 -0.147 0.000 1.078 88 L CA 2.414 57.090 54.840 -0.274 0.000 0.749 88 L CB -1.520 40.327 42.059 -0.354 0.000 0.901 88 L HN 0.312 nan 8.230 nan 0.000 0.433 89 T N -0.635 113.922 114.554 0.005 0.000 2.720 89 T HA -0.238 4.112 4.350 0.000 0.000 0.268 89 T C 1.808 176.534 174.700 0.043 0.000 1.037 89 T CA 1.824 63.994 62.100 0.117 0.000 1.144 89 T CB -0.198 68.728 68.868 0.097 0.000 0.864 89 T HN 0.488 nan 8.240 nan 0.000 0.444 90 Q N 0.256 120.030 119.800 -0.044 0.000 2.224 90 Q HA 0.029 4.369 4.340 0.000 0.000 0.203 90 Q C 2.463 178.371 176.000 -0.154 0.000 0.970 90 Q CA 0.785 56.556 55.803 -0.054 0.000 0.865 90 Q CB -0.108 28.610 28.738 -0.033 0.000 0.922 90 Q HN 0.439 nan 8.270 nan 0.000 0.445 91 R N -0.491 119.794 120.500 -0.358 0.000 2.200 91 R HA -0.121 4.219 4.340 0.000 0.000 0.234 91 R C 0.842 176.811 176.300 -0.552 0.000 1.127 91 R CA 1.036 56.798 56.100 -0.563 0.000 0.989 91 R CB 0.048 29.769 30.300 -0.965 0.000 0.869 91 R HN 0.217 nan 8.270 nan 0.000 0.459 92 F N -0.147 119.785 119.950 -0.030 0.000 2.678 92 F HA 0.199 4.726 4.527 0.000 0.000 0.305 92 F C 0.287 176.088 175.800 0.002 0.000 1.090 92 F CA -0.927 57.066 58.000 -0.012 0.000 1.272 92 F CB -0.199 38.797 39.000 -0.007 0.000 1.060 92 F HN -0.230 nan 8.300 nan 0.000 0.576 93 N N 1.299 120.066 118.700 0.111 0.000 2.458 93 N HA 0.185 4.925 4.740 0.000 0.000 0.258 93 N C 0.798 176.345 175.510 0.062 0.000 1.219 93 N CA 1.260 54.356 53.050 0.078 0.000 0.902 93 N CB -0.144 38.368 38.487 0.041 0.000 1.076 93 N HN 0.436 nan 8.380 nan 0.000 0.455 94 D N -0.897 119.539 120.400 0.059 0.000 2.811 94 D HA -0.219 4.421 4.640 0.000 0.000 0.231 94 D C 0.975 177.307 176.300 0.054 0.000 1.157 94 D CA 1.438 55.466 54.000 0.046 0.000 0.716 94 D CB -2.003 38.814 40.800 0.028 0.000 1.077 94 D HN 0.552 nan 8.370 nan 0.000 0.428 95 S N -3.264 112.485 115.700 0.082 0.000 2.499 95 S HA 0.497 4.967 4.470 0.000 0.000 0.225 95 S C 2.349 176.992 174.600 0.072 0.000 1.050 95 S CA 1.348 59.605 58.200 0.096 0.000 0.928 95 S CB 0.946 64.255 63.200 0.181 0.000 0.803 95 S HN 2.290 nan 8.310 nan 0.000 0.506 96 G N 1.819 110.654 108.800 0.059 0.000 2.284 96 G HA2 -0.163 3.797 3.960 0.000 0.000 0.201 96 G HA3 -0.163 3.797 3.960 0.000 0.000 0.201 96 G C 0.141 175.054 174.900 0.021 0.000 0.998 96 G CA -0.291 44.830 45.100 0.034 0.000 0.651 96 G HN 0.998 nan 8.290 nan 0.000 0.489 97 I N 0.592 121.178 120.570 0.027 0.000 2.892 97 I HA 0.471 4.641 4.170 0.000 0.000 0.287 97 I C 1.872 178.004 176.117 0.024 0.000 1.205 97 I CA -0.129 61.169 61.300 -0.004 0.000 1.409 97 I CB 1.047 39.012 38.000 -0.059 0.000 1.367 97 I HN 0.330 nan 8.210 nan 0.000 0.597 98 V N 1.801 121.728 119.914 0.022 0.000 3.174 98 V HA 0.567 4.687 4.120 0.000 0.000 0.254 98 V C 0.891 177.125 176.094 0.234 0.000 1.120 98 V CA 0.849 63.190 62.300 0.069 0.000 1.114 98 V CB -1.082 30.699 31.823 -0.070 0.000 0.756 98 V HN 1.171 nan 8.190 nan 0.000 0.467 99 G N -1.825 107.098 108.800 0.205 0.000 2.488 99 G HA2 0.496 4.456 3.960 0.000 0.000 0.301 99 G HA3 0.496 4.456 3.960 0.000 0.000 0.301 99 G C -1.729 173.212 174.900 0.069 0.000 1.339 99 G CA 0.012 45.217 45.100 0.176 0.000 0.803 99 G HN 0.249 nan 8.290 nan 0.000 0.482 100 C N -0.592 118.720 119.300 0.020 0.000 2.561 100 C HA 0.770 5.230 4.460 0.000 0.000 0.319 100 C C -0.419 174.573 174.990 0.003 0.000 1.198 100 C CA -0.593 58.436 59.018 0.018 0.000 1.665 100 C CB 0.912 28.687 27.740 0.058 0.000 2.258 100 C HN 0.758 nan 8.230 nan 0.000 0.493 101 L N 2.648 123.886 121.223 0.026 0.000 2.294 101 L HA 0.631 4.971 4.340 0.000 0.000 0.283 101 L C 0.035 177.002 176.870 0.162 0.000 1.015 101 L CA 0.546 55.407 54.840 0.034 0.000 0.831 101 L CB 1.132 43.165 42.059 -0.045 0.000 1.217 101 L HN 0.809 nan 8.230 nan 0.000 0.420 102 T N 4.647 119.340 114.554 0.232 0.000 2.847 102 T HA 0.435 4.785 4.350 0.000 0.000 0.291 102 T C -0.811 174.209 174.700 0.534 0.000 0.998 102 T CA -0.369 61.958 62.100 0.378 0.000 0.967 102 T CB 0.927 70.020 68.868 0.375 0.000 0.954 102 T HN 0.429 nan 8.240 nan 0.000 0.441 103 V N 6.172 126.393 119.914 0.512 0.000 2.881 103 V HA 0.490 4.610 4.120 0.000 0.000 0.303 103 V C 0.942 177.275 176.094 0.398 0.000 1.070 103 V CA -0.131 62.366 62.300 0.328 0.000 1.074 103 V CB 1.258 33.156 31.823 0.126 0.000 1.012 103 V HN 1.126 nan 8.190 nan 0.000 0.482 104 T N 5.571 120.321 114.554 0.326 0.000 2.908 104 T HA 0.148 4.498 4.350 0.000 0.000 0.301 104 T C -2.482 172.189 174.700 -0.048 0.000 1.019 104 T CA -0.880 61.333 62.100 0.188 0.000 1.152 104 T CB 0.296 69.245 68.868 0.136 0.000 0.966 104 T HN 0.620 nan 8.240 nan 0.000 0.540 105 P HA 0.022 nan 4.420 nan 0.000 0.261 105 P C -0.549 176.585 177.300 -0.277 0.000 1.165 105 P CA 0.218 63.033 63.100 -0.475 0.000 0.759 105 P CB -0.128 31.220 31.700 -0.587 0.000 0.772 106 Y N 2.281 122.564 120.300 -0.029 0.000 2.403 106 Y HA 0.423 4.973 4.550 0.000 0.000 0.323 106 Y C 1.462 177.434 175.900 0.119 0.000 1.226 106 Y CA -1.185 56.933 58.100 0.030 0.000 1.235 106 Y CB 0.163 38.647 38.460 0.041 0.000 1.248 106 Y HN 0.527 nan 8.280 nan 0.000 0.489 107 Y N 1.180 121.552 120.300 0.121 0.000 2.760 107 Y HA -0.461 4.089 4.550 0.000 0.000 0.484 107 Y C 1.350 177.246 175.900 -0.008 0.000 1.172 107 Y CA 2.451 60.594 58.100 0.071 0.000 2.808 107 Y CB -1.543 36.998 38.460 0.135 0.000 0.948 107 Y HN 0.827 nan 8.280 nan 0.000 0.551 108 N N 1.783 120.427 118.700 -0.093 0.000 2.461 108 N HA 0.019 4.759 4.740 0.000 0.000 0.188 108 N C -0.182 175.233 175.510 -0.158 0.000 1.134 108 N CA 1.070 54.013 53.050 -0.179 0.000 0.878 108 N CB -0.353 38.067 38.487 -0.112 0.000 0.972 108 N HN 0.550 nan 8.380 nan 0.000 0.456 109 R N 0.224 120.647 120.500 -0.128 0.000 3.127 109 R HA -0.096 4.244 4.340 0.000 0.000 0.247 109 R C -2.011 174.237 176.300 -0.087 0.000 0.896 109 R CA 0.446 56.489 56.100 -0.095 0.000 0.624 109 R CB -1.992 28.251 30.300 -0.094 0.000 1.154 109 R HN 0.477 nan 8.270 nan 0.000 0.474 110 P HA 0.023 nan 4.420 nan 0.000 0.272 110 P C 0.422 177.698 177.300 -0.040 0.000 1.230 110 P CA -0.169 62.883 63.100 -0.081 0.000 0.788 110 P CB 0.608 32.237 31.700 -0.119 0.000 0.949 111 S N 0.917 116.603 115.700 -0.022 0.000 2.617 111 S HA 0.036 4.506 4.470 0.000 0.000 0.259 111 S C 1.345 175.961 174.600 0.027 0.000 1.301 111 S CA -0.427 57.773 58.200 0.000 0.000 0.984 111 S CB 0.333 63.535 63.200 0.002 0.000 0.954 111 S HN 0.377 nan 8.310 nan 0.000 0.572 112 Q N 0.383 120.206 119.800 0.039 0.000 2.124 112 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 112 Q C 2.018 178.080 176.000 0.104 0.000 0.977 112 Q CA 1.953 57.798 55.803 0.071 0.000 0.850 112 Q CB -0.713 28.056 28.738 0.051 0.000 0.901 112 Q HN 0.940 nan 8.270 nan 0.000 0.429 113 E N 0.272 120.516 120.200 0.074 0.000 2.072 113 E HA -0.104 4.246 4.350 0.000 0.000 0.191 113 E C 1.980 178.664 176.600 0.140 0.000 0.985 113 E CA 1.502 57.965 56.400 0.104 0.000 0.801 113 E CB -0.715 29.017 29.700 0.053 0.000 0.750 113 E HN 0.351 nan 8.360 nan 0.000 0.452 114 G N 0.583 109.427 108.800 0.074 0.000 2.440 114 G HA2 -0.223 3.737 3.960 0.000 0.000 0.218 114 G HA3 -0.223 3.737 3.960 0.000 0.000 0.218 114 G C 1.372 176.298 174.900 0.045 0.000 1.154 114 G CA 0.929 46.052 45.100 0.039 0.000 0.767 114 G HN 0.263 nan 8.290 nan 0.000 0.552 115 L N -0.477 120.789 121.223 0.072 0.000 2.046 115 L HA 0.007 4.347 4.340 0.000 0.000 0.208 115 L C 2.436 179.446 176.870 0.233 0.000 1.077 115 L CA 1.092 55.995 54.840 0.105 0.000 0.747 115 L CB -1.408 40.778 42.059 0.211 0.000 0.896 115 L HN 0.409 nan 8.230 nan 0.000 0.432 116 Y N 0.495 120.882 120.300 0.144 0.000 2.097 116 Y HA -0.271 4.279 4.550 0.000 0.000 0.282 116 Y C 2.605 178.575 175.900 0.117 0.000 1.152 116 Y CA 1.757 59.947 58.100 0.150 0.000 1.136 116 Y CB -0.073 38.442 38.460 0.091 0.000 0.975 116 Y HN 0.240 nan 8.280 nan 0.000 0.498 117 Q N -0.955 118.885 119.800 0.067 0.000 2.167 117 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 117 Q C 2.123 178.075 176.000 -0.082 0.000 0.970 117 Q CA 1.842 57.620 55.803 -0.042 0.000 0.855 117 Q CB -0.699 28.077 28.738 0.063 0.000 0.911 117 Q HN 0.712 nan 8.270 nan 0.000 0.438 118 H N 0.068 119.039 119.070 -0.165 0.000 2.276 118 H HA -0.096 4.460 4.556 0.000 0.000 0.301 118 H C 1.508 176.687 175.328 -0.248 0.000 1.073 118 H CA 1.679 57.565 56.048 -0.270 0.000 1.311 118 H CB -0.299 29.198 29.762 -0.440 0.000 1.379 118 H HN 0.081 nan 8.280 nan 0.000 0.494 119 F N 0.917 120.733 119.950 -0.223 0.000 2.234 119 F HA 0.020 4.547 4.527 0.000 0.000 0.299 119 F C 2.631 178.294 175.800 -0.228 0.000 1.087 119 F CA 1.258 59.112 58.000 -0.243 0.000 1.340 119 F CB -0.386 38.578 39.000 -0.060 0.000 1.031 119 F HN 0.204 nan 8.300 nan 0.000 0.500 120 K N 0.525 120.852 120.400 -0.122 0.000 2.025 120 K HA -0.123 4.197 4.320 0.000 0.000 0.207 120 K C 2.304 178.845 176.600 -0.099 0.000 1.049 120 K CA 1.195 57.364 56.287 -0.196 0.000 0.933 120 K CB -0.283 31.938 32.500 -0.466 0.000 0.714 120 K HN 0.169 nan 8.250 nan 0.000 0.438 121 A N 1.272 124.025 122.820 -0.113 0.000 1.902 121 A HA -0.133 4.187 4.320 0.000 0.000 0.217 121 A C 2.067 179.639 177.584 -0.019 0.000 1.181 121 A CA 1.428 53.437 52.037 -0.047 0.000 0.623 121 A CB -0.552 18.375 19.000 -0.121 0.000 0.818 121 A HN 0.343 nan 8.150 nan 0.000 0.443 122 I N -0.213 120.285 120.570 -0.119 0.000 2.142 122 I HA -0.292 3.878 4.170 0.000 0.000 0.240 122 I C 2.988 179.129 176.117 0.040 0.000 1.078 122 I CA 1.168 62.425 61.300 -0.072 0.000 1.343 122 I CB -0.370 37.558 38.000 -0.119 0.000 1.046 122 I HN 0.344 nan 8.210 nan 0.000 0.405 123 A N 0.230 123.069 122.820 0.032 0.000 1.940 123 A HA -0.244 4.076 4.320 0.000 0.000 0.219 123 A C 2.161 179.774 177.584 0.049 0.000 1.176 123 A CA 1.810 53.870 52.037 0.038 0.000 0.631 123 A CB -0.631 18.381 19.000 0.020 0.000 0.814 123 A HN 0.486 nan 8.150 nan 0.000 0.446 124 E N -1.505 118.738 120.200 0.071 0.000 2.418 124 E HA -0.113 4.237 4.350 0.000 0.000 0.197 124 E C 0.618 177.214 176.600 -0.008 0.000 1.026 124 E CA 0.593 57.020 56.400 0.046 0.000 0.862 124 E CB -0.065 29.669 29.700 0.056 0.000 0.799 124 E HN 0.796 nan 8.360 nan 0.000 0.518 125 H N -1.090 117.969 119.070 -0.018 0.000 2.505 125 H HA 0.224 4.780 4.556 0.000 0.000 0.289 125 H C -0.413 174.913 175.328 -0.002 0.000 1.052 125 H CA 0.326 56.367 56.048 -0.012 0.000 1.156 125 H CB 0.881 30.631 29.762 -0.019 0.000 1.507 125 H HN -0.112 nan 8.280 nan 0.000 0.548 126 T N -1.595 112.998 114.554 0.065 0.000 2.840 126 T HA 0.111 4.461 4.350 0.000 0.000 0.317 126 T C -0.313 174.405 174.700 0.031 0.000 1.401 126 T CA -0.692 61.439 62.100 0.051 0.000 1.028 126 T CB 1.326 70.238 68.868 0.072 0.000 1.317 126 T HN 0.023 nan 8.240 nan 0.000 0.495 127 D N 1.219 121.638 120.400 0.031 0.000 2.367 127 D HA 0.151 4.791 4.640 0.000 0.000 0.207 127 D C 0.511 176.834 176.300 0.037 0.000 1.034 127 D CA 0.051 54.068 54.000 0.028 0.000 0.861 127 D CB 0.273 41.088 40.800 0.024 0.000 0.943 127 D HN 0.198 nan 8.370 nan 0.000 0.515 128 L N 2.421 123.673 121.223 0.049 0.000 2.490 128 L HA 0.136 4.476 4.340 0.000 0.000 0.274 128 L C -2.004 174.882 176.870 0.027 0.000 1.201 128 L CA -1.571 53.302 54.840 0.055 0.000 0.869 128 L CB -0.477 41.626 42.059 0.073 0.000 1.123 128 L HN -0.226 nan 8.230 nan 0.000 0.484 129 P HA 0.030 nan 4.420 nan 0.000 0.265 129 P C -0.845 176.378 177.300 -0.128 0.000 1.193 129 P CA -0.010 63.041 63.100 -0.083 0.000 0.765 129 P CB 0.419 32.040 31.700 -0.131 0.000 0.823 130 Q N 2.645 122.354 119.800 -0.153 0.000 2.331 130 Q HA 0.450 4.790 4.340 0.000 0.000 0.267 130 Q C -0.321 175.549 176.000 -0.216 0.000 1.006 130 Q CA -0.421 55.307 55.803 -0.125 0.000 0.818 130 Q CB 1.819 30.526 28.738 -0.052 0.000 1.276 130 Q HN 0.461 nan 8.270 nan 0.000 0.450 131 I N 3.546 123.992 120.570 -0.208 0.000 2.328 131 I HA 0.132 4.302 4.170 0.000 0.000 0.287 131 I C -0.161 175.875 176.117 -0.136 0.000 1.012 131 I CA -0.853 60.311 61.300 -0.227 0.000 1.195 131 I CB 0.735 38.599 38.000 -0.227 0.000 1.350 131 I HN 0.239 nan 8.210 nan 0.000 0.464 132 L N 7.034 128.146 121.223 -0.185 0.000 2.499 132 L HA 0.021 4.361 4.340 0.000 0.000 0.281 132 L C -0.434 176.453 176.870 0.029 0.000 1.234 132 L CA 0.518 55.210 54.840 -0.248 0.000 0.839 132 L CB -0.422 41.461 42.059 -0.292 0.000 1.104 132 L HN 0.414 nan 8.230 nan 0.000 0.500 133 Y N 2.822 123.087 120.300 -0.058 0.000 2.330 133 Y HA 0.405 4.955 4.550 0.000 0.000 0.324 133 Y C -0.966 174.999 175.900 0.110 0.000 1.093 133 Y CA -1.797 56.329 58.100 0.044 0.000 1.103 133 Y CB 1.157 39.659 38.460 0.071 0.000 1.183 133 Y HN 0.706 nan 8.280 nan 0.000 0.433 134 N N 4.373 123.171 118.700 0.164 0.000 2.442 134 N HA 0.566 5.306 4.740 0.000 0.000 0.274 134 N C -2.040 173.471 175.510 0.000 0.000 1.002 134 N CA -0.340 52.729 53.050 0.032 0.000 0.910 134 N CB 1.828 40.375 38.487 0.100 0.000 1.244 134 N HN 0.472 nan 8.380 nan 0.000 0.492 135 V N 6.853 126.702 119.914 -0.108 0.000 2.666 135 V HA 0.395 4.515 4.120 0.000 0.000 0.261 135 V C -2.054 174.023 176.094 -0.029 0.000 0.892 135 V CA -1.450 60.821 62.300 -0.049 0.000 0.937 135 V CB 1.456 33.239 31.823 -0.065 0.000 1.063 135 V HN 0.612 nan 8.190 nan 0.000 0.494 136 P HA -0.151 nan 4.420 nan 0.000 0.217 136 P C 1.791 179.101 177.300 0.016 0.000 1.148 136 P CA 2.130 65.237 63.100 0.012 0.000 0.828 136 P CB 0.184 31.896 31.700 0.019 0.000 0.783 137 S N -1.264 114.445 115.700 0.015 0.000 2.453 137 S HA -0.049 4.421 4.470 0.000 0.000 0.231 137 S C 1.882 176.500 174.600 0.029 0.000 1.005 137 S CA 0.621 58.832 58.200 0.019 0.000 0.949 137 S CB -0.619 62.587 63.200 0.010 0.000 0.774 137 S HN 0.151 nan 8.310 nan 0.000 0.510 138 R N 0.745 121.262 120.500 0.028 0.000 2.128 138 R HA 0.082 4.422 4.340 0.000 0.000 0.211 138 R C 2.551 178.883 176.300 0.053 0.000 1.067 138 R CA 1.464 57.584 56.100 0.033 0.000 1.010 138 R CB -0.418 29.895 30.300 0.022 0.000 0.922 138 R HN 0.713 nan 8.270 nan 0.000 0.457 139 T N -3.548 111.039 114.554 0.055 0.000 3.039 139 T HA 0.167 4.517 4.350 0.000 0.000 0.250 139 T C 1.460 176.216 174.700 0.094 0.000 1.052 139 T CA 0.675 62.840 62.100 0.109 0.000 1.125 139 T CB 0.647 69.557 68.868 0.071 0.000 0.908 139 T HN 0.338 nan 8.240 nan 0.000 0.473 140 G N 0.565 109.397 108.800 0.053 0.000 2.136 140 G HA2 -0.208 3.752 3.960 0.000 0.000 0.242 140 G HA3 -0.208 3.752 3.960 0.000 0.000 0.242 140 G C 0.134 175.042 174.900 0.013 0.000 0.989 140 G CA -0.071 45.047 45.100 0.031 0.000 0.682 140 G HN 1.077 nan 8.290 nan 0.000 0.522 141 C N 0.059 119.369 119.300 0.017 0.000 2.880 141 C HA 0.746 5.206 4.460 0.000 0.000 0.320 141 C C -1.553 173.452 174.990 0.025 0.000 1.176 141 C CA -0.543 58.482 59.018 0.012 0.000 1.390 141 C CB 2.100 29.840 27.740 0.001 0.000 1.846 141 C HN 0.440 nan 8.230 nan 0.000 0.478 142 D N 3.978 124.398 120.400 0.033 0.000 2.473 142 D HA 0.339 4.979 4.640 0.000 0.000 0.253 142 D C -0.991 175.347 176.300 0.064 0.000 1.233 142 D CA -0.227 53.799 54.000 0.044 0.000 0.908 142 D CB 1.453 42.273 40.800 0.034 0.000 1.170 142 D HN 0.581 nan 8.370 nan 0.000 0.558 143 L N 5.244 126.521 121.223 0.090 0.000 2.407 143 L HA 0.326 4.666 4.340 0.000 0.000 0.282 143 L C -0.673 176.251 176.870 0.090 0.000 1.110 143 L CA -0.020 54.890 54.840 0.116 0.000 0.863 143 L CB -0.047 42.108 42.059 0.160 0.000 1.207 143 L HN 0.382 nan 8.230 nan 0.000 0.454 144 L N 7.486 128.753 121.223 0.073 0.000 2.436 144 L HA 0.244 4.584 4.340 0.000 0.000 0.265 144 L C -1.037 175.862 176.870 0.048 0.000 1.168 144 L CA -1.569 53.302 54.840 0.052 0.000 0.815 144 L CB 0.121 42.201 42.059 0.036 0.000 1.109 144 L HN 0.457 nan 8.230 nan 0.000 0.462 145 P HA -0.235 nan 4.420 nan 0.000 0.217 145 P C 1.488 178.788 177.300 -0.001 0.000 1.151 145 P CA 1.134 64.246 63.100 0.019 0.000 0.849 145 P CB 0.173 31.878 31.700 0.008 0.000 0.787 146 E N -0.843 119.356 120.200 -0.001 0.000 2.077 146 E HA -0.180 4.170 4.350 0.000 0.000 0.193 146 E C 1.814 178.409 176.600 -0.008 0.000 0.989 146 E CA 2.130 58.521 56.400 -0.014 0.000 0.800 146 E CB -1.832 27.859 29.700 -0.015 0.000 0.746 146 E HN 0.346 nan 8.360 nan 0.000 0.452 147 T N 0.141 114.710 114.554 0.025 0.000 2.904 147 T HA -0.045 4.305 4.350 0.000 0.000 0.267 147 T C 1.983 176.731 174.700 0.079 0.000 1.059 147 T CA 1.167 63.308 62.100 0.068 0.000 1.137 147 T CB -0.254 68.684 68.868 0.116 0.000 0.879 147 T HN 0.257 nan 8.240 nan 0.000 0.467 148 V N 1.708 121.645 119.914 0.039 0.000 2.343 148 V HA -0.092 4.028 4.120 0.000 0.000 0.247 148 V C 2.904 178.925 176.094 -0.122 0.000 1.051 148 V CA 1.937 64.234 62.300 -0.005 0.000 1.036 148 V CB -1.420 30.410 31.823 0.012 0.000 0.654 148 V HN 0.575 nan 8.190 nan 0.000 0.451 149 G N -0.449 108.278 108.800 -0.122 0.000 2.446 149 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 149 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 149 G C 1.762 176.606 174.900 -0.094 0.000 1.168 149 G CA 0.669 45.675 45.100 -0.157 0.000 0.771 149 G HN 0.319 nan 8.290 nan 0.000 0.551 150 R N -0.284 120.203 120.500 -0.022 0.000 2.083 150 R HA 0.020 4.360 4.340 0.000 0.000 0.237 150 R C 2.680 179.077 176.300 0.163 0.000 1.137 150 R CA 1.149 57.275 56.100 0.044 0.000 0.951 150 R CB -0.563 29.744 30.300 0.011 0.000 0.851 150 R HN 0.394 nan 8.270 nan 0.000 0.434 151 L N -0.218 121.105 121.223 0.167 0.000 2.217 151 L HA -0.039 4.301 4.340 0.000 0.000 0.211 151 L C 2.427 179.334 176.870 0.061 0.000 1.107 151 L CA 0.757 55.690 54.840 0.154 0.000 0.783 151 L CB -0.330 41.806 42.059 0.128 0.000 0.919 151 L HN 0.169 nan 8.230 nan 0.000 0.442 152 A N -0.173 122.612 122.820 -0.058 0.000 2.121 152 A HA -0.159 4.161 4.320 0.000 0.000 0.218 152 A C 2.184 179.756 177.584 -0.020 0.000 1.154 152 A CA 1.156 53.119 52.037 -0.123 0.000 0.679 152 A CB -0.273 18.344 19.000 -0.638 0.000 0.795 152 A HN 0.318 nan 8.150 nan 0.000 0.458 153 K N -0.327 120.075 120.400 0.003 0.000 2.366 153 K HA 0.092 4.412 4.320 0.000 0.000 0.198 153 K C -0.077 176.554 176.600 0.051 0.000 1.044 153 K CA 0.082 56.386 56.287 0.028 0.000 0.973 153 K CB 0.039 32.559 32.500 0.035 0.000 0.767 153 K HN 0.297 nan 8.250 nan 0.000 0.475 154 V N 2.107 122.058 119.914 0.061 0.000 2.529 154 V HA -0.100 4.020 4.120 0.000 0.000 0.292 154 V C 1.447 177.569 176.094 0.047 0.000 1.028 154 V CA 0.228 62.557 62.300 0.048 0.000 1.074 154 V CB 1.166 33.009 31.823 0.032 0.000 0.958 154 V HN 0.113 nan 8.190 nan 0.000 0.481 155 K N 4.445 124.867 120.400 0.037 0.000 2.103 155 K HA -0.191 4.129 4.320 0.000 0.000 0.207 155 K C 1.747 178.365 176.600 0.030 0.000 1.048 155 K CA 1.978 58.286 56.287 0.035 0.000 0.930 155 K CB -0.503 32.013 32.500 0.026 0.000 0.716 155 K HN 0.829 nan 8.250 nan 0.000 0.444 156 N N 0.214 118.927 118.700 0.022 0.000 2.396 156 N HA 0.085 4.825 4.740 0.000 0.000 0.180 156 N C 0.150 175.653 175.510 -0.011 0.000 1.028 156 N CA 0.706 53.760 53.050 0.007 0.000 0.893 156 N CB -0.148 38.346 38.487 0.010 0.000 0.967 156 N HN 0.435 nan 8.380 nan 0.000 0.440 157 I N 1.612 122.194 120.570 0.020 0.000 2.297 157 I HA 0.122 4.292 4.170 0.000 0.000 0.291 157 I C 0.592 176.768 176.117 0.098 0.000 1.033 157 I CA -0.329 60.988 61.300 0.029 0.000 1.253 157 I CB 0.970 39.009 38.000 0.065 0.000 1.396 157 I HN 0.008 nan 8.210 nan 0.000 0.476 158 I N 2.370 122.874 120.570 -0.110 0.000 4.240 158 I HA 0.648 4.818 4.170 0.000 0.000 0.331 158 I C 0.559 176.178 176.117 -0.830 0.000 1.381 158 I CA -0.143 60.997 61.300 -0.267 0.000 1.136 158 I CB 0.566 38.377 38.000 -0.315 0.000 1.137 158 I HN 0.473 nan 8.210 nan 0.000 0.411 159 G N 0.706 108.889 108.800 -1.028 0.000 2.441 159 G HA2 0.615 4.575 3.960 0.000 0.000 0.294 159 G HA3 0.615 4.575 3.960 0.000 0.000 0.294 159 G C -2.208 172.326 174.900 -0.610 0.000 1.393 159 G CA -0.558 43.753 45.100 -1.314 0.000 0.796 159 G HN 0.174 nan 8.290 nan 0.000 0.494 160 I N -0.159 120.226 120.570 -0.308 0.000 2.619 160 I HA 0.593 4.763 4.170 0.000 0.000 0.292 160 I C -0.613 175.513 176.117 0.015 0.000 1.100 160 I CA -1.009 60.282 61.300 -0.014 0.000 1.043 160 I CB 2.088 40.203 38.000 0.192 0.000 1.239 160 I HN 0.454 nan 8.210 nan 0.000 0.420 161 K N 6.718 127.134 120.400 0.027 0.000 2.263 161 K HA 0.225 4.545 4.320 0.000 0.000 0.282 161 K C -0.669 176.002 176.600 0.119 0.000 1.089 161 K CA -0.358 55.933 56.287 0.006 0.000 0.907 161 K CB 0.636 33.072 32.500 -0.105 0.000 1.148 161 K HN 0.446 nan 8.250 nan 0.000 0.470 162 E N 3.449 123.688 120.200 0.065 0.000 2.046 162 E HA 0.206 4.556 4.350 0.000 0.000 0.279 162 E C -0.716 175.914 176.600 0.050 0.000 0.989 162 E CA -0.131 56.349 56.400 0.134 0.000 0.798 162 E CB 1.542 31.422 29.700 0.301 0.000 1.086 162 E HN 0.703 nan 8.360 nan 0.000 0.399 163 A N 3.129 126.013 122.820 0.108 0.000 2.637 163 A HA 0.073 4.393 4.320 0.000 0.000 0.293 163 A C 1.435 179.049 177.584 0.049 0.000 1.216 163 A CA 0.119 52.197 52.037 0.070 0.000 0.956 163 A CB -0.198 18.903 19.000 0.168 0.000 1.174 163 A HN 0.529 nan 8.150 nan 0.000 0.525 164 T N -3.802 110.790 114.554 0.063 0.000 2.904 164 T HA 0.237 4.587 4.350 0.000 0.000 0.267 164 T C 1.710 176.424 174.700 0.024 0.000 1.059 164 T CA 1.305 63.432 62.100 0.046 0.000 1.137 164 T CB -0.357 68.548 68.868 0.062 0.000 0.879 164 T HN 1.638 nan 8.240 nan 0.000 0.467 165 G N 1.611 110.430 108.800 0.033 0.000 2.162 165 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 165 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 165 G C -0.009 174.916 174.900 0.042 0.000 0.976 165 G CA 0.084 45.196 45.100 0.020 0.000 0.655 165 G HN 0.791 nan 8.290 nan 0.000 0.533 166 N N 0.453 119.190 118.700 0.063 0.000 2.485 166 N HA 0.487 5.228 4.740 0.000 0.000 0.243 166 N C 1.458 177.008 175.510 0.067 0.000 0.987 166 N CA -0.591 52.489 53.050 0.050 0.000 0.940 166 N CB 0.727 39.237 38.487 0.039 0.000 1.122 166 N HN 0.159 nan 8.380 nan 0.000 0.509 167 L N 1.815 123.063 121.223 0.043 0.000 2.395 167 L HA -0.047 4.293 4.340 0.000 0.000 0.218 167 L C 2.088 178.932 176.870 -0.044 0.000 1.130 167 L CA 0.885 55.736 54.840 0.017 0.000 0.826 167 L CB -0.410 41.649 42.059 -0.001 0.000 0.941 167 L HN 0.581 nan 8.230 nan 0.000 0.451 168 T N -3.215 111.324 114.554 -0.025 0.000 2.929 168 T HA -0.154 4.196 4.350 0.000 0.000 0.271 168 T C 1.972 176.648 174.700 -0.041 0.000 1.085 168 T CA 0.553 62.630 62.100 -0.038 0.000 1.125 168 T CB -0.226 68.630 68.868 -0.021 0.000 0.874 168 T HN 0.197 nan 8.240 nan 0.000 0.494 169 R N 0.813 121.303 120.500 -0.017 0.000 2.148 169 R HA 0.106 4.446 4.340 0.000 0.000 0.227 169 R C 2.455 178.726 176.300 -0.050 0.000 1.103 169 R CA 0.575 56.676 56.100 0.001 0.000 0.983 169 R CB -1.192 29.151 30.300 0.071 0.000 0.874 169 R HN 0.416 nan 8.270 nan 0.000 0.451 170 V N 2.073 121.884 119.914 -0.170 0.000 2.233 170 V HA -0.245 3.875 4.120 0.000 0.000 0.247 170 V C 1.957 177.945 176.094 -0.176 0.000 1.050 170 V CA 1.844 63.948 62.300 -0.325 0.000 1.010 170 V CB -0.439 31.015 31.823 -0.616 0.000 0.637 170 V HN 0.335 nan 8.190 nan 0.000 0.444 171 N N -0.613 118.000 118.700 -0.145 0.000 2.457 171 N HA -0.092 4.648 4.740 0.000 0.000 0.180 171 N C 1.902 177.377 175.510 -0.058 0.000 1.050 171 N CA 0.733 53.726 53.050 -0.095 0.000 0.906 171 N CB 0.013 38.445 38.487 -0.092 0.000 0.968 171 N HN 0.613 nan 8.380 nan 0.000 0.445 172 Q N 0.387 120.158 119.800 -0.049 0.000 2.123 172 Q HA 0.058 4.398 4.340 0.000 0.000 0.199 172 Q C 1.985 177.971 176.000 -0.024 0.000 0.966 172 Q CA 0.815 56.600 55.803 -0.030 0.000 0.845 172 Q CB 0.177 28.903 28.738 -0.019 0.000 0.907 172 Q HN 0.357 nan 8.270 nan 0.000 0.439 173 I N 0.630 121.193 120.570 -0.012 0.000 2.286 173 I HA -0.241 3.929 4.170 0.000 0.000 0.245 173 I C 2.455 178.564 176.117 -0.013 0.000 1.104 173 I CA 0.947 62.247 61.300 -0.001 0.000 1.397 173 I CB -0.160 37.881 38.000 0.068 0.000 1.072 173 I HN 0.113 nan 8.210 nan 0.000 0.417 174 K N 1.555 121.956 120.400 0.002 0.000 2.097 174 K HA -0.233 4.087 4.320 0.000 0.000 0.206 174 K C 1.947 178.544 176.600 -0.005 0.000 1.049 174 K CA 1.788 58.086 56.287 0.019 0.000 0.933 174 K CB -0.067 32.432 32.500 -0.002 0.000 0.717 174 K HN 0.477 nan 8.250 nan 0.000 0.442 175 E N -0.072 120.114 120.200 -0.023 0.000 2.482 175 E HA -0.136 4.214 4.350 0.000 0.000 0.196 175 E C 1.210 177.788 176.600 -0.036 0.000 1.047 175 E CA 0.488 56.873 56.400 -0.025 0.000 0.869 175 E CB 0.188 29.872 29.700 -0.027 0.000 0.836 175 E HN 0.192 nan 8.360 nan 0.000 0.520 176 L N 0.974 122.164 121.223 -0.055 0.000 2.638 176 L HA 0.201 4.541 4.340 0.000 0.000 0.232 176 L C 0.552 177.349 176.870 -0.122 0.000 1.099 176 L CA 0.105 54.898 54.840 -0.078 0.000 0.883 176 L CB 1.225 43.235 42.059 -0.081 0.000 1.136 176 L HN 0.202 nan 8.230 nan 0.000 0.492 177 V N -4.074 115.758 119.914 -0.136 0.000 3.113 177 V HA 0.780 4.900 4.120 0.000 0.000 0.316 177 V C 0.349 176.406 176.094 -0.063 0.000 1.125 177 V CA -0.750 61.427 62.300 -0.206 0.000 1.026 177 V CB 1.473 32.996 31.823 -0.499 0.000 1.080 177 V HN 0.121 nan 8.190 nan 0.000 0.444 178 S N 0.285 115.969 115.700 -0.026 0.000 2.608 178 S HA 0.365 4.835 4.470 0.000 0.000 0.261 178 S C 1.108 175.770 174.600 0.103 0.000 1.314 178 S CA 0.663 58.888 58.200 0.042 0.000 0.992 178 S CB 0.683 63.912 63.200 0.048 0.000 0.935 178 S HN 1.574 nan 8.310 nan 0.000 0.564 179 D N 0.358 120.810 120.400 0.087 0.000 2.264 179 D HA -0.028 4.612 4.640 0.000 0.000 0.208 179 D C 1.053 177.418 176.300 0.107 0.000 0.966 179 D CA 1.224 55.287 54.000 0.104 0.000 0.864 179 D CB -0.927 39.917 40.800 0.074 0.000 0.933 179 D HN 0.864 nan 8.370 nan 0.000 0.499 180 D N -2.052 118.401 120.400 0.089 0.000 2.339 180 D HA 0.146 4.786 4.640 0.000 0.000 0.217 180 D C 0.249 176.576 176.300 0.045 0.000 1.050 180 D CA -0.682 53.340 54.000 0.037 0.000 0.856 180 D CB -0.626 40.191 40.800 0.029 0.000 0.922 180 D HN 0.460 nan 8.370 nan 0.000 0.518 181 F N 1.329 121.266 119.950 -0.022 0.000 2.495 181 F HA 0.280 4.807 4.527 0.000 0.000 0.365 181 F C -0.037 175.767 175.800 0.007 0.000 1.090 181 F CA -0.664 57.327 58.000 -0.015 0.000 1.235 181 F CB 0.869 39.877 39.000 0.013 0.000 1.119 181 F HN -0.266 nan 8.300 nan 0.000 0.562 182 V N 7.379 127.008 119.914 -0.474 0.000 2.439 182 V HA 0.283 4.403 4.120 0.000 0.000 0.282 182 V C -0.661 175.414 176.094 -0.031 0.000 1.039 182 V CA -0.717 61.445 62.300 -0.230 0.000 0.913 182 V CB 1.288 32.952 31.823 -0.265 0.000 0.983 182 V HN 0.418 nan 8.190 nan 0.000 0.460 183 L N 7.144 128.624 121.223 0.428 0.000 2.298 183 L HA 0.547 4.887 4.340 0.000 0.000 0.284 183 L C -0.480 176.656 176.870 0.444 0.000 1.013 183 L CA -0.609 54.472 54.840 0.402 0.000 0.824 183 L CB 1.095 43.366 42.059 0.354 0.000 1.221 183 L HN 0.330 nan 8.230 nan 0.000 0.418 184 L N 1.893 123.254 121.223 0.229 0.000 2.333 184 L HA 0.472 4.812 4.340 0.000 0.000 0.280 184 L C 0.548 177.131 176.870 -0.478 0.000 1.004 184 L CA -0.187 54.639 54.840 -0.023 0.000 0.820 184 L CB 1.795 43.827 42.059 -0.046 0.000 1.247 184 L HN 0.615 nan 8.230 nan 0.000 0.416 185 S N 1.493 116.593 115.700 -1.000 0.000 2.562 185 S HA 0.447 4.917 4.470 0.000 0.000 0.281 185 S C 0.891 175.221 174.600 -0.449 0.000 1.333 185 S CA 0.234 57.740 58.200 -1.158 0.000 1.052 185 S CB 0.707 63.328 63.200 -0.964 0.000 0.884 185 S HN 0.841 nan 8.310 nan 0.000 0.506 186 G N 2.267 110.886 108.800 -0.302 0.000 3.863 186 G HA2 0.279 4.239 3.960 0.000 0.000 0.290 186 G HA3 0.279 4.239 3.960 0.000 0.000 0.290 186 G C -0.621 174.234 174.900 -0.075 0.000 1.018 186 G CA -0.335 44.691 45.100 -0.124 0.000 0.824 186 G HN 0.706 nan 8.290 nan 0.000 0.507 187 D N -0.402 119.921 120.400 -0.129 0.000 2.336 187 D HA 0.201 4.841 4.640 0.000 0.000 0.248 187 D C 0.617 176.845 176.300 -0.120 0.000 1.326 187 D CA -0.498 53.430 54.000 -0.120 0.000 0.973 187 D CB 0.986 41.715 40.800 -0.119 0.000 1.255 187 D HN -0.144 nan 8.370 nan 0.000 0.558 188 D N 2.336 122.709 120.400 -0.044 0.000 2.158 188 D HA -0.204 4.436 4.640 0.000 0.000 0.197 188 D C 1.772 177.794 176.300 -0.463 0.000 0.995 188 D CA 1.321 55.305 54.000 -0.027 0.000 0.846 188 D CB 0.231 41.255 40.800 0.374 0.000 0.941 188 D HN 0.559 nan 8.370 nan 0.000 0.456 189 A N 0.584 123.202 122.820 -0.336 0.000 2.015 189 A HA -0.104 4.216 4.320 0.000 0.000 0.219 189 A C 2.113 179.537 177.584 -0.266 0.000 1.163 189 A CA 1.760 53.570 52.037 -0.378 0.000 0.646 189 A CB -0.099 18.823 19.000 -0.130 0.000 0.806 189 A HN 0.288 nan 8.150 nan 0.000 0.448 190 S N -1.741 113.857 115.700 -0.170 0.000 2.593 190 S HA 0.548 5.018 4.470 0.000 0.000 0.236 190 S C 1.491 176.085 174.600 -0.009 0.000 0.991 190 S CA 0.580 58.741 58.200 -0.065 0.000 0.963 190 S CB 0.232 63.424 63.200 -0.014 0.000 0.865 190 S HN 0.648 nan 8.310 nan 0.000 0.488 191 A N 1.898 124.673 122.820 -0.075 0.000 1.930 191 A HA 0.151 4.471 4.320 0.000 0.000 0.217 191 A C 2.035 179.681 177.584 0.104 0.000 1.175 191 A CA 1.244 53.273 52.037 -0.015 0.000 0.627 191 A CB -0.708 18.254 19.000 -0.063 0.000 0.815 191 A HN 0.525 nan 8.150 nan 0.000 0.443 192 L N 0.300 121.571 121.223 0.080 0.000 2.017 192 L HA -0.155 4.185 4.340 0.000 0.000 0.208 192 L C 1.616 178.569 176.870 0.138 0.000 1.073 192 L CA 2.432 57.361 54.840 0.148 0.000 0.745 192 L CB -0.788 41.360 42.059 0.148 0.000 0.894 192 L HN 0.333 nan 8.230 nan 0.000 0.432 193 D N -0.854 119.593 120.400 0.077 0.000 2.133 193 D HA -0.278 4.362 4.640 0.000 0.000 0.195 193 D C 2.058 178.386 176.300 0.047 0.000 0.997 193 D CA 1.642 55.656 54.000 0.024 0.000 0.840 193 D CB -0.406 40.403 40.800 0.014 0.000 0.947 193 D HN 0.405 nan 8.370 nan 0.000 0.452 194 F N 0.853 120.782 119.950 -0.035 0.000 2.095 194 F HA -0.174 4.353 4.527 0.000 0.000 0.298 194 F C 2.442 178.227 175.800 -0.024 0.000 1.104 194 F CA 1.373 59.356 58.000 -0.028 0.000 1.232 194 F CB -0.193 38.800 39.000 -0.012 0.000 0.987 194 F HN -0.136 nan 8.300 nan 0.000 0.475 195 M N -0.464 119.314 119.600 0.298 0.000 2.175 195 M HA -0.244 4.236 4.480 0.000 0.000 0.264 195 M C 2.311 178.693 176.300 0.137 0.000 1.063 195 M CA 1.721 57.162 55.300 0.236 0.000 1.119 195 M CB -0.603 32.177 32.600 0.300 0.000 1.377 195 M HN 0.266 nan 8.290 nan 0.000 0.415 196 Q N 0.770 120.554 119.800 -0.026 0.000 2.226 196 Q HA -0.125 4.215 4.340 0.000 0.000 0.204 196 Q C 1.649 177.427 176.000 -0.371 0.000 0.975 196 Q CA 1.055 56.519 55.803 -0.565 0.000 0.866 196 Q CB -0.001 28.242 28.738 -0.824 0.000 0.915 196 Q HN 0.520 nan 8.270 nan 0.000 0.440 197 L N -1.469 119.609 121.223 -0.242 0.000 2.554 197 L HA 0.146 4.486 4.340 0.000 0.000 0.226 197 L C 1.121 177.860 176.870 -0.218 0.000 1.137 197 L CA 0.621 55.322 54.840 -0.232 0.000 0.863 197 L CB 0.434 42.338 42.059 -0.258 0.000 0.985 197 L HN 0.469 nan 8.230 nan 0.000 0.451 198 G N -1.019 107.665 108.800 -0.194 0.000 2.198 198 G HA2 -0.159 3.801 3.960 0.000 0.000 0.156 198 G HA3 -0.159 3.801 3.960 0.000 0.000 0.156 198 G C 0.502 175.191 174.900 -0.351 0.000 1.012 198 G CA -0.473 44.503 45.100 -0.207 0.000 0.692 198 G HN 0.417 nan 8.290 nan 0.000 0.492 199 G N -0.829 107.804 108.800 -0.279 0.000 2.544 199 G HA2 0.466 4.426 3.960 0.000 0.000 0.242 199 G HA3 0.466 4.426 3.960 0.000 0.000 0.242 199 G C 0.323 175.169 174.900 -0.090 0.000 1.247 199 G CA 0.102 45.140 45.100 -0.103 0.000 0.840 199 G HN 0.457 nan 8.290 nan 0.000 0.578 200 H N -0.165 119.039 119.070 0.223 0.000 2.622 200 H HA 0.400 4.956 4.556 0.000 0.000 0.269 200 H C 1.327 176.730 175.328 0.125 0.000 0.977 200 H CA 0.640 56.775 56.048 0.145 0.000 1.179 200 H CB 0.941 30.767 29.762 0.106 0.000 1.458 200 H HN 0.860 nan 8.280 nan 0.000 0.531 201 G N -0.486 108.452 108.800 0.230 0.000 2.360 201 G HA2 0.290 4.250 3.960 0.000 0.000 0.276 201 G HA3 0.290 4.250 3.960 0.000 0.000 0.276 201 G C -1.915 173.013 174.900 0.047 0.000 1.256 201 G CA -0.052 45.126 45.100 0.131 0.000 0.890 201 G HN 0.141 nan 8.290 nan 0.000 0.486 202 V N 0.017 119.932 119.914 0.001 0.000 2.851 202 V HA 0.685 4.805 4.120 0.000 0.000 0.307 202 V C -1.147 174.914 176.094 -0.055 0.000 1.129 202 V CA -0.845 61.415 62.300 -0.067 0.000 0.932 202 V CB 1.667 33.467 31.823 -0.038 0.000 1.024 202 V HN 0.767 nan 8.190 nan 0.000 0.426 203 I N 5.677 126.191 120.570 -0.092 0.000 2.297 203 I HA 0.472 4.642 4.170 0.000 0.000 0.291 203 I C 0.202 176.287 176.117 -0.053 0.000 1.033 203 I CA 0.209 61.457 61.300 -0.086 0.000 1.253 203 I CB 1.516 39.433 38.000 -0.139 0.000 1.396 203 I HN 0.651 nan 8.210 nan 0.000 0.476 204 S N 4.674 120.365 115.700 -0.015 0.000 2.513 204 S HA 0.447 4.917 4.470 0.000 0.000 0.299 204 S C 0.621 175.259 174.600 0.064 0.000 1.087 204 S CA -0.688 57.541 58.200 0.048 0.000 1.012 204 S CB 1.925 65.167 63.200 0.070 0.000 1.044 204 S HN 0.346 nan 8.310 nan 0.000 0.485 205 V N 4.216 124.203 119.914 0.121 0.000 2.599 205 V HA -0.026 4.094 4.120 0.000 0.000 0.245 205 V C 2.499 178.647 176.094 0.089 0.000 1.046 205 V CA 1.893 64.249 62.300 0.094 0.000 1.065 205 V CB -0.999 30.884 31.823 0.101 0.000 0.703 205 V HN 0.947 nan 8.190 nan 0.000 0.464 206 T N 1.019 115.652 114.554 0.132 0.000 2.803 206 T HA -0.198 4.152 4.350 0.000 0.000 0.269 206 T C 2.004 176.758 174.700 0.090 0.000 1.052 206 T CA 1.623 63.775 62.100 0.087 0.000 1.136 206 T CB -0.383 68.517 68.868 0.054 0.000 0.864 206 T HN 0.551 nan 8.240 nan 0.000 0.467 207 A N 1.653 124.541 122.820 0.113 0.000 2.070 207 A HA -0.128 4.192 4.320 0.000 0.000 0.220 207 A C 2.076 179.828 177.584 0.279 0.000 1.159 207 A CA 1.634 53.762 52.037 0.152 0.000 0.656 207 A CB -0.791 18.273 19.000 0.107 0.000 0.800 207 A HN 0.550 nan 8.150 nan 0.000 0.453 208 N N -0.515 118.322 118.700 0.228 0.000 2.192 208 N HA -0.135 4.605 4.740 0.000 0.000 0.188 208 N C 1.253 176.891 175.510 0.215 0.000 1.013 208 N CA 2.070 55.282 53.050 0.269 0.000 0.863 208 N CB -0.043 38.520 38.487 0.127 0.000 0.990 208 N HN 0.565 nan 8.380 nan 0.000 0.430 209 V N -5.531 114.468 119.914 0.143 0.000 3.398 209 V HA 0.653 4.773 4.120 0.000 0.000 0.298 209 V C 0.313 176.480 176.094 0.121 0.000 1.496 209 V CA 0.157 62.490 62.300 0.055 0.000 1.044 209 V CB 0.522 32.333 31.823 -0.019 0.000 0.880 209 V HN 0.069 nan 8.190 nan 0.000 0.443 210 A N 0.076 122.992 122.820 0.160 0.000 3.045 210 A HA 0.872 5.192 4.320 0.000 0.000 0.244 210 A C 1.376 179.019 177.584 0.098 0.000 0.917 210 A CA 0.516 52.621 52.037 0.113 0.000 1.075 210 A CB 0.326 19.351 19.000 0.042 0.000 1.202 210 A HN 0.824 nan 8.150 nan 0.000 0.486 211 A N 0.066 122.954 122.820 0.113 0.000 1.933 211 A HA -0.099 4.221 4.320 0.000 0.000 0.218 211 A C 2.244 179.788 177.584 -0.066 0.000 1.175 211 A CA 2.007 54.032 52.037 -0.020 0.000 0.628 211 A CB -0.411 18.395 19.000 -0.323 0.000 0.814 211 A HN 0.635 nan 8.150 nan 0.000 0.444 212 R N -0.091 120.358 120.500 -0.084 0.000 2.062 212 R HA -0.108 4.232 4.340 0.000 0.000 0.231 212 R C 1.856 178.144 176.300 -0.019 0.000 1.136 212 R CA 1.843 57.905 56.100 -0.063 0.000 0.948 212 R CB -1.437 28.832 30.300 -0.051 0.000 0.845 212 R HN 0.721 nan 8.270 nan 0.000 0.430 213 D N 0.061 120.463 120.400 0.003 0.000 2.116 213 D HA -0.147 4.493 4.640 0.000 0.000 0.193 213 D C 2.008 178.324 176.300 0.026 0.000 0.998 213 D CA 1.741 55.750 54.000 0.015 0.000 0.836 213 D CB -0.198 40.614 40.800 0.020 0.000 0.951 213 D HN 0.266 nan 8.370 nan 0.000 0.449 214 M N 0.499 120.118 119.600 0.032 0.000 2.117 214 M HA -0.061 4.419 4.480 0.000 0.000 0.262 214 M C 2.319 178.641 176.300 0.037 0.000 1.065 214 M CA 0.742 56.072 55.300 0.050 0.000 1.114 214 M CB -1.029 31.608 32.600 0.061 0.000 1.361 214 M HN -0.049 nan 8.290 nan 0.000 0.408 215 A N -0.037 122.791 122.820 0.013 0.000 1.930 215 A HA -0.133 4.187 4.320 0.000 0.000 0.217 215 A C 2.290 179.876 177.584 0.003 0.000 1.175 215 A CA 2.369 54.406 52.037 0.001 0.000 0.627 215 A CB -1.065 17.922 19.000 -0.022 0.000 0.815 215 A HN 0.568 nan 8.150 nan 0.000 0.443 216 Q N -0.715 119.086 119.800 0.001 0.000 2.079 216 Q HA -0.008 4.332 4.340 0.000 0.000 0.200 216 Q C 2.200 178.206 176.000 0.011 0.000 0.974 216 Q CA 1.859 57.662 55.803 -0.001 0.000 0.840 216 Q CB -0.798 27.937 28.738 -0.006 0.000 0.898 216 Q HN 0.795 nan 8.270 nan 0.000 0.430 217 M N -0.273 119.345 119.600 0.030 0.000 2.117 217 M HA -0.153 4.327 4.480 0.000 0.000 0.262 217 M C 2.210 178.537 176.300 0.046 0.000 1.065 217 M CA 2.011 57.341 55.300 0.049 0.000 1.114 217 M CB -0.261 32.389 32.600 0.083 0.000 1.361 217 M HN 0.594 nan 8.290 nan 0.000 0.408 218 C N 0.226 119.554 119.300 0.047 0.000 2.446 218 C HA -0.069 4.391 4.460 0.000 0.000 0.279 218 C C 2.673 177.677 174.990 0.022 0.000 1.366 218 C CA 0.803 59.850 59.018 0.049 0.000 1.763 218 C CB -1.017 26.755 27.740 0.053 0.000 1.929 218 C HN 0.578 nan 8.230 nan 0.000 0.509 219 K N 0.902 121.307 120.400 0.009 0.000 2.007 219 K HA -0.033 4.287 4.320 0.000 0.000 0.206 219 K C 1.959 178.550 176.600 -0.016 0.000 1.047 219 K CA 1.102 57.388 56.287 -0.001 0.000 0.937 219 K CB -0.255 32.243 32.500 -0.003 0.000 0.718 219 K HN 0.409 nan 8.250 nan 0.000 0.438 220 L N 0.888 122.101 121.223 -0.017 0.000 2.043 220 L HA -0.234 4.106 4.340 0.000 0.000 0.212 220 L C 2.660 179.432 176.870 -0.164 0.000 1.075 220 L CA 1.527 56.353 54.840 -0.023 0.000 0.752 220 L CB -0.575 41.476 42.059 -0.013 0.000 0.891 220 L HN 0.301 nan 8.230 nan 0.000 0.432 221 A N -0.193 122.519 122.820 -0.181 0.000 1.898 221 A HA -0.127 4.193 4.320 0.000 0.000 0.216 221 A C 2.505 179.877 177.584 -0.353 0.000 1.181 221 A CA 1.608 53.421 52.037 -0.372 0.000 0.620 221 A CB -0.712 18.292 19.000 0.006 0.000 0.819 221 A HN 0.402 nan 8.150 nan 0.000 0.442 222 A N -0.340 122.409 122.820 -0.118 0.000 2.019 222 A HA -0.112 4.208 4.320 0.000 0.000 0.219 222 A C 1.727 179.255 177.584 -0.093 0.000 1.164 222 A CA 1.514 53.523 52.037 -0.046 0.000 0.644 222 A CB -0.376 18.633 19.000 0.015 0.000 0.805 222 A HN 0.639 nan 8.150 nan 0.000 0.449 223 E N -1.678 118.435 120.200 -0.145 0.000 2.479 223 E HA 0.292 4.642 4.350 0.000 0.000 0.193 223 E C 1.064 177.441 176.600 -0.371 0.000 1.049 223 E CA 0.244 56.556 56.400 -0.147 0.000 0.870 223 E CB 0.037 29.750 29.700 0.021 0.000 0.944 223 E HN 0.695 nan 8.360 nan 0.000 0.492 224 G N 1.730 110.215 108.800 -0.525 0.000 2.157 224 G HA2 -0.250 3.710 3.960 0.000 0.000 0.248 224 G HA3 -0.250 3.710 3.960 0.000 0.000 0.248 224 G C 0.063 174.560 174.900 -0.672 0.000 0.979 224 G CA -0.175 44.553 45.100 -0.620 0.000 0.650 224 G HN 0.407 nan 8.290 nan 0.000 0.529 225 H N 0.223 119.031 119.070 -0.438 0.000 2.799 225 H HA 0.367 4.923 4.556 0.000 0.000 0.225 225 H C 1.213 176.412 175.328 -0.215 0.000 1.904 225 H CA -0.397 55.518 56.048 -0.221 0.000 1.344 225 H CB -0.474 29.207 29.762 -0.135 0.000 1.744 225 H HN 0.335 nan 8.280 nan 0.000 0.542 226 F N 0.879 120.877 119.950 0.081 0.000 2.259 226 F HA -0.105 4.422 4.527 0.000 0.000 0.298 226 F C 2.527 178.367 175.800 0.067 0.000 1.088 226 F CA 0.913 58.950 58.000 0.062 0.000 1.358 226 F CB -0.159 38.860 39.000 0.032 0.000 1.040 226 F HN 0.457 nan 8.300 nan 0.000 0.505 227 A N 0.370 123.322 122.820 0.221 0.000 1.898 227 A HA -0.129 4.191 4.320 0.000 0.000 0.216 227 A C 2.188 179.836 177.584 0.107 0.000 1.181 227 A CA 1.987 54.112 52.037 0.146 0.000 0.620 227 A CB -1.273 17.796 19.000 0.116 0.000 0.819 227 A HN 0.365 nan 8.150 nan 0.000 0.442 228 E N -0.299 119.956 120.200 0.091 0.000 2.106 228 E HA 0.072 4.422 4.350 0.000 0.000 0.192 228 E C 2.249 178.882 176.600 0.054 0.000 0.984 228 E CA 1.784 58.213 56.400 0.049 0.000 0.806 228 E CB -1.114 28.589 29.700 0.004 0.000 0.750 228 E HN 0.977 nan 8.360 nan 0.000 0.458 229 A N 0.967 123.830 122.820 0.072 0.000 1.933 229 A HA -0.192 4.128 4.320 0.000 0.000 0.218 229 A C 2.341 179.992 177.584 0.112 0.000 1.175 229 A CA 1.596 53.684 52.037 0.085 0.000 0.628 229 A CB -0.312 18.743 19.000 0.092 0.000 0.814 229 A HN 0.419 nan 8.150 nan 0.000 0.444 230 R N -0.564 120.012 120.500 0.127 0.000 2.115 230 R HA -0.069 4.271 4.340 0.000 0.000 0.230 230 R C 2.007 178.366 176.300 0.099 0.000 1.111 230 R CA 1.327 57.499 56.100 0.120 0.000 0.976 230 R CB -0.663 29.705 30.300 0.113 0.000 0.870 230 R HN 0.437 nan 8.270 nan 0.000 0.445 231 V N 1.703 121.664 119.914 0.078 0.000 2.332 231 V HA -0.259 3.861 4.120 0.000 0.000 0.248 231 V C 2.318 178.448 176.094 0.061 0.000 1.055 231 V CA 1.774 64.109 62.300 0.059 0.000 1.038 231 V CB -0.419 31.426 31.823 0.037 0.000 0.651 231 V HN 0.259 nan 8.190 nan 0.000 0.450 232 I N -0.074 120.535 120.570 0.066 0.000 2.202 232 I HA -0.224 3.946 4.170 0.000 0.000 0.242 232 I C 2.472 178.651 176.117 0.103 0.000 1.091 232 I CA 1.749 63.089 61.300 0.067 0.000 1.368 232 I CB -0.660 37.376 38.000 0.060 0.000 1.058 232 I HN 0.399 nan 8.210 nan 0.000 0.410 233 N N 0.782 119.566 118.700 0.140 0.000 2.061 233 N HA -0.269 4.471 4.740 0.000 0.000 0.193 233 N C 1.944 177.577 175.510 0.206 0.000 1.030 233 N CA 1.646 54.822 53.050 0.211 0.000 0.856 233 N CB 0.024 38.629 38.487 0.195 0.000 1.023 233 N HN 0.433 nan 8.380 nan 0.000 0.424 234 Q N 0.256 120.152 119.800 0.160 0.000 2.124 234 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 234 Q C 2.155 178.290 176.000 0.225 0.000 0.977 234 Q CA 1.165 57.071 55.803 0.171 0.000 0.850 234 Q CB -0.061 28.755 28.738 0.130 0.000 0.901 234 Q HN 0.293 nan 8.270 nan 0.000 0.429 235 R N -0.100 120.489 120.500 0.148 0.000 2.092 235 R HA -0.120 4.220 4.340 0.000 0.000 0.231 235 R C 1.260 177.678 176.300 0.197 0.000 1.119 235 R CA 0.933 57.101 56.100 0.114 0.000 0.970 235 R CB 0.097 30.411 30.300 0.024 0.000 0.864 235 R HN 0.153 nan 8.270 nan 0.000 0.440 236 L N -0.092 121.197 121.223 0.110 0.000 2.567 236 L HA 0.100 4.440 4.340 0.000 0.000 0.225 236 L C 1.728 178.547 176.870 -0.084 0.000 1.119 236 L CA 0.723 55.537 54.840 -0.043 0.000 0.871 236 L CB -0.010 41.938 42.059 -0.184 0.000 1.036 236 L HN 0.217 nan 8.230 nan 0.000 0.459 237 M N 0.642 120.332 119.600 0.151 0.000 2.132 237 M HA -0.006 4.474 4.480 0.000 0.000 0.263 237 M C -0.762 175.608 176.300 0.117 0.000 1.065 237 M CA 1.888 57.339 55.300 0.253 0.000 1.122 237 M CB -1.196 31.530 32.600 0.210 0.000 1.365 237 M HN -0.039 nan 8.290 nan 0.000 0.411 238 P HA -0.156 nan 4.420 nan 0.000 0.217 238 P C 1.589 178.903 177.300 0.024 0.000 1.148 238 P CA 1.033 64.098 63.100 -0.059 0.000 0.828 238 P CB -0.152 31.405 31.700 -0.238 0.000 0.783 239 L N -1.251 119.984 121.223 0.020 0.000 2.027 239 L HA -0.146 4.194 4.340 0.000 0.000 0.206 239 L C 2.393 179.327 176.870 0.106 0.000 1.074 239 L CA 1.911 56.768 54.840 0.028 0.000 0.745 239 L CB -1.756 40.281 42.059 -0.037 0.000 0.898 239 L HN 0.097 nan 8.230 nan 0.000 0.433 240 H N -0.274 118.869 119.070 0.121 0.000 2.357 240 H HA -0.184 4.372 4.556 0.000 0.000 0.296 240 H C 2.036 177.483 175.328 0.198 0.000 1.108 240 H CA 2.074 58.213 56.048 0.152 0.000 1.273 240 H CB -0.329 29.492 29.762 0.098 0.000 1.367 240 H HN 0.511 nan 8.280 nan 0.000 0.498 241 N N -0.154 118.707 118.700 0.269 0.000 2.258 241 N HA -0.068 4.672 4.740 0.000 0.000 0.183 241 N C 1.698 177.341 175.510 0.221 0.000 1.029 241 N CA 0.315 53.484 53.050 0.199 0.000 0.857 241 N CB 0.270 38.822 38.487 0.109 0.000 1.008 241 N HN -0.001 nan 8.380 nan 0.000 0.433 242 K N 0.658 121.148 120.400 0.150 0.000 2.439 242 K HA 0.071 4.391 4.320 0.000 0.000 0.197 242 K C 1.007 177.664 176.600 0.095 0.000 1.041 242 K CA 0.263 56.612 56.287 0.103 0.000 0.970 242 K CB -0.145 32.388 32.500 0.054 0.000 0.773 242 K HN 0.131 nan 8.250 nan 0.000 0.479 243 L N -0.311 120.980 121.223 0.114 0.000 2.551 243 L HA 0.041 4.381 4.340 0.000 0.000 0.228 243 L C 0.668 177.352 176.870 -0.310 0.000 1.153 243 L CA 1.112 55.915 54.840 -0.062 0.000 0.851 243 L CB -0.548 41.459 42.059 -0.086 0.000 0.959 243 L HN 0.008 nan 8.230 nan 0.000 0.451 244 F N -3.130 116.847 119.950 0.045 0.000 2.735 244 F HA 0.193 4.720 4.527 0.000 0.000 0.304 244 F C 1.646 177.458 175.800 0.021 0.000 1.119 244 F CA -0.073 57.948 58.000 0.034 0.000 1.280 244 F CB -0.050 38.972 39.000 0.038 0.000 0.994 244 F HN -0.243 nan 8.300 nan 0.000 0.520 245 V N -0.013 119.974 119.914 0.121 0.000 2.490 245 V HA -0.115 4.005 4.120 0.000 0.000 0.250 245 V C 0.813 176.931 176.094 0.040 0.000 1.061 245 V CA 1.872 64.213 62.300 0.068 0.000 1.064 245 V CB -0.090 31.748 31.823 0.025 0.000 0.670 245 V HN 0.281 nan 8.190 nan 0.000 0.461 246 E N -0.594 119.620 120.200 0.022 0.000 2.359 246 E HA 0.401 4.751 4.350 0.000 0.000 0.266 246 E C -2.715 173.895 176.600 0.018 0.000 0.920 246 E CA -2.498 53.908 56.400 0.011 0.000 0.788 246 E CB 1.748 31.435 29.700 -0.022 0.000 1.279 246 E HN 0.056 nan 8.360 nan 0.000 0.438 247 P HA -0.125 nan 4.420 nan 0.000 0.261 247 P C -0.676 176.611 177.300 -0.021 0.000 1.183 247 P CA 0.402 63.524 63.100 0.036 0.000 0.761 247 P CB 0.216 31.934 31.700 0.030 0.000 0.785 248 N N 5.023 123.692 118.700 -0.052 0.000 2.454 248 N HA 0.005 4.745 4.740 0.000 0.000 0.260 248 N C -1.644 173.830 175.510 -0.059 0.000 1.218 248 N CA -0.974 51.975 53.050 -0.169 0.000 0.904 248 N CB 0.515 38.837 38.487 -0.274 0.000 1.065 248 N HN 0.254 nan 8.380 nan 0.000 0.462 249 P HA 0.206 nan 4.420 nan 0.000 0.257 249 P C 0.964 178.231 177.300 -0.054 0.000 1.737 249 P CA -0.084 62.963 63.100 -0.088 0.000 1.130 249 P CB 0.050 31.719 31.700 -0.052 0.000 1.572 250 I N 1.115 121.660 120.570 -0.042 0.000 2.127 250 I HA -0.166 4.004 4.170 0.000 0.000 0.241 250 I C -0.573 175.558 176.117 0.024 0.000 1.075 250 I CA 1.736 63.033 61.300 -0.005 0.000 1.334 250 I CB -1.924 36.069 38.000 -0.012 0.000 1.040 250 I HN 0.078 nan 8.210 nan 0.000 0.405 251 P HA -0.133 nan 4.420 nan 0.000 0.216 251 P C 1.981 179.333 177.300 0.086 0.000 1.153 251 P CA 1.062 64.186 63.100 0.041 0.000 0.848 251 P CB 0.049 31.730 31.700 -0.033 0.000 0.787 252 V N -0.200 119.706 119.914 -0.013 0.000 2.667 252 V HA -0.173 3.947 4.120 0.000 0.000 0.252 252 V C 2.027 178.123 176.094 0.003 0.000 1.065 252 V CA 1.802 64.094 62.300 -0.013 0.000 1.083 252 V CB -0.794 30.989 31.823 -0.066 0.000 0.692 252 V HN 0.030 nan 8.190 nan 0.000 0.468 253 K N -1.336 119.075 120.400 0.019 0.000 2.103 253 K HA -0.198 4.122 4.320 0.000 0.000 0.204 253 K C 1.826 178.442 176.600 0.026 0.000 1.052 253 K CA 1.792 58.086 56.287 0.011 0.000 0.945 253 K CB -0.305 32.207 32.500 0.020 0.000 0.722 253 K HN 0.685 nan 8.250 nan 0.000 0.443 254 W N 1.602 122.872 121.300 -0.050 0.000 2.358 254 W HA -0.202 4.458 4.660 0.000 0.000 0.303 254 W C 2.069 178.560 176.519 -0.047 0.000 1.208 254 W CA 2.064 59.383 57.345 -0.044 0.000 1.274 254 W CB -0.284 29.153 29.460 -0.039 0.000 1.138 254 W HN 0.052 nan 8.180 nan 0.000 0.515 255 A N -0.419 122.359 122.820 -0.069 0.000 1.902 255 A HA -0.228 4.092 4.320 0.000 0.000 0.217 255 A C 2.012 179.400 177.584 -0.327 0.000 1.181 255 A CA 1.882 53.770 52.037 -0.248 0.000 0.623 255 A CB -1.529 17.467 19.000 -0.008 0.000 0.818 255 A HN 0.410 nan 8.150 nan 0.000 0.443 256 C N -0.604 118.563 119.300 -0.221 0.000 2.413 256 C HA -0.118 4.343 4.460 0.000 0.000 0.276 256 C C 2.739 177.559 174.990 -0.284 0.000 1.236 256 C CA 1.470 60.353 59.018 -0.224 0.000 1.735 256 C CB -0.914 26.739 27.740 -0.147 0.000 2.031 256 C HN 0.689 nan 8.230 nan 0.000 0.474 257 K N 0.656 120.862 120.400 -0.323 0.000 2.057 257 K HA -0.199 4.121 4.320 0.000 0.000 0.207 257 K C 1.936 178.283 176.600 -0.421 0.000 1.049 257 K CA 1.758 57.846 56.287 -0.332 0.000 0.931 257 K CB -0.231 32.083 32.500 -0.310 0.000 0.714 257 K HN 0.375 nan 8.250 nan 0.000 0.440 258 E N 0.359 120.165 120.200 -0.658 0.000 2.204 258 E HA -0.112 4.238 4.350 0.000 0.000 0.194 258 E C 1.327 177.708 176.600 -0.365 0.000 0.989 258 E CA 0.723 56.745 56.400 -0.629 0.000 0.824 258 E CB 0.077 29.167 29.700 -1.016 0.000 0.756 258 E HN 0.150 nan 8.360 nan 0.000 0.477 259 L N -0.730 120.296 121.223 -0.329 0.000 2.591 259 L HA 0.305 4.645 4.340 0.000 0.000 0.228 259 L C 1.438 178.173 176.870 -0.226 0.000 1.133 259 L CA 1.052 55.743 54.840 -0.248 0.000 0.880 259 L CB -0.311 41.595 42.059 -0.255 0.000 1.033 259 L HN 0.314 nan 8.230 nan 0.000 0.450 260 G N -0.696 107.970 108.800 -0.222 0.000 2.143 260 G HA2 -0.311 3.649 3.960 0.000 0.000 0.248 260 G HA3 -0.311 3.649 3.960 0.000 0.000 0.248 260 G C 1.085 175.875 174.900 -0.184 0.000 0.991 260 G CA 0.647 45.640 45.100 -0.177 0.000 0.689 260 G HN 0.400 nan 8.290 nan 0.000 0.522 261 L N -0.646 120.439 121.223 -0.230 0.000 2.270 261 L HA 0.322 4.662 4.340 0.000 0.000 0.210 261 L C 1.523 178.293 176.870 -0.166 0.000 1.104 261 L CA 1.231 55.924 54.840 -0.246 0.000 0.804 261 L CB 0.119 41.961 42.059 -0.360 0.000 0.937 261 L HN 0.505 nan 8.230 nan 0.000 0.450 262 V N -5.537 114.288 119.914 -0.149 0.000 3.040 262 V HA 0.720 4.840 4.120 0.000 0.000 0.312 262 V C 0.561 176.597 176.094 -0.097 0.000 1.115 262 V CA -0.349 61.889 62.300 -0.103 0.000 0.998 262 V CB 1.568 33.339 31.823 -0.086 0.000 1.042 262 V HN -0.088 nan 8.190 nan 0.000 0.433 263 A N 1.810 124.590 122.820 -0.067 0.000 1.903 263 A HA 0.381 4.701 4.320 0.000 0.000 0.213 263 A C 1.323 178.876 177.584 -0.052 0.000 1.185 263 A CA 1.517 53.520 52.037 -0.057 0.000 0.628 263 A CB -0.411 18.566 19.000 -0.038 0.000 0.830 263 A HN 1.707 nan 8.150 nan 0.000 0.446 264 T N -2.279 112.250 114.554 -0.041 0.000 2.906 264 T HA 0.461 4.811 4.350 0.000 0.000 0.295 264 T C -0.763 173.923 174.700 -0.023 0.000 1.075 264 T CA 0.057 62.141 62.100 -0.026 0.000 1.005 264 T CB 1.920 70.783 68.868 -0.008 0.000 1.136 264 T HN 0.161 nan 8.240 nan 0.000 0.498 265 D N 0.473 120.873 120.400 0.001 0.000 2.463 265 D HA 0.157 4.797 4.640 0.000 0.000 0.224 265 D C 0.189 176.512 176.300 0.038 0.000 1.174 265 D CA -0.292 53.723 54.000 0.026 0.000 0.829 265 D CB -0.461 40.391 40.800 0.085 0.000 0.993 265 D HN 0.503 nan 8.370 nan 0.000 0.497 266 T N 0.911 115.478 114.554 0.023 0.000 2.940 266 T HA 0.355 4.705 4.350 0.000 0.000 0.309 266 T C 0.246 174.955 174.700 0.016 0.000 1.056 266 T CA 0.124 62.236 62.100 0.020 0.000 1.137 266 T CB 0.726 69.602 68.868 0.013 0.000 0.976 266 T HN 0.085 nan 8.240 nan 0.000 0.547 267 L N 1.975 123.207 121.223 0.015 0.000 2.303 267 L HA 0.602 4.942 4.340 0.000 0.000 0.256 267 L C 0.252 177.126 176.870 0.006 0.000 1.034 267 L CA -1.134 53.712 54.840 0.009 0.000 0.832 267 L CB 1.553 43.617 42.059 0.008 0.000 1.403 267 L HN 0.398 nan 8.230 nan 0.000 0.419 268 R N 0.634 121.136 120.500 0.003 0.000 2.368 268 R HA 0.574 4.914 4.340 0.000 0.000 0.302 268 R C -0.999 175.299 176.300 -0.003 0.000 1.002 268 R CA -0.845 55.256 56.100 0.001 0.000 0.929 268 R CB 1.003 31.304 30.300 0.002 0.000 1.073 268 R HN 0.424 nan 8.270 nan 0.000 0.464 269 L N 4.668 125.888 121.223 -0.004 0.000 2.543 269 L HA -0.008 4.332 4.340 0.000 0.000 0.285 269 L C -0.923 175.940 176.870 -0.012 0.000 1.236 269 L CA -0.700 54.136 54.840 -0.007 0.000 0.871 269 L CB 0.297 42.352 42.059 -0.006 0.000 1.121 269 L HN 0.493 nan 8.230 nan 0.000 0.501 270 P HA 0.044 nan 4.420 nan 0.000 0.255 270 P C -0.095 177.200 177.300 -0.009 0.000 1.301 270 P CA 0.131 63.224 63.100 -0.012 0.000 0.817 270 P CB 0.395 32.085 31.700 -0.016 0.000 1.259 271 M N 1.151 120.746 119.600 -0.008 0.000 2.228 271 M HA 0.175 4.655 4.480 0.000 0.000 0.351 271 M C 0.825 177.123 176.300 -0.003 0.000 1.233 271 M CA 0.501 55.798 55.300 -0.005 0.000 1.129 271 M CB 0.454 33.051 32.600 -0.005 0.000 1.604 271 M HN -0.036 nan 8.290 nan 0.000 0.457 272 T N 1.262 115.813 114.554 -0.004 0.000 2.932 272 T HA 0.736 5.086 4.350 0.000 0.000 0.289 272 T C -2.685 172.013 174.700 -0.003 0.000 1.039 272 T CA -2.084 60.014 62.100 -0.004 0.000 1.024 272 T CB 1.227 70.090 68.868 -0.008 0.000 1.090 272 T HN 0.313 nan 8.240 nan 0.000 0.496 273 P HA 0.152 nan 4.420 nan 0.000 0.265 273 P C 0.225 177.509 177.300 -0.026 0.000 1.187 273 P CA -0.439 62.662 63.100 0.002 0.000 0.766 273 P CB 0.197 31.900 31.700 0.005 0.000 0.820 274 I N 2.214 122.761 120.570 -0.038 0.000 2.880 274 I HA -0.060 4.110 4.170 0.000 0.000 0.296 274 I C 0.884 176.916 176.117 -0.142 0.000 1.220 274 I CA 0.404 61.638 61.300 -0.111 0.000 1.435 274 I CB 0.507 38.389 38.000 -0.196 0.000 1.339 274 I HN 0.455 nan 8.210 nan 0.000 0.583 275 T N 2.301 116.771 114.554 -0.140 0.000 2.828 275 T HA 0.131 4.481 4.350 0.000 0.000 0.290 275 T C 0.856 175.445 174.700 -0.186 0.000 1.019 275 T CA -0.578 61.445 62.100 -0.128 0.000 1.031 275 T CB 0.936 69.749 68.868 -0.092 0.000 1.001 275 T HN 0.598 nan 8.240 nan 0.000 0.531 276 D N 0.635 120.948 120.400 -0.145 0.000 2.104 276 D HA -0.130 4.510 4.640 0.000 0.000 0.194 276 D C 2.247 178.445 176.300 -0.170 0.000 0.994 276 D CA 1.758 55.664 54.000 -0.156 0.000 0.830 276 D CB -0.701 40.042 40.800 -0.095 0.000 0.959 276 D HN 0.636 nan 8.370 nan 0.000 0.452 277 S N -0.053 115.570 115.700 -0.128 0.000 2.382 277 S HA -0.082 4.388 4.470 0.000 0.000 0.228 277 S C 2.136 176.651 174.600 -0.142 0.000 1.027 277 S CA 1.738 59.872 58.200 -0.110 0.000 0.991 277 S CB -0.520 62.636 63.200 -0.074 0.000 0.823 277 S HN 0.293 nan 8.310 nan 0.000 0.469 278 G N 1.409 110.106 108.800 -0.172 0.000 2.418 278 G HA2 -0.161 3.799 3.960 0.000 0.000 0.217 278 G HA3 -0.161 3.799 3.960 0.000 0.000 0.217 278 G C 1.652 176.339 174.900 -0.355 0.000 1.158 278 G CA 0.508 45.484 45.100 -0.206 0.000 0.771 278 G HN 0.513 nan 8.290 nan 0.000 0.545 279 R N 0.296 120.464 120.500 -0.552 0.000 2.097 279 R HA -0.078 4.262 4.340 0.000 0.000 0.236 279 R C 2.970 178.940 176.300 -0.550 0.000 1.135 279 R CA 2.043 57.548 56.100 -0.992 0.000 0.934 279 R CB -0.617 29.153 30.300 -0.884 0.000 0.846 279 R HN 0.497 nan 8.270 nan 0.000 0.431 280 E N 0.311 120.342 120.200 -0.282 0.000 2.153 280 E HA -0.142 4.208 4.350 0.000 0.000 0.194 280 E C 1.907 178.463 176.600 -0.073 0.000 0.988 280 E CA 1.758 58.086 56.400 -0.120 0.000 0.811 280 E CB -0.970 28.682 29.700 -0.081 0.000 0.746 280 E HN 0.431 nan 8.360 nan 0.000 0.466 281 T N 0.055 114.551 114.554 -0.097 0.000 2.812 281 T HA -0.067 4.283 4.350 0.000 0.000 0.264 281 T C 2.180 176.874 174.700 -0.011 0.000 1.042 281 T CA 1.359 63.430 62.100 -0.048 0.000 1.140 281 T CB -0.108 68.728 68.868 -0.054 0.000 0.870 281 T HN 0.301 nan 8.240 nan 0.000 0.445 282 V N 1.298 121.198 119.914 -0.022 0.000 2.453 282 V HA -0.054 4.066 4.120 0.000 0.000 0.247 282 V C 2.548 178.766 176.094 0.207 0.000 1.048 282 V CA 1.349 63.711 62.300 0.103 0.000 1.049 282 V CB -0.585 31.346 31.823 0.180 0.000 0.672 282 V HN 0.327 nan 8.190 nan 0.000 0.457 283 R N 0.597 121.232 120.500 0.225 0.000 2.083 283 R HA -0.192 4.148 4.340 0.000 0.000 0.237 283 R C 2.303 178.687 176.300 0.141 0.000 1.137 283 R CA 1.818 58.072 56.100 0.257 0.000 0.951 283 R CB -0.463 29.982 30.300 0.241 0.000 0.851 283 R HN 0.476 nan 8.270 nan 0.000 0.434 284 A N 0.474 123.349 122.820 0.091 0.000 1.933 284 A HA -0.095 4.225 4.320 0.000 0.000 0.218 284 A C 2.312 179.948 177.584 0.087 0.000 1.175 284 A CA 1.669 53.751 52.037 0.074 0.000 0.628 284 A CB -0.682 18.343 19.000 0.042 0.000 0.814 284 A HN 0.555 nan 8.150 nan 0.000 0.444 285 A N -0.345 122.518 122.820 0.073 0.000 1.930 285 A HA 0.040 4.360 4.320 0.000 0.000 0.217 285 A C 2.144 179.790 177.584 0.103 0.000 1.175 285 A CA 1.327 53.404 52.037 0.065 0.000 0.627 285 A CB -0.533 18.493 19.000 0.044 0.000 0.815 285 A HN 0.460 nan 8.150 nan 0.000 0.443 286 L N -0.657 120.627 121.223 0.101 0.000 2.046 286 L HA -0.194 4.146 4.340 0.000 0.000 0.208 286 L C 2.805 179.722 176.870 0.079 0.000 1.077 286 L CA 1.729 56.616 54.840 0.079 0.000 0.747 286 L CB -0.542 41.558 42.059 0.068 0.000 0.896 286 L HN 0.353 nan 8.230 nan 0.000 0.432 287 K N -1.156 119.299 120.400 0.092 0.000 2.063 287 K HA -0.252 4.068 4.320 0.000 0.000 0.208 287 K C 2.239 178.898 176.600 0.099 0.000 1.048 287 K CA 1.588 57.924 56.287 0.082 0.000 0.928 287 K CB -0.690 31.859 32.500 0.083 0.000 0.713 287 K HN 0.529 nan 8.250 nan 0.000 0.442 288 H N -0.853 118.232 119.070 0.025 0.000 2.423 288 H HA 0.097 4.653 4.556 0.000 0.000 0.297 288 H C 1.816 177.154 175.328 0.016 0.000 1.075 288 H CA 1.520 57.581 56.048 0.022 0.000 1.342 288 H CB -0.074 29.704 29.762 0.027 0.000 1.395 288 H HN 0.380 nan 8.280 nan 0.000 0.530 289 A N -0.113 122.789 122.820 0.136 0.000 2.167 289 A HA 0.160 4.480 4.320 0.000 0.000 0.214 289 A C 1.873 179.465 177.584 0.012 0.000 1.151 289 A CA 1.102 53.177 52.037 0.063 0.000 0.735 289 A CB -0.480 18.557 19.000 0.062 0.000 0.802 289 A HN 0.628 nan 8.150 nan 0.000 0.467 290 G N -1.520 107.285 108.800 0.008 0.000 2.137 290 G HA2 -0.230 3.730 3.960 0.000 0.000 0.237 290 G HA3 -0.230 3.730 3.960 0.000 0.000 0.237 290 G C 0.571 175.472 174.900 0.001 0.000 1.002 290 G CA 0.468 45.565 45.100 -0.005 0.000 0.702 290 G HN 0.480 nan 8.290 nan 0.000 0.515 291 L N -1.354 119.873 121.223 0.008 0.000 2.463 291 L HA 0.517 4.857 4.340 0.000 0.000 0.219 291 L C 1.572 178.433 176.870 -0.016 0.000 1.088 291 L CA 0.266 55.104 54.840 -0.004 0.000 0.849 291 L CB 0.125 42.181 42.059 -0.004 0.000 1.012 291 L HN 0.273 nan 8.230 nan 0.000 0.468 292 L N 0.000 121.222 121.223 -0.002 0.000 2.949 292 L HA 0.000 4.340 4.340 0.000 0.000 0.249 292 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 292 L CB 0.000 42.066 42.059 0.011 0.000 0.961 292 L HN 0.000 nan 8.230 nan 0.000 0.502