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 3lkk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMILKIGGSV ITDKSAYRTA RTYAIRSIVK VLSGIEDLVC VVHGGGSFGH DATA SEQUENCE IKAMEFGLPG PKNPRSSIGY SIVHRDMENL DLMVIDAMIE MGMRPISVPI DATA SEQUENCE SALRYDGRFD YTPLIRYIDA GFVPVSYGDV YIKDEHSYGI YSGDDIMADM DATA SEQUENCE AELLKPDVAV FLTDVDGIYS KDPKRNPDAV LLRDIDTNXX XXXXXXXXXX DATA SEQUENCE XIGKKFESMV KMKSSVKNGV YLINGNHPER IGDIGKESFI GTVIR 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 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 M N 4.964 124.553 119.600 -0.018 0.000 2.456 2 M HA 0.810 5.311 4.480 0.033 0.000 0.324 2 M C -1.584 174.694 176.300 -0.036 0.000 1.124 2 M CA -0.814 54.471 55.300 -0.024 0.000 0.959 2 M CB 1.822 34.403 32.600 -0.033 0.000 1.692 2 M HN 0.780 nan 8.290 nan 0.000 0.444 3 I N 2.506 123.045 120.570 -0.051 0.000 2.603 3 I HA 0.758 4.948 4.170 0.033 0.000 0.300 3 I C -1.966 174.076 176.117 -0.125 0.000 1.017 3 I CA -0.996 60.253 61.300 -0.084 0.000 1.098 3 I CB 2.105 40.045 38.000 -0.100 0.000 1.279 3 I HN 0.838 nan 8.210 nan 0.000 0.437 4 L N 4.479 125.618 121.223 -0.140 0.000 2.455 4 L HA 0.554 4.914 4.340 0.033 0.000 0.264 4 L C -1.223 175.536 176.870 -0.184 0.000 0.968 4 L CA -0.539 54.201 54.840 -0.167 0.000 0.827 4 L CB 1.939 43.949 42.059 -0.081 0.000 1.317 4 L HN 0.837 nan 8.230 nan 0.000 0.407 5 K N 5.536 125.770 120.400 -0.276 0.000 2.244 5 K HA 0.569 4.909 4.320 0.033 0.000 0.260 5 K C -1.277 175.315 176.600 -0.014 0.000 0.951 5 K CA -0.593 55.597 56.287 -0.162 0.000 0.826 5 K CB 1.277 33.624 32.500 -0.255 0.000 1.108 5 K HN 0.654 nan 8.250 nan 0.000 0.433 6 I N 3.996 124.596 120.570 0.051 0.000 2.301 6 I HA 0.200 4.390 4.170 0.033 0.000 0.292 6 I C 0.906 177.094 176.117 0.119 0.000 1.046 6 I CA -0.702 60.643 61.300 0.076 0.000 1.282 6 I CB 1.177 39.202 38.000 0.041 0.000 1.409 6 I HN 0.734 nan 8.210 nan 0.000 0.484 7 G N 3.836 112.715 108.800 0.131 0.000 2.432 7 G HA2 0.217 4.197 3.960 0.033 0.000 0.239 7 G HA3 0.217 4.197 3.960 0.033 0.000 0.239 7 G C 1.079 176.049 174.900 0.117 0.000 1.291 7 G CA -0.167 45.022 45.100 0.149 0.000 0.863 7 G HN 0.880 nan 8.290 nan 0.000 0.560 8 G N 0.331 109.218 108.800 0.145 0.000 2.471 8 G HA2 -0.153 3.827 3.960 0.033 0.000 0.219 8 G HA3 -0.153 3.827 3.960 0.033 0.000 0.219 8 G C 2.032 177.000 174.900 0.114 0.000 1.125 8 G CA 1.405 46.584 45.100 0.133 0.000 0.775 8 G HN 0.935 nan 8.290 nan 0.000 0.548 9 S N 0.116 115.882 115.700 0.110 0.000 2.447 9 S HA -0.050 4.440 4.470 0.033 0.000 0.233 9 S C 2.046 176.683 174.600 0.062 0.000 1.006 9 S CA 1.335 59.587 58.200 0.087 0.000 0.957 9 S CB -0.089 63.159 63.200 0.081 0.000 0.773 9 S HN 0.151 nan 8.310 nan 0.000 0.507 10 V N 1.857 121.802 119.914 0.051 0.000 3.125 10 V HA 0.261 4.401 4.120 0.033 0.000 0.249 10 V C 2.100 178.169 176.094 -0.040 0.000 1.113 10 V CA 0.816 63.128 62.300 0.020 0.000 1.106 10 V CB -0.700 31.142 31.823 0.031 0.000 0.768 10 V HN 0.734 nan 8.190 nan 0.000 0.468 11 I N -0.372 120.167 120.570 -0.052 0.000 3.956 11 I HA 0.314 4.504 4.170 0.033 0.000 0.333 11 I C 0.793 176.850 176.117 -0.101 0.000 1.302 11 I CA 0.365 61.586 61.300 -0.132 0.000 1.122 11 I CB 0.160 38.052 38.000 -0.181 0.000 1.013 11 I HN 0.343 nan 8.210 nan 0.000 0.405 12 T N -2.226 112.326 114.554 -0.004 0.000 2.901 12 T HA 0.351 4.721 4.350 0.033 0.000 0.293 12 T C -0.866 173.875 174.700 0.070 0.000 1.084 12 T CA -0.671 61.479 62.100 0.083 0.000 1.008 12 T CB 2.500 71.505 68.868 0.229 0.000 1.170 12 T HN 0.088 nan 8.240 nan 0.000 0.509 13 D N 0.632 121.079 120.400 0.078 0.000 2.380 13 D HA 0.284 4.944 4.640 0.033 0.000 0.230 13 D C 0.950 177.295 176.300 0.075 0.000 1.154 13 D CA -0.435 53.603 54.000 0.063 0.000 0.859 13 D CB 1.096 41.925 40.800 0.050 0.000 1.045 13 D HN 0.563 nan 8.370 nan 0.000 0.495 14 K N 1.399 121.847 120.400 0.080 0.000 2.280 14 K HA -0.100 4.241 4.320 0.033 0.000 0.202 14 K C 1.627 178.275 176.600 0.079 0.000 1.047 14 K CA 1.004 57.348 56.287 0.096 0.000 0.942 14 K CB 0.142 32.693 32.500 0.085 0.000 0.739 14 K HN 0.439 nan 8.250 nan 0.000 0.457 15 S N -0.311 115.424 115.700 0.058 0.000 2.528 15 S HA 0.150 4.640 4.470 0.033 0.000 0.219 15 S C 0.557 175.186 174.600 0.049 0.000 0.985 15 S CA -0.227 58.001 58.200 0.047 0.000 0.914 15 S CB 0.387 63.607 63.200 0.034 0.000 0.776 15 S HN 0.146 nan 8.310 nan 0.000 0.526 16 A N 1.136 123.985 122.820 0.049 0.000 2.357 16 A HA 0.563 4.903 4.320 0.033 0.000 0.295 16 A C -0.792 176.810 177.584 0.030 0.000 1.121 16 A CA -0.726 51.337 52.037 0.042 0.000 0.742 16 A CB 0.378 19.391 19.000 0.021 0.000 1.181 16 A HN 0.385 nan 8.150 nan 0.000 0.454 17 Y N 2.695 122.939 120.300 -0.093 0.000 2.805 17 Y HA 0.085 4.655 4.550 0.033 0.000 0.331 17 Y C 1.235 176.945 175.900 -0.317 0.000 1.241 17 Y CA 1.237 59.240 58.100 -0.163 0.000 1.546 17 Y CB -0.092 38.300 38.460 -0.113 0.000 1.248 17 Y HN 0.909 nan 8.280 nan 0.000 0.559 18 R N 2.174 122.081 120.500 -0.988 0.000 3.525 18 R HA -0.173 4.187 4.340 0.033 0.000 0.276 18 R C -0.821 174.843 176.300 -1.061 0.000 1.116 18 R CA 1.172 56.224 56.100 -1.748 0.000 0.745 18 R CB -1.947 27.396 30.300 -1.596 0.000 1.185 18 R HN 0.749 nan 8.270 nan 0.000 0.454 19 T N 0.106 114.362 114.554 -0.496 0.000 2.788 19 T HA 0.615 4.985 4.350 0.033 0.000 0.296 19 T C 0.171 174.979 174.700 0.179 0.000 1.009 19 T CA 0.003 62.047 62.100 -0.092 0.000 0.949 19 T CB 1.532 70.370 68.868 -0.051 0.000 0.946 19 T HN 0.375 nan 8.240 nan 0.000 0.453 20 A N 3.571 126.552 122.820 0.268 0.000 2.286 20 A HA 0.643 4.983 4.320 0.033 0.000 0.286 20 A C 0.333 177.899 177.584 -0.031 0.000 1.097 20 A CA -0.775 51.353 52.037 0.153 0.000 0.821 20 A CB 0.580 19.604 19.000 0.040 0.000 1.076 20 A HN 0.761 nan 8.150 nan 0.000 0.490 21 R N 1.792 122.187 120.500 -0.175 0.000 2.423 21 R HA 0.221 4.581 4.340 0.033 0.000 0.293 21 R C 0.150 176.119 176.300 -0.552 0.000 1.196 21 R CA -0.189 55.647 56.100 -0.439 0.000 1.262 21 R CB 0.455 30.429 30.300 -0.543 0.000 1.116 21 R HN 0.828 nan 8.270 nan 0.000 0.566 22 T N 1.150 115.498 114.554 -0.343 0.000 2.720 22 T HA -0.199 4.171 4.350 0.033 0.000 0.268 22 T C 1.544 176.121 174.700 -0.206 0.000 1.037 22 T CA 1.860 63.834 62.100 -0.210 0.000 1.144 22 T CB -0.200 68.626 68.868 -0.069 0.000 0.864 22 T HN 0.641 nan 8.240 nan 0.000 0.444 23 Y N 1.163 121.441 120.300 -0.036 0.000 2.293 23 Y HA 0.254 4.825 4.550 0.034 0.000 0.291 23 Y C 2.509 178.384 175.900 -0.042 0.000 1.137 23 Y CA 0.278 58.356 58.100 -0.036 0.000 1.202 23 Y CB -1.170 37.272 38.460 -0.031 0.000 0.990 23 Y HN 0.137 nan 8.280 nan 0.000 0.537 24 A N 1.673 124.187 122.820 -0.511 0.000 1.873 24 A HA -0.089 4.251 4.320 0.033 0.000 0.215 24 A C 2.286 179.776 177.584 -0.157 0.000 1.186 24 A CA 1.831 53.732 52.037 -0.226 0.000 0.616 24 A CB -1.161 17.658 19.000 -0.302 0.000 0.823 24 A HN 0.554 nan 8.150 nan 0.000 0.442 25 I N -0.639 119.804 120.570 -0.211 0.000 2.113 25 I HA -0.356 3.834 4.170 0.033 0.000 0.242 25 I C 2.841 178.895 176.117 -0.105 0.000 1.064 25 I CA 1.810 63.010 61.300 -0.167 0.000 1.320 25 I CB -0.378 37.499 38.000 -0.205 0.000 1.028 25 I HN 0.322 nan 8.210 nan 0.000 0.406 26 R N 0.346 120.800 120.500 -0.077 0.000 2.075 26 R HA -0.137 4.223 4.340 0.033 0.000 0.232 26 R C 2.577 178.867 176.300 -0.018 0.000 1.126 26 R CA 1.841 57.918 56.100 -0.038 0.000 0.963 26 R CB -0.450 29.844 30.300 -0.011 0.000 0.858 26 R HN 0.495 nan 8.270 nan 0.000 0.435 27 S N 0.690 116.390 115.700 -0.000 0.000 2.395 27 S HA -0.047 4.443 4.470 0.033 0.000 0.225 27 S C 2.075 176.674 174.600 -0.002 0.000 1.027 27 S CA 0.550 58.756 58.200 0.010 0.000 0.965 27 S CB -0.260 62.962 63.200 0.036 0.000 0.812 27 S HN 0.187 nan 8.310 nan 0.000 0.482 28 I N 1.435 121.996 120.570 -0.014 0.000 2.179 28 I HA -0.130 4.060 4.170 0.033 0.000 0.242 28 I C 2.491 178.597 176.117 -0.019 0.000 1.088 28 I CA 1.235 62.527 61.300 -0.014 0.000 1.357 28 I CB -0.464 37.522 38.000 -0.025 0.000 1.051 28 I HN 0.217 nan 8.210 nan 0.000 0.409 29 V N 1.055 120.949 119.914 -0.033 0.000 2.515 29 V HA -0.288 3.852 4.120 0.033 0.000 0.250 29 V C 2.510 178.591 176.094 -0.022 0.000 1.058 29 V CA 1.845 64.126 62.300 -0.032 0.000 1.064 29 V CB -0.724 31.070 31.823 -0.047 0.000 0.675 29 V HN 0.439 nan 8.190 nan 0.000 0.461 30 K N 0.197 120.586 120.400 -0.017 0.000 2.032 30 K HA -0.196 4.144 4.320 0.033 0.000 0.209 30 K C 2.058 178.653 176.600 -0.007 0.000 1.048 30 K CA 2.058 58.339 56.287 -0.011 0.000 0.927 30 K CB -0.284 32.212 32.500 -0.006 0.000 0.712 30 K HN 0.312 nan 8.250 nan 0.000 0.441 31 V N 1.959 121.871 119.914 -0.003 0.000 2.343 31 V HA -0.244 3.896 4.120 0.033 0.000 0.247 31 V C 2.355 178.446 176.094 -0.006 0.000 1.051 31 V CA 1.630 63.930 62.300 -0.000 0.000 1.036 31 V CB -0.383 31.446 31.823 0.010 0.000 0.654 31 V HN 0.352 nan 8.190 nan 0.000 0.451 32 L N 0.934 122.152 121.223 -0.009 0.000 2.127 32 L HA -0.175 4.185 4.340 0.033 0.000 0.211 32 L C 2.675 179.536 176.870 -0.015 0.000 1.089 32 L CA 1.905 56.737 54.840 -0.013 0.000 0.757 32 L CB -0.927 41.122 42.059 -0.016 0.000 0.899 32 L HN 0.588 nan 8.230 nan 0.000 0.434 33 S N -0.261 115.430 115.700 -0.015 0.000 2.447 33 S HA -0.090 4.400 4.470 0.033 0.000 0.233 33 S C 1.853 176.444 174.600 -0.016 0.000 1.006 33 S CA 0.895 59.085 58.200 -0.016 0.000 0.957 33 S CB -0.597 62.594 63.200 -0.016 0.000 0.773 33 S HN 0.444 nan 8.310 nan 0.000 0.507 34 G N 0.694 109.485 108.800 -0.014 0.000 2.985 34 G HA2 0.327 4.307 3.960 0.033 0.000 0.209 34 G HA3 0.327 4.307 3.960 0.033 0.000 0.209 34 G C 0.389 175.279 174.900 -0.016 0.000 1.165 34 G CA -0.398 44.694 45.100 -0.014 0.000 0.776 34 G HN 0.558 nan 8.290 nan 0.000 0.541 35 I N 1.335 121.894 120.570 -0.018 0.000 2.308 35 I HA 0.119 4.309 4.170 0.033 0.000 0.293 35 I C 1.033 177.137 176.117 -0.022 0.000 1.078 35 I CA -0.177 61.110 61.300 -0.022 0.000 1.292 35 I CB 1.288 39.273 38.000 -0.025 0.000 1.423 35 I HN 0.174 nan 8.210 nan 0.000 0.493 36 E N 3.548 123.735 120.200 -0.022 0.000 2.150 36 E HA -0.195 4.175 4.350 0.033 0.000 0.193 36 E C 0.782 177.370 176.600 -0.020 0.000 0.985 36 E CA 1.100 57.488 56.400 -0.021 0.000 0.814 36 E CB 0.086 29.774 29.700 -0.020 0.000 0.752 36 E HN 0.731 nan 8.360 nan 0.000 0.466 37 D N 0.583 120.971 120.400 -0.021 0.000 2.358 37 D HA -0.026 4.634 4.640 0.033 0.000 0.224 37 D C 0.243 176.533 176.300 -0.017 0.000 1.123 37 D CA -0.304 53.685 54.000 -0.018 0.000 0.833 37 D CB -0.215 40.574 40.800 -0.018 0.000 0.946 37 D HN -0.000 nan 8.370 nan 0.000 0.505 38 L N 1.991 123.203 121.223 -0.019 0.000 2.485 38 L HA 0.080 4.440 4.340 0.033 0.000 0.279 38 L C 1.047 177.911 176.870 -0.010 0.000 1.124 38 L CA 0.014 54.843 54.840 -0.019 0.000 0.888 38 L CB 0.864 42.911 42.059 -0.020 0.000 1.217 38 L HN 0.044 nan 8.230 nan 0.000 0.464 39 V N 2.211 122.119 119.914 -0.010 0.000 3.565 39 V HA 0.304 4.444 4.120 0.033 0.000 0.260 39 V C 0.587 176.686 176.094 0.009 0.000 1.231 39 V CA 0.333 62.636 62.300 0.005 0.000 1.100 39 V CB -0.080 31.746 31.823 0.005 0.000 0.807 39 V HN 0.796 nan 8.190 nan 0.000 0.454 40 C N 0.046 119.339 119.300 -0.011 0.000 2.891 40 C HA 0.756 5.236 4.460 0.033 0.000 0.342 40 C C -0.871 174.102 174.990 -0.030 0.000 1.126 40 C CA -0.312 58.697 59.018 -0.015 0.000 1.322 40 C CB 1.170 28.889 27.740 -0.035 0.000 1.763 40 C HN 0.298 nan 8.230 nan 0.000 0.491 41 V N 6.017 125.923 119.914 -0.013 0.000 2.487 41 V HA 0.642 4.782 4.120 0.033 0.000 0.298 41 V C -0.205 175.893 176.094 0.007 0.000 1.028 41 V CA -0.376 61.920 62.300 -0.007 0.000 0.860 41 V CB 1.725 33.559 31.823 0.019 0.000 0.991 41 V HN 0.755 nan 8.190 nan 0.000 0.427 42 V N 4.731 124.637 119.914 -0.014 0.000 2.667 42 V HA 0.666 4.806 4.120 0.033 0.000 0.308 42 V C -0.556 175.579 176.094 0.069 0.000 1.048 42 V CA -0.621 61.670 62.300 -0.016 0.000 0.928 42 V CB 2.004 33.788 31.823 -0.066 0.000 1.004 42 V HN 1.169 nan 8.190 nan 0.000 0.444 43 H N 0.722 119.822 119.070 0.051 0.000 2.928 43 H HA 0.851 5.428 4.556 0.035 0.000 0.371 43 H C -0.015 175.358 175.328 0.075 0.000 1.186 43 H CA -0.280 55.791 56.048 0.038 0.000 1.134 43 H CB 1.560 31.314 29.762 -0.014 0.000 1.824 43 H HN 0.777 nan 8.280 nan 0.000 0.554 44 G N -0.893 108.035 108.800 0.213 0.000 2.525 44 G HA2 0.421 4.401 3.960 0.033 0.000 0.287 44 G HA3 0.421 4.401 3.960 0.033 0.000 0.287 44 G C 0.492 175.514 174.900 0.203 0.000 1.350 44 G CA -0.591 44.613 45.100 0.172 0.000 1.039 44 G HN 0.930 nan 8.290 nan 0.000 0.513 45 G N -1.963 106.916 108.800 0.132 0.000 2.728 45 G HA2 0.441 4.421 3.960 0.033 0.000 0.203 45 G HA3 0.441 4.421 3.960 0.033 0.000 0.203 45 G C 1.251 176.254 174.900 0.173 0.000 1.073 45 G CA 1.015 46.169 45.100 0.090 0.000 0.778 45 G HN 1.668 nan 8.290 nan 0.000 0.553 46 G N 1.146 110.096 108.800 0.250 0.000 2.698 46 G HA2 -0.394 3.586 3.960 0.033 0.000 0.346 46 G HA3 -0.394 3.586 3.960 0.033 0.000 0.346 46 G C 1.759 176.845 174.900 0.310 0.000 1.287 46 G CA 2.454 47.763 45.100 0.347 0.000 0.990 46 G HN 1.398 nan 8.290 nan 0.000 0.545 47 S N -0.242 115.611 115.700 0.255 0.000 2.607 47 S HA 0.264 4.754 4.470 0.033 0.000 0.224 47 S C 1.848 176.486 174.600 0.064 0.000 0.969 47 S CA 1.531 59.828 58.200 0.161 0.000 0.927 47 S CB -0.138 63.098 63.200 0.060 0.000 0.772 47 S HN 0.467 nan 8.310 nan 0.000 0.533 48 F N 1.572 121.539 119.950 0.028 0.000 2.664 48 F HA 0.361 4.908 4.527 0.033 0.000 0.296 48 F C 2.300 178.099 175.800 -0.002 0.000 1.125 48 F CA 0.403 58.390 58.000 -0.021 0.000 1.444 48 F CB 0.085 39.028 39.000 -0.095 0.000 1.114 48 F HN 0.439 nan 8.300 nan 0.000 0.576 49 G N -2.294 106.561 108.800 0.090 0.000 2.692 49 G HA2 -0.005 3.975 3.960 0.033 0.000 0.201 49 G HA3 -0.005 3.975 3.960 0.033 0.000 0.201 49 G C 1.239 176.112 174.900 -0.044 0.000 1.063 49 G CA -0.032 45.059 45.100 -0.016 0.000 0.790 49 G HN 0.232 nan 8.290 nan 0.000 0.599 50 H N 0.680 119.828 119.070 0.129 0.000 2.436 50 H HA 0.157 4.733 4.556 0.033 0.000 0.294 50 H C 2.455 177.835 175.328 0.086 0.000 1.048 50 H CA 0.689 56.798 56.048 0.101 0.000 1.353 50 H CB 0.381 30.198 29.762 0.092 0.000 1.414 50 H HN 0.323 nan 8.280 nan 0.000 0.536 51 I N 0.741 121.425 120.570 0.190 0.000 2.193 51 I HA -0.202 3.988 4.170 0.033 0.000 0.240 51 I C 2.282 178.426 176.117 0.045 0.000 1.084 51 I CA 0.926 62.282 61.300 0.093 0.000 1.365 51 I CB -0.074 37.962 38.000 0.060 0.000 1.064 51 I HN -0.008 nan 8.210 nan 0.000 0.410 52 K N 1.222 121.646 120.400 0.040 0.000 2.147 52 K HA -0.052 4.288 4.320 0.033 0.000 0.205 52 K C 2.169 178.901 176.600 0.220 0.000 1.049 52 K CA 1.394 57.754 56.287 0.120 0.000 0.936 52 K CB -0.619 31.913 32.500 0.053 0.000 0.722 52 K HN 0.317 nan 8.250 nan 0.000 0.446 53 A N 1.595 124.498 122.820 0.139 0.000 1.865 53 A HA -0.170 4.170 4.320 0.033 0.000 0.217 53 A C 2.313 179.994 177.584 0.162 0.000 1.191 53 A CA 1.914 54.035 52.037 0.140 0.000 0.623 53 A CB -0.490 18.576 19.000 0.111 0.000 0.826 53 A HN 0.220 nan 8.150 nan 0.000 0.444 54 M N -1.218 118.464 119.600 0.136 0.000 2.159 54 M HA -0.161 4.339 4.480 0.033 0.000 0.263 54 M C 2.224 178.563 176.300 0.064 0.000 1.063 54 M CA 1.906 57.264 55.300 0.096 0.000 1.110 54 M CB -0.477 32.166 32.600 0.072 0.000 1.374 54 M HN 0.651 nan 8.290 nan 0.000 0.411 55 E N 0.241 120.475 120.200 0.058 0.000 2.150 55 E HA -0.148 4.222 4.350 0.033 0.000 0.193 55 E C 1.080 177.578 176.600 -0.170 0.000 0.985 55 E CA 1.112 57.465 56.400 -0.078 0.000 0.814 55 E CB 0.152 29.782 29.700 -0.117 0.000 0.752 55 E HN 0.481 nan 8.360 nan 0.000 0.466 56 F N -0.711 119.243 119.950 0.007 0.000 2.653 56 F HA 0.313 4.860 4.527 0.032 0.000 0.304 56 F C 1.063 176.896 175.800 0.055 0.000 1.092 56 F CA 0.388 58.404 58.000 0.027 0.000 1.279 56 F CB 1.525 40.541 39.000 0.027 0.000 1.044 56 F HN 0.124 nan 8.300 nan 0.000 0.564 57 G N 1.602 110.510 108.800 0.180 0.000 2.204 57 G HA2 -0.262 3.718 3.960 0.033 0.000 0.244 57 G HA3 -0.262 3.718 3.960 0.033 0.000 0.244 57 G C -0.430 174.573 174.900 0.172 0.000 1.062 57 G CA -0.375 44.812 45.100 0.146 0.000 0.798 57 G HN 0.263 nan 8.290 nan 0.000 0.496 58 L N 1.141 122.466 121.223 0.170 0.000 2.341 58 L HA 0.561 4.921 4.340 0.033 0.000 0.278 58 L C -1.592 175.356 176.870 0.130 0.000 1.005 58 L CA -2.416 52.516 54.840 0.153 0.000 0.818 58 L CB 2.217 44.348 42.059 0.121 0.000 1.259 58 L HN -0.004 nan 8.230 nan 0.000 0.418 59 P HA 0.434 nan 4.420 nan 0.000 0.274 59 P C -0.314 177.056 177.300 0.118 0.000 1.237 59 P CA 0.002 63.173 63.100 0.119 0.000 0.793 59 P CB 1.653 33.416 31.700 0.104 0.000 0.977 60 G N 0.565 109.436 108.800 0.120 0.000 2.320 60 G HA2 0.361 4.341 3.960 0.033 0.000 0.296 60 G HA3 0.361 4.341 3.960 0.033 0.000 0.296 60 G C -3.409 171.528 174.900 0.061 0.000 1.306 60 G CA -0.875 44.281 45.100 0.093 0.000 0.836 60 G HN 0.261 nan 8.290 nan 0.000 0.517 61 P HA 0.199 nan 4.420 nan 0.000 0.267 61 P C -0.305 176.967 177.300 -0.047 0.000 1.200 61 P CA -0.056 63.042 63.100 -0.003 0.000 0.772 61 P CB 0.531 32.247 31.700 0.027 0.000 0.855 62 K N 3.013 123.285 120.400 -0.213 0.000 2.416 62 K HA 0.133 4.473 4.320 0.033 0.000 0.283 62 K C -0.059 176.519 176.600 -0.036 0.000 1.037 62 K CA 0.029 56.146 56.287 -0.284 0.000 0.995 62 K CB -0.215 31.980 32.500 -0.509 0.000 0.938 62 K HN 0.599 nan 8.250 nan 0.000 0.475 63 N N 2.766 121.516 118.700 0.083 0.000 3.039 63 N HA 0.340 5.100 4.740 0.033 0.000 0.257 63 N C -2.749 172.842 175.510 0.136 0.000 1.497 63 N CA -1.437 51.665 53.050 0.086 0.000 0.861 63 N CB 1.358 39.889 38.487 0.073 0.000 1.479 63 N HN 0.090 nan 8.380 nan 0.000 0.547 64 P HA -0.049 nan 4.420 nan 0.000 0.221 64 P C 1.084 178.474 177.300 0.150 0.000 1.150 64 P CA 1.065 64.232 63.100 0.112 0.000 0.800 64 P CB 0.261 32.008 31.700 0.078 0.000 0.787 65 R N 0.441 121.039 120.500 0.162 0.000 2.066 65 R HA -0.095 4.265 4.340 0.033 0.000 0.232 65 R C 2.214 178.719 176.300 0.341 0.000 1.131 65 R CA 2.199 58.443 56.100 0.239 0.000 0.955 65 R CB -0.618 29.776 30.300 0.157 0.000 0.851 65 R HN 0.187 nan 8.270 nan 0.000 0.432 66 S N -0.523 115.355 115.700 0.298 0.000 2.423 66 S HA -0.030 4.460 4.470 0.033 0.000 0.231 66 S C 1.984 176.744 174.600 0.267 0.000 1.014 66 S CA 1.149 59.552 58.200 0.337 0.000 0.965 66 S CB 0.017 63.461 63.200 0.406 0.000 0.785 66 S HN 0.236 nan 8.310 nan 0.000 0.495 67 S N 1.972 117.847 115.700 0.293 0.000 2.355 67 S HA 0.072 4.562 4.470 0.033 0.000 0.222 67 S C 1.810 176.415 174.600 0.009 0.000 1.031 67 S CA 1.125 59.405 58.200 0.135 0.000 0.993 67 S CB -0.382 62.930 63.200 0.186 0.000 0.859 67 S HN 0.415 nan 8.310 nan 0.000 0.453 68 I N 1.666 122.267 120.570 0.052 0.000 2.315 68 I HA -0.103 4.087 4.170 0.033 0.000 0.248 68 I C 2.655 178.630 176.117 -0.238 0.000 1.117 68 I CA 1.361 62.642 61.300 -0.032 0.000 1.404 68 I CB -1.945 36.086 38.000 0.053 0.000 1.071 68 I HN 0.350 nan 8.210 nan 0.000 0.419 69 G N -0.253 108.359 108.800 -0.312 0.000 2.422 69 G HA2 -0.329 3.652 3.960 0.033 0.000 0.218 69 G HA3 -0.329 3.652 3.960 0.033 0.000 0.218 69 G C 1.730 176.459 174.900 -0.284 0.000 1.146 69 G CA 0.506 45.203 45.100 -0.672 0.000 0.769 69 G HN 0.317 nan 8.290 nan 0.000 0.547 70 Y N 2.166 122.287 120.300 -0.298 0.000 2.114 70 Y HA -0.205 4.365 4.550 0.033 0.000 0.282 70 Y C 3.152 178.940 175.900 -0.187 0.000 1.165 70 Y CA 1.932 59.848 58.100 -0.306 0.000 1.148 70 Y CB -0.302 37.809 38.460 -0.581 0.000 0.972 70 Y HN 0.238 nan 8.280 nan 0.000 0.504 71 S N 0.265 116.022 115.700 0.095 0.000 2.356 71 S HA -0.199 4.291 4.470 0.033 0.000 0.223 71 S C 2.082 176.681 174.600 -0.001 0.000 1.032 71 S CA 1.704 59.950 58.200 0.077 0.000 1.005 71 S CB -0.513 62.698 63.200 0.019 0.000 0.867 71 S HN 0.471 nan 8.310 nan 0.000 0.449 72 I N 0.967 121.463 120.570 -0.123 0.000 2.252 72 I HA -0.131 4.059 4.170 0.033 0.000 0.245 72 I C 2.158 178.226 176.117 -0.081 0.000 1.102 72 I CA 0.889 62.108 61.300 -0.135 0.000 1.385 72 I CB -0.391 37.427 38.000 -0.303 0.000 1.064 72 I HN 0.147 nan 8.210 nan 0.000 0.414 73 V N 0.293 120.138 119.914 -0.114 0.000 2.358 73 V HA -0.317 3.823 4.120 0.033 0.000 0.246 73 V C 2.489 178.554 176.094 -0.049 0.000 1.047 73 V CA 2.218 64.478 62.300 -0.068 0.000 1.035 73 V CB -0.882 30.880 31.823 -0.103 0.000 0.658 73 V HN 0.469 nan 8.190 nan 0.000 0.452 74 H N 0.466 119.466 119.070 -0.117 0.000 2.353 74 H HA -0.122 4.455 4.556 0.035 0.000 0.300 74 H C 2.470 177.803 175.328 0.008 0.000 1.090 74 H CA 2.015 58.031 56.048 -0.053 0.000 1.327 74 H CB -0.127 29.599 29.762 -0.059 0.000 1.383 74 H HN 0.091 nan 8.280 nan 0.000 0.508 75 R N 0.795 121.228 120.500 -0.111 0.000 2.073 75 R HA -0.126 4.234 4.340 0.033 0.000 0.234 75 R C 1.312 177.543 176.300 -0.115 0.000 1.134 75 R CA 1.939 57.974 56.100 -0.108 0.000 0.952 75 R CB -0.608 29.683 30.300 -0.015 0.000 0.850 75 R HN 0.438 nan 8.270 nan 0.000 0.433 76 D N 0.345 120.717 120.400 -0.047 0.000 2.104 76 D HA -0.182 4.478 4.640 0.033 0.000 0.194 76 D C 1.992 178.310 176.300 0.031 0.000 0.994 76 D CA 1.221 55.244 54.000 0.038 0.000 0.830 76 D CB -0.141 40.712 40.800 0.088 0.000 0.959 76 D HN 0.163 nan 8.370 nan 0.000 0.452 77 M N 0.631 120.173 119.600 -0.097 0.000 2.117 77 M HA -0.109 4.391 4.480 0.033 0.000 0.262 77 M C 1.993 177.986 176.300 -0.511 0.000 1.065 77 M CA 1.219 56.369 55.300 -0.250 0.000 1.114 77 M CB -0.939 31.564 32.600 -0.162 0.000 1.361 77 M HN 0.138 nan 8.290 nan 0.000 0.408 78 E N 0.137 120.060 120.200 -0.462 0.000 2.085 78 E HA -0.209 4.161 4.350 0.033 0.000 0.194 78 E C 1.788 178.225 176.600 -0.273 0.000 0.994 78 E CA 1.436 57.615 56.400 -0.368 0.000 0.801 78 E CB -0.334 29.222 29.700 -0.240 0.000 0.743 78 E HN 0.643 nan 8.360 nan 0.000 0.453 79 N N 0.505 119.090 118.700 -0.191 0.000 2.069 79 N HA -0.185 4.576 4.740 0.033 0.000 0.191 79 N C 1.843 177.179 175.510 -0.289 0.000 1.031 79 N CA 0.731 53.698 53.050 -0.138 0.000 0.852 79 N CB -0.082 38.413 38.487 0.013 0.000 1.018 79 N HN 0.024 nan 8.380 nan 0.000 0.423 80 L N 1.285 122.215 121.223 -0.489 0.000 2.027 80 L HA -0.131 4.229 4.340 0.033 0.000 0.206 80 L C 1.709 178.221 176.870 -0.595 0.000 1.074 80 L CA 1.809 56.127 54.840 -0.871 0.000 0.745 80 L CB -0.743 40.635 42.059 -1.135 0.000 0.898 80 L HN 0.098 nan 8.230 nan 0.000 0.433 81 D N -0.826 119.285 120.400 -0.481 0.000 2.123 81 D HA -0.235 4.426 4.640 0.033 0.000 0.196 81 D C 2.184 178.334 176.300 -0.249 0.000 0.992 81 D CA 1.537 55.340 54.000 -0.329 0.000 0.833 81 D CB -0.161 40.410 40.800 -0.382 0.000 0.954 81 D HN 0.434 nan 8.370 nan 0.000 0.455 82 L N -0.366 120.722 121.223 -0.226 0.000 2.201 82 L HA -0.100 4.260 4.340 0.033 0.000 0.212 82 L C 2.455 179.227 176.870 -0.163 0.000 1.105 82 L CA 0.635 55.385 54.840 -0.149 0.000 0.775 82 L CB -0.279 41.711 42.059 -0.116 0.000 0.913 82 L HN 0.211 nan 8.230 nan 0.000 0.440 83 M N -1.525 117.936 119.600 -0.231 0.000 2.254 83 M HA -0.142 4.359 4.480 0.033 0.000 0.265 83 M C 2.196 178.365 176.300 -0.217 0.000 1.066 83 M CA 1.125 56.294 55.300 -0.219 0.000 1.123 83 M CB -0.269 32.166 32.600 -0.275 0.000 1.388 83 M HN 0.067 nan 8.290 nan 0.000 0.425 84 V N 0.435 120.183 119.914 -0.275 0.000 2.379 84 V HA -0.205 3.935 4.120 0.033 0.000 0.245 84 V C 2.359 178.375 176.094 -0.130 0.000 1.044 84 V CA 1.141 63.301 62.300 -0.232 0.000 1.036 84 V CB -0.541 31.086 31.823 -0.327 0.000 0.664 84 V HN 0.349 nan 8.190 nan 0.000 0.453 85 I N 0.433 120.939 120.570 -0.107 0.000 2.226 85 I HA -0.191 3.999 4.170 0.033 0.000 0.245 85 I C 2.308 178.391 176.117 -0.057 0.000 1.100 85 I CA 1.544 62.808 61.300 -0.060 0.000 1.374 85 I CB -1.352 36.621 38.000 -0.046 0.000 1.057 85 I HN 0.327 nan 8.210 nan 0.000 0.413 86 D N 1.107 121.464 120.400 -0.072 0.000 2.104 86 D HA -0.148 4.512 4.640 0.033 0.000 0.194 86 D C 2.271 178.539 176.300 -0.053 0.000 0.994 86 D CA 1.757 55.722 54.000 -0.058 0.000 0.830 86 D CB -0.101 40.658 40.800 -0.067 0.000 0.959 86 D HN 0.325 nan 8.370 nan 0.000 0.452 87 A N 0.494 123.274 122.820 -0.067 0.000 1.898 87 A HA -0.138 4.202 4.320 0.033 0.000 0.216 87 A C 2.293 179.851 177.584 -0.043 0.000 1.181 87 A CA 1.311 53.314 52.037 -0.056 0.000 0.620 87 A CB -0.537 18.420 19.000 -0.072 0.000 0.819 87 A HN 0.152 nan 8.150 nan 0.000 0.442 88 M N -0.696 118.877 119.600 -0.043 0.000 2.108 88 M HA -0.127 4.373 4.480 0.033 0.000 0.261 88 M C 2.052 178.340 176.300 -0.019 0.000 1.066 88 M CA 1.634 56.917 55.300 -0.028 0.000 1.107 88 M CB -0.547 32.039 32.600 -0.022 0.000 1.356 88 M HN 0.377 nan 8.290 nan 0.000 0.406 89 I N -0.077 120.482 120.570 -0.019 0.000 2.394 89 I HA -0.243 3.947 4.170 0.033 0.000 0.251 89 I C 2.179 178.287 176.117 -0.014 0.000 1.136 89 I CA 1.265 62.558 61.300 -0.011 0.000 1.425 89 I CB -0.361 37.634 38.000 -0.008 0.000 1.079 89 I HN 0.333 nan 8.210 nan 0.000 0.425 90 E N 0.310 120.499 120.200 -0.019 0.000 2.153 90 E HA -0.187 4.183 4.350 0.033 0.000 0.194 90 E C 1.798 178.389 176.600 -0.016 0.000 0.988 90 E CA 1.051 57.440 56.400 -0.018 0.000 0.811 90 E CB 0.007 29.694 29.700 -0.021 0.000 0.746 90 E HN 0.355 nan 8.360 nan 0.000 0.466 91 M N -0.719 118.870 119.600 -0.018 0.000 2.563 91 M HA 0.127 4.627 4.480 0.033 0.000 0.231 91 M C 1.181 177.471 176.300 -0.017 0.000 1.136 91 M CA 0.584 55.874 55.300 -0.017 0.000 1.026 91 M CB 0.015 32.605 32.600 -0.018 0.000 1.597 91 M HN 0.248 nan 8.290 nan 0.000 0.495 92 G N 1.006 109.797 108.800 -0.016 0.000 2.148 92 G HA2 -0.270 3.710 3.960 0.033 0.000 0.254 92 G HA3 -0.270 3.710 3.960 0.033 0.000 0.254 92 G C 0.313 175.200 174.900 -0.022 0.000 0.981 92 G CA 0.209 45.299 45.100 -0.018 0.000 0.670 92 G HN 0.429 nan 8.290 nan 0.000 0.528 93 M N -0.907 118.682 119.600 -0.018 0.000 2.167 93 M HA 0.382 4.882 4.480 0.033 0.000 0.300 93 M C 1.277 177.570 176.300 -0.011 0.000 1.171 93 M CA 0.384 55.674 55.300 -0.018 0.000 1.171 93 M CB 0.459 33.053 32.600 -0.011 0.000 1.396 93 M HN 0.088 nan 8.290 nan 0.000 0.466 94 R N 1.246 121.740 120.500 -0.010 0.000 3.194 94 R HA 0.322 4.682 4.340 0.033 0.000 0.306 94 R C -2.440 173.950 176.300 0.150 0.000 1.347 94 R CA -1.419 54.696 56.100 0.025 0.000 1.540 94 R CB 0.024 30.229 30.300 -0.157 0.000 1.352 94 R HN 0.349 nan 8.270 nan 0.000 0.621 95 P HA 0.230 nan 4.420 nan 0.000 0.276 95 P C -0.703 176.607 177.300 0.017 0.000 1.244 95 P CA -0.467 62.669 63.100 0.059 0.000 0.801 95 P CB 1.439 33.150 31.700 0.017 0.000 1.006 96 I N 0.855 121.359 120.570 -0.111 0.000 2.627 96 I HA 0.200 4.390 4.170 0.033 0.000 0.288 96 I C -0.617 175.358 176.117 -0.236 0.000 1.202 96 I CA -0.539 60.582 61.300 -0.298 0.000 1.050 96 I CB 1.517 39.035 38.000 -0.803 0.000 1.264 96 I HN 0.398 nan 8.210 nan 0.000 0.429 97 S N 6.303 121.932 115.700 -0.117 0.000 2.565 97 S HA 0.702 5.192 4.470 0.033 0.000 0.276 97 S C -0.427 174.141 174.600 -0.055 0.000 1.326 97 S CA -0.503 57.690 58.200 -0.013 0.000 1.045 97 S CB 1.322 64.594 63.200 0.120 0.000 0.918 97 S HN 0.510 nan 8.310 nan 0.000 0.505 98 V N 4.367 124.252 119.914 -0.048 0.000 2.380 98 V HA 0.359 4.499 4.120 0.033 0.000 0.268 98 V C -2.551 173.456 176.094 -0.144 0.000 1.008 98 V CA -1.726 60.549 62.300 -0.041 0.000 0.823 98 V CB 0.649 32.489 31.823 0.028 0.000 1.053 98 V HN 0.769 nan 8.190 nan 0.000 0.446 99 P HA 0.225 nan 4.420 nan 0.000 0.271 99 P C 1.106 178.203 177.300 -0.339 0.000 1.216 99 P CA -0.276 62.592 63.100 -0.386 0.000 0.771 99 P CB 0.910 32.544 31.700 -0.109 0.000 0.864 100 I N 2.069 122.357 120.570 -0.470 0.000 2.315 100 I HA -0.228 3.962 4.170 0.033 0.000 0.251 100 I C 2.003 177.889 176.117 -0.385 0.000 1.125 100 I CA 1.861 62.813 61.300 -0.580 0.000 1.392 100 I CB -1.879 35.675 38.000 -0.743 0.000 1.065 100 I HN 0.363 nan 8.210 nan 0.000 0.424 101 S N 0.421 115.967 115.700 -0.257 0.000 2.507 101 S HA 0.051 4.541 4.470 0.033 0.000 0.235 101 S C 1.769 176.309 174.600 -0.099 0.000 0.988 101 S CA 0.674 58.785 58.200 -0.148 0.000 0.944 101 S CB -0.310 62.700 63.200 -0.317 0.000 0.762 101 S HN 0.405 nan 8.310 nan 0.000 0.526 102 A N 0.458 123.212 122.820 -0.109 0.000 2.390 102 A HA 0.555 4.895 4.320 0.033 0.000 0.232 102 A C 0.598 178.164 177.584 -0.029 0.000 1.233 102 A CA -0.434 51.571 52.037 -0.055 0.000 0.907 102 A CB -0.003 18.971 19.000 -0.043 0.000 0.967 102 A HN 0.485 nan 8.150 nan 0.000 0.512 103 L N 0.754 121.955 121.223 -0.036 0.000 2.379 103 L HA 0.365 4.725 4.340 0.033 0.000 0.269 103 L C 0.379 177.297 176.870 0.080 0.000 1.084 103 L CA -0.835 54.001 54.840 -0.007 0.000 0.802 103 L CB 0.767 42.776 42.059 -0.084 0.000 1.175 103 L HN 0.257 nan 8.230 nan 0.000 0.448 104 R N 1.133 121.659 120.500 0.044 0.000 2.679 104 R HA 0.156 4.516 4.340 0.033 0.000 0.268 104 R C -1.187 175.160 176.300 0.078 0.000 1.044 104 R CA 0.086 56.215 56.100 0.047 0.000 1.105 104 R CB 0.379 30.676 30.300 -0.004 0.000 0.989 104 R HN 0.423 nan 8.270 nan 0.000 0.447 105 Y N 2.033 122.262 120.300 -0.117 0.000 2.433 105 Y HA 0.141 4.708 4.550 0.027 0.000 0.337 105 Y C -0.961 174.805 175.900 -0.223 0.000 1.026 105 Y CA -1.106 56.815 58.100 -0.298 0.000 1.037 105 Y CB 1.432 39.655 38.460 -0.395 0.000 1.245 105 Y HN 0.694 nan 8.280 nan 0.000 0.443 106 D N 2.569 122.429 120.400 -0.900 0.000 2.673 106 D HA 0.360 5.020 4.640 0.033 0.000 0.278 106 D C 1.107 176.915 176.300 -0.819 0.000 1.393 106 D CA 0.321 53.926 54.000 -0.659 0.000 0.805 106 D CB 0.465 41.060 40.800 -0.341 0.000 1.110 106 D HN 0.985 nan 8.370 nan 0.000 0.476 107 G N 0.200 108.029 108.800 -1.618 0.000 2.391 107 G HA2 -0.210 3.770 3.960 0.033 0.000 0.204 107 G HA3 -0.210 3.770 3.960 0.033 0.000 0.204 107 G C 0.304 174.825 174.900 -0.632 0.000 1.012 107 G CA -0.438 44.142 45.100 -0.867 0.000 0.651 107 G HN 0.436 nan 8.290 nan 0.000 0.494 108 R N -0.752 119.354 120.500 -0.656 0.000 2.888 108 R HA 0.694 5.054 4.340 0.033 0.000 0.266 108 R C -1.026 174.984 176.300 -0.484 0.000 1.020 108 R CA -0.845 55.025 56.100 -0.383 0.000 0.963 108 R CB 1.134 31.363 30.300 -0.120 0.000 1.197 108 R HN 0.027 nan 8.270 nan 0.000 0.481 109 F N 0.366 120.218 119.950 -0.163 0.000 2.384 109 F HA 0.114 4.667 4.527 0.044 0.000 0.338 109 F C 0.775 176.340 175.800 -0.391 0.000 1.103 109 F CA -0.320 57.459 58.000 -0.368 0.000 1.157 109 F CB 0.705 39.221 39.000 -0.806 0.000 1.167 109 F HN 0.293 nan 8.300 nan 0.000 0.529 110 D N 2.362 122.692 120.400 -0.116 0.000 2.393 110 D HA 0.047 4.707 4.640 0.033 0.000 0.232 110 D C -0.108 176.138 176.300 -0.090 0.000 1.192 110 D CA 0.011 53.973 54.000 -0.063 0.000 0.882 110 D CB 0.010 40.790 40.800 -0.034 0.000 1.038 110 D HN 0.388 nan 8.370 nan 0.000 0.499 111 Y N 1.923 122.265 120.300 0.070 0.000 2.462 111 Y HA 0.028 4.600 4.550 0.036 0.000 0.293 111 Y C 2.305 178.223 175.900 0.029 0.000 1.195 111 Y CA 0.002 58.131 58.100 0.049 0.000 1.276 111 Y CB 0.126 38.616 38.460 0.050 0.000 1.082 111 Y HN 0.320 nan 8.280 nan 0.000 0.514 112 T N 1.019 115.648 114.554 0.125 0.000 2.680 112 T HA -0.201 4.169 4.350 0.033 0.000 0.268 112 T C -0.493 174.229 174.700 0.035 0.000 1.033 112 T CA 1.827 63.967 62.100 0.067 0.000 1.152 112 T CB -1.072 67.810 68.868 0.024 0.000 0.859 112 T HN 0.270 nan 8.240 nan 0.000 0.452 113 P HA 0.037 nan 4.420 nan 0.000 0.217 113 P C 1.608 178.957 177.300 0.082 0.000 1.150 113 P CA 0.747 63.837 63.100 -0.017 0.000 0.832 113 P CB -0.177 31.538 31.700 0.025 0.000 0.787 114 L N -1.176 120.157 121.223 0.185 0.000 2.056 114 L HA -0.143 4.217 4.340 0.033 0.000 0.207 114 L C 2.234 179.206 176.870 0.170 0.000 1.078 114 L CA 1.311 56.289 54.840 0.230 0.000 0.749 114 L CB -0.847 41.327 42.059 0.191 0.000 0.901 114 L HN -0.035 nan 8.230 nan 0.000 0.433 115 I N -0.208 120.429 120.570 0.112 0.000 2.226 115 I HA -0.276 3.914 4.170 0.033 0.000 0.245 115 I C 2.647 178.796 176.117 0.054 0.000 1.100 115 I CA 1.382 62.727 61.300 0.074 0.000 1.374 115 I CB -1.170 36.864 38.000 0.057 0.000 1.057 115 I HN 0.283 nan 8.210 nan 0.000 0.413 116 R N -0.257 120.241 120.500 -0.003 0.000 2.096 116 R HA -0.228 4.132 4.340 0.033 0.000 0.240 116 R C 2.453 178.729 176.300 -0.040 0.000 1.139 116 R CA 1.757 57.812 56.100 -0.074 0.000 0.952 116 R CB -0.338 29.842 30.300 -0.201 0.000 0.854 116 R HN 0.253 nan 8.270 nan 0.000 0.436 117 Y N 0.399 120.732 120.300 0.054 0.000 2.181 117 Y HA -0.183 4.387 4.550 0.033 0.000 0.288 117 Y C 2.121 178.129 175.900 0.179 0.000 1.146 117 Y CA 1.221 59.385 58.100 0.107 0.000 1.164 117 Y CB -0.294 38.184 38.460 0.029 0.000 0.982 117 Y HN 0.050 nan 8.280 nan 0.000 0.515 118 I N -0.210 120.516 120.570 0.259 0.000 2.179 118 I HA -0.320 3.870 4.170 0.033 0.000 0.242 118 I C 1.816 178.012 176.117 0.132 0.000 1.088 118 I CA 1.588 62.990 61.300 0.169 0.000 1.357 118 I CB -0.363 37.698 38.000 0.102 0.000 1.051 118 I HN 0.147 nan 8.210 nan 0.000 0.409 119 D N 0.996 121.460 120.400 0.106 0.000 2.178 119 D HA -0.123 4.538 4.640 0.033 0.000 0.201 119 D C 1.957 178.310 176.300 0.088 0.000 0.980 119 D CA 1.389 55.433 54.000 0.072 0.000 0.842 119 D CB -0.065 40.762 40.800 0.045 0.000 0.948 119 D HN 0.368 nan 8.370 nan 0.000 0.472 120 A N -0.733 122.180 122.820 0.155 0.000 2.275 120 A HA 0.468 4.808 4.320 0.033 0.000 0.212 120 A C 1.686 179.348 177.584 0.129 0.000 1.201 120 A CA 0.933 53.080 52.037 0.182 0.000 0.843 120 A CB 0.072 19.253 19.000 0.302 0.000 0.873 120 A HN 0.233 nan 8.150 nan 0.000 0.492 121 G N -2.080 106.783 108.800 0.105 0.000 2.163 121 G HA2 -0.206 3.775 3.960 0.033 0.000 0.213 121 G HA3 -0.206 3.775 3.960 0.033 0.000 0.213 121 G C -0.033 174.797 174.900 -0.118 0.000 0.991 121 G CA -0.015 45.060 45.100 -0.042 0.000 0.653 121 G HN 0.276 nan 8.290 nan 0.000 0.518 122 F N -0.197 119.803 119.950 0.083 0.000 2.380 122 F HA 0.634 5.182 4.527 0.034 0.000 0.319 122 F C 0.887 176.700 175.800 0.021 0.000 1.113 122 F CA -0.779 57.248 58.000 0.046 0.000 1.056 122 F CB 1.610 40.635 39.000 0.043 0.000 1.289 122 F HN -0.075 nan 8.300 nan 0.000 0.515 123 V N 3.948 123.971 119.914 0.182 0.000 2.294 123 V HA 0.254 4.394 4.120 0.033 0.000 0.272 123 V C -2.163 173.966 176.094 0.059 0.000 1.027 123 V CA -1.855 60.501 62.300 0.093 0.000 0.823 123 V CB 0.514 32.364 31.823 0.045 0.000 1.030 123 V HN 0.446 nan 8.190 nan 0.000 0.457 124 P HA 0.164 nan 4.420 nan 0.000 0.271 124 P C -0.677 176.622 177.300 -0.001 0.000 1.216 124 P CA 0.111 63.202 63.100 -0.015 0.000 0.771 124 P CB 1.489 33.221 31.700 0.053 0.000 0.864 125 V N 2.657 122.566 119.914 -0.007 0.000 2.409 125 V HA 0.466 4.606 4.120 0.033 0.000 0.291 125 V C 0.460 176.579 176.094 0.040 0.000 1.020 125 V CA -0.121 62.205 62.300 0.044 0.000 0.848 125 V CB 1.362 33.237 31.823 0.087 0.000 0.990 125 V HN 0.665 nan 8.190 nan 0.000 0.430 126 S N 3.672 119.372 115.700 -0.000 0.000 2.704 126 S HA 0.967 5.457 4.470 0.033 0.000 0.296 126 S C -1.565 172.934 174.600 -0.168 0.000 1.138 126 S CA -0.476 57.639 58.200 -0.141 0.000 0.875 126 S CB 1.913 65.021 63.200 -0.153 0.000 1.151 126 S HN 0.795 nan 8.310 nan 0.000 0.500 127 Y N -1.718 118.417 120.300 -0.274 0.000 2.677 127 Y HA 0.688 5.259 4.550 0.035 0.000 0.334 127 Y C -0.020 175.752 175.900 -0.214 0.000 1.196 127 Y CA -1.191 56.645 58.100 -0.441 0.000 1.059 127 Y CB 0.242 38.170 38.460 -0.886 0.000 1.315 127 Y HN 0.759 nan 8.280 nan 0.000 0.455 128 G N 1.273 110.092 108.800 0.031 0.000 2.380 128 G HA2 0.400 4.380 3.960 0.033 0.000 0.242 128 G HA3 0.400 4.380 3.960 0.033 0.000 0.242 128 G C -1.190 173.776 174.900 0.110 0.000 1.298 128 G CA 0.602 45.731 45.100 0.049 0.000 0.878 128 G HN 0.708 nan 8.290 nan 0.000 0.542 129 D N -0.088 120.361 120.400 0.081 0.000 2.623 129 D HA 0.324 4.984 4.640 0.033 0.000 0.241 129 D C 0.151 176.494 176.300 0.071 0.000 1.241 129 D CA -0.407 53.644 54.000 0.085 0.000 0.788 129 D CB 1.986 42.772 40.800 -0.023 0.000 1.413 129 D HN 0.521 nan 8.370 nan 0.000 0.429 130 V N 0.662 120.536 119.914 -0.067 0.000 3.051 130 V HA 0.707 4.847 4.120 0.033 0.000 0.306 130 V C -0.363 175.720 176.094 -0.019 0.000 1.083 130 V CA 0.193 62.353 62.300 -0.233 0.000 1.104 130 V CB 0.259 31.503 31.823 -0.966 0.000 1.027 130 V HN 0.590 nan 8.190 nan 0.000 0.483 131 Y N 0.160 120.441 120.300 -0.031 0.000 2.656 131 Y HA 0.723 5.291 4.550 0.029 0.000 0.334 131 Y C -0.896 175.176 175.900 0.286 0.000 1.179 131 Y CA -1.696 56.482 58.100 0.129 0.000 1.050 131 Y CB 1.425 39.910 38.460 0.043 0.000 1.308 131 Y HN 0.570 nan 8.280 nan 0.000 0.456 132 I N 3.273 123.977 120.570 0.223 0.000 2.308 132 I HA 0.220 4.410 4.170 0.033 0.000 0.293 132 I C 0.957 177.022 176.117 -0.087 0.000 1.078 132 I CA -0.124 61.242 61.300 0.110 0.000 1.292 132 I CB 1.441 39.515 38.000 0.122 0.000 1.423 132 I HN 0.800 nan 8.210 nan 0.000 0.493 133 K N 4.370 124.601 120.400 -0.283 0.000 2.116 133 K HA -0.065 4.275 4.320 0.033 0.000 0.203 133 K C -0.132 176.480 176.600 0.021 0.000 1.052 133 K CA 1.195 57.370 56.287 -0.186 0.000 0.952 133 K CB 0.353 32.686 32.500 -0.278 0.000 0.729 133 K HN 0.889 nan 8.250 nan 0.000 0.446 134 D N -3.286 117.027 120.400 -0.144 0.000 2.792 134 D HA 0.004 4.664 4.640 0.033 0.000 0.335 134 D C -0.278 175.848 176.300 -0.290 0.000 1.353 134 D CA -0.699 53.188 54.000 -0.189 0.000 0.839 134 D CB 0.346 40.980 40.800 -0.277 0.000 1.396 134 D HN -0.118 nan 8.370 nan 0.000 0.479 135 E N -1.256 118.812 120.200 -0.220 0.000 2.401 135 E HA -0.146 4.224 4.350 0.033 0.000 0.199 135 E C 0.607 177.124 176.600 -0.138 0.000 1.023 135 E CA 1.167 57.496 56.400 -0.119 0.000 0.859 135 E CB -0.226 29.477 29.700 0.005 0.000 0.780 135 E HN 0.496 nan 8.360 nan 0.000 0.523 136 H N -2.495 116.486 119.070 -0.149 0.000 2.767 136 H HA 0.440 4.987 4.556 -0.015 0.000 0.260 136 H C -0.440 174.730 175.328 -0.263 0.000 1.172 136 H CA -0.422 55.511 56.048 -0.192 0.000 1.048 136 H CB 0.440 30.134 29.762 -0.112 0.000 1.697 136 H HN -0.157 nan 8.280 nan 0.000 0.606 137 S N 0.833 116.232 115.700 -0.502 0.000 2.546 137 S HA 0.416 4.906 4.470 0.033 0.000 0.272 137 S C -1.655 172.721 174.600 -0.373 0.000 1.140 137 S CA -0.669 57.304 58.200 -0.378 0.000 0.920 137 S CB 1.642 64.675 63.200 -0.278 0.000 1.083 137 S HN 0.184 nan 8.310 nan 0.000 0.476 138 Y N 1.186 121.429 120.300 -0.096 0.000 2.331 138 Y HA 0.692 5.268 4.550 0.043 0.000 0.338 138 Y C 0.827 176.595 175.900 -0.221 0.000 0.992 138 Y CA -0.804 57.236 58.100 -0.100 0.000 1.121 138 Y CB 1.391 39.913 38.460 0.103 0.000 1.184 138 Y HN 0.844 nan 8.280 nan 0.000 0.469 139 G N 2.506 111.061 108.800 -0.408 0.000 2.521 139 G HA2 0.709 4.689 3.960 0.033 0.000 0.323 139 G HA3 0.709 4.689 3.960 0.033 0.000 0.323 139 G C -1.156 173.682 174.900 -0.103 0.000 1.211 139 G CA -0.794 44.040 45.100 -0.442 0.000 0.979 139 G HN 0.560 nan 8.290 nan 0.000 0.490 140 I N 0.162 120.857 120.570 0.208 0.000 2.418 140 I HA 0.213 4.403 4.170 0.033 0.000 0.287 140 I C -1.424 174.997 176.117 0.506 0.000 1.008 140 I CA -0.687 60.793 61.300 0.300 0.000 1.104 140 I CB 2.100 40.204 38.000 0.174 0.000 1.264 140 I HN 0.356 nan 8.210 nan 0.000 0.438 141 Y N 6.112 126.593 120.300 0.301 0.000 2.353 141 Y HA 0.328 4.900 4.550 0.037 0.000 0.340 141 Y C 0.675 176.620 175.900 0.076 0.000 0.972 141 Y CA -0.777 57.412 58.100 0.148 0.000 1.157 141 Y CB 1.320 39.723 38.460 -0.096 0.000 1.157 141 Y HN 0.616 nan 8.280 nan 0.000 0.495 142 S N 1.937 117.597 115.700 -0.067 0.000 2.632 142 S HA 0.346 4.836 4.470 0.033 0.000 0.267 142 S C 1.404 175.964 174.600 -0.066 0.000 1.276 142 S CA -0.268 57.926 58.200 -0.010 0.000 0.998 142 S CB 1.328 64.552 63.200 0.039 0.000 0.953 142 S HN 0.899 nan 8.310 nan 0.000 0.547 143 G N 0.380 109.191 108.800 0.018 0.000 2.448 143 G HA2 -0.161 3.819 3.960 0.033 0.000 0.219 143 G HA3 -0.161 3.819 3.960 0.033 0.000 0.219 143 G C 0.808 175.740 174.900 0.053 0.000 1.127 143 G CA 0.739 45.851 45.100 0.021 0.000 0.766 143 G HN 0.756 nan 8.290 nan 0.000 0.552 144 D N 1.047 121.506 120.400 0.098 0.000 2.117 144 D HA -0.064 4.596 4.640 0.033 0.000 0.198 144 D C 2.047 178.364 176.300 0.029 0.000 0.982 144 D CA 0.867 54.975 54.000 0.180 0.000 0.828 144 D CB -0.258 40.610 40.800 0.113 0.000 0.967 144 D HN 0.154 nan 8.370 nan 0.000 0.464 145 D N 0.649 120.947 120.400 -0.171 0.000 2.116 145 D HA -0.137 4.523 4.640 0.033 0.000 0.193 145 D C 2.322 178.494 176.300 -0.214 0.000 0.998 145 D CA 0.619 54.384 54.000 -0.392 0.000 0.836 145 D CB -0.352 39.708 40.800 -1.235 0.000 0.951 145 D HN 0.284 nan 8.370 nan 0.000 0.449 146 I N 0.498 120.973 120.570 -0.158 0.000 2.179 146 I HA -0.249 3.942 4.170 0.033 0.000 0.242 146 I C 2.521 178.624 176.117 -0.024 0.000 1.088 146 I CA 0.737 62.065 61.300 0.046 0.000 1.357 146 I CB -0.213 37.805 38.000 0.030 0.000 1.051 146 I HN -0.023 nan 8.210 nan 0.000 0.409 147 M N 0.522 120.109 119.600 -0.022 0.000 2.106 147 M HA -0.231 4.269 4.480 0.033 0.000 0.259 147 M C 2.644 178.954 176.300 0.017 0.000 1.068 147 M CA 2.142 57.420 55.300 -0.037 0.000 1.100 147 M CB -1.290 31.289 32.600 -0.035 0.000 1.351 147 M HN 0.354 nan 8.290 nan 0.000 0.404 148 A N 0.381 123.243 122.820 0.069 0.000 1.908 148 A HA -0.200 4.140 4.320 0.033 0.000 0.218 148 A C 1.839 179.443 177.584 0.034 0.000 1.181 148 A CA 2.094 54.169 52.037 0.062 0.000 0.627 148 A CB -0.781 18.256 19.000 0.060 0.000 0.818 148 A HN 0.417 nan 8.150 nan 0.000 0.445 149 D N -0.547 119.878 120.400 0.041 0.000 2.123 149 D HA -0.142 4.518 4.640 0.033 0.000 0.196 149 D C 1.948 178.152 176.300 -0.160 0.000 0.992 149 D CA 1.256 55.256 54.000 0.000 0.000 0.833 149 D CB -0.291 40.554 40.800 0.076 0.000 0.954 149 D HN 0.275 nan 8.370 nan 0.000 0.455 150 M N 0.311 119.786 119.600 -0.209 0.000 2.254 150 M HA 0.030 4.530 4.480 0.033 0.000 0.265 150 M C 2.234 178.467 176.300 -0.111 0.000 1.066 150 M CA 0.552 55.719 55.300 -0.223 0.000 1.123 150 M CB -0.987 31.490 32.600 -0.205 0.000 1.388 150 M HN -0.040 nan 8.290 nan 0.000 0.425 151 A N 0.245 123.027 122.820 -0.063 0.000 1.877 151 A HA -0.213 4.127 4.320 0.033 0.000 0.216 151 A C 2.133 179.705 177.584 -0.019 0.000 1.186 151 A CA 2.034 54.056 52.037 -0.025 0.000 0.620 151 A CB -0.806 18.198 19.000 0.008 0.000 0.822 151 A HN 0.594 nan 8.150 nan 0.000 0.443 152 E N -0.402 119.790 120.200 -0.013 0.000 2.110 152 E HA -0.158 4.212 4.350 0.033 0.000 0.193 152 E C 1.891 178.487 176.600 -0.007 0.000 0.988 152 E CA 1.156 57.557 56.400 0.001 0.000 0.804 152 E CB -0.195 29.518 29.700 0.021 0.000 0.745 152 E HN 0.594 nan 8.360 nan 0.000 0.458 153 L N 0.167 121.371 121.223 -0.031 0.000 2.131 153 L HA -0.039 4.321 4.340 0.033 0.000 0.206 153 L C 2.228 179.085 176.870 -0.021 0.000 1.087 153 L CA 0.604 55.430 54.840 -0.024 0.000 0.767 153 L CB 0.054 42.079 42.059 -0.056 0.000 0.917 153 L HN 0.242 nan 8.230 nan 0.000 0.441 154 L N -1.392 119.811 121.223 -0.033 0.000 2.513 154 L HA 0.062 4.422 4.340 0.033 0.000 0.222 154 L C 0.292 177.155 176.870 -0.012 0.000 1.096 154 L CA -0.167 54.659 54.840 -0.022 0.000 0.857 154 L CB -0.065 41.974 42.059 -0.033 0.000 1.026 154 L HN 0.090 nan 8.230 nan 0.000 0.469 155 K N 0.587 120.980 120.400 -0.011 0.000 3.777 155 K HA -0.152 4.188 4.320 0.033 0.000 0.276 155 K C -2.240 174.358 176.600 -0.003 0.000 0.877 155 K CA 0.257 56.541 56.287 -0.004 0.000 0.724 155 K CB -1.680 30.819 32.500 -0.001 0.000 1.589 155 K HN 0.297 nan 8.250 nan 0.000 0.444 156 P HA 0.109 nan 4.420 nan 0.000 0.274 156 P C 0.435 177.740 177.300 0.008 0.000 1.246 156 P CA -0.248 62.850 63.100 -0.003 0.000 0.795 156 P CB 0.723 32.418 31.700 -0.010 0.000 1.006 157 D N -0.689 119.717 120.400 0.010 0.000 2.234 157 D HA 0.031 4.691 4.640 0.033 0.000 0.205 157 D C 0.399 176.726 176.300 0.046 0.000 0.962 157 D CA 1.271 55.284 54.000 0.021 0.000 0.855 157 D CB 0.311 41.119 40.800 0.013 0.000 0.951 157 D HN 0.095 nan 8.370 nan 0.000 0.500 158 V N 0.170 120.114 119.914 0.049 0.000 2.888 158 V HA 0.616 4.756 4.120 0.033 0.000 0.309 158 V C -0.804 175.340 176.094 0.083 0.000 1.114 158 V CA -1.075 61.288 62.300 0.105 0.000 0.940 158 V CB 2.176 34.044 31.823 0.075 0.000 1.021 158 V HN 0.061 nan 8.190 nan 0.000 0.426 159 A N 3.511 126.416 122.820 0.141 0.000 2.355 159 A HA 0.931 5.271 4.320 0.033 0.000 0.317 159 A C -1.150 176.528 177.584 0.158 0.000 1.094 159 A CA -0.597 51.481 52.037 0.069 0.000 0.764 159 A CB 1.815 20.847 19.000 0.053 0.000 1.230 159 A HN 0.728 nan 8.150 nan 0.000 0.448 160 V N 2.232 122.153 119.914 0.012 0.000 2.540 160 V HA 0.524 4.664 4.120 0.033 0.000 0.302 160 V C -1.249 174.809 176.094 -0.060 0.000 1.035 160 V CA -0.299 62.067 62.300 0.111 0.000 0.873 160 V CB 1.358 33.219 31.823 0.063 0.000 0.992 160 V HN 0.733 nan 8.190 nan 0.000 0.428 161 F N 4.598 124.629 119.950 0.135 0.000 2.444 161 F HA 0.602 5.148 4.527 0.032 0.000 0.342 161 F C 0.060 175.929 175.800 0.115 0.000 1.121 161 F CA -0.620 57.445 58.000 0.108 0.000 0.997 161 F CB 1.483 40.544 39.000 0.101 0.000 1.130 161 F HN 0.164 nan 8.300 nan 0.000 0.454 162 L N 3.973 125.339 121.223 0.237 0.000 2.272 162 L HA 0.576 4.936 4.340 0.033 0.000 0.289 162 L C 0.278 177.258 176.870 0.182 0.000 1.032 162 L CA -0.418 54.532 54.840 0.183 0.000 0.810 162 L CB 1.298 43.426 42.059 0.115 0.000 1.205 162 L HN 0.759 nan 8.230 nan 0.000 0.422 163 T N -2.740 111.915 114.554 0.168 0.000 2.718 163 T HA 0.297 4.667 4.350 0.033 0.000 0.267 163 T C 0.236 175.007 174.700 0.117 0.000 0.957 163 T CA -0.564 61.620 62.100 0.140 0.000 1.025 163 T CB 1.525 70.475 68.868 0.136 0.000 1.355 163 T HN 0.574 nan 8.240 nan 0.000 0.572 164 D N -0.168 120.292 120.400 0.100 0.000 2.342 164 D HA 0.201 4.861 4.640 0.033 0.000 0.221 164 D C 0.799 177.157 176.300 0.098 0.000 1.101 164 D CA -0.289 53.764 54.000 0.089 0.000 0.837 164 D CB -0.541 40.300 40.800 0.068 0.000 0.938 164 D HN 0.599 nan 8.370 nan 0.000 0.508 165 V N -3.552 116.434 119.914 0.119 0.000 3.113 165 V HA 0.437 4.577 4.120 0.033 0.000 0.316 165 V C 0.530 176.741 176.094 0.196 0.000 1.125 165 V CA -0.808 61.582 62.300 0.151 0.000 1.026 165 V CB 1.902 33.799 31.823 0.123 0.000 1.080 165 V HN -0.335 nan 8.190 nan 0.000 0.444 166 D N 0.978 121.527 120.400 0.248 0.000 2.264 166 D HA 0.334 4.994 4.640 0.033 0.000 0.208 166 D C 0.771 177.100 176.300 0.047 0.000 0.966 166 D CA 2.092 56.164 54.000 0.121 0.000 0.864 166 D CB 0.406 41.255 40.800 0.081 0.000 0.933 166 D HN 1.128 nan 8.370 nan 0.000 0.499 167 G N -0.950 107.920 108.800 0.116 0.000 2.325 167 G HA2 0.214 4.194 3.960 0.033 0.000 0.295 167 G HA3 0.214 4.194 3.960 0.033 0.000 0.295 167 G C -1.393 173.564 174.900 0.096 0.000 1.274 167 G CA -0.865 44.260 45.100 0.041 0.000 0.857 167 G HN -0.061 nan 8.290 nan 0.000 0.499 168 I N 1.148 121.742 120.570 0.040 0.000 2.471 168 I HA 0.337 4.527 4.170 0.033 0.000 0.286 168 I C -0.344 175.754 176.117 -0.031 0.000 1.079 168 I CA -0.017 61.321 61.300 0.064 0.000 1.398 168 I CB 0.062 38.094 38.000 0.052 0.000 1.403 168 I HN 0.391 nan 8.210 nan 0.000 0.530 169 Y N 2.849 123.124 120.300 -0.042 0.000 2.568 169 Y HA 0.117 4.687 4.550 0.033 0.000 0.327 169 Y C 1.754 177.606 175.900 -0.080 0.000 1.163 169 Y CA -0.456 57.616 58.100 -0.047 0.000 1.219 169 Y CB 1.596 40.034 38.460 -0.036 0.000 1.308 169 Y HN 0.652 nan 8.280 nan 0.000 0.503 170 S N 0.130 115.896 115.700 0.110 0.000 2.383 170 S HA -0.107 4.383 4.470 0.033 0.000 0.229 170 S C 0.025 174.628 174.600 0.004 0.000 1.030 170 S CA 1.162 59.373 58.200 0.018 0.000 1.002 170 S CB -0.417 62.796 63.200 0.021 0.000 0.829 170 S HN 0.655 nan 8.310 nan 0.000 0.467 171 K N -0.295 120.130 120.400 0.042 0.000 2.499 171 K HA 0.412 4.753 4.320 0.033 0.000 0.277 171 K C -1.834 174.748 176.600 -0.031 0.000 1.025 171 K CA -0.974 55.307 56.287 -0.010 0.000 0.900 171 K CB 0.273 32.760 32.500 -0.022 0.000 1.494 171 K HN -0.145 nan 8.250 nan 0.000 0.442 172 D N 2.495 122.858 120.400 -0.060 0.000 2.426 172 D HA 0.017 4.677 4.640 0.033 0.000 0.261 172 D C -1.314 174.881 176.300 -0.175 0.000 1.245 172 D CA -1.706 52.235 54.000 -0.099 0.000 0.917 172 D CB 0.886 41.644 40.800 -0.071 0.000 1.123 172 D HN 0.247 nan 8.370 nan 0.000 0.508 173 P HA -0.096 nan 4.420 nan 0.000 0.226 173 P C 0.835 177.980 177.300 -0.259 0.000 1.153 173 P CA 0.788 63.607 63.100 -0.468 0.000 0.777 173 P CB 0.417 31.482 31.700 -1.058 0.000 0.794 174 K N -0.323 119.967 120.400 -0.185 0.000 2.167 174 K HA 0.006 4.346 4.320 0.033 0.000 0.203 174 K C 2.221 178.773 176.600 -0.081 0.000 1.052 174 K CA 0.733 56.953 56.287 -0.111 0.000 0.956 174 K CB -0.002 32.452 32.500 -0.077 0.000 0.735 174 K HN 0.004 nan 8.250 nan 0.000 0.451 175 R N 0.502 120.954 120.500 -0.079 0.000 2.161 175 R HA 0.086 4.446 4.340 0.033 0.000 0.213 175 R C 0.285 176.552 176.300 -0.056 0.000 1.055 175 R CA 0.547 56.613 56.100 -0.057 0.000 0.996 175 R CB -0.082 30.189 30.300 -0.048 0.000 0.901 175 R HN 0.143 nan 8.270 nan 0.000 0.456 176 N N 1.398 120.053 118.700 -0.074 0.000 2.746 176 N HA 0.159 4.919 4.740 0.033 0.000 0.250 176 N C -2.112 173.361 175.510 -0.061 0.000 1.146 176 N CA -1.314 51.702 53.050 -0.058 0.000 0.828 176 N CB 1.977 40.434 38.487 -0.051 0.000 1.158 176 N HN -0.120 nan 8.380 nan 0.000 0.519 177 P HA -0.186 nan 4.420 nan 0.000 0.218 177 P C 0.719 178.010 177.300 -0.015 0.000 1.146 177 P CA 1.453 64.533 63.100 -0.033 0.000 0.820 177 P CB 0.321 32.008 31.700 -0.021 0.000 0.778 178 D N -0.869 119.526 120.400 -0.009 0.000 2.349 178 D HA 0.061 4.721 4.640 0.033 0.000 0.215 178 D C 0.676 176.995 176.300 0.031 0.000 1.016 178 D CA -0.104 53.902 54.000 0.009 0.000 0.870 178 D CB -0.613 40.190 40.800 0.004 0.000 0.917 178 D HN 0.016 nan 8.370 nan 0.000 0.524 179 A N 1.104 123.940 122.820 0.027 0.000 2.561 179 A HA 0.328 4.668 4.320 0.033 0.000 0.234 179 A C 0.567 178.285 177.584 0.223 0.000 1.055 179 A CA -0.027 52.065 52.037 0.092 0.000 0.756 179 A CB 0.243 19.250 19.000 0.013 0.000 0.986 179 A HN 0.366 nan 8.150 nan 0.000 0.505 180 V N 1.895 121.937 119.914 0.212 0.000 2.513 180 V HA 0.656 4.796 4.120 0.033 0.000 0.299 180 V C -0.018 176.064 176.094 -0.020 0.000 1.035 180 V CA -1.236 61.145 62.300 0.135 0.000 0.889 180 V CB 1.185 33.029 31.823 0.034 0.000 0.988 180 V HN 0.964 nan 8.190 nan 0.000 0.440 181 L N 5.203 126.234 121.223 -0.320 0.000 2.490 181 L HA 0.344 4.704 4.340 0.033 0.000 0.274 181 L C -0.267 176.408 176.870 -0.324 0.000 1.201 181 L CA 0.498 54.892 54.840 -0.742 0.000 0.869 181 L CB 0.059 41.753 42.059 -0.609 0.000 1.123 181 L HN 0.712 nan 8.230 nan 0.000 0.484 182 L N 6.685 127.743 121.223 -0.276 0.000 2.277 182 L HA 0.421 4.781 4.340 0.033 0.000 0.284 182 L C 1.271 178.091 176.870 -0.084 0.000 1.028 182 L CA -0.357 54.409 54.840 -0.123 0.000 0.835 182 L CB 0.951 42.966 42.059 -0.074 0.000 1.215 182 L HN 0.755 nan 8.230 nan 0.000 0.425 183 R N 1.273 121.742 120.500 -0.053 0.000 2.092 183 R HA -0.034 4.326 4.340 0.033 0.000 0.231 183 R C 0.238 176.563 176.300 0.043 0.000 1.119 183 R CA 1.173 57.275 56.100 0.004 0.000 0.970 183 R CB 0.358 30.664 30.300 0.009 0.000 0.864 183 R HN 0.641 nan 8.270 nan 0.000 0.440 184 D N -0.486 119.926 120.400 0.020 0.000 2.936 184 D HA 0.243 4.903 4.640 0.033 0.000 0.238 184 D C -1.301 175.009 176.300 0.017 0.000 1.248 184 D CA -0.447 53.564 54.000 0.017 0.000 0.903 184 D CB 1.436 42.246 40.800 0.015 0.000 1.544 184 D HN 0.015 nan 8.370 nan 0.000 0.543 185 I N 2.886 123.468 120.570 0.020 0.000 2.509 185 I HA 0.215 4.405 4.170 0.033 0.000 0.293 185 I C -0.087 176.042 176.117 0.021 0.000 1.020 185 I CA -0.779 60.550 61.300 0.050 0.000 1.088 185 I CB 1.978 40.058 38.000 0.134 0.000 1.267 185 I HN 0.357 nan 8.210 nan 0.000 0.430 186 D N 1.685 122.101 120.400 0.027 0.000 2.478 186 D HA 0.236 4.896 4.640 0.033 0.000 0.263 186 D C 0.713 177.014 176.300 0.001 0.000 1.153 186 D CA -0.530 53.473 54.000 0.004 0.000 1.038 186 D CB 0.788 41.591 40.800 0.005 0.000 1.120 186 D HN 0.557 nan 8.370 nan 0.000 0.564 187 T N -3.205 111.338 114.554 -0.017 0.000 3.188 187 T HA 0.175 4.545 4.350 0.033 0.000 0.250 187 T C 0.332 175.023 174.700 -0.015 0.000 1.077 187 T CA -0.392 61.688 62.100 -0.033 0.000 0.967 187 T CB -0.633 68.208 68.868 -0.044 0.000 1.006 187 T HN 0.305 nan 8.240 nan 0.000 0.552 203 G N 1.492 110.318 108.800 0.044 0.000 2.442 203 G HA2 -0.307 3.674 3.960 0.033 0.000 0.219 203 G HA3 -0.307 3.674 3.960 0.033 0.000 0.219 203 G C 1.394 176.373 174.900 0.133 0.000 1.141 203 G CA 1.404 46.556 45.100 0.087 0.000 0.763 203 G HN 0.378 nan 8.290 nan 0.000 0.554 204 K N 0.552 120.998 120.400 0.076 0.000 2.116 204 K HA 0.033 4.373 4.320 0.033 0.000 0.203 204 K C 2.372 178.993 176.600 0.035 0.000 1.052 204 K CA 1.148 57.469 56.287 0.057 0.000 0.952 204 K CB -0.175 32.350 32.500 0.042 0.000 0.729 204 K HN 0.287 nan 8.250 nan 0.000 0.446 205 K N 0.040 120.457 120.400 0.029 0.000 2.097 205 K HA -0.168 4.172 4.320 0.033 0.000 0.205 205 K C 1.974 178.536 176.600 -0.064 0.000 1.050 205 K CA 1.296 57.557 56.287 -0.042 0.000 0.938 205 K CB -0.202 32.266 32.500 -0.054 0.000 0.718 205 K HN 0.184 nan 8.250 nan 0.000 0.442 206 F N 1.807 121.687 119.950 -0.117 0.000 2.187 206 F HA -0.026 4.521 4.527 0.033 0.000 0.295 206 F C 1.988 177.732 175.800 -0.092 0.000 1.091 206 F CA 1.151 59.081 58.000 -0.116 0.000 1.308 206 F CB -0.113 38.844 39.000 -0.070 0.000 1.030 206 F HN 0.079 nan 8.300 nan 0.000 0.487 207 E N 0.369 120.492 120.200 -0.128 0.000 2.033 207 E HA -0.270 4.100 4.350 0.033 0.000 0.199 207 E C 2.364 178.823 176.600 -0.234 0.000 1.011 207 E CA 2.205 58.478 56.400 -0.211 0.000 0.815 207 E CB -0.325 29.364 29.700 -0.019 0.000 0.755 207 E HN 0.557 nan 8.360 nan 0.000 0.451 208 S N 0.090 115.702 115.700 -0.146 0.000 2.423 208 S HA -0.126 4.364 4.470 0.033 0.000 0.231 208 S C 2.008 176.519 174.600 -0.148 0.000 1.014 208 S CA 0.911 59.045 58.200 -0.110 0.000 0.965 208 S CB -0.247 62.922 63.200 -0.053 0.000 0.785 208 S HN 0.176 nan 8.310 nan 0.000 0.495 209 M N 0.987 120.427 119.600 -0.266 0.000 2.132 209 M HA -0.006 4.494 4.480 0.033 0.000 0.263 209 M C 2.257 178.413 176.300 -0.240 0.000 1.065 209 M CA 1.144 56.285 55.300 -0.265 0.000 1.122 209 M CB -0.690 31.665 32.600 -0.408 0.000 1.365 209 M HN 0.216 nan 8.290 nan 0.000 0.411 210 V N 0.885 120.554 119.914 -0.408 0.000 2.343 210 V HA -0.262 3.878 4.120 0.033 0.000 0.247 210 V C 2.240 178.212 176.094 -0.203 0.000 1.051 210 V CA 1.766 63.844 62.300 -0.370 0.000 1.036 210 V CB -0.685 30.794 31.823 -0.573 0.000 0.654 210 V HN 0.446 nan 8.190 nan 0.000 0.451 211 K N -0.720 119.578 120.400 -0.170 0.000 2.211 211 K HA -0.077 4.263 4.320 0.033 0.000 0.203 211 K C 2.113 178.683 176.600 -0.049 0.000 1.050 211 K CA 1.291 57.525 56.287 -0.089 0.000 0.945 211 K CB -0.223 32.240 32.500 -0.063 0.000 0.732 211 K HN 0.408 nan 8.250 nan 0.000 0.451 212 M N 0.655 120.233 119.600 -0.037 0.000 2.279 212 M HA -0.165 4.335 4.480 0.033 0.000 0.264 212 M C 2.015 178.314 176.300 -0.002 0.000 1.062 212 M CA 1.219 56.525 55.300 0.008 0.000 1.099 212 M CB -0.073 32.570 32.600 0.071 0.000 1.394 212 M HN -0.124 nan 8.290 nan 0.000 0.426 213 K N 0.810 121.192 120.400 -0.030 0.000 2.211 213 K HA -0.126 4.214 4.320 0.033 0.000 0.204 213 K C 1.880 178.466 176.600 -0.023 0.000 1.047 213 K CA 1.872 58.140 56.287 -0.032 0.000 0.935 213 K CB -0.388 32.076 32.500 -0.060 0.000 0.728 213 K HN 0.393 nan 8.250 nan 0.000 0.452 214 S N -1.411 114.275 115.700 -0.022 0.000 2.442 214 S HA -0.053 4.437 4.470 0.033 0.000 0.236 214 S C 1.635 176.231 174.600 -0.006 0.000 1.007 214 S CA 1.321 59.512 58.200 -0.014 0.000 0.965 214 S CB -0.152 63.040 63.200 -0.014 0.000 0.773 214 S HN 0.197 nan 8.310 nan 0.000 0.504 215 S N 0.195 115.894 115.700 -0.002 0.000 2.539 215 S HA 0.385 4.875 4.470 0.033 0.000 0.221 215 S C -0.128 174.474 174.600 0.004 0.000 0.987 215 S CA -0.366 57.836 58.200 0.002 0.000 0.929 215 S CB 0.648 63.851 63.200 0.005 0.000 0.832 215 S HN 0.346 nan 8.310 nan 0.000 0.492 216 V N 2.275 122.193 119.914 0.006 0.000 2.376 216 V HA 0.306 4.446 4.120 0.033 0.000 0.287 216 V C 0.973 177.073 176.094 0.010 0.000 1.015 216 V CA -0.746 61.562 62.300 0.014 0.000 0.834 216 V CB 1.696 33.535 31.823 0.027 0.000 1.001 216 V HN 0.148 nan 8.190 nan 0.000 0.428 217 K N 3.439 123.846 120.400 0.012 0.000 2.009 217 K HA -0.119 4.222 4.320 0.033 0.000 0.210 217 K C 0.968 177.574 176.600 0.010 0.000 1.049 217 K CA 1.772 58.063 56.287 0.008 0.000 0.929 217 K CB 0.186 32.691 32.500 0.009 0.000 0.714 217 K HN 0.642 nan 8.250 nan 0.000 0.440 218 N N -0.358 118.358 118.700 0.028 0.000 2.273 218 N HA 0.178 4.938 4.740 0.033 0.000 0.231 218 N C -0.810 174.736 175.510 0.060 0.000 1.134 218 N CA 0.566 53.642 53.050 0.042 0.000 0.856 218 N CB 1.468 39.992 38.487 0.061 0.000 1.068 218 N HN 0.354 nan 8.380 nan 0.000 0.510 219 G N -0.627 108.172 108.800 -0.002 0.000 2.764 219 G HA2 -0.061 3.919 3.960 0.033 0.000 0.678 219 G HA3 -0.061 3.919 3.960 0.033 0.000 0.678 219 G C -1.445 173.382 174.900 -0.122 0.000 1.341 219 G CA -0.960 44.034 45.100 -0.178 0.000 0.836 219 G HN -0.037 nan 8.290 nan 0.000 0.632 220 V N 2.844 122.635 119.914 -0.205 0.000 2.347 220 V HA 0.580 4.720 4.120 0.033 0.000 0.280 220 V C -0.366 175.663 176.094 -0.107 0.000 1.021 220 V CA -0.694 61.611 62.300 0.008 0.000 0.847 220 V CB 0.721 32.589 31.823 0.076 0.000 0.990 220 V HN 0.614 nan 8.190 nan 0.000 0.444 221 Y N 4.515 124.928 120.300 0.188 0.000 2.387 221 Y HA 0.685 5.255 4.550 0.033 0.000 0.330 221 Y C -0.107 175.964 175.900 0.284 0.000 1.133 221 Y CA -0.904 57.324 58.100 0.213 0.000 1.152 221 Y CB 1.748 40.322 38.460 0.189 0.000 1.215 221 Y HN 0.508 nan 8.280 nan 0.000 0.466 222 L N 4.410 125.860 121.223 0.378 0.000 2.349 222 L HA 0.671 5.031 4.340 0.033 0.000 0.278 222 L C -1.336 175.701 176.870 0.278 0.000 0.996 222 L CA -0.261 54.764 54.840 0.309 0.000 0.825 222 L CB 0.659 42.832 42.059 0.190 0.000 1.243 222 L HN 0.563 nan 8.230 nan 0.000 0.412 223 I N 3.699 124.421 120.570 0.253 0.000 2.730 223 I HA 0.336 4.526 4.170 0.033 0.000 0.298 223 I C -0.434 175.774 176.117 0.152 0.000 1.089 223 I CA -0.954 60.455 61.300 0.183 0.000 1.041 223 I CB 2.125 40.258 38.000 0.220 0.000 1.235 223 I HN 0.541 nan 8.210 nan 0.000 0.423 224 N N 3.314 122.087 118.700 0.122 0.000 2.406 224 N HA 0.043 4.803 4.740 0.033 0.000 0.265 224 N C 1.028 176.632 175.510 0.156 0.000 1.203 224 N CA 0.320 53.464 53.050 0.158 0.000 0.945 224 N CB 1.463 40.074 38.487 0.206 0.000 1.165 224 N HN 0.865 nan 8.380 nan 0.000 0.485 225 G N 3.443 112.318 108.800 0.123 0.000 2.501 225 G HA2 -0.260 3.720 3.960 0.033 0.000 0.220 225 G HA3 -0.260 3.720 3.960 0.033 0.000 0.220 225 G C 1.128 176.061 174.900 0.054 0.000 1.114 225 G CA 0.491 45.642 45.100 0.086 0.000 0.757 225 G HN 0.680 nan 8.290 nan 0.000 0.559 226 N N -0.204 118.525 118.700 0.048 0.000 2.521 226 N HA 0.023 4.783 4.740 0.033 0.000 0.188 226 N C 0.226 175.585 175.510 -0.253 0.000 1.146 226 N CA 0.231 53.245 53.050 -0.060 0.000 0.893 226 N CB 0.138 38.584 38.487 -0.067 0.000 0.975 226 N HN 0.301 nan 8.380 nan 0.000 0.451 227 H N -0.505 118.589 119.070 0.040 0.000 2.535 227 H HA 0.149 4.725 4.556 0.033 0.000 0.232 227 H C -1.804 173.542 175.328 0.030 0.000 1.405 227 H CA -1.372 54.692 56.048 0.028 0.000 1.224 227 H CB 0.979 30.747 29.762 0.010 0.000 1.763 227 H HN 0.210 nan 8.280 nan 0.000 0.529 228 P HA -0.177 nan 4.420 nan 0.000 0.220 228 P C 1.533 178.879 177.300 0.077 0.000 1.148 228 P CA 1.031 64.176 63.100 0.076 0.000 0.803 228 P CB 0.395 32.119 31.700 0.040 0.000 0.782 229 E N 1.329 121.579 120.200 0.083 0.000 2.265 229 E HA -0.191 4.179 4.350 0.033 0.000 0.196 229 E C 1.763 178.413 176.600 0.084 0.000 0.996 229 E CA 0.893 57.336 56.400 0.072 0.000 0.832 229 E CB -0.856 28.886 29.700 0.070 0.000 0.756 229 E HN 0.277 nan 8.360 nan 0.000 0.491 230 R N 0.378 120.942 120.500 0.107 0.000 2.152 230 R HA 0.039 4.399 4.340 0.033 0.000 0.232 230 R C 2.574 178.986 176.300 0.187 0.000 1.117 230 R CA 1.220 57.395 56.100 0.125 0.000 0.981 230 R CB -0.467 29.864 30.300 0.051 0.000 0.870 230 R HN 0.241 nan 8.270 nan 0.000 0.451 231 I N -0.014 120.627 120.570 0.118 0.000 2.248 231 I HA -0.230 3.960 4.170 0.033 0.000 0.248 231 I C 2.339 178.455 176.117 -0.002 0.000 1.107 231 I CA 1.595 62.925 61.300 0.050 0.000 1.373 231 I CB -0.492 37.516 38.000 0.013 0.000 1.055 231 I HN 0.290 nan 8.210 nan 0.000 0.418 232 G N -0.387 108.427 108.800 0.023 0.000 2.744 232 G HA2 -0.127 3.853 3.960 0.033 0.000 0.211 232 G HA3 -0.127 3.853 3.960 0.033 0.000 0.211 232 G C 0.950 175.862 174.900 0.020 0.000 1.143 232 G CA 0.319 45.422 45.100 0.004 0.000 0.788 232 G HN 0.295 nan 8.290 nan 0.000 0.534 233 D N 0.261 120.715 120.400 0.090 0.000 2.339 233 D HA 0.117 4.777 4.640 0.033 0.000 0.217 233 D C 1.054 177.406 176.300 0.087 0.000 1.050 233 D CA -0.306 53.777 54.000 0.139 0.000 0.856 233 D CB 0.457 41.401 40.800 0.240 0.000 0.922 233 D HN 0.273 nan 8.370 nan 0.000 0.518 234 I N 0.631 121.115 120.570 -0.143 0.000 2.821 234 I HA -0.006 4.184 4.170 0.033 0.000 0.294 234 I C 1.743 177.683 176.117 -0.294 0.000 1.210 234 I CA 0.931 61.901 61.300 -0.549 0.000 1.430 234 I CB 0.433 38.032 38.000 -0.668 0.000 1.356 234 I HN 0.222 nan 8.210 nan 0.000 0.563 235 G N 5.139 113.777 108.800 -0.271 0.000 2.284 235 G HA2 -0.240 3.740 3.960 0.033 0.000 0.230 235 G HA3 -0.240 3.740 3.960 0.033 0.000 0.230 235 G C 0.311 175.194 174.900 -0.027 0.000 1.021 235 G CA -0.373 44.664 45.100 -0.106 0.000 0.619 235 G HN 0.550 nan 8.290 nan 0.000 0.510 236 K N 0.704 121.110 120.400 0.010 0.000 2.126 236 K HA 0.493 4.833 4.320 0.033 0.000 0.257 236 K C 0.998 177.659 176.600 0.102 0.000 1.007 236 K CA -0.462 55.859 56.287 0.056 0.000 0.928 236 K CB 0.915 33.454 32.500 0.066 0.000 1.013 236 K HN 0.018 nan 8.250 nan 0.000 0.473 237 E N 0.695 120.939 120.200 0.074 0.000 2.077 237 E HA -0.171 4.199 4.350 0.033 0.000 0.193 237 E C 1.834 178.488 176.600 0.090 0.000 0.989 237 E CA 1.215 57.659 56.400 0.074 0.000 0.800 237 E CB -0.314 29.413 29.700 0.044 0.000 0.746 237 E HN 0.560 nan 8.360 nan 0.000 0.452 238 S N 0.188 115.935 115.700 0.079 0.000 2.462 238 S HA -0.163 4.327 4.470 0.033 0.000 0.243 238 S C 0.513 175.163 174.600 0.083 0.000 1.003 238 S CA -0.009 58.228 58.200 0.062 0.000 0.970 238 S CB -0.500 62.731 63.200 0.053 0.000 0.762 238 S HN 0.192 nan 8.310 nan 0.000 0.510 239 F N 2.090 122.039 119.950 -0.001 0.000 2.578 239 F HA 0.352 4.899 4.527 0.033 0.000 0.376 239 F C -0.275 175.524 175.800 -0.003 0.000 1.085 239 F CA -0.347 57.655 58.000 0.002 0.000 1.260 239 F CB 0.211 39.226 39.000 0.024 0.000 1.095 239 F HN -0.026 nan 8.300 nan 0.000 0.573 240 I N 6.088 126.209 120.570 -0.749 0.000 2.362 240 I HA 0.703 4.893 4.170 0.033 0.000 0.289 240 I C 0.284 175.773 176.117 -1.045 0.000 0.994 240 I CA -0.253 60.635 61.300 -0.688 0.000 1.158 240 I CB 1.124 38.887 38.000 -0.394 0.000 1.315 240 I HN 0.844 nan 8.210 nan 0.000 0.451 241 G N 3.366 111.729 108.800 -0.728 0.000 2.337 241 G HA2 0.249 4.229 3.960 0.033 0.000 0.298 241 G HA3 0.249 4.229 3.960 0.033 0.000 0.298 241 G C -1.405 173.514 174.900 0.031 0.000 1.335 241 G CA -0.695 44.165 45.100 -0.400 0.000 0.875 241 G HN 0.351 nan 8.290 nan 0.000 0.579 242 T N -0.222 114.449 114.554 0.195 0.000 2.823 242 T HA 0.654 5.024 4.350 0.033 0.000 0.279 242 T C -0.739 174.085 174.700 0.207 0.000 0.998 242 T CA -0.396 61.806 62.100 0.170 0.000 0.994 242 T CB 1.776 70.695 68.868 0.085 0.000 0.960 242 T HN 1.149 nan 8.240 nan 0.000 0.448 243 V N 4.810 124.764 119.914 0.066 0.000 2.555 243 V HA 0.630 4.770 4.120 0.033 0.000 0.302 243 V C -0.977 175.016 176.094 -0.168 0.000 1.038 243 V CA -0.956 61.202 62.300 -0.236 0.000 0.887 243 V CB 1.299 32.876 31.823 -0.411 0.000 0.991 243 V HN 0.821 nan 8.190 nan 0.000 0.434 244 I N 7.635 128.074 120.570 -0.218 0.000 2.321 244 I HA 0.623 4.813 4.170 0.033 0.000 0.291 244 I C 0.138 176.159 176.117 -0.160 0.000 0.998 244 I CA -0.193 61.029 61.300 -0.131 0.000 1.227 244 I CB 1.154 39.087 38.000 -0.112 0.000 1.368 244 I HN 0.689 nan 8.210 nan 0.000 0.466 245 R N 0.000 120.434 120.500 -0.109 0.000 2.786 245 R HA 0.000 4.360 4.340 0.033 0.000 0.208 245 R CA 0.000 56.042 56.100 -0.096 0.000 0.921 245 R CB 0.000 30.241 30.300 -0.099 0.000 0.687 245 R HN 0.000 nan 8.270 nan 0.000 0.535