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 1hfk_1_A DATA FIRST_RESID 4 DATA SEQUENCE LPNIVILATG GTIAGSXXXX XXXXXXXXXX LGVDTLINAV PEVKKLANVK DATA SEQUENCE GEQFSNMASE NMTGDVVLKL SQRVNELLAR DDVDGVVITH GTDTVEESAY DATA SEQUENCE FLHLTVKSDK PVVFVAAMRP ATAISADGPM NLLEAVRVAG DKQSRGRGVM DATA SEQUENCE VVINDRIGSA RYITKTNAST LDTFRANEEG YLGVIIGNRI YYQNRIDKLH DATA SEQUENCE TTRSVFDVRG LTSLPKVDIL YGYQDDPEYL YDAAIQHGVK GIVYAGMGAG DATA SEQUENCE SVSVRGIAGM RKALEKGVVV MRSTRTGNGI VPPDEELPGL VSDSLNPAHA DATA SEQUENCE RILLMLALTR TSDPKVIQEY FHTY 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.869 176.870 -0.002 0.000 1.165 4 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 4 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 5 P HA 0.230 nan 4.420 nan 0.000 0.274 5 P C -1.281 176.017 177.300 -0.003 0.000 1.231 5 P CA -0.512 62.587 63.100 -0.001 0.000 0.790 5 P CB 0.471 32.171 31.700 0.000 0.000 0.951 6 N N 2.448 121.146 118.700 -0.003 0.000 2.457 6 N HA 0.299 5.039 4.740 -0.000 0.000 0.250 6 N C -0.778 174.728 175.510 -0.007 0.000 0.982 6 N CA -0.125 52.922 53.050 -0.005 0.000 0.941 6 N CB 0.706 39.191 38.487 -0.004 0.000 1.120 6 N HN 0.237 nan 8.380 nan 0.000 0.505 7 I N 2.424 122.988 120.570 -0.009 0.000 2.466 7 I HA 0.331 4.501 4.170 -0.000 0.000 0.289 7 I C 0.012 176.118 176.117 -0.019 0.000 1.026 7 I CA -0.813 60.479 61.300 -0.014 0.000 1.078 7 I CB 1.840 39.831 38.000 -0.015 0.000 1.249 7 I HN -0.010 nan 8.210 nan 0.000 0.429 8 V N 7.028 126.927 119.914 -0.025 0.000 2.439 8 V HA 0.444 4.564 4.120 -0.000 0.000 0.282 8 V C 0.268 176.336 176.094 -0.043 0.000 1.039 8 V CA -0.509 61.774 62.300 -0.028 0.000 0.913 8 V CB 2.122 33.929 31.823 -0.026 0.000 0.983 8 V HN 0.432 nan 8.190 nan 0.000 0.460 9 I N 5.924 126.472 120.570 -0.038 0.000 2.330 9 I HA 0.380 4.550 4.170 -0.000 0.000 0.289 9 I C -0.505 175.586 176.117 -0.044 0.000 1.001 9 I CA -0.278 60.993 61.300 -0.050 0.000 1.193 9 I CB 1.268 39.247 38.000 -0.035 0.000 1.345 9 I HN 0.339 nan 8.210 nan 0.000 0.461 10 L N 6.495 127.673 121.223 -0.074 0.000 2.272 10 L HA 0.610 4.950 4.340 -0.000 0.000 0.289 10 L C 0.323 177.176 176.870 -0.029 0.000 1.032 10 L CA -0.466 54.347 54.840 -0.046 0.000 0.810 10 L CB 1.487 43.477 42.059 -0.115 0.000 1.205 10 L HN 0.625 nan 8.230 nan 0.000 0.422 11 A N 1.584 124.420 122.820 0.025 0.000 2.310 11 A HA 0.578 4.898 4.320 -0.000 0.000 0.299 11 A C 0.687 178.313 177.584 0.069 0.000 1.147 11 A CA -0.203 51.850 52.037 0.026 0.000 0.818 11 A CB 0.779 19.790 19.000 0.018 0.000 1.096 11 A HN 0.802 nan 8.150 nan 0.000 0.495 12 T N -1.116 113.461 114.554 0.038 0.000 3.043 12 T HA 0.544 4.894 4.350 -0.000 0.000 0.272 12 T C 0.634 175.312 174.700 -0.036 0.000 0.990 12 T CA 0.583 62.706 62.100 0.038 0.000 0.897 12 T CB -0.053 68.823 68.868 0.013 0.000 1.111 12 T HN 1.481 nan 8.240 nan 0.000 0.529 13 G N -0.097 108.685 108.800 -0.029 0.000 2.753 13 G HA2 0.627 4.587 3.960 -0.000 0.000 0.303 13 G HA3 0.627 4.587 3.960 -0.000 0.000 0.303 13 G C -0.066 174.825 174.900 -0.015 0.000 1.242 13 G CA -0.249 44.831 45.100 -0.034 0.000 0.810 13 G HN 0.392 nan 8.290 nan 0.000 0.515 14 G N -0.972 107.822 108.800 -0.011 0.000 2.611 14 G HA2 0.453 4.413 3.960 -0.000 0.000 0.273 14 G HA3 0.453 4.413 3.960 -0.000 0.000 0.273 14 G C 0.258 175.159 174.900 0.002 0.000 1.305 14 G CA 0.382 45.479 45.100 -0.004 0.000 1.010 14 G HN 0.695 nan 8.290 nan 0.000 0.509 15 T N 0.330 114.886 114.554 0.003 0.000 2.926 15 T HA 0.189 4.538 4.350 -0.000 0.000 0.307 15 T C 1.524 176.231 174.700 0.011 0.000 1.059 15 T CA 0.303 62.407 62.100 0.006 0.000 1.122 15 T CB 0.953 69.824 68.868 0.004 0.000 0.972 15 T HN 0.508 nan 8.240 nan 0.000 0.545 16 I N -1.216 119.363 120.570 0.014 0.000 3.956 16 I HA 0.646 4.816 4.170 -0.000 0.000 0.333 16 I C 0.535 176.662 176.117 0.016 0.000 1.302 16 I CA -0.524 60.788 61.300 0.020 0.000 1.122 16 I CB 0.165 38.181 38.000 0.026 0.000 1.013 16 I HN 0.502 nan 8.210 nan 0.000 0.405 17 A N 1.029 123.855 122.820 0.010 0.000 2.512 17 A HA 0.723 5.042 4.320 -0.000 0.000 0.294 17 A C -0.114 177.473 177.584 0.005 0.000 1.054 17 A CA 0.013 52.055 52.037 0.008 0.000 0.756 17 A CB 0.556 19.559 19.000 0.006 0.000 1.293 17 A HN 0.932 nan 8.150 nan 0.000 0.395 18 G N 0.534 109.337 108.800 0.005 0.000 2.619 18 G HA2 0.454 4.414 3.960 -0.000 0.000 0.686 18 G HA3 0.454 4.414 3.960 -0.000 0.000 0.686 18 G C -0.370 174.531 174.900 0.003 0.000 1.256 18 G CA -0.171 44.931 45.100 0.003 0.000 0.826 18 G HN 1.598 nan 8.290 nan 0.000 0.619 35 G N 0.835 109.632 108.800 -0.004 0.000 2.134 35 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.225 35 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.225 35 G C 0.278 175.177 174.900 -0.001 0.000 1.944 35 G CA 0.501 45.599 45.100 -0.003 0.000 1.512 35 G HN 0.677 nan 8.290 nan 0.000 0.493 36 V N 2.001 121.914 119.914 -0.000 0.000 3.217 36 V HA 0.151 4.271 4.120 -0.000 0.000 0.264 36 V C 1.973 178.066 176.094 -0.001 0.000 1.135 36 V CA 3.139 65.439 62.300 0.000 0.000 1.142 36 V CB -0.471 31.354 31.823 0.003 0.000 0.754 36 V HN 0.566 nan 8.190 nan 0.000 0.484 37 D N -0.665 119.734 120.400 -0.002 0.000 2.183 37 D HA -0.071 4.569 4.640 -0.000 0.000 0.205 37 D C 2.133 178.432 176.300 -0.002 0.000 0.962 37 D CA 1.378 55.377 54.000 -0.002 0.000 0.849 37 D CB -0.109 40.690 40.800 -0.002 0.000 0.978 37 D HN 0.377 nan 8.370 nan 0.000 0.488 38 T N 1.155 115.708 114.554 -0.002 0.000 2.881 38 T HA -0.072 4.278 4.350 -0.000 0.000 0.270 38 T C 1.689 176.388 174.700 -0.001 0.000 1.068 38 T CA 0.407 62.507 62.100 -0.001 0.000 1.131 38 T CB -0.016 68.852 68.868 -0.001 0.000 0.871 38 T HN 0.113 nan 8.240 nan 0.000 0.479 39 L N 0.731 121.953 121.223 -0.001 0.000 2.068 39 L HA 0.134 4.474 4.340 -0.000 0.000 0.204 39 L C 2.160 179.028 176.870 -0.002 0.000 1.076 39 L CA 1.598 56.438 54.840 -0.001 0.000 0.753 39 L CB -0.659 41.399 42.059 -0.001 0.000 0.910 39 L HN 0.261 nan 8.230 nan 0.000 0.439 40 I N 0.690 121.258 120.570 -0.003 0.000 2.567 40 I HA -0.283 3.887 4.170 -0.000 0.000 0.257 40 I C 1.901 178.016 176.117 -0.004 0.000 1.184 40 I CA 0.737 62.035 61.300 -0.004 0.000 1.451 40 I CB -0.270 37.727 38.000 -0.005 0.000 1.089 40 I HN 0.421 nan 8.210 nan 0.000 0.441 41 N N 0.824 119.523 118.700 -0.003 0.000 2.368 41 N HA 0.033 4.773 4.740 -0.000 0.000 0.176 41 N C 1.955 177.464 175.510 -0.002 0.000 1.021 41 N CA 1.065 54.113 53.050 -0.002 0.000 0.888 41 N CB -0.012 38.474 38.487 -0.002 0.000 0.995 41 N HN 0.237 nan 8.380 nan 0.000 0.437 42 A N 0.916 123.736 122.820 -0.001 0.000 1.986 42 A HA -0.092 4.228 4.320 -0.000 0.000 0.220 42 A C 1.075 178.658 177.584 -0.001 0.000 1.171 42 A CA 1.301 53.337 52.037 -0.000 0.000 0.640 42 A CB -0.304 18.696 19.000 0.001 0.000 0.811 42 A HN 0.138 nan 8.150 nan 0.000 0.451 43 V N -4.713 115.200 119.914 -0.002 0.000 2.380 43 V HA 0.383 4.503 4.120 -0.000 0.000 0.268 43 V C -2.342 173.750 176.094 -0.004 0.000 1.008 43 V CA -1.608 60.691 62.300 -0.003 0.000 0.823 43 V CB 1.195 33.016 31.823 -0.003 0.000 1.053 43 V HN 0.032 nan 8.190 nan 0.000 0.446 44 P HA -0.124 nan 4.420 nan 0.000 0.215 44 P C 1.327 178.624 177.300 -0.005 0.000 1.157 44 P CA 1.673 64.771 63.100 -0.004 0.000 0.874 44 P CB 0.300 31.998 31.700 -0.003 0.000 0.790 45 E N -0.697 119.500 120.200 -0.005 0.000 2.284 45 E HA -0.143 4.207 4.350 -0.000 0.000 0.200 45 E C 1.840 178.436 176.600 -0.007 0.000 1.008 45 E CA 0.758 57.154 56.400 -0.006 0.000 0.829 45 E CB -1.410 28.286 29.700 -0.006 0.000 0.744 45 E HN 0.106 nan 8.360 nan 0.000 0.491 46 V N 0.883 120.793 119.914 -0.007 0.000 2.490 46 V HA -0.248 3.872 4.120 -0.000 0.000 0.250 46 V C 1.767 177.856 176.094 -0.008 0.000 1.061 46 V CA 1.720 64.015 62.300 -0.008 0.000 1.064 46 V CB -0.325 31.493 31.823 -0.008 0.000 0.670 46 V HN 0.262 nan 8.190 nan 0.000 0.461 47 K N -0.381 120.015 120.400 -0.007 0.000 2.555 47 K HA -0.082 4.238 4.320 -0.000 0.000 0.193 47 K C 1.834 178.430 176.600 -0.006 0.000 1.032 47 K CA 0.477 56.760 56.287 -0.006 0.000 1.004 47 K CB 0.021 32.518 32.500 -0.005 0.000 0.804 47 K HN 0.248 nan 8.250 nan 0.000 0.496 48 K N -0.017 120.379 120.400 -0.007 0.000 2.323 48 K HA 0.107 4.427 4.320 -0.000 0.000 0.197 48 K C 1.393 177.989 176.600 -0.008 0.000 1.043 48 K CA 0.361 56.644 56.287 -0.007 0.000 0.997 48 K CB 0.345 32.841 32.500 -0.007 0.000 0.807 48 K HN -0.045 nan 8.250 nan 0.000 0.497 49 L N -0.537 120.681 121.223 -0.009 0.000 2.249 49 L HA 0.312 4.652 4.340 -0.000 0.000 0.207 49 L C 0.613 177.478 176.870 -0.008 0.000 1.090 49 L CA 0.464 55.298 54.840 -0.009 0.000 0.802 49 L CB -0.990 41.062 42.059 -0.011 0.000 0.947 49 L HN 0.007 nan 8.230 nan 0.000 0.453 50 A N -1.047 121.769 122.820 -0.007 0.000 2.586 50 A HA 0.517 4.837 4.320 -0.000 0.000 0.290 50 A C -0.966 176.615 177.584 -0.006 0.000 1.086 50 A CA -0.677 51.356 52.037 -0.006 0.000 0.665 50 A CB 0.729 19.724 19.000 -0.007 0.000 1.279 50 A HN 0.083 nan 8.150 nan 0.000 0.423 51 N N 1.253 119.950 118.700 -0.005 0.000 2.469 51 N HA 0.407 5.147 4.740 -0.000 0.000 0.239 51 N C -0.030 175.476 175.510 -0.006 0.000 1.053 51 N CA 0.076 53.123 53.050 -0.005 0.000 0.937 51 N CB 1.351 39.835 38.487 -0.004 0.000 1.163 51 N HN 0.819 nan 8.380 nan 0.000 0.509 52 V N -0.028 119.882 119.914 -0.007 0.000 2.837 52 V HA 0.598 4.718 4.120 -0.000 0.000 0.310 52 V C 0.027 176.116 176.094 -0.007 0.000 1.059 52 V CA -0.605 61.689 62.300 -0.009 0.000 1.004 52 V CB 1.638 33.455 31.823 -0.010 0.000 1.045 52 V HN 0.344 nan 8.190 nan 0.000 0.465 53 K N 2.093 122.488 120.400 -0.008 0.000 2.541 53 K HA 0.600 4.920 4.320 -0.000 0.000 0.250 53 K C -0.238 176.358 176.600 -0.006 0.000 0.950 53 K CA -0.306 55.977 56.287 -0.006 0.000 0.805 53 K CB 2.156 34.654 32.500 -0.004 0.000 1.166 53 K HN 1.145 nan 8.250 nan 0.000 0.430 54 G N 1.865 110.664 108.800 -0.003 0.000 2.356 54 G HA2 0.320 4.280 3.960 -0.000 0.000 0.298 54 G HA3 0.320 4.280 3.960 -0.000 0.000 0.298 54 G C -0.981 173.923 174.900 0.007 0.000 1.145 54 G CA -0.096 45.003 45.100 -0.001 0.000 0.850 54 G HN 0.601 nan 8.290 nan 0.000 0.487 55 E N 1.158 121.367 120.200 0.014 0.000 2.274 55 E HA 0.223 4.573 4.350 -0.000 0.000 0.269 55 E C -0.998 175.634 176.600 0.053 0.000 0.891 55 E CA -0.714 55.706 56.400 0.034 0.000 0.784 55 E CB 1.678 31.405 29.700 0.046 0.000 1.225 55 E HN 0.329 nan 8.360 nan 0.000 0.412 56 Q N 4.914 124.740 119.800 0.043 0.000 2.553 56 Q HA 0.152 4.492 4.340 -0.000 0.000 0.221 56 Q C -0.092 175.946 176.000 0.063 0.000 1.219 56 Q CA -0.030 55.798 55.803 0.042 0.000 0.955 56 Q CB -0.087 28.654 28.738 0.005 0.000 1.399 56 Q HN 0.704 nan 8.270 nan 0.000 0.551 57 F N 1.760 121.691 119.950 -0.032 0.000 2.102 57 F HA -0.098 4.429 4.527 0.000 0.000 0.298 57 F C 0.644 176.426 175.800 -0.029 0.000 1.105 57 F CA 1.352 59.335 58.000 -0.029 0.000 1.239 57 F CB 0.240 39.221 39.000 -0.031 0.000 0.991 57 F HN 0.497 nan 8.300 nan 0.000 0.474 58 S N -1.197 114.455 115.700 -0.079 0.000 2.840 58 S HA 0.466 4.936 4.470 -0.000 0.000 0.307 58 S C -1.119 173.444 174.600 -0.061 0.000 1.180 58 S CA -0.673 57.424 58.200 -0.173 0.000 0.846 58 S CB 1.681 64.818 63.200 -0.106 0.000 1.233 58 S HN 0.221 nan 8.310 nan 0.000 0.548 59 N N 0.270 118.930 118.700 -0.066 0.000 2.946 59 N HA 0.401 5.141 4.740 -0.000 0.000 0.213 59 N C -0.947 174.536 175.510 -0.046 0.000 1.440 59 N CA -0.184 52.837 53.050 -0.047 0.000 0.745 59 N CB 0.472 38.932 38.487 -0.046 0.000 1.471 59 N HN 0.938 nan 8.380 nan 0.000 0.569 60 M N -0.224 119.347 119.600 -0.049 0.000 2.682 60 M HA 0.686 5.166 4.480 -0.000 0.000 0.272 60 M C -1.317 174.951 176.300 -0.053 0.000 1.232 60 M CA -1.079 54.194 55.300 -0.045 0.000 0.849 60 M CB 1.304 33.880 32.600 -0.040 0.000 1.695 60 M HN 0.062 nan 8.290 nan 0.000 0.481 61 A N 1.938 124.737 122.820 -0.034 0.000 2.545 61 A HA 0.335 4.655 4.320 -0.000 0.000 0.253 61 A C 1.305 178.871 177.584 -0.030 0.000 1.074 61 A CA 0.472 52.495 52.037 -0.024 0.000 0.760 61 A CB -0.197 18.798 19.000 -0.008 0.000 1.005 61 A HN 1.228 nan 8.150 nan 0.000 0.506 62 S N 2.086 117.763 115.700 -0.038 0.000 2.423 62 S HA -0.251 4.219 4.470 -0.000 0.000 0.238 62 S C 1.449 176.074 174.600 0.041 0.000 1.028 62 S CA 1.607 59.796 58.200 -0.019 0.000 1.000 62 S CB -0.384 62.864 63.200 0.081 0.000 0.797 62 S HN 0.882 nan 8.310 nan 0.000 0.487 63 E N 1.375 121.596 120.200 0.034 0.000 2.409 63 E HA -0.100 4.250 4.350 -0.000 0.000 0.198 63 E C 0.639 177.249 176.600 0.017 0.000 1.024 63 E CA 0.758 57.176 56.400 0.030 0.000 0.861 63 E CB -0.539 29.173 29.700 0.020 0.000 0.788 63 E HN 0.567 nan 8.360 nan 0.000 0.521 64 N N 0.441 119.145 118.700 0.006 0.000 2.214 64 N HA 0.091 4.831 4.740 -0.000 0.000 0.214 64 N C -0.164 175.345 175.510 -0.001 0.000 1.132 64 N CA -0.185 52.864 53.050 -0.001 0.000 0.856 64 N CB 0.207 38.688 38.487 -0.010 0.000 1.020 64 N HN 0.178 nan 8.380 nan 0.000 0.509 65 M N 1.753 121.359 119.600 0.010 0.000 2.217 65 M HA 0.093 4.573 4.480 -0.000 0.000 0.352 65 M C 0.203 176.515 176.300 0.021 0.000 1.376 65 M CA -0.144 55.168 55.300 0.020 0.000 1.107 65 M CB 0.350 32.987 32.600 0.061 0.000 1.723 65 M HN 0.108 nan 8.290 nan 0.000 0.461 66 T N 1.562 116.120 114.554 0.007 0.000 2.940 66 T HA 0.652 5.002 4.350 -0.000 0.000 0.288 66 T C 1.046 175.724 174.700 -0.036 0.000 1.033 66 T CA -0.520 61.576 62.100 -0.006 0.000 1.033 66 T CB 1.431 70.296 68.868 -0.006 0.000 1.079 66 T HN 0.735 nan 8.240 nan 0.000 0.496 67 G N 0.614 109.388 108.800 -0.044 0.000 2.462 67 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.220 67 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.220 67 G C 1.072 175.897 174.900 -0.124 0.000 1.121 67 G CA 0.635 45.674 45.100 -0.102 0.000 0.758 67 G HN 0.824 nan 8.290 nan 0.000 0.559 68 D N 0.162 120.531 120.400 -0.051 0.000 2.117 68 D HA -0.084 4.556 4.640 -0.000 0.000 0.198 68 D C 2.772 179.058 176.300 -0.024 0.000 0.982 68 D CA 0.942 54.925 54.000 -0.028 0.000 0.828 68 D CB -0.122 40.675 40.800 -0.006 0.000 0.967 68 D HN 0.250 nan 8.370 nan 0.000 0.464 69 V N 0.889 120.797 119.914 -0.011 0.000 2.453 69 V HA -0.154 3.965 4.120 -0.000 0.000 0.247 69 V C 2.694 178.829 176.094 0.069 0.000 1.048 69 V CA 0.766 63.107 62.300 0.067 0.000 1.049 69 V CB -0.378 31.488 31.823 0.073 0.000 0.672 69 V HN 0.024 nan 8.190 nan 0.000 0.457 70 V N -0.012 119.837 119.914 -0.109 0.000 2.407 70 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 70 V C 2.388 178.182 176.094 -0.500 0.000 1.055 70 V CA 1.919 64.038 62.300 -0.301 0.000 1.049 70 V CB -0.582 30.927 31.823 -0.523 0.000 0.662 70 V HN 0.497 nan 8.190 nan 0.000 0.455 71 L N 0.065 121.010 121.223 -0.462 0.000 2.056 71 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 71 L C 2.402 179.272 176.870 -0.001 0.000 1.078 71 L CA 1.897 56.599 54.840 -0.231 0.000 0.749 71 L CB -0.775 41.251 42.059 -0.055 0.000 0.901 71 L HN 0.145 nan 8.230 nan 0.000 0.433 72 K N -0.583 119.861 120.400 0.074 0.000 2.057 72 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 72 K C 2.084 178.791 176.600 0.178 0.000 1.050 72 K CA 1.278 57.698 56.287 0.221 0.000 0.935 72 K CB -0.872 31.847 32.500 0.364 0.000 0.715 72 K HN 0.274 nan 8.250 nan 0.000 0.439 73 L N 1.449 122.663 121.223 -0.015 0.000 2.046 73 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 73 L C 2.476 179.183 176.870 -0.272 0.000 1.077 73 L CA 1.842 56.312 54.840 -0.617 0.000 0.747 73 L CB -0.987 40.805 42.059 -0.445 0.000 0.896 73 L HN 0.138 nan 8.230 nan 0.000 0.432 74 S N -1.256 114.411 115.700 -0.055 0.000 2.368 74 S HA -0.245 4.225 4.470 -0.000 0.000 0.225 74 S C 1.912 176.546 174.600 0.055 0.000 1.030 74 S CA 1.612 59.864 58.200 0.087 0.000 0.999 74 S CB -0.212 63.187 63.200 0.330 0.000 0.844 74 S HN 0.704 nan 8.310 nan 0.000 0.459 75 Q N 0.023 119.857 119.800 0.057 0.000 2.079 75 Q HA -0.061 4.279 4.340 -0.000 0.000 0.200 75 Q C 2.415 178.431 176.000 0.026 0.000 0.974 75 Q CA 1.307 57.144 55.803 0.057 0.000 0.840 75 Q CB -0.262 28.523 28.738 0.079 0.000 0.898 75 Q HN 0.330 nan 8.270 nan 0.000 0.430 76 R N 1.073 121.570 120.500 -0.005 0.000 2.083 76 R HA -0.126 4.213 4.340 -0.000 0.000 0.237 76 R C 1.957 178.224 176.300 -0.054 0.000 1.137 76 R CA 1.548 57.636 56.100 -0.020 0.000 0.951 76 R CB -0.929 29.319 30.300 -0.087 0.000 0.851 76 R HN 0.126 nan 8.270 nan 0.000 0.434 77 V N 1.614 121.469 119.914 -0.100 0.000 2.407 77 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 77 V C 2.070 178.150 176.094 -0.023 0.000 1.055 77 V CA 2.041 64.297 62.300 -0.073 0.000 1.049 77 V CB -0.646 31.129 31.823 -0.080 0.000 0.662 77 V HN 0.412 nan 8.190 nan 0.000 0.455 78 N N -0.029 118.670 118.700 -0.002 0.000 2.166 78 N HA -0.200 4.540 4.740 -0.000 0.000 0.186 78 N C 1.955 177.469 175.510 0.007 0.000 1.019 78 N CA 1.670 54.726 53.050 0.010 0.000 0.856 78 N CB -0.070 38.431 38.487 0.023 0.000 0.993 78 N HN 0.704 nan 8.380 nan 0.000 0.426 79 E N 0.975 121.180 120.200 0.008 0.000 2.047 79 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 79 E C 2.154 178.756 176.600 0.005 0.000 0.987 79 E CA 0.618 57.024 56.400 0.011 0.000 0.799 79 E CB -0.035 29.677 29.700 0.019 0.000 0.752 79 E HN 0.248 nan 8.360 nan 0.000 0.449 80 L N 0.661 121.882 121.223 -0.003 0.000 2.017 80 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 80 L C 2.609 179.475 176.870 -0.006 0.000 1.073 80 L CA 0.936 55.772 54.840 -0.006 0.000 0.745 80 L CB -0.334 41.714 42.059 -0.019 0.000 0.894 80 L HN 0.280 nan 8.230 nan 0.000 0.432 81 L N -0.476 120.743 121.223 -0.007 0.000 2.362 81 L HA -0.127 4.213 4.340 -0.000 0.000 0.219 81 L C 2.592 179.462 176.870 -0.000 0.000 1.134 81 L CA 0.639 55.477 54.840 -0.003 0.000 0.807 81 L CB -0.658 41.401 42.059 -0.000 0.000 0.927 81 L HN 0.233 nan 8.230 nan 0.000 0.447 82 A N 0.274 123.095 122.820 0.001 0.000 2.168 82 A HA -0.022 4.298 4.320 -0.000 0.000 0.215 82 A C 1.076 178.661 177.584 0.002 0.000 1.152 82 A CA 0.271 52.309 52.037 0.002 0.000 0.716 82 A CB -0.291 18.711 19.000 0.004 0.000 0.794 82 A HN 0.333 nan 8.150 nan 0.000 0.465 83 R N 0.059 120.560 120.500 0.001 0.000 2.536 83 R HA 0.355 4.695 4.340 -0.000 0.000 0.279 83 R C -0.805 175.495 176.300 0.000 0.000 1.001 83 R CA -0.580 55.520 56.100 0.001 0.000 1.027 83 R CB 0.580 30.881 30.300 0.002 0.000 1.096 83 R HN 0.104 nan 8.270 nan 0.000 0.502 84 D N 1.106 121.506 120.400 0.000 0.000 2.317 84 D HA -0.114 4.526 4.640 -0.000 0.000 0.211 84 D C 0.732 177.032 176.300 -0.000 0.000 0.966 84 D CA 1.017 55.017 54.000 -0.000 0.000 0.876 84 D CB 0.051 40.851 40.800 0.000 0.000 0.927 84 D HN 0.601 nan 8.370 nan 0.000 0.519 85 D N 0.626 121.025 120.400 -0.000 0.000 2.319 85 D HA -0.035 4.605 4.640 -0.000 0.000 0.230 85 D C 0.188 176.487 176.300 -0.002 0.000 1.094 85 D CA -0.031 53.969 54.000 -0.001 0.000 0.856 85 D CB 0.207 41.007 40.800 -0.000 0.000 0.915 85 D HN -0.090 nan 8.370 nan 0.000 0.517 86 V N 1.334 121.247 119.914 -0.002 0.000 2.443 86 V HA 0.137 4.257 4.120 -0.000 0.000 0.293 86 V C 0.205 176.297 176.094 -0.003 0.000 1.021 86 V CA -0.681 61.616 62.300 -0.004 0.000 0.848 86 V CB 2.076 33.895 31.823 -0.006 0.000 0.998 86 V HN -0.084 nan 8.190 nan 0.000 0.424 87 D N 3.252 123.650 120.400 -0.003 0.000 2.338 87 D HA 0.270 4.910 4.640 -0.000 0.000 0.208 87 D C 0.794 177.094 176.300 0.000 0.000 0.997 87 D CA 1.090 55.089 54.000 -0.001 0.000 0.880 87 D CB 1.581 42.381 40.800 0.001 0.000 0.980 87 D HN 0.719 nan 8.370 nan 0.000 0.509 88 G N -0.327 108.471 108.800 -0.004 0.000 2.523 88 G HA2 0.441 4.401 3.960 -0.000 0.000 0.291 88 G HA3 0.441 4.401 3.960 -0.000 0.000 0.291 88 G C -1.809 173.080 174.900 -0.019 0.000 1.450 88 G CA -0.460 44.637 45.100 -0.005 0.000 0.790 88 G HN -0.068 nan 8.290 nan 0.000 0.496 89 V N -0.184 119.712 119.914 -0.030 0.000 2.656 89 V HA 0.715 4.835 4.120 -0.000 0.000 0.307 89 V C -0.447 175.596 176.094 -0.085 0.000 1.051 89 V CA -0.735 61.529 62.300 -0.061 0.000 0.893 89 V CB 1.882 33.657 31.823 -0.081 0.000 0.999 89 V HN 0.668 nan 8.190 nan 0.000 0.426 90 V N 5.747 125.598 119.914 -0.105 0.000 2.487 90 V HA 0.546 4.666 4.120 -0.000 0.000 0.298 90 V C -0.468 175.508 176.094 -0.197 0.000 1.028 90 V CA -0.372 61.853 62.300 -0.126 0.000 0.860 90 V CB 1.833 33.612 31.823 -0.073 0.000 0.991 90 V HN 0.682 nan 8.190 nan 0.000 0.427 91 I N 4.431 124.804 120.570 -0.328 0.000 2.382 91 I HA 0.348 4.518 4.170 -0.000 0.000 0.286 91 I C 0.503 176.485 176.117 -0.226 0.000 1.002 91 I CA -0.422 60.636 61.300 -0.403 0.000 1.135 91 I CB 2.122 39.573 38.000 -0.916 0.000 1.288 91 I HN 0.671 nan 8.210 nan 0.000 0.448 92 T N 2.259 116.762 114.554 -0.085 0.000 2.869 92 T HA 0.343 4.693 4.350 -0.000 0.000 0.295 92 T C -0.400 174.362 174.700 0.103 0.000 0.987 92 T CA -0.261 61.846 62.100 0.010 0.000 1.109 92 T CB 1.203 70.074 68.868 0.006 0.000 0.932 92 T HN 0.563 nan 8.240 nan 0.000 0.518 93 H N 0.683 119.780 119.070 0.045 0.000 3.046 93 H HA 0.453 5.009 4.556 0.000 0.000 0.361 93 H C 0.281 175.669 175.328 0.099 0.000 1.235 93 H CA -0.319 55.792 56.048 0.106 0.000 1.146 93 H CB 1.726 31.635 29.762 0.244 0.000 1.859 93 H HN 1.042 nan 8.280 nan 0.000 0.548 94 G N 0.492 109.381 108.800 0.148 0.000 2.554 94 G HA2 0.116 4.076 3.960 -0.000 0.000 0.238 94 G HA3 0.116 4.076 3.960 -0.000 0.000 0.238 94 G C 1.103 176.210 174.900 0.345 0.000 1.259 94 G CA 0.343 45.554 45.100 0.185 0.000 0.843 94 G HN 0.673 nan 8.290 nan 0.000 0.582 95 T N -1.407 113.307 114.554 0.267 0.000 3.023 95 T HA -0.058 4.292 4.350 -0.000 0.000 0.266 95 T C 1.416 176.322 174.700 0.344 0.000 1.093 95 T CA 1.360 63.680 62.100 0.367 0.000 1.129 95 T CB -0.007 69.107 68.868 0.411 0.000 0.899 95 T HN 0.355 nan 8.240 nan 0.000 0.491 96 D N 2.529 123.061 120.400 0.219 0.000 2.144 96 D HA -0.057 4.583 4.640 -0.000 0.000 0.199 96 D C 2.001 178.388 176.300 0.144 0.000 0.984 96 D CA 2.014 56.101 54.000 0.145 0.000 0.834 96 D CB -0.357 40.499 40.800 0.093 0.000 0.955 96 D HN 0.721 nan 8.370 nan 0.000 0.465 97 T N -2.626 112.044 114.554 0.193 0.000 3.231 97 T HA 0.181 4.531 4.350 -0.000 0.000 0.292 97 T C 1.430 176.165 174.700 0.059 0.000 1.001 97 T CA -0.206 61.975 62.100 0.134 0.000 0.920 97 T CB 0.097 69.046 68.868 0.136 0.000 1.140 97 T HN -0.080 nan 8.240 nan 0.000 0.525 98 V N 2.601 122.530 119.914 0.025 0.000 2.469 98 V HA -0.218 3.902 4.120 -0.000 0.000 0.251 98 V C 2.565 178.420 176.094 -0.399 0.000 1.064 98 V CA 2.724 64.774 62.300 -0.416 0.000 1.066 98 V CB -0.440 31.258 31.823 -0.209 0.000 0.667 98 V HN 0.819 nan 8.190 nan 0.000 0.461 99 E N -0.817 119.295 120.200 -0.145 0.000 2.150 99 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 99 E C 1.888 178.307 176.600 -0.302 0.000 0.985 99 E CA 1.632 57.928 56.400 -0.175 0.000 0.814 99 E CB -0.370 29.299 29.700 -0.053 0.000 0.752 99 E HN 0.772 nan 8.360 nan 0.000 0.466 100 E N 1.049 121.113 120.200 -0.228 0.000 2.028 100 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 100 E C 2.316 178.858 176.600 -0.098 0.000 0.984 100 E CA 1.247 57.559 56.400 -0.146 0.000 0.800 100 E CB 0.026 29.690 29.700 -0.061 0.000 0.758 100 E HN 0.154 nan 8.360 nan 0.000 0.448 101 S N 0.889 116.485 115.700 -0.173 0.000 2.370 101 S HA -0.209 4.261 4.470 -0.000 0.000 0.226 101 S C 2.105 176.477 174.600 -0.380 0.000 1.033 101 S CA 1.108 59.206 58.200 -0.170 0.000 1.011 101 S CB -0.254 62.901 63.200 -0.075 0.000 0.852 101 S HN 0.378 nan 8.310 nan 0.000 0.457 102 A N 0.470 122.777 122.820 -0.855 0.000 1.898 102 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 102 A C 1.994 179.458 177.584 -0.199 0.000 1.181 102 A CA 1.491 52.929 52.037 -0.998 0.000 0.620 102 A CB -0.935 17.472 19.000 -0.988 0.000 0.819 102 A HN 0.545 nan 8.150 nan 0.000 0.442 103 Y N -0.806 119.371 120.300 -0.205 0.000 2.274 103 Y HA -0.162 4.388 4.550 -0.000 0.000 0.290 103 Y C 1.892 177.817 175.900 0.042 0.000 1.145 103 Y CA 0.984 59.069 58.100 -0.025 0.000 1.203 103 Y CB -0.685 37.791 38.460 0.026 0.000 0.984 103 Y HN 0.356 nan 8.280 nan 0.000 0.533 104 F N -0.209 119.652 119.950 -0.148 0.000 2.075 104 F HA -0.234 4.293 4.527 -0.000 0.000 0.297 104 F C 1.869 177.589 175.800 -0.133 0.000 1.113 104 F CA 1.731 59.612 58.000 -0.199 0.000 1.218 104 F CB -0.649 38.285 39.000 -0.110 0.000 0.984 104 F HN 0.021 nan 8.300 nan 0.000 0.472 105 L N -0.261 121.132 121.223 0.283 0.000 2.141 105 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 105 L C 2.328 179.261 176.870 0.104 0.000 1.094 105 L CA 1.734 56.711 54.840 0.228 0.000 0.763 105 L CB -1.356 40.896 42.059 0.323 0.000 0.908 105 L HN 0.259 nan 8.230 nan 0.000 0.437 106 H N -0.434 118.631 119.070 -0.008 0.000 2.422 106 H HA -0.139 4.417 4.556 -0.000 0.000 0.298 106 H C 1.810 177.120 175.328 -0.031 0.000 1.098 106 H CA 1.753 57.798 56.048 -0.005 0.000 1.315 106 H CB 0.047 29.841 29.762 0.054 0.000 1.382 106 H HN 0.292 nan 8.280 nan 0.000 0.523 107 L N -0.839 120.258 121.223 -0.211 0.000 2.554 107 L HA 0.122 4.462 4.340 -0.000 0.000 0.225 107 L C 1.671 178.439 176.870 -0.169 0.000 1.104 107 L CA 0.980 55.672 54.840 -0.246 0.000 0.866 107 L CB 0.310 42.040 42.059 -0.548 0.000 1.047 107 L HN 0.407 nan 8.230 nan 0.000 0.468 108 T N -4.876 109.574 114.554 -0.174 0.000 3.043 108 T HA 0.238 4.588 4.350 -0.000 0.000 0.272 108 T C 0.346 175.039 174.700 -0.013 0.000 0.990 108 T CA -0.127 61.908 62.100 -0.108 0.000 0.897 108 T CB 0.231 68.986 68.868 -0.188 0.000 1.111 108 T HN -0.117 nan 8.240 nan 0.000 0.529 109 V N 3.475 123.392 119.914 0.006 0.000 2.334 109 V HA 0.363 4.483 4.120 -0.000 0.000 0.267 109 V C 0.052 176.152 176.094 0.010 0.000 1.040 109 V CA -0.767 61.549 62.300 0.026 0.000 0.866 109 V CB 0.878 32.732 31.823 0.052 0.000 1.019 109 V HN 0.271 nan 8.190 nan 0.000 0.468 110 K N 3.466 123.868 120.400 0.003 0.000 2.502 110 K HA 0.367 4.687 4.320 -0.000 0.000 0.244 110 K C 0.025 176.625 176.600 -0.000 0.000 1.249 110 K CA 0.171 56.455 56.287 -0.006 0.000 1.193 110 K CB 0.557 33.049 32.500 -0.013 0.000 1.674 110 K HN 0.583 nan 8.250 nan 0.000 0.302 111 S N 0.233 115.938 115.700 0.009 0.000 2.547 111 S HA 0.255 4.725 4.470 -0.000 0.000 0.270 111 S C -0.553 174.060 174.600 0.022 0.000 1.150 111 S CA -0.647 57.559 58.200 0.011 0.000 0.850 111 S CB 1.217 64.423 63.200 0.011 0.000 1.118 111 S HN 0.306 nan 8.310 nan 0.000 0.461 112 D N 1.602 122.012 120.400 0.017 0.000 2.339 112 D HA 0.135 4.775 4.640 -0.000 0.000 0.217 112 D C -0.130 176.183 176.300 0.021 0.000 1.050 112 D CA 0.271 54.286 54.000 0.025 0.000 0.856 112 D CB 0.327 41.135 40.800 0.014 0.000 0.922 112 D HN 0.406 nan 8.370 nan 0.000 0.518 113 K N 2.060 122.470 120.400 0.017 0.000 2.412 113 K HA 0.163 4.483 4.320 -0.000 0.000 0.281 113 K C -2.489 174.124 176.600 0.022 0.000 1.027 113 K CA -1.435 54.861 56.287 0.015 0.000 0.989 113 K CB 0.388 32.893 32.500 0.009 0.000 0.935 113 K HN -0.135 nan 8.250 nan 0.000 0.475 114 P HA -0.054 nan 4.420 nan 0.000 0.262 114 P C -0.941 176.378 177.300 0.032 0.000 1.182 114 P CA 0.057 63.177 63.100 0.034 0.000 0.761 114 P CB 0.484 32.208 31.700 0.040 0.000 0.795 115 V N 5.591 125.537 119.914 0.054 0.000 2.349 115 V HA 0.222 4.342 4.120 -0.000 0.000 0.284 115 V C -0.084 176.070 176.094 0.101 0.000 1.014 115 V CA -0.499 61.837 62.300 0.060 0.000 0.826 115 V CB 1.896 33.783 31.823 0.106 0.000 1.009 115 V HN 0.195 nan 8.190 nan 0.000 0.431 116 V N 5.634 125.571 119.914 0.039 0.000 2.409 116 V HA 0.500 4.620 4.120 -0.000 0.000 0.291 116 V C -0.488 175.608 176.094 0.003 0.000 1.020 116 V CA -0.559 61.781 62.300 0.067 0.000 0.848 116 V CB 1.571 33.414 31.823 0.034 0.000 0.990 116 V HN 0.611 nan 8.190 nan 0.000 0.430 117 F N 3.852 123.777 119.950 -0.042 0.000 2.404 117 F HA 0.633 5.160 4.527 -0.000 0.000 0.345 117 F C 0.220 175.971 175.800 -0.081 0.000 1.110 117 F CA -0.153 57.809 58.000 -0.063 0.000 1.130 117 F CB 1.768 40.698 39.000 -0.117 0.000 1.129 117 F HN 0.295 nan 8.300 nan 0.000 0.500 118 V N 3.266 123.215 119.914 0.057 0.000 2.789 118 V HA 0.939 5.059 4.120 -0.000 0.000 0.311 118 V C -1.109 175.007 176.094 0.038 0.000 1.073 118 V CA -0.411 61.897 62.300 0.013 0.000 0.921 118 V CB 1.669 33.487 31.823 -0.008 0.000 1.009 118 V HN 0.954 nan 8.190 nan 0.000 0.426 119 A N 4.414 127.236 122.820 0.003 0.000 2.564 119 A HA 1.071 5.391 4.320 -0.000 0.000 0.288 119 A C -0.822 176.793 177.584 0.050 0.000 1.164 119 A CA -0.243 51.823 52.037 0.049 0.000 0.712 119 A CB 1.914 20.949 19.000 0.058 0.000 1.303 119 A HN 2.141 nan 8.150 nan 0.000 0.418 120 A N -0.054 122.816 122.820 0.084 0.000 2.449 120 A HA 0.632 4.952 4.320 -0.000 0.000 0.302 120 A C 0.102 177.750 177.584 0.107 0.000 1.048 120 A CA -0.492 51.594 52.037 0.081 0.000 0.708 120 A CB 1.065 20.098 19.000 0.055 0.000 1.274 120 A HN 0.702 nan 8.150 nan 0.000 0.410 121 M N 0.480 120.144 119.600 0.108 0.000 2.476 121 M HA 0.132 4.612 4.480 -0.000 0.000 0.262 121 M C 0.679 177.018 176.300 0.066 0.000 1.111 121 M CA 1.152 56.513 55.300 0.102 0.000 1.127 121 M CB -0.591 32.071 32.600 0.104 0.000 1.376 121 M HN 0.706 nan 8.290 nan 0.000 0.465 122 R N 0.766 121.298 120.500 0.053 0.000 2.664 122 R HA 0.424 4.764 4.340 -0.000 0.000 0.286 122 R C -2.246 174.074 176.300 0.033 0.000 0.967 122 R CA -1.736 54.386 56.100 0.038 0.000 0.933 122 R CB 0.639 30.957 30.300 0.030 0.000 1.146 122 R HN -0.007 nan 8.270 nan 0.000 0.468 123 P HA -0.054 nan 4.420 nan 0.000 0.269 123 P C -0.105 177.206 177.300 0.019 0.000 1.217 123 P CA 0.118 63.231 63.100 0.022 0.000 0.783 123 P CB 0.659 32.369 31.700 0.017 0.000 0.898 124 A N 1.789 124.619 122.820 0.017 0.000 2.172 124 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 124 A C 1.747 179.338 177.584 0.010 0.000 1.154 124 A CA 1.832 53.877 52.037 0.014 0.000 0.701 124 A CB -1.371 17.636 19.000 0.012 0.000 0.789 124 A HN 0.687 nan 8.150 nan 0.000 0.465 125 T N -3.170 111.390 114.554 0.010 0.000 3.044 125 T HA 0.548 4.898 4.350 -0.000 0.000 0.250 125 T C 0.900 175.605 174.700 0.008 0.000 1.081 125 T CA 0.419 62.523 62.100 0.007 0.000 1.040 125 T CB -0.304 68.567 68.868 0.006 0.000 0.962 125 T HN 0.528 nan 8.240 nan 0.000 0.506 126 A N 1.577 124.403 122.820 0.010 0.000 2.386 126 A HA 0.575 4.894 4.320 -0.000 0.000 0.246 126 A C 0.377 177.967 177.584 0.010 0.000 1.089 126 A CA -0.607 51.436 52.037 0.010 0.000 0.790 126 A CB -0.192 18.816 19.000 0.013 0.000 1.042 126 A HN 0.565 nan 8.150 nan 0.000 0.497 127 I N 0.814 121.389 120.570 0.009 0.000 2.556 127 I HA 0.098 4.268 4.170 -0.000 0.000 0.284 127 I C 0.789 176.912 176.117 0.009 0.000 1.114 127 I CA 0.493 61.798 61.300 0.008 0.000 1.418 127 I CB 0.601 38.605 38.000 0.006 0.000 1.394 127 I HN 0.784 nan 8.210 nan 0.000 0.552 128 S N 3.390 119.095 115.700 0.009 0.000 3.635 128 S HA -0.187 4.283 4.470 -0.000 0.000 0.328 128 S C 0.522 175.130 174.600 0.013 0.000 1.135 128 S CA 0.441 58.647 58.200 0.010 0.000 0.942 128 S CB -1.235 61.971 63.200 0.010 0.000 0.930 128 S HN 0.936 nan 8.310 nan 0.000 0.512 129 A N 1.556 124.384 122.820 0.014 0.000 2.587 129 A HA 0.246 4.566 4.320 -0.000 0.000 0.233 129 A C 1.276 178.871 177.584 0.019 0.000 1.049 129 A CA 0.685 52.733 52.037 0.017 0.000 0.754 129 A CB 0.212 19.222 19.000 0.015 0.000 0.977 129 A HN 0.595 nan 8.150 nan 0.000 0.509 130 D N 2.300 122.715 120.400 0.025 0.000 2.354 130 D HA 0.004 4.644 4.640 -0.000 0.000 0.209 130 D C 1.496 177.809 176.300 0.022 0.000 1.015 130 D CA 0.888 54.903 54.000 0.025 0.000 0.867 130 D CB -0.759 40.063 40.800 0.036 0.000 0.933 130 D HN 0.577 nan 8.370 nan 0.000 0.520 131 G N 2.186 111.000 108.800 0.023 0.000 2.513 131 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 131 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 131 G C -0.535 174.371 174.900 0.010 0.000 1.160 131 G CA 0.884 45.996 45.100 0.019 0.000 0.767 131 G HN 0.337 nan 8.290 nan 0.000 0.571 132 P HA -0.140 nan 4.420 nan 0.000 0.215 132 P C 1.996 179.296 177.300 0.000 0.000 1.157 132 P CA 1.463 64.565 63.100 0.003 0.000 0.874 132 P CB -0.083 31.619 31.700 0.004 0.000 0.790 133 M N -1.048 118.552 119.600 0.001 0.000 2.200 133 M HA -0.053 4.427 4.480 -0.000 0.000 0.265 133 M C 1.443 177.739 176.300 -0.007 0.000 1.066 133 M CA 1.651 56.949 55.300 -0.003 0.000 1.127 133 M CB -1.085 31.514 32.600 -0.002 0.000 1.379 133 M HN -0.219 nan 8.290 nan 0.000 0.420 134 N N 0.324 119.022 118.700 -0.003 0.000 2.084 134 N HA -0.159 4.581 4.740 -0.000 0.000 0.190 134 N C 1.671 177.174 175.510 -0.011 0.000 1.030 134 N CA 1.506 54.552 53.050 -0.008 0.000 0.849 134 N CB -0.811 37.675 38.487 -0.000 0.000 1.012 134 N HN 0.331 nan 8.380 nan 0.000 0.423 135 L N 0.939 122.158 121.223 -0.007 0.000 1.989 135 L HA -0.097 4.243 4.340 -0.000 0.000 0.211 135 L C 2.130 178.993 176.870 -0.013 0.000 1.071 135 L CA 1.273 56.107 54.840 -0.010 0.000 0.749 135 L CB -0.958 41.097 42.059 -0.007 0.000 0.890 135 L HN 0.105 nan 8.230 nan 0.000 0.431 136 L N -0.175 121.041 121.223 -0.012 0.000 2.013 136 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 136 L C 2.444 179.304 176.870 -0.018 0.000 1.073 136 L CA 1.996 56.828 54.840 -0.013 0.000 0.753 136 L CB -0.827 41.225 42.059 -0.012 0.000 0.890 136 L HN 0.440 nan 8.230 nan 0.000 0.432 137 E N -0.673 119.515 120.200 -0.020 0.000 2.077 137 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 137 E C 2.157 178.743 176.600 -0.024 0.000 0.989 137 E CA 1.124 57.508 56.400 -0.028 0.000 0.800 137 E CB -0.347 29.333 29.700 -0.033 0.000 0.746 137 E HN 0.662 nan 8.360 nan 0.000 0.452 138 A N 1.100 123.909 122.820 -0.018 0.000 1.865 138 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 138 A C 2.548 180.127 177.584 -0.009 0.000 1.191 138 A CA 1.470 53.500 52.037 -0.012 0.000 0.623 138 A CB -0.828 18.163 19.000 -0.016 0.000 0.826 138 A HN 0.127 nan 8.150 nan 0.000 0.444 139 V N 0.091 119.997 119.914 -0.014 0.000 2.343 139 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 139 V C 2.654 178.743 176.094 -0.008 0.000 1.051 139 V CA 2.329 64.621 62.300 -0.012 0.000 1.036 139 V CB -0.867 30.948 31.823 -0.014 0.000 0.654 139 V HN 0.681 nan 8.190 nan 0.000 0.451 140 R N 0.038 120.530 120.500 -0.014 0.000 2.080 140 R HA -0.158 4.182 4.340 -0.000 0.000 0.236 140 R C 2.205 178.501 176.300 -0.007 0.000 1.137 140 R CA 2.037 58.127 56.100 -0.018 0.000 0.943 140 R CB -0.389 29.891 30.300 -0.033 0.000 0.846 140 R HN 0.391 nan 8.270 nan 0.000 0.431 141 V N 1.056 120.968 119.914 -0.003 0.000 2.407 141 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 141 V C 2.465 178.596 176.094 0.061 0.000 1.055 141 V CA 1.847 64.168 62.300 0.034 0.000 1.049 141 V CB -0.691 31.155 31.823 0.040 0.000 0.662 141 V HN 0.562 nan 8.190 nan 0.000 0.455 142 A N 0.354 123.194 122.820 0.033 0.000 1.969 142 A HA 0.014 4.334 4.320 -0.000 0.000 0.218 142 A C 2.280 179.878 177.584 0.023 0.000 1.169 142 A CA 1.701 53.754 52.037 0.027 0.000 0.635 142 A CB -0.742 18.262 19.000 0.006 0.000 0.810 142 A HN 0.543 nan 8.150 nan 0.000 0.445 143 G N -1.293 107.518 108.800 0.017 0.000 2.838 143 G HA2 0.066 4.026 3.960 -0.000 0.000 0.210 143 G HA3 0.066 4.026 3.960 -0.000 0.000 0.210 143 G C 0.301 175.213 174.900 0.020 0.000 1.153 143 G CA 0.315 45.423 45.100 0.013 0.000 0.778 143 G HN 0.437 nan 8.290 nan 0.000 0.539 144 D N 0.707 121.127 120.400 0.034 0.000 2.383 144 D HA 0.092 4.731 4.640 -0.000 0.000 0.252 144 D C 1.037 177.371 176.300 0.057 0.000 1.166 144 D CA -0.280 53.747 54.000 0.044 0.000 0.879 144 D CB 0.954 41.790 40.800 0.061 0.000 1.164 144 D HN -0.132 nan 8.370 nan 0.000 0.462 145 K N 2.668 123.092 120.400 0.039 0.000 2.113 145 K HA -0.162 4.157 4.320 -0.000 0.000 0.208 145 K C 1.609 178.231 176.600 0.037 0.000 1.047 145 K CA 1.027 57.333 56.287 0.031 0.000 0.928 145 K CB 0.040 32.552 32.500 0.020 0.000 0.716 145 K HN 0.542 nan 8.250 nan 0.000 0.446 146 Q N 0.180 120.023 119.800 0.070 0.000 2.437 146 Q HA 0.008 4.348 4.340 -0.000 0.000 0.210 146 Q C 1.623 177.620 176.000 -0.004 0.000 0.972 146 Q CA 0.664 56.510 55.803 0.071 0.000 0.903 146 Q CB -0.065 28.782 28.738 0.181 0.000 0.967 146 Q HN 0.165 nan 8.270 nan 0.000 0.486 147 S N 0.072 115.816 115.700 0.073 0.000 2.562 147 S HA 0.068 4.538 4.470 -0.000 0.000 0.221 147 S C 0.639 175.214 174.600 -0.041 0.000 0.975 147 S CA -0.019 58.196 58.200 0.025 0.000 0.918 147 S CB 0.195 63.494 63.200 0.165 0.000 0.772 147 S HN 0.279 nan 8.310 nan 0.000 0.531 148 R N 0.833 121.314 120.500 -0.031 0.000 2.679 148 R HA 0.302 4.642 4.340 -0.000 0.000 0.268 148 R C 1.244 177.525 176.300 -0.031 0.000 1.044 148 R CA 0.644 56.733 56.100 -0.019 0.000 1.105 148 R CB -0.037 30.258 30.300 -0.008 0.000 0.989 148 R HN 0.290 nan 8.270 nan 0.000 0.447 149 G N 2.036 110.839 108.800 0.006 0.000 2.283 149 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.280 149 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.280 149 G C 0.457 175.399 174.900 0.070 0.000 1.029 149 G CA 0.495 45.625 45.100 0.050 0.000 0.840 149 G HN 0.670 nan 8.290 nan 0.000 0.505 150 R N -0.257 120.240 120.500 -0.006 0.000 2.546 150 R HA 0.456 4.796 4.340 -0.000 0.000 0.320 150 R C 1.490 177.674 176.300 -0.193 0.000 1.021 150 R CA 0.360 56.420 56.100 -0.066 0.000 1.088 150 R CB 0.384 30.605 30.300 -0.131 0.000 1.278 150 R HN 1.397 nan 8.270 nan 0.000 0.557 151 G N 0.653 109.258 108.800 -0.325 0.000 2.828 151 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.463 151 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.463 151 G C -0.307 174.591 174.900 -0.002 0.000 1.394 151 G CA -0.759 44.047 45.100 -0.491 0.000 0.862 151 G HN 0.024 nan 8.290 nan 0.000 0.540 152 V N 1.016 121.103 119.914 0.288 0.000 2.686 152 V HA 0.548 4.668 4.120 -0.000 0.000 0.295 152 V C 1.039 177.191 176.094 0.098 0.000 1.055 152 V CA 0.648 63.073 62.300 0.208 0.000 1.050 152 V CB 1.165 33.147 31.823 0.266 0.000 0.984 152 V HN 0.698 nan 8.190 nan 0.000 0.482 153 M N 4.061 123.731 119.600 0.117 0.000 2.602 153 M HA 0.644 5.123 4.480 -0.000 0.000 0.312 153 M C -1.230 175.131 176.300 0.101 0.000 1.181 153 M CA -0.784 54.567 55.300 0.085 0.000 0.910 153 M CB 2.426 35.088 32.600 0.104 0.000 1.723 153 M HN 0.291 nan 8.290 nan 0.000 0.459 154 V N 2.411 122.351 119.914 0.043 0.000 2.376 154 V HA 0.478 4.598 4.120 -0.000 0.000 0.287 154 V C -0.679 175.395 176.094 -0.033 0.000 1.015 154 V CA -0.774 61.517 62.300 -0.015 0.000 0.834 154 V CB 1.572 33.309 31.823 -0.144 0.000 1.001 154 V HN 0.639 nan 8.190 nan 0.000 0.428 155 V N 6.555 126.449 119.914 -0.033 0.000 2.435 155 V HA 0.686 4.806 4.120 -0.000 0.000 0.290 155 V C -0.226 175.823 176.094 -0.075 0.000 1.030 155 V CA -0.486 61.789 62.300 -0.042 0.000 0.881 155 V CB 1.659 33.472 31.823 -0.017 0.000 0.983 155 V HN 0.806 nan 8.190 nan 0.000 0.445 156 I N 3.572 124.099 120.570 -0.072 0.000 2.721 156 I HA 0.278 4.448 4.170 -0.000 0.000 0.292 156 I C 0.010 176.114 176.117 -0.022 0.000 1.674 156 I CA -0.333 60.941 61.300 -0.044 0.000 0.993 156 I CB 1.577 39.534 38.000 -0.071 0.000 1.448 156 I HN 0.852 nan 8.210 nan 0.000 0.500 157 N N 5.153 123.852 118.700 -0.002 0.000 2.725 157 N HA -0.179 4.561 4.740 -0.000 0.000 0.251 157 N C -0.288 175.182 175.510 -0.067 0.000 1.031 157 N CA 1.208 54.254 53.050 -0.007 0.000 0.720 157 N CB -0.547 37.963 38.487 0.038 0.000 0.930 157 N HN 0.893 nan 8.380 nan 0.000 0.543 158 D N -2.427 117.929 120.400 -0.073 0.000 3.046 158 D HA -0.198 4.442 4.640 -0.000 0.000 0.210 158 D C -0.280 175.915 176.300 -0.175 0.000 1.124 158 D CA 1.244 55.186 54.000 -0.096 0.000 0.986 158 D CB -0.492 40.261 40.800 -0.077 0.000 1.118 158 D HN 0.553 nan 8.370 nan 0.000 0.416 159 R N 0.134 120.485 120.500 -0.249 0.000 2.787 159 R HA 0.746 5.086 4.340 -0.000 0.000 0.271 159 R C 0.403 176.577 176.300 -0.209 0.000 0.993 159 R CA -0.739 55.094 56.100 -0.445 0.000 0.993 159 R CB 1.202 30.870 30.300 -1.054 0.000 1.155 159 R HN 0.062 nan 8.270 nan 0.000 0.486 160 I N 0.784 121.291 120.570 -0.105 0.000 2.420 160 I HA 0.375 4.545 4.170 -0.000 0.000 0.282 160 I C 0.334 176.594 176.117 0.238 0.000 1.019 160 I CA -0.603 60.741 61.300 0.073 0.000 1.130 160 I CB 2.104 40.168 38.000 0.107 0.000 1.262 160 I HN 0.587 nan 8.210 nan 0.000 0.454 161 G N 3.119 112.062 108.800 0.239 0.000 2.420 161 G HA2 0.430 4.390 3.960 -0.000 0.000 0.331 161 G HA3 0.430 4.390 3.960 -0.000 0.000 0.331 161 G C -0.696 174.279 174.900 0.124 0.000 1.168 161 G CA -0.408 44.860 45.100 0.280 0.000 0.936 161 G HN 0.452 nan 8.290 nan 0.000 0.479 162 S N 0.132 115.881 115.700 0.082 0.000 2.564 162 S HA 0.378 4.848 4.470 -0.000 0.000 0.278 162 S C 1.730 176.212 174.600 -0.197 0.000 1.333 162 S CA 0.188 58.328 58.200 -0.100 0.000 1.048 162 S CB 0.906 63.987 63.200 -0.198 0.000 0.900 162 S HN 1.068 nan 8.310 nan 0.000 0.505 163 A N 4.564 127.188 122.820 -0.325 0.000 2.019 163 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 163 A C 2.034 179.446 177.584 -0.286 0.000 1.164 163 A CA 1.743 53.630 52.037 -0.249 0.000 0.644 163 A CB -0.499 18.376 19.000 -0.208 0.000 0.805 163 A HN 0.836 nan 8.150 nan 0.000 0.449 164 R N -1.873 118.231 120.500 -0.660 0.000 2.189 164 R HA -0.038 4.302 4.340 -0.000 0.000 0.218 164 R C 1.095 176.906 176.300 -0.816 0.000 1.074 164 R CA 1.569 57.161 56.100 -0.848 0.000 0.991 164 R CB -0.451 29.389 30.300 -0.766 0.000 0.883 164 R HN 0.544 nan 8.270 nan 0.000 0.457 165 Y N -1.220 118.839 120.300 -0.401 0.000 2.609 165 Y HA 0.331 4.881 4.550 -0.000 0.000 0.281 165 Y C 0.635 176.407 175.900 -0.213 0.000 1.132 165 Y CA -1.399 56.508 58.100 -0.321 0.000 1.264 165 Y CB -0.423 37.921 38.460 -0.193 0.000 1.325 165 Y HN -0.087 nan 8.280 nan 0.000 0.514 166 I N 0.740 121.356 120.570 0.076 0.000 2.872 166 I HA 0.197 4.367 4.170 -0.000 0.000 0.291 166 I C 0.452 176.717 176.117 0.246 0.000 1.216 166 I CA 1.032 62.429 61.300 0.162 0.000 1.424 166 I CB 0.590 38.711 38.000 0.202 0.000 1.351 166 I HN 0.157 nan 8.210 nan 0.000 0.592 167 T N 6.017 120.732 114.554 0.268 0.000 2.885 167 T HA 0.268 4.618 4.350 -0.000 0.000 0.322 167 T C -1.111 173.586 174.700 -0.004 0.000 1.387 167 T CA -0.970 61.259 62.100 0.216 0.000 1.041 167 T CB 0.775 69.727 68.868 0.140 0.000 1.287 167 T HN 0.651 nan 8.240 nan 0.000 0.491 168 K N 2.350 122.615 120.400 -0.226 0.000 2.310 168 K HA 0.321 4.641 4.320 -0.000 0.000 0.290 168 K C 1.295 177.708 176.600 -0.311 0.000 1.077 168 K CA 0.196 56.068 56.287 -0.692 0.000 0.922 168 K CB 0.316 32.471 32.500 -0.576 0.000 1.057 168 K HN 0.728 nan 8.250 nan 0.000 0.479 169 T N 0.472 114.861 114.554 -0.275 0.000 3.060 169 T HA 0.082 4.432 4.350 -0.000 0.000 0.249 169 T C 0.414 175.044 174.700 -0.117 0.000 1.079 169 T CA -0.231 61.785 62.100 -0.140 0.000 1.013 169 T CB 0.054 68.867 68.868 -0.093 0.000 0.975 169 T HN 0.421 nan 8.240 nan 0.000 0.518 170 N N -0.129 118.480 118.700 -0.151 0.000 2.260 170 N HA 0.549 5.289 4.740 -0.000 0.000 0.293 170 N C 0.814 176.261 175.510 -0.104 0.000 1.058 170 N CA 0.063 53.054 53.050 -0.099 0.000 0.824 170 N CB 2.212 40.654 38.487 -0.074 0.000 1.551 170 N HN 0.083 nan 8.380 nan 0.000 0.475 171 A N 1.783 124.563 122.820 -0.068 0.000 2.015 171 A HA -0.019 4.301 4.320 -0.000 0.000 0.219 171 A C 1.089 178.651 177.584 -0.037 0.000 1.163 171 A CA 1.676 53.681 52.037 -0.053 0.000 0.646 171 A CB 0.040 19.017 19.000 -0.039 0.000 0.806 171 A HN 0.615 nan 8.150 nan 0.000 0.448 172 S N -1.805 113.877 115.700 -0.031 0.000 2.820 172 S HA 0.102 4.572 4.470 -0.000 0.000 0.265 172 S C 0.466 175.065 174.600 -0.001 0.000 1.043 172 S CA 0.207 58.401 58.200 -0.011 0.000 1.245 172 S CB 0.267 63.463 63.200 -0.007 0.000 1.187 172 S HN 0.722 nan 8.310 nan 0.000 0.673 173 T N 0.457 115.005 114.554 -0.009 0.000 2.909 173 T HA 0.559 4.909 4.350 -0.000 0.000 0.289 173 T C 1.237 175.953 174.700 0.025 0.000 1.005 173 T CA -0.693 61.410 62.100 0.006 0.000 1.084 173 T CB 0.717 69.585 68.868 -0.001 0.000 0.975 173 T HN 0.044 nan 8.240 nan 0.000 0.509 174 L N 1.042 122.289 121.223 0.041 0.000 2.191 174 L HA -0.043 4.296 4.340 -0.000 0.000 0.212 174 L C 1.963 178.888 176.870 0.092 0.000 1.103 174 L CA 1.407 56.287 54.840 0.067 0.000 0.769 174 L CB -0.425 41.665 42.059 0.052 0.000 0.908 174 L HN 0.828 nan 8.230 nan 0.000 0.438 175 D N -2.215 118.227 120.400 0.070 0.000 2.395 175 D HA -0.079 4.561 4.640 -0.000 0.000 0.226 175 D C 1.634 177.983 176.300 0.081 0.000 1.146 175 D CA 0.281 54.335 54.000 0.090 0.000 0.830 175 D CB 0.096 40.937 40.800 0.068 0.000 0.958 175 D HN 0.008 nan 8.370 nan 0.000 0.501 176 T N -0.167 114.402 114.554 0.024 0.000 2.737 176 T HA -0.151 4.199 4.350 -0.000 0.000 0.269 176 T C 0.332 174.906 174.700 -0.211 0.000 1.040 176 T CA 0.749 62.771 62.100 -0.129 0.000 1.142 176 T CB -0.474 68.239 68.868 -0.258 0.000 0.861 176 T HN 0.086 nan 8.240 nan 0.000 0.456 177 F N 2.523 122.532 119.950 0.097 0.000 2.472 177 F HA 0.482 5.009 4.527 -0.000 0.000 0.364 177 F C 0.958 176.877 175.800 0.199 0.000 1.090 177 F CA -0.148 57.929 58.000 0.130 0.000 1.188 177 F CB 0.456 39.539 39.000 0.140 0.000 1.105 177 F HN 0.000 nan 8.300 nan 0.000 0.536 178 R N 1.684 122.301 120.500 0.194 0.000 2.710 178 R HA 0.752 5.092 4.340 -0.000 0.000 0.270 178 R C -1.371 174.876 176.300 -0.088 0.000 1.021 178 R CA -1.220 54.891 56.100 0.018 0.000 0.889 178 R CB 1.919 32.212 30.300 -0.011 0.000 1.243 178 R HN 0.513 nan 8.270 nan 0.000 0.464 179 A N 1.746 124.401 122.820 -0.274 0.000 2.978 179 A HA 0.249 4.569 4.320 -0.000 0.000 0.341 179 A C 0.154 177.584 177.584 -0.255 0.000 1.105 179 A CA -0.674 51.232 52.037 -0.219 0.000 0.819 179 A CB -0.038 18.834 19.000 -0.214 0.000 1.080 179 A HN 0.758 nan 8.150 nan 0.000 0.476 180 N N 1.037 119.630 118.700 -0.178 0.000 2.111 180 N HA -0.199 4.540 4.740 -0.000 0.000 0.197 180 N C 0.940 176.356 175.510 -0.158 0.000 1.011 180 N CA 1.931 54.892 53.050 -0.147 0.000 0.880 180 N CB 0.241 38.669 38.487 -0.098 0.000 1.031 180 N HN 0.723 nan 8.380 nan 0.000 0.444 181 E N -0.052 120.037 120.200 -0.185 0.000 2.460 181 E HA 0.035 4.385 4.350 -0.000 0.000 0.200 181 E C 0.757 177.200 176.600 -0.261 0.000 1.011 181 E CA 0.244 56.531 56.400 -0.188 0.000 0.912 181 E CB 0.323 29.924 29.700 -0.166 0.000 0.953 181 E HN 0.424 nan 8.360 nan 0.000 0.494 182 E N 0.246 120.228 120.200 -0.364 0.000 2.473 182 E HA 0.223 4.573 4.350 -0.000 0.000 0.204 182 E C 0.844 177.278 176.600 -0.276 0.000 0.994 182 E CA 0.472 56.585 56.400 -0.478 0.000 0.945 182 E CB 0.729 29.781 29.700 -1.079 0.000 0.990 182 E HN 0.217 nan 8.360 nan 0.000 0.493 183 G N 0.284 108.919 108.800 -0.274 0.000 2.692 183 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.248 183 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.248 183 G C -0.754 173.978 174.900 -0.279 0.000 1.340 183 G CA -0.319 44.619 45.100 -0.271 0.000 0.896 183 G HN 0.129 nan 8.290 nan 0.000 0.570 184 Y N -0.798 119.536 120.300 0.056 0.000 2.488 184 Y HA 0.610 5.160 4.550 -0.000 0.000 0.325 184 Y C 1.800 177.769 175.900 0.115 0.000 1.204 184 Y CA -0.706 57.447 58.100 0.088 0.000 1.229 184 Y CB 1.119 39.626 38.460 0.078 0.000 1.274 184 Y HN 0.394 nan 8.280 nan 0.000 0.493 185 L N 0.717 122.139 121.223 0.332 0.000 2.072 185 L HA 0.146 4.486 4.340 -0.000 0.000 0.205 185 L C 1.039 178.118 176.870 0.348 0.000 1.079 185 L CA 1.225 56.240 54.840 0.291 0.000 0.752 185 L CB -0.298 41.923 42.059 0.270 0.000 0.906 185 L HN 0.830 nan 8.230 nan 0.000 0.436 186 G N -1.318 107.656 108.800 0.291 0.000 2.600 186 G HA2 0.532 4.492 3.960 -0.000 0.000 0.293 186 G HA3 0.532 4.492 3.960 -0.000 0.000 0.293 186 G C -1.712 173.198 174.900 0.016 0.000 1.408 186 G CA 0.040 45.228 45.100 0.146 0.000 0.782 186 G HN -0.107 nan 8.290 nan 0.000 0.482 187 V N -2.608 117.289 119.914 -0.028 0.000 3.130 187 V HA 0.862 4.982 4.120 -0.000 0.000 0.310 187 V C -1.122 174.959 176.094 -0.022 0.000 1.158 187 V CA -1.281 60.983 62.300 -0.060 0.000 1.029 187 V CB 1.870 33.661 31.823 -0.054 0.000 1.057 187 V HN 0.693 nan 8.190 nan 0.000 0.436 188 I N 3.599 124.148 120.570 -0.035 0.000 2.420 188 I HA 0.575 4.745 4.170 -0.000 0.000 0.282 188 I C -0.723 175.415 176.117 0.035 0.000 1.019 188 I CA -0.138 61.154 61.300 -0.013 0.000 1.130 188 I CB 1.398 39.361 38.000 -0.061 0.000 1.262 188 I HN 0.399 nan 8.210 nan 0.000 0.454 189 I N 4.714 125.366 120.570 0.137 0.000 2.465 189 I HA 0.420 4.590 4.170 -0.000 0.000 0.291 189 I C 1.106 177.303 176.117 0.132 0.000 1.014 189 I CA -0.641 60.726 61.300 0.112 0.000 1.093 189 I CB 1.329 39.375 38.000 0.076 0.000 1.267 189 I HN 0.789 nan 8.210 nan 0.000 0.431 190 G N 5.476 114.313 108.800 0.062 0.000 2.283 190 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.280 190 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.280 190 G C 0.550 175.466 174.900 0.028 0.000 1.029 190 G CA 0.828 45.957 45.100 0.049 0.000 0.840 190 G HN 0.932 nan 8.290 nan 0.000 0.505 191 N N -2.340 116.365 118.700 0.008 0.000 2.776 191 N HA -0.215 4.525 4.740 -0.000 0.000 0.250 191 N C 0.339 175.816 175.510 -0.055 0.000 1.112 191 N CA 1.430 54.467 53.050 -0.022 0.000 0.733 191 N CB -0.420 38.057 38.487 -0.017 0.000 1.097 191 N HN 1.021 nan 8.380 nan 0.000 0.558 192 R N 0.764 121.221 120.500 -0.073 0.000 2.628 192 R HA 0.600 4.940 4.340 -0.000 0.000 0.288 192 R C -1.199 174.914 176.300 -0.311 0.000 0.980 192 R CA -0.652 55.317 56.100 -0.219 0.000 0.891 192 R CB 1.166 31.296 30.300 -0.283 0.000 1.188 192 R HN 0.095 nan 8.270 nan 0.000 0.450 193 I N 4.321 124.649 120.570 -0.403 0.000 2.342 193 I HA 0.244 4.414 4.170 -0.000 0.000 0.291 193 I C -0.903 174.846 176.117 -0.613 0.000 1.010 193 I CA -0.630 60.406 61.300 -0.440 0.000 1.308 193 I CB 0.992 38.709 38.000 -0.471 0.000 1.400 193 I HN 0.571 nan 8.210 nan 0.000 0.488 194 Y N 5.643 125.780 120.300 -0.273 0.000 2.328 194 Y HA 0.377 4.927 4.550 -0.000 0.000 0.333 194 Y C -0.615 175.182 175.900 -0.172 0.000 0.958 194 Y CA -0.615 57.395 58.100 -0.150 0.000 1.167 194 Y CB 0.948 39.365 38.460 -0.071 0.000 1.151 194 Y HN 0.340 nan 8.280 nan 0.000 0.470 195 Y N 3.435 123.806 120.300 0.119 0.000 2.341 195 Y HA 0.189 4.739 4.550 -0.000 0.000 0.340 195 Y C 1.026 176.992 175.900 0.110 0.000 0.997 195 Y CA -0.700 57.459 58.100 0.098 0.000 1.149 195 Y CB 1.258 39.752 38.460 0.057 0.000 1.171 195 Y HN 0.672 nan 8.280 nan 0.000 0.494 196 Q N 1.669 121.649 119.800 0.299 0.000 2.274 196 Q HA 0.178 4.518 4.340 -0.000 0.000 0.198 196 Q C -0.222 175.876 176.000 0.164 0.000 0.955 196 Q CA 0.468 56.391 55.803 0.200 0.000 0.859 196 Q CB 0.533 29.374 28.738 0.171 0.000 0.956 196 Q HN 0.517 nan 8.270 nan 0.000 0.516 197 N N 0.512 119.316 118.700 0.174 0.000 2.469 197 N HA 0.443 5.183 4.740 -0.000 0.000 0.286 197 N C -1.119 174.455 175.510 0.108 0.000 1.275 197 N CA -0.550 52.577 53.050 0.128 0.000 0.790 197 N CB 1.990 40.552 38.487 0.124 0.000 1.446 197 N HN -0.042 nan 8.380 nan 0.000 0.501 198 R N 0.864 121.416 120.500 0.087 0.000 2.513 198 R HA 0.458 4.798 4.340 -0.000 0.000 0.301 198 R C -0.033 176.335 176.300 0.113 0.000 0.968 198 R CA -0.711 55.431 56.100 0.071 0.000 0.872 198 R CB 1.880 32.206 30.300 0.042 0.000 1.177 198 R HN 0.624 nan 8.270 nan 0.000 0.444 199 I N -0.696 119.956 120.570 0.135 0.000 2.634 199 I HA 0.185 4.355 4.170 -0.000 0.000 0.284 199 I C -0.089 176.122 176.117 0.157 0.000 1.124 199 I CA 0.019 61.428 61.300 0.180 0.000 1.417 199 I CB 0.848 38.909 38.000 0.100 0.000 1.396 199 I HN 0.427 nan 8.210 nan 0.000 0.571 200 D N 6.022 126.517 120.400 0.159 0.000 2.767 200 D HA 0.296 4.936 4.640 -0.000 0.000 0.241 200 D C -0.671 175.681 176.300 0.087 0.000 1.187 200 D CA 0.009 54.071 54.000 0.102 0.000 0.999 200 D CB 0.139 40.991 40.800 0.086 0.000 1.042 200 D HN 0.432 nan 8.370 nan 0.000 0.510 201 K N 0.367 120.812 120.400 0.076 0.000 2.522 201 K HA 0.416 4.736 4.320 -0.000 0.000 0.275 201 K C -0.311 176.248 176.600 -0.069 0.000 1.006 201 K CA -0.802 55.500 56.287 0.024 0.000 0.890 201 K CB 1.468 34.017 32.500 0.081 0.000 1.475 201 K HN 0.076 nan 8.250 nan 0.000 0.441 202 L N 1.687 122.744 121.223 -0.277 0.000 2.418 202 L HA 0.396 4.736 4.340 -0.000 0.000 0.265 202 L C 0.105 176.823 176.870 -0.254 0.000 1.143 202 L CA -0.029 54.523 54.840 -0.480 0.000 0.809 202 L CB 0.339 41.836 42.059 -0.937 0.000 1.124 202 L HN 0.810 nan 8.230 nan 0.000 0.456 203 H N -1.891 117.061 119.070 -0.196 0.000 2.868 203 H HA 0.245 4.801 4.556 -0.000 0.000 0.278 203 H C 0.282 175.485 175.328 -0.208 0.000 1.454 203 H CA -0.537 55.346 56.048 -0.275 0.000 1.145 203 H CB -0.004 29.366 29.762 -0.652 0.000 1.808 203 H HN 0.644 nan 8.280 nan 0.000 0.500 204 T N -2.007 112.549 114.554 0.004 0.000 5.690 204 T HA -0.421 3.929 4.350 -0.000 0.000 0.185 204 T C 1.853 176.542 174.700 -0.018 0.000 1.700 204 T CA 4.286 66.400 62.100 0.024 0.000 1.180 204 T CB -2.505 66.431 68.868 0.113 0.000 1.351 204 T HN 1.527 nan 8.240 nan 0.000 0.460 205 T N -0.083 114.458 114.554 -0.023 0.000 2.962 205 T HA 0.030 4.380 4.350 -0.000 0.000 0.270 205 T C 1.727 176.370 174.700 -0.095 0.000 1.088 205 T CA 1.362 63.430 62.100 -0.054 0.000 1.127 205 T CB -0.379 68.462 68.868 -0.044 0.000 0.883 205 T HN 0.770 nan 8.240 nan 0.000 0.493 206 R N 0.872 121.279 120.500 -0.156 0.000 2.609 206 R HA 0.402 4.742 4.340 -0.000 0.000 0.326 206 R C 0.133 176.353 176.300 -0.133 0.000 1.090 206 R CA -0.198 55.800 56.100 -0.170 0.000 1.072 206 R CB 0.540 30.691 30.300 -0.247 0.000 1.330 206 R HN 0.218 nan 8.270 nan 0.000 0.572 207 S N 0.215 115.876 115.700 -0.065 0.000 2.489 207 S HA 0.163 4.633 4.470 -0.000 0.000 0.291 207 S C 1.236 175.733 174.600 -0.173 0.000 1.151 207 S CA -0.819 57.400 58.200 0.031 0.000 1.082 207 S CB 1.571 64.835 63.200 0.105 0.000 1.019 207 S HN 0.167 nan 8.310 nan 0.000 0.492 208 V N 2.689 122.341 119.914 -0.437 0.000 3.306 208 V HA 0.396 4.516 4.120 -0.000 0.000 0.264 208 V C -0.004 175.698 176.094 -0.653 0.000 1.149 208 V CA 0.374 62.347 62.300 -0.546 0.000 1.143 208 V CB -1.111 30.366 31.823 -0.577 0.000 0.767 208 V HN 0.668 nan 8.190 nan 0.000 0.476 209 F N 2.713 122.475 119.950 -0.313 0.000 2.434 209 F HA 0.563 5.090 4.527 -0.000 0.000 0.358 209 F C 0.279 175.950 175.800 -0.215 0.000 1.136 209 F CA -1.046 56.763 58.000 -0.318 0.000 1.157 209 F CB -0.093 38.620 39.000 -0.478 0.000 1.167 209 F HN 0.144 nan 8.300 nan 0.000 0.539 210 D N 2.282 122.670 120.400 -0.020 0.000 2.217 210 D HA 0.389 5.029 4.640 -0.000 0.000 0.243 210 D C 0.336 176.645 176.300 0.015 0.000 1.054 210 D CA -0.654 53.338 54.000 -0.014 0.000 0.838 210 D CB 1.773 42.558 40.800 -0.024 0.000 1.162 210 D HN 0.269 nan 8.370 nan 0.000 0.472 211 V N 1.472 121.404 119.914 0.029 0.000 3.483 211 V HA 0.427 4.547 4.120 -0.000 0.000 0.301 211 V C 0.783 176.916 176.094 0.064 0.000 1.389 211 V CA -0.547 61.793 62.300 0.066 0.000 1.101 211 V CB -0.695 31.202 31.823 0.124 0.000 0.971 211 V HN 0.334 nan 8.190 nan 0.000 0.434 212 R N 1.945 122.470 120.500 0.042 0.000 2.458 212 R HA 0.462 4.802 4.340 -0.000 0.000 0.303 212 R C 1.483 177.806 176.300 0.038 0.000 1.013 212 R CA 1.365 57.487 56.100 0.036 0.000 1.026 212 R CB -0.043 30.270 30.300 0.023 0.000 0.948 212 R HN 0.885 nan 8.270 nan 0.000 0.417 213 G N 3.243 112.068 108.800 0.041 0.000 2.184 213 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.264 213 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.264 213 G C 0.139 175.066 174.900 0.046 0.000 0.975 213 G CA 0.212 45.335 45.100 0.039 0.000 0.642 213 G HN 0.517 nan 8.290 nan 0.000 0.536 214 L N 0.690 121.949 121.223 0.058 0.000 2.426 214 L HA 0.374 4.714 4.340 -0.000 0.000 0.271 214 L C 1.579 178.489 176.870 0.067 0.000 1.169 214 L CA 1.057 55.938 54.840 0.068 0.000 0.836 214 L CB 1.146 43.259 42.059 0.090 0.000 1.112 214 L HN 0.208 nan 8.230 nan 0.000 0.465 215 T N -0.415 114.174 114.554 0.059 0.000 2.964 215 T HA 0.107 4.457 4.350 -0.000 0.000 0.249 215 T C 0.193 174.924 174.700 0.051 0.000 1.000 215 T CA 0.235 62.366 62.100 0.051 0.000 0.992 215 T CB 0.456 69.348 68.868 0.039 0.000 1.087 215 T HN 0.733 nan 8.240 nan 0.000 0.489 216 S N 0.342 116.077 115.700 0.058 0.000 2.625 216 S HA 0.786 5.255 4.470 -0.000 0.000 0.271 216 S C -1.633 173.011 174.600 0.074 0.000 1.161 216 S CA -1.078 57.156 58.200 0.057 0.000 0.820 216 S CB 1.423 64.650 63.200 0.045 0.000 1.137 216 S HN 0.159 nan 8.310 nan 0.000 0.470 217 L N 0.717 121.985 121.223 0.075 0.000 2.319 217 L HA 0.660 5.000 4.340 -0.000 0.000 0.267 217 L C -2.456 174.457 176.870 0.071 0.000 1.011 217 L CA -2.363 52.531 54.840 0.090 0.000 0.818 217 L CB 1.322 43.457 42.059 0.126 0.000 1.316 217 L HN 0.498 nan 8.230 nan 0.000 0.432 218 P HA 0.114 nan 4.420 nan 0.000 0.271 218 P C -1.190 176.147 177.300 0.062 0.000 1.233 218 P CA -0.321 62.816 63.100 0.063 0.000 0.789 218 P CB 0.413 32.152 31.700 0.064 0.000 0.951 219 K N 0.707 121.142 120.400 0.059 0.000 2.248 219 K HA 0.452 4.772 4.320 -0.000 0.000 0.281 219 K C -1.082 175.554 176.600 0.060 0.000 1.054 219 K CA -0.481 55.841 56.287 0.058 0.000 0.903 219 K CB 0.751 33.285 32.500 0.058 0.000 1.077 219 K HN 0.115 nan 8.250 nan 0.000 0.474 220 V N 3.585 123.534 119.914 0.060 0.000 2.525 220 V HA 0.252 4.372 4.120 -0.000 0.000 0.299 220 V C -0.712 175.414 176.094 0.053 0.000 1.034 220 V CA -0.984 61.354 62.300 0.063 0.000 0.863 220 V CB 1.845 33.716 31.823 0.080 0.000 0.999 220 V HN 0.732 nan 8.190 nan 0.000 0.423 221 D N 3.362 123.787 120.400 0.042 0.000 2.340 221 D HA 0.676 5.316 4.640 -0.000 0.000 0.243 221 D C -0.617 175.704 176.300 0.034 0.000 0.988 221 D CA -0.289 53.727 54.000 0.027 0.000 0.959 221 D CB 2.785 43.586 40.800 0.001 0.000 1.226 221 D HN 0.346 nan 8.370 nan 0.000 0.509 222 I N 1.225 121.816 120.570 0.036 0.000 2.433 222 I HA 0.329 4.499 4.170 -0.000 0.000 0.292 222 I C -0.476 175.675 176.117 0.057 0.000 1.001 222 I CA -0.645 60.691 61.300 0.060 0.000 1.119 222 I CB 1.602 39.649 38.000 0.079 0.000 1.289 222 I HN 0.005 nan 8.210 nan 0.000 0.438 223 L N 5.742 127.010 121.223 0.074 0.000 2.346 223 L HA 0.461 4.801 4.340 -0.000 0.000 0.276 223 L C -0.855 176.157 176.870 0.237 0.000 1.006 223 L CA -0.877 54.017 54.840 0.089 0.000 0.817 223 L CB 1.842 43.822 42.059 -0.132 0.000 1.272 223 L HN 0.446 nan 8.230 nan 0.000 0.421 224 Y N 0.963 121.352 120.300 0.148 0.000 2.307 224 Y HA 0.525 5.075 4.550 -0.000 0.000 0.324 224 Y C 0.629 176.705 175.900 0.294 0.000 1.238 224 Y CA -0.212 57.998 58.100 0.184 0.000 1.280 224 Y CB 1.790 40.385 38.460 0.225 0.000 1.248 224 Y HN 0.519 nan 8.280 nan 0.000 0.508 225 G N 4.277 112.989 108.800 -0.146 0.000 2.417 225 G HA2 0.535 4.495 3.960 -0.000 0.000 0.320 225 G HA3 0.535 4.495 3.960 -0.000 0.000 0.320 225 G C -2.082 172.867 174.900 0.082 0.000 1.204 225 G CA -0.416 44.676 45.100 -0.013 0.000 0.923 225 G HN 0.663 nan 8.290 nan 0.000 0.466 226 Y N -1.398 118.949 120.300 0.078 0.000 2.750 226 Y HA 0.526 5.076 4.550 -0.000 0.000 0.335 226 Y C -0.162 175.784 175.900 0.077 0.000 1.252 226 Y CA -1.641 56.510 58.100 0.084 0.000 1.064 226 Y CB 0.540 39.104 38.460 0.173 0.000 1.321 226 Y HN 0.471 nan 8.280 nan 0.000 0.451 227 Q N 1.614 121.545 119.800 0.218 0.000 2.315 227 Q HA 0.080 4.420 4.340 -0.000 0.000 0.289 227 Q C -0.607 175.451 176.000 0.098 0.000 1.044 227 Q CA 1.344 57.214 55.803 0.112 0.000 0.920 227 Q CB 0.065 28.878 28.738 0.126 0.000 1.214 227 Q HN 0.762 nan 8.270 nan 0.000 0.392 228 D N 0.953 121.353 120.400 -0.000 0.000 3.012 228 D HA -0.141 4.499 4.640 -0.000 0.000 0.222 228 D C -0.647 175.578 176.300 -0.125 0.000 1.167 228 D CA 1.231 55.226 54.000 -0.008 0.000 0.854 228 D CB -0.929 39.922 40.800 0.085 0.000 1.107 228 D HN 0.736 nan 8.370 nan 0.000 0.421 229 D N 0.639 120.792 120.400 -0.413 0.000 2.488 229 D HA 0.118 4.757 4.640 -0.000 0.000 0.238 229 D C -2.135 173.999 176.300 -0.278 0.000 1.138 229 D CA -0.818 52.782 54.000 -0.666 0.000 0.873 229 D CB 0.254 40.581 40.800 -0.787 0.000 1.183 229 D HN 0.119 nan 8.370 nan 0.000 0.458 230 P HA 0.074 nan 4.420 nan 0.000 0.276 230 P C 0.228 177.369 177.300 -0.266 0.000 1.235 230 P CA -0.248 62.618 63.100 -0.391 0.000 0.772 230 P CB 1.238 32.357 31.700 -0.968 0.000 0.871 231 E N 3.251 123.372 120.200 -0.130 0.000 2.358 231 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 231 E C 1.106 177.785 176.600 0.133 0.000 1.010 231 E CA 0.617 57.032 56.400 0.025 0.000 0.856 231 E CB -0.351 29.340 29.700 -0.015 0.000 0.795 231 E HN 0.542 nan 8.360 nan 0.000 0.504 232 Y N -0.717 119.665 120.300 0.137 0.000 2.439 232 Y HA 0.031 4.581 4.550 0.000 0.000 0.292 232 Y C 1.716 177.685 175.900 0.115 0.000 1.130 232 Y CA 0.383 58.551 58.100 0.114 0.000 1.254 232 Y CB -0.555 37.952 38.460 0.079 0.000 1.000 232 Y HN -0.041 nan 8.280 nan 0.000 0.554 233 L N -0.943 120.282 121.223 0.003 0.000 2.201 233 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 233 L C 1.927 178.766 176.870 -0.052 0.000 1.105 233 L CA 1.201 56.049 54.840 0.012 0.000 0.775 233 L CB -0.641 41.336 42.059 -0.136 0.000 0.913 233 L HN 0.229 nan 8.230 nan 0.000 0.440 234 Y N 0.388 120.696 120.300 0.013 0.000 2.163 234 Y HA -0.242 4.308 4.550 -0.000 0.000 0.288 234 Y C 2.506 178.440 175.900 0.056 0.000 1.136 234 Y CA 1.279 59.390 58.100 0.018 0.000 1.147 234 Y CB -0.374 38.072 38.460 -0.024 0.000 0.987 234 Y HN 0.211 nan 8.280 nan 0.000 0.509 235 D N -0.096 120.445 120.400 0.235 0.000 2.092 235 D HA -0.227 4.413 4.640 -0.000 0.000 0.193 235 D C 2.302 178.703 176.300 0.169 0.000 0.994 235 D CA 1.595 55.701 54.000 0.177 0.000 0.828 235 D CB -0.732 40.172 40.800 0.173 0.000 0.963 235 D HN 0.340 nan 8.370 nan 0.000 0.450 236 A N 1.277 124.211 122.820 0.189 0.000 1.883 236 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 236 A C 2.367 180.091 177.584 0.234 0.000 1.186 236 A CA 2.739 54.908 52.037 0.221 0.000 0.624 236 A CB -0.880 18.224 19.000 0.172 0.000 0.822 236 A HN 0.263 nan 8.150 nan 0.000 0.444 237 A N -0.071 122.816 122.820 0.113 0.000 1.877 237 A HA -0.111 4.208 4.320 -0.000 0.000 0.216 237 A C 2.142 179.803 177.584 0.129 0.000 1.186 237 A CA 1.603 53.690 52.037 0.083 0.000 0.620 237 A CB -0.686 18.310 19.000 -0.006 0.000 0.822 237 A HN 0.518 nan 8.150 nan 0.000 0.443 238 I N -0.565 120.077 120.570 0.121 0.000 2.163 238 I HA -0.345 3.825 4.170 -0.000 0.000 0.243 238 I C 2.679 178.851 176.117 0.091 0.000 1.085 238 I CA 1.791 63.151 61.300 0.101 0.000 1.347 238 I CB -0.533 37.525 38.000 0.096 0.000 1.044 238 I HN 0.425 nan 8.210 nan 0.000 0.408 239 Q N -0.410 119.451 119.800 0.101 0.000 2.364 239 Q HA -0.197 4.143 4.340 -0.000 0.000 0.209 239 Q C 1.101 177.061 176.000 -0.066 0.000 0.977 239 Q CA 1.079 56.896 55.803 0.022 0.000 0.885 239 Q CB -0.092 28.654 28.738 0.013 0.000 0.941 239 Q HN 0.612 nan 8.270 nan 0.000 0.464 240 H N -1.425 117.665 119.070 0.033 0.000 2.520 240 H HA 0.245 4.801 4.556 -0.000 0.000 0.284 240 H C 0.618 175.962 175.328 0.028 0.000 1.037 240 H CA 0.404 56.468 56.048 0.028 0.000 1.168 240 H CB 0.688 30.466 29.762 0.027 0.000 1.497 240 H HN 0.301 nan 8.280 nan 0.000 0.547 241 G N 1.304 110.162 108.800 0.097 0.000 2.295 241 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.287 241 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.287 241 G C 0.363 175.309 174.900 0.076 0.000 1.055 241 G CA 0.300 45.442 45.100 0.070 0.000 0.922 241 G HN 0.489 nan 8.290 nan 0.000 0.503 242 V N -2.687 117.277 119.914 0.084 0.000 2.655 242 V HA 0.536 4.656 4.120 -0.000 0.000 0.300 242 V C 1.385 177.516 176.094 0.062 0.000 1.044 242 V CA -0.103 62.239 62.300 0.070 0.000 1.095 242 V CB 1.357 33.217 31.823 0.062 0.000 0.952 242 V HN 0.098 nan 8.190 nan 0.000 0.485 243 K N 3.205 123.640 120.400 0.059 0.000 2.365 243 K HA 0.299 4.619 4.320 -0.000 0.000 0.197 243 K C 0.700 177.335 176.600 0.058 0.000 1.042 243 K CA 1.030 57.351 56.287 0.056 0.000 0.987 243 K CB 0.403 32.938 32.500 0.057 0.000 0.779 243 K HN 1.047 nan 8.250 nan 0.000 0.484 244 G N 0.264 109.101 108.800 0.062 0.000 2.733 244 G HA2 0.606 4.565 3.960 -0.000 0.000 0.297 244 G HA3 0.606 4.565 3.960 -0.000 0.000 0.297 244 G C -1.408 173.530 174.900 0.062 0.000 1.422 244 G CA -0.622 44.516 45.100 0.063 0.000 0.942 244 G HN -0.005 nan 8.290 nan 0.000 0.510 245 I N 1.520 122.128 120.570 0.064 0.000 2.439 245 I HA 0.298 4.468 4.170 -0.000 0.000 0.285 245 I C -0.367 175.802 176.117 0.086 0.000 1.021 245 I CA -0.970 60.368 61.300 0.064 0.000 1.091 245 I CB 2.207 40.244 38.000 0.063 0.000 1.242 245 I HN 0.117 nan 8.210 nan 0.000 0.439 246 V N 6.733 126.704 119.914 0.095 0.000 2.465 246 V HA 0.146 4.266 4.120 -0.000 0.000 0.279 246 V C -0.735 175.456 176.094 0.162 0.000 1.045 246 V CA -0.457 61.912 62.300 0.115 0.000 0.938 246 V CB 1.293 33.186 31.823 0.116 0.000 0.986 246 V HN 0.469 nan 8.190 nan 0.000 0.467 247 Y N 4.978 125.294 120.300 0.026 0.000 2.417 247 Y HA 0.624 5.174 4.550 -0.000 0.000 0.336 247 Y C 0.470 176.370 175.900 -0.001 0.000 0.961 247 Y CA -1.463 56.653 58.100 0.027 0.000 1.215 247 Y CB 0.940 39.431 38.460 0.052 0.000 1.120 247 Y HN 0.667 nan 8.280 nan 0.000 0.499 248 A N 5.957 128.591 122.820 -0.310 0.000 2.981 248 A HA 0.437 4.757 4.320 -0.000 0.000 0.280 248 A C 0.972 178.013 177.584 -0.904 0.000 1.743 248 A CA 0.279 52.064 52.037 -0.420 0.000 1.430 248 A CB -1.327 17.559 19.000 -0.191 0.000 1.085 248 A HN 1.001 nan 8.150 nan 0.000 0.597 249 G N 0.985 109.101 108.800 -1.139 0.000 2.667 249 G HA2 0.401 4.361 3.960 -0.000 0.000 0.250 249 G HA3 0.401 4.361 3.960 -0.000 0.000 0.250 249 G C 0.249 174.828 174.900 -0.535 0.000 1.212 249 G CA -0.651 43.718 45.100 -1.218 0.000 0.874 249 G HN 0.625 nan 8.290 nan 0.000 0.561 250 M N 1.276 120.698 119.600 -0.297 0.000 2.217 250 M HA 0.359 4.839 4.480 -0.000 0.000 0.354 250 M C 1.396 177.642 176.300 -0.089 0.000 1.225 250 M CA 0.926 56.138 55.300 -0.147 0.000 1.137 250 M CB 0.822 33.396 32.600 -0.044 0.000 1.576 250 M HN 1.042 nan 8.290 nan 0.000 0.461 251 G N 2.344 111.099 108.800 -0.074 0.000 2.651 251 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.315 251 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.315 251 G C 0.161 175.033 174.900 -0.045 0.000 1.258 251 G CA 0.176 45.250 45.100 -0.044 0.000 1.002 251 G HN 1.079 nan 8.290 nan 0.000 0.551 252 A N 0.752 123.561 122.820 -0.019 0.000 3.091 252 A HA 0.642 4.962 4.320 -0.000 0.000 0.264 252 A C 1.887 179.478 177.584 0.011 0.000 1.673 252 A CA 1.314 53.347 52.037 -0.007 0.000 1.362 252 A CB -1.195 17.808 19.000 0.005 0.000 1.137 252 A HN 2.802 nan 8.150 nan 0.000 0.617 253 G N 0.617 109.412 108.800 -0.008 0.000 2.203 253 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.263 253 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.263 253 G C 0.463 175.475 174.900 0.187 0.000 1.012 253 G CA 0.498 45.636 45.100 0.063 0.000 0.749 253 G HN 0.832 nan 8.290 nan 0.000 0.512 254 S N -0.984 114.785 115.700 0.114 0.000 2.560 254 S HA 0.420 4.890 4.470 -0.000 0.000 0.284 254 S C 0.581 175.314 174.600 0.221 0.000 1.327 254 S CA 0.264 58.534 58.200 0.116 0.000 1.055 254 S CB 1.751 64.981 63.200 0.051 0.000 0.868 254 S HN 0.900 nan 8.310 nan 0.000 0.506 255 V N 2.661 122.624 119.914 0.081 0.000 2.540 255 V HA 0.513 4.633 4.120 -0.000 0.000 0.302 255 V C 0.352 176.408 176.094 -0.064 0.000 1.035 255 V CA -1.032 61.245 62.300 -0.039 0.000 0.873 255 V CB 1.635 33.327 31.823 -0.219 0.000 0.992 255 V HN 0.967 nan 8.190 nan 0.000 0.428 256 S N 2.908 118.561 115.700 -0.079 0.000 2.624 256 S HA 0.311 4.781 4.470 -0.000 0.000 0.263 256 S C 1.460 175.986 174.600 -0.123 0.000 1.287 256 S CA -0.015 58.136 58.200 -0.082 0.000 0.990 256 S CB 1.483 64.635 63.200 -0.080 0.000 0.950 256 S HN 1.343 nan 8.310 nan 0.000 0.561 257 V N -0.140 119.715 119.914 -0.098 0.000 2.332 257 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 257 V C 2.517 178.527 176.094 -0.141 0.000 1.055 257 V CA 1.824 64.061 62.300 -0.105 0.000 1.038 257 V CB -1.352 30.428 31.823 -0.072 0.000 0.651 257 V HN 0.861 nan 8.190 nan 0.000 0.450 258 R N 1.284 121.701 120.500 -0.138 0.000 2.070 258 R HA -0.015 4.325 4.340 -0.000 0.000 0.233 258 R C 2.656 178.786 176.300 -0.283 0.000 1.137 258 R CA 1.771 57.775 56.100 -0.160 0.000 0.945 258 R CB -1.192 29.036 30.300 -0.121 0.000 0.845 258 R HN 0.619 nan 8.270 nan 0.000 0.430 259 G N 1.012 109.619 108.800 -0.320 0.000 2.450 259 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.220 259 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.220 259 G C 1.434 175.939 174.900 -0.657 0.000 1.130 259 G CA 0.649 45.406 45.100 -0.573 0.000 0.760 259 G HN 0.183 nan 8.290 nan 0.000 0.557 260 I N 1.120 121.450 120.570 -0.400 0.000 2.252 260 I HA -0.113 4.057 4.170 -0.000 0.000 0.245 260 I C 3.248 179.184 176.117 -0.302 0.000 1.102 260 I CA 0.882 61.990 61.300 -0.320 0.000 1.385 260 I CB -0.230 37.649 38.000 -0.202 0.000 1.064 260 I HN 0.232 nan 8.210 nan 0.000 0.414 261 A N 1.017 123.676 122.820 -0.268 0.000 1.972 261 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 261 A C 2.411 179.839 177.584 -0.260 0.000 1.169 261 A CA 1.801 53.715 52.037 -0.205 0.000 0.635 261 A CB -1.282 17.631 19.000 -0.145 0.000 0.810 261 A HN 0.464 nan 8.150 nan 0.000 0.446 262 G N -0.715 107.801 108.800 -0.472 0.000 2.408 262 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.217 262 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.217 262 G C 1.618 176.226 174.900 -0.487 0.000 1.150 262 G CA 1.103 45.837 45.100 -0.610 0.000 0.776 262 G HN 0.483 nan 8.290 nan 0.000 0.542 263 M N -0.224 119.047 119.600 -0.549 0.000 2.160 263 M HA 0.083 4.563 4.480 -0.000 0.000 0.264 263 M C 2.779 178.999 176.300 -0.134 0.000 1.073 263 M CA 0.712 55.863 55.300 -0.250 0.000 1.142 263 M CB -0.227 32.216 32.600 -0.263 0.000 1.358 263 M HN -0.012 nan 8.290 nan 0.000 0.422 264 R N 0.890 121.299 120.500 -0.152 0.000 2.096 264 R HA -0.155 4.185 4.340 -0.000 0.000 0.240 264 R C 2.063 178.327 176.300 -0.060 0.000 1.139 264 R CA 1.570 57.614 56.100 -0.093 0.000 0.952 264 R CB -0.813 29.431 30.300 -0.093 0.000 0.854 264 R HN 0.338 nan 8.270 nan 0.000 0.436 265 K N 0.223 120.585 120.400 -0.064 0.000 2.032 265 K HA -0.101 4.219 4.320 -0.000 0.000 0.209 265 K C 2.050 178.654 176.600 0.008 0.000 1.048 265 K CA 1.702 57.976 56.287 -0.021 0.000 0.927 265 K CB -0.225 32.269 32.500 -0.009 0.000 0.712 265 K HN 0.211 nan 8.250 nan 0.000 0.441 266 A N 0.469 123.302 122.820 0.023 0.000 1.930 266 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 266 A C 2.046 179.646 177.584 0.027 0.000 1.175 266 A CA 1.205 53.273 52.037 0.052 0.000 0.627 266 A CB -0.575 18.486 19.000 0.103 0.000 0.815 266 A HN 0.257 nan 8.150 nan 0.000 0.443 267 L N -0.517 120.708 121.223 0.004 0.000 2.131 267 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 267 L C 2.446 179.316 176.870 -0.000 0.000 1.092 267 L CA 1.472 56.311 54.840 -0.003 0.000 0.759 267 L CB -0.555 41.493 42.059 -0.020 0.000 0.903 267 L HN 0.481 nan 8.230 nan 0.000 0.435 268 E N -0.085 120.114 120.200 -0.002 0.000 2.150 268 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 268 E C 1.414 178.019 176.600 0.008 0.000 0.985 268 E CA 0.623 57.023 56.400 0.000 0.000 0.814 268 E CB 0.078 29.777 29.700 -0.002 0.000 0.752 268 E HN 0.267 nan 8.360 nan 0.000 0.466 269 K N -0.041 120.368 120.400 0.015 0.000 2.476 269 K HA 0.075 4.395 4.320 -0.000 0.000 0.196 269 K C 0.804 177.417 176.600 0.022 0.000 1.025 269 K CA 0.567 56.867 56.287 0.020 0.000 1.138 269 K CB 0.745 33.263 32.500 0.029 0.000 0.860 269 K HN 0.278 nan 8.250 nan 0.000 0.515 270 G N 1.175 109.986 108.800 0.018 0.000 2.153 270 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.252 270 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.252 270 G C 0.209 175.124 174.900 0.026 0.000 0.994 270 G CA 0.208 45.320 45.100 0.020 0.000 0.698 270 G HN 0.166 nan 8.290 nan 0.000 0.521 271 V N 0.532 120.465 119.914 0.031 0.000 2.583 271 V HA 0.423 4.543 4.120 -0.000 0.000 0.287 271 V C 1.030 177.143 176.094 0.032 0.000 1.051 271 V CA -0.520 61.804 62.300 0.040 0.000 1.010 271 V CB 1.816 33.671 31.823 0.054 0.000 0.988 271 V HN 0.210 nan 8.190 nan 0.000 0.478 272 V N 6.205 126.139 119.914 0.035 0.000 2.432 272 V HA 0.226 4.346 4.120 -0.000 0.000 0.271 272 V C 0.062 176.169 176.094 0.021 0.000 1.046 272 V CA -0.275 62.038 62.300 0.021 0.000 0.945 272 V CB 1.466 33.307 31.823 0.029 0.000 0.992 272 V HN 0.602 nan 8.190 nan 0.000 0.471 273 V N 6.964 126.880 119.914 0.004 0.000 2.350 273 V HA 0.425 4.545 4.120 -0.000 0.000 0.276 273 V C 0.033 176.110 176.094 -0.029 0.000 1.028 273 V CA -0.447 61.860 62.300 0.012 0.000 0.860 273 V CB 1.332 33.159 31.823 0.007 0.000 0.990 273 V HN 0.847 nan 8.190 nan 0.000 0.453 274 M N 6.611 126.199 119.600 -0.019 0.000 2.072 274 M HA 0.483 4.963 4.480 -0.000 0.000 0.331 274 M C -0.340 175.965 176.300 0.008 0.000 1.004 274 M CA -0.395 54.845 55.300 -0.099 0.000 0.952 274 M CB 0.907 33.397 32.600 -0.184 0.000 1.511 274 M HN 0.492 nan 8.290 nan 0.000 0.422 275 R N 2.945 123.450 120.500 0.008 0.000 2.196 275 R HA 0.459 4.799 4.340 -0.000 0.000 0.340 275 R C -0.169 176.159 176.300 0.045 0.000 1.043 275 R CA -0.256 55.917 56.100 0.123 0.000 0.883 275 R CB 1.009 31.398 30.300 0.149 0.000 1.078 275 R HN 0.847 nan 8.270 nan 0.000 0.462 276 S N 1.371 117.085 115.700 0.024 0.000 2.694 276 S HA 0.492 4.961 4.470 -0.000 0.000 0.286 276 S C -0.307 174.232 174.600 -0.102 0.000 1.080 276 S CA -0.407 57.784 58.200 -0.015 0.000 0.953 276 S CB 1.810 65.018 63.200 0.014 0.000 1.313 276 S HN 0.496 nan 8.310 nan 0.000 0.555 277 T N -0.716 113.774 114.554 -0.107 0.000 2.896 277 T HA 0.491 4.841 4.350 -0.000 0.000 0.297 277 T C 0.292 174.889 174.700 -0.170 0.000 1.108 277 T CA -0.632 61.371 62.100 -0.163 0.000 1.004 277 T CB 1.353 70.166 68.868 -0.090 0.000 1.159 277 T HN 0.722 nan 8.240 nan 0.000 0.499 278 R N 0.830 121.188 120.500 -0.237 0.000 2.334 278 R HA 0.147 4.487 4.340 -0.000 0.000 0.212 278 R C 1.700 177.964 176.300 -0.061 0.000 0.897 278 R CA 0.962 56.945 56.100 -0.194 0.000 1.056 278 R CB -0.766 29.229 30.300 -0.510 0.000 1.046 278 R HN 0.665 nan 8.270 nan 0.000 0.513 279 T N -2.468 112.044 114.554 -0.070 0.000 2.720 279 T HA 0.005 4.355 4.350 -0.000 0.000 0.268 279 T C 1.755 176.446 174.700 -0.015 0.000 1.037 279 T CA 1.587 63.668 62.100 -0.033 0.000 1.144 279 T CB -0.265 68.581 68.868 -0.038 0.000 0.864 279 T HN 0.525 nan 8.240 nan 0.000 0.444 280 G N 1.094 109.884 108.800 -0.016 0.000 2.380 280 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.197 280 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.197 280 G C -0.043 174.845 174.900 -0.019 0.000 1.001 280 G CA -0.030 45.064 45.100 -0.009 0.000 0.668 280 G HN 0.736 nan 8.290 nan 0.000 0.483 281 N N -0.113 118.570 118.700 -0.028 0.000 2.732 281 N HA 0.572 5.312 4.740 -0.000 0.000 0.259 281 N C 0.078 175.567 175.510 -0.034 0.000 1.402 281 N CA 0.342 53.368 53.050 -0.039 0.000 0.829 281 N CB 2.060 40.516 38.487 -0.052 0.000 1.495 281 N HN 1.545 nan 8.380 nan 0.000 0.511 282 G N 0.103 108.880 108.800 -0.038 0.000 2.655 282 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.680 282 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.680 282 G C -1.376 173.524 174.900 -0.000 0.000 1.302 282 G CA -0.894 44.191 45.100 -0.024 0.000 0.872 282 G HN 0.383 nan 8.290 nan 0.000 0.540 283 I N 0.302 120.879 120.570 0.011 0.000 2.353 283 I HA 0.418 4.587 4.170 -0.000 0.000 0.293 283 I C 0.743 176.883 176.117 0.038 0.000 0.992 283 I CA -0.707 60.617 61.300 0.040 0.000 1.268 283 I CB 1.218 39.243 38.000 0.042 0.000 1.387 283 I HN 0.353 nan 8.210 nan 0.000 0.478 284 V N 9.163 129.110 119.914 0.054 0.000 2.318 284 V HA 0.254 4.374 4.120 -0.000 0.000 0.271 284 V C -1.808 174.327 176.094 0.068 0.000 1.030 284 V CA -1.368 60.958 62.300 0.044 0.000 0.844 284 V CB 1.215 33.059 31.823 0.036 0.000 1.015 284 V HN 0.620 nan 8.190 nan 0.000 0.460 285 P HA 0.347 nan 4.420 nan 0.000 0.274 285 P C -2.764 174.578 177.300 0.071 0.000 1.246 285 P CA -1.799 61.343 63.100 0.070 0.000 0.795 285 P CB 0.268 31.993 31.700 0.042 0.000 1.006 286 P HA 0.207 nan 4.420 nan 0.000 0.269 286 P C -0.624 176.700 177.300 0.040 0.000 1.215 286 P CA 0.729 63.873 63.100 0.073 0.000 0.780 286 P CB 0.222 31.972 31.700 0.084 0.000 0.898 287 D N 0.621 121.037 120.400 0.028 0.000 2.419 287 D HA 0.007 4.647 4.640 -0.000 0.000 0.219 287 D C 0.602 176.905 176.300 0.006 0.000 1.349 287 D CA -0.281 53.727 54.000 0.014 0.000 0.964 287 D CB 0.854 41.661 40.800 0.012 0.000 1.463 287 D HN 0.430 nan 8.370 nan 0.000 0.573 288 E N 1.907 122.109 120.200 0.003 0.000 2.347 288 E HA -0.092 4.258 4.350 -0.000 0.000 0.196 288 E C 0.602 177.195 176.600 -0.010 0.000 1.008 288 E CA 0.473 56.871 56.400 -0.003 0.000 0.852 288 E CB 0.279 29.978 29.700 -0.001 0.000 0.783 288 E HN 0.265 nan 8.360 nan 0.000 0.505 289 E N 0.716 120.909 120.200 -0.011 0.000 2.418 289 E HA 0.063 4.413 4.350 -0.000 0.000 0.197 289 E C 0.588 177.172 176.600 -0.026 0.000 1.026 289 E CA 0.491 56.880 56.400 -0.017 0.000 0.862 289 E CB 0.096 29.787 29.700 -0.015 0.000 0.799 289 E HN 0.377 nan 8.360 nan 0.000 0.518 290 L N 0.838 122.046 121.223 -0.025 0.000 2.319 290 L HA 0.395 4.735 4.340 -0.000 0.000 0.267 290 L C -2.267 174.577 176.870 -0.044 0.000 1.011 290 L CA -2.324 52.493 54.840 -0.039 0.000 0.818 290 L CB 1.441 43.483 42.059 -0.029 0.000 1.316 290 L HN -0.232 nan 8.230 nan 0.000 0.432 291 P HA 0.339 nan 4.420 nan 0.000 0.274 291 P C 0.085 177.351 177.300 -0.057 0.000 1.246 291 P CA 0.172 63.231 63.100 -0.068 0.000 0.795 291 P CB 0.685 32.325 31.700 -0.100 0.000 1.006 292 G N -0.586 108.184 108.800 -0.050 0.000 2.752 292 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.234 292 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.234 292 G C -0.878 173.990 174.900 -0.054 0.000 1.367 292 G CA -0.537 44.534 45.100 -0.048 0.000 0.879 292 G HN 0.559 nan 8.290 nan 0.000 0.563 293 L N -0.670 120.501 121.223 -0.087 0.000 2.376 293 L HA 0.801 5.141 4.340 -0.000 0.000 0.267 293 L C 0.956 177.744 176.870 -0.136 0.000 1.035 293 L CA -1.006 53.758 54.840 -0.127 0.000 0.800 293 L CB 1.543 43.475 42.059 -0.212 0.000 1.290 293 L HN 0.997 nan 8.230 nan 0.000 0.462 294 V N -2.436 117.389 119.914 -0.148 0.000 2.715 294 V HA 0.413 4.533 4.120 -0.000 0.000 0.310 294 V C 0.552 176.541 176.094 -0.174 0.000 1.054 294 V CA -0.295 61.946 62.300 -0.099 0.000 0.928 294 V CB 1.615 33.439 31.823 0.002 0.000 1.007 294 V HN 0.864 nan 8.190 nan 0.000 0.437 295 S N 0.356 116.012 115.700 -0.073 0.000 2.631 295 S HA 0.123 4.593 4.470 -0.000 0.000 0.217 295 S C 0.582 175.299 174.600 0.195 0.000 0.958 295 S CA 0.560 58.794 58.200 0.057 0.000 0.920 295 S CB -0.977 62.295 63.200 0.120 0.000 0.776 295 S HN 1.381 nan 8.310 nan 0.000 0.517 296 D N 1.917 122.402 120.400 0.143 0.000 3.955 296 D HA -0.280 4.360 4.640 -0.000 0.000 0.142 296 D C 0.734 177.125 176.300 0.152 0.000 0.877 296 D CA 2.493 56.623 54.000 0.216 0.000 1.100 296 D CB -1.383 39.591 40.800 0.289 0.000 0.533 296 D HN 0.583 nan 8.370 nan 0.000 0.546 297 S N -0.391 115.397 115.700 0.147 0.000 2.575 297 S HA 0.363 4.833 4.470 -0.000 0.000 0.237 297 S C 0.425 175.059 174.600 0.056 0.000 0.975 297 S CA -0.711 57.538 58.200 0.082 0.000 0.960 297 S CB 0.058 63.292 63.200 0.058 0.000 0.822 297 S HN 0.401 nan 8.310 nan 0.000 0.472 298 L N 4.171 125.457 121.223 0.104 0.000 2.367 298 L HA 0.355 4.695 4.340 -0.000 0.000 0.275 298 L C 0.425 177.352 176.870 0.095 0.000 1.129 298 L CA -0.207 54.675 54.840 0.069 0.000 0.839 298 L CB -0.072 42.110 42.059 0.205 0.000 1.133 298 L HN 0.499 nan 8.230 nan 0.000 0.453 299 N N 4.631 123.381 118.700 0.083 0.000 2.408 299 N HA 0.241 4.981 4.740 -0.000 0.000 0.260 299 N C -2.240 173.355 175.510 0.141 0.000 1.242 299 N CA -1.847 51.266 53.050 0.104 0.000 0.959 299 N CB -0.019 38.539 38.487 0.118 0.000 1.201 299 N HN 0.151 nan 8.380 nan 0.000 0.511 300 P HA -0.188 nan 4.420 nan 0.000 0.215 300 P C 1.139 178.509 177.300 0.116 0.000 1.163 300 P CA 2.875 66.036 63.100 0.102 0.000 0.894 300 P CB -0.162 31.582 31.700 0.074 0.000 0.791 301 A N -1.012 121.858 122.820 0.083 0.000 1.883 301 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 301 A C 2.022 179.616 177.584 0.017 0.000 1.186 301 A CA 2.114 54.165 52.037 0.023 0.000 0.624 301 A CB -1.937 17.032 19.000 -0.052 0.000 0.822 301 A HN 0.254 nan 8.150 nan 0.000 0.444 302 H N -0.615 118.482 119.070 0.044 0.000 2.357 302 H HA 0.092 4.648 4.556 0.000 0.000 0.301 302 H C 2.454 177.881 175.328 0.165 0.000 1.082 302 H CA 1.603 57.665 56.048 0.023 0.000 1.342 302 H CB -0.168 29.428 29.762 -0.275 0.000 1.389 302 H HN 0.520 nan 8.280 nan 0.000 0.511 303 A N 0.867 123.874 122.820 0.311 0.000 1.978 303 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 303 A C 2.260 180.069 177.584 0.374 0.000 1.170 303 A CA 1.827 54.130 52.037 0.444 0.000 0.636 303 A CB -0.530 18.717 19.000 0.410 0.000 0.810 303 A HN 0.415 nan 8.150 nan 0.000 0.448 304 R N -0.805 119.835 120.500 0.234 0.000 2.062 304 R HA -0.068 4.272 4.340 -0.000 0.000 0.229 304 R C 1.776 178.159 176.300 0.139 0.000 1.128 304 R CA 1.584 57.788 56.100 0.173 0.000 0.960 304 R CB -0.392 29.980 30.300 0.120 0.000 0.855 304 R HN 0.358 nan 8.270 nan 0.000 0.432 305 I N 0.988 121.641 120.570 0.137 0.000 2.226 305 I HA -0.236 3.933 4.170 -0.000 0.000 0.245 305 I C 2.128 178.186 176.117 -0.099 0.000 1.100 305 I CA 0.919 62.266 61.300 0.079 0.000 1.374 305 I CB -0.356 37.729 38.000 0.143 0.000 1.057 305 I HN 0.262 nan 8.210 nan 0.000 0.413 306 L N -0.465 120.712 121.223 -0.077 0.000 2.072 306 L HA -0.122 4.218 4.340 -0.000 0.000 0.205 306 L C 2.178 178.912 176.870 -0.227 0.000 1.079 306 L CA 1.554 56.165 54.840 -0.382 0.000 0.752 306 L CB -0.726 41.009 42.059 -0.541 0.000 0.906 306 L HN 0.204 nan 8.230 nan 0.000 0.436 307 L N -0.789 120.529 121.223 0.158 0.000 2.046 307 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 307 L C 2.327 179.259 176.870 0.104 0.000 1.077 307 L CA 1.931 56.949 54.840 0.298 0.000 0.747 307 L CB -0.503 41.750 42.059 0.324 0.000 0.896 307 L HN 0.318 nan 8.230 nan 0.000 0.432 308 M N -1.411 118.209 119.600 0.034 0.000 2.067 308 M HA -0.239 4.241 4.480 -0.000 0.000 0.260 308 M C 2.244 178.504 176.300 -0.066 0.000 1.069 308 M CA 1.877 57.186 55.300 0.014 0.000 1.117 308 M CB -0.527 32.100 32.600 0.044 0.000 1.334 308 M HN 0.252 nan 8.290 nan 0.000 0.407 309 L N -0.180 120.883 121.223 -0.267 0.000 2.131 309 L HA -0.174 4.165 4.340 -0.000 0.000 0.210 309 L C 2.820 179.516 176.870 -0.291 0.000 1.092 309 L CA 0.980 55.540 54.840 -0.465 0.000 0.759 309 L CB -0.842 40.577 42.059 -1.066 0.000 0.903 309 L HN 0.321 nan 8.230 nan 0.000 0.435 310 A N 0.215 122.922 122.820 -0.188 0.000 1.902 310 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 310 A C 2.182 179.940 177.584 0.289 0.000 1.181 310 A CA 1.378 53.602 52.037 0.311 0.000 0.623 310 A CB -0.715 18.559 19.000 0.457 0.000 0.818 310 A HN 0.380 nan 8.150 nan 0.000 0.443 311 L N 0.300 121.617 121.223 0.156 0.000 2.353 311 L HA -0.111 4.228 4.340 -0.000 0.000 0.220 311 L C 2.431 179.368 176.870 0.112 0.000 1.133 311 L CA 1.463 56.378 54.840 0.125 0.000 0.798 311 L CB -0.614 41.500 42.059 0.092 0.000 0.922 311 L HN 0.653 nan 8.230 nan 0.000 0.445 312 T N -4.034 110.585 114.554 0.108 0.000 3.194 312 T HA 0.071 4.421 4.350 -0.000 0.000 0.251 312 T C 1.592 176.365 174.700 0.122 0.000 1.132 312 T CA 0.039 62.196 62.100 0.095 0.000 1.028 312 T CB 0.085 68.996 68.868 0.072 0.000 0.976 312 T HN 0.315 nan 8.240 nan 0.000 0.535 313 R N -0.556 120.048 120.500 0.173 0.000 2.444 313 R HA 0.305 4.645 4.340 -0.000 0.000 0.201 313 R C 0.415 176.802 176.300 0.146 0.000 0.861 313 R CA 0.395 56.600 56.100 0.176 0.000 1.034 313 R CB 0.798 31.262 30.300 0.273 0.000 1.347 313 R HN 0.404 nan 8.270 nan 0.000 0.659 314 T N -1.555 113.090 114.554 0.152 0.000 2.770 314 T HA 0.197 4.547 4.350 -0.000 0.000 0.323 314 T C -0.751 173.994 174.700 0.074 0.000 1.683 314 T CA -0.448 61.704 62.100 0.087 0.000 1.024 314 T CB 1.754 70.652 68.868 0.049 0.000 1.557 314 T HN -0.064 nan 8.240 nan 0.000 0.494 315 S N 0.958 116.683 115.700 0.042 0.000 2.559 315 S HA 0.220 4.690 4.470 -0.000 0.000 0.226 315 S C 0.159 174.766 174.600 0.012 0.000 1.000 315 S CA -0.390 57.831 58.200 0.036 0.000 0.948 315 S CB 0.133 63.353 63.200 0.033 0.000 0.870 315 S HN 0.741 nan 8.310 nan 0.000 0.497 316 D N 3.848 124.245 120.400 -0.004 0.000 2.412 316 D HA 0.023 4.663 4.640 -0.000 0.000 0.257 316 D C -1.340 174.939 176.300 -0.036 0.000 1.217 316 D CA -1.247 52.740 54.000 -0.022 0.000 0.897 316 D CB 1.314 42.094 40.800 -0.034 0.000 1.132 316 D HN 0.093 nan 8.370 nan 0.000 0.493 317 P HA -0.181 nan 4.420 nan 0.000 0.216 317 P C 1.012 178.290 177.300 -0.037 0.000 1.150 317 P CA 1.149 64.231 63.100 -0.029 0.000 0.843 317 P CB 0.422 32.109 31.700 -0.021 0.000 0.787 318 K N -0.493 119.886 120.400 -0.035 0.000 2.103 318 K HA -0.006 4.314 4.320 -0.000 0.000 0.204 318 K C 2.139 178.704 176.600 -0.060 0.000 1.052 318 K CA 0.773 57.044 56.287 -0.027 0.000 0.945 318 K CB -0.359 32.133 32.500 -0.013 0.000 0.722 318 K HN -0.003 nan 8.250 nan 0.000 0.443 319 V N 1.731 121.570 119.914 -0.125 0.000 2.453 319 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 319 V C 2.088 177.894 176.094 -0.480 0.000 1.048 319 V CA 1.398 63.532 62.300 -0.278 0.000 1.049 319 V CB -0.299 31.334 31.823 -0.316 0.000 0.672 319 V HN 0.269 nan 8.190 nan 0.000 0.457 320 I N -0.131 120.271 120.570 -0.281 0.000 2.252 320 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 320 I C 2.634 178.838 176.117 0.144 0.000 1.102 320 I CA 1.557 62.812 61.300 -0.075 0.000 1.385 320 I CB -0.389 37.649 38.000 0.064 0.000 1.064 320 I HN 0.343 nan 8.210 nan 0.000 0.414 321 Q N 1.520 121.340 119.800 0.033 0.000 2.096 321 Q HA -0.283 4.057 4.340 -0.000 0.000 0.204 321 Q C 1.922 178.002 176.000 0.134 0.000 0.982 321 Q CA 2.063 57.885 55.803 0.031 0.000 0.850 321 Q CB -0.209 28.532 28.738 0.005 0.000 0.901 321 Q HN 0.426 nan 8.270 nan 0.000 0.422 322 E N -1.212 119.080 120.200 0.153 0.000 2.153 322 E HA -0.184 4.165 4.350 -0.000 0.000 0.194 322 E C 1.406 178.256 176.600 0.416 0.000 0.988 322 E CA 1.196 57.748 56.400 0.253 0.000 0.811 322 E CB -0.393 29.396 29.700 0.149 0.000 0.746 322 E HN 0.475 nan 8.360 nan 0.000 0.466 323 Y N -0.379 120.119 120.300 0.332 0.000 2.145 323 Y HA -0.129 4.420 4.550 -0.000 0.000 0.286 323 Y C 1.976 178.106 175.900 0.383 0.000 1.145 323 Y CA 0.957 59.316 58.100 0.432 0.000 1.148 323 Y CB -1.056 37.602 38.460 0.329 0.000 0.981 323 Y HN 0.125 nan 8.280 nan 0.000 0.507 324 F N -0.982 119.168 119.950 0.334 0.000 2.494 324 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 324 F C 2.004 177.866 175.800 0.103 0.000 1.106 324 F CA 1.230 59.326 58.000 0.160 0.000 1.452 324 F CB -0.209 38.781 39.000 -0.016 0.000 1.085 324 F HN 0.194 nan 8.300 nan 0.000 0.569 325 H N -1.846 117.445 119.070 0.368 0.000 2.586 325 H HA 0.188 4.744 4.556 0.000 0.000 0.273 325 H C 1.840 177.276 175.328 0.179 0.000 0.997 325 H CA 1.319 57.509 56.048 0.237 0.000 1.177 325 H CB 0.059 29.930 29.762 0.183 0.000 1.471 325 H HN 0.260 nan 8.280 nan 0.000 0.538 326 T N -3.856 110.881 114.554 0.305 0.000 3.041 326 T HA 0.165 4.515 4.350 -0.000 0.000 0.276 326 T C 0.195 174.859 174.700 -0.061 0.000 0.948 326 T CA -0.236 61.929 62.100 0.109 0.000 0.885 326 T CB 0.214 69.116 68.868 0.057 0.000 1.175 326 T HN -0.092 nan 8.240 nan 0.000 0.529 327 Y N 0.000 120.390 120.300 0.150 0.000 2.660 327 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 327 Y CA 0.000 58.185 58.100 0.142 0.000 1.940 327 Y CB 0.000 38.523 38.460 0.104 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758