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 2xq9_1_E DATA FIRST_RESID 7 DATA SEQUENCE PPPIADEPLT VNTGIYLIEC YSLDDKAETF KVNAFLSLSW KDRRLAFDPV DATA SEQUENCE RSGVRVKTYE PEAIWIPEIR FVNVENARDA DVVDISVSPD GTVQYLERFS DATA SEQUENCE ARVLSPLDFR RYPFDSQTLH IYLIVRSVDT RNIVLAVDLE KVGKNDDVFL DATA SEQUENCE TGWDIESFTA VVKPANFALE DRLESKLDYQ LRISRQYFSY IPNIILPMLF DATA SEQUENCE ILFISWTAFW STSYDANVTL VVSTLIAHIA FNILVETNLP KTPYMTYTGA DATA SEQUENCE IIFMIYLFYF VAVIEVTVQH YLKVESQPAR AASITRASRI AFPVVFLLAN DATA SEQUENCE IILAFLFFGF 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.205 177.300 -0.159 0.000 1.155 7 P CA 0.000 63.142 63.100 0.070 0.000 0.800 7 P CB 0.000 31.754 31.700 0.090 0.000 0.726 8 P HA 0.217 nan 4.420 nan 0.000 0.274 8 P C -2.399 174.352 177.300 -0.915 0.000 1.231 8 P CA -1.539 60.640 63.100 -1.535 0.000 0.790 8 P CB -0.286 30.836 31.700 -0.964 0.000 0.951 9 P HA 0.209 nan 4.420 nan 0.000 0.276 9 P C 0.058 177.161 177.300 -0.329 0.000 1.264 9 P CA -0.111 62.724 63.100 -0.441 0.000 0.769 9 P CB 0.042 31.578 31.700 -0.273 0.000 0.840 10 I N 2.800 123.242 120.570 -0.213 0.000 2.800 10 I HA 0.033 4.211 4.170 0.013 0.000 0.309 10 I C 1.507 177.559 176.117 -0.108 0.000 1.182 10 I CA -0.102 61.107 61.300 -0.152 0.000 1.794 10 I CB -0.760 37.176 38.000 -0.106 0.000 1.548 10 I HN 0.333 nan 8.210 nan 0.000 0.850 11 A N 4.556 127.308 122.820 -0.113 0.000 2.261 11 A HA 0.131 4.459 4.320 0.013 0.000 0.275 11 A C 1.022 178.576 177.584 -0.050 0.000 1.246 11 A CA 0.094 52.092 52.037 -0.066 0.000 0.810 11 A CB 0.226 19.190 19.000 -0.060 0.000 1.168 11 A HN 0.638 nan 8.150 nan 0.000 0.506 12 D N -1.667 118.714 120.400 -0.032 0.000 2.479 12 D HA 0.216 4.864 4.640 0.013 0.000 0.216 12 D C 0.188 176.475 176.300 -0.023 0.000 1.110 12 D CA 0.385 54.369 54.000 -0.026 0.000 0.841 12 D CB 0.629 41.418 40.800 -0.018 0.000 1.040 12 D HN 0.455 nan 8.370 nan 0.000 0.505 13 E N -0.432 119.756 120.200 -0.022 0.000 2.350 13 E HA 0.370 4.728 4.350 0.013 0.000 0.243 13 E C -2.600 173.989 176.600 -0.019 0.000 0.959 13 E CA -1.693 54.696 56.400 -0.018 0.000 0.883 13 E CB 0.155 29.849 29.700 -0.010 0.000 1.820 13 E HN -0.283 nan 8.360 nan 0.000 0.441 14 P HA 0.008 nan 4.420 nan 0.000 0.260 14 P C -0.356 176.946 177.300 0.003 0.000 1.185 14 P CA 0.075 63.171 63.100 -0.007 0.000 0.763 14 P CB 0.017 31.717 31.700 -0.000 0.000 0.776 15 L N 4.859 126.082 121.223 -0.001 0.000 2.385 15 L HA 0.194 4.542 4.340 0.013 0.000 0.281 15 L C 0.182 177.085 176.870 0.055 0.000 1.106 15 L CA 0.646 55.500 54.840 0.023 0.000 0.856 15 L CB -0.136 41.918 42.059 -0.007 0.000 1.186 15 L HN 0.203 nan 8.230 nan 0.000 0.453 16 T N 4.720 119.320 114.554 0.076 0.000 2.832 16 T HA 0.427 4.785 4.350 0.013 0.000 0.296 16 T C -0.447 174.340 174.700 0.144 0.000 0.968 16 T CA -0.206 61.946 62.100 0.088 0.000 1.107 16 T CB 0.452 69.364 68.868 0.074 0.000 0.916 16 T HN 0.417 nan 8.240 nan 0.000 0.517 17 V N 6.359 126.351 119.914 0.129 0.000 2.448 17 V HA 0.387 4.515 4.120 0.013 0.000 0.295 17 V C 0.009 176.195 176.094 0.153 0.000 1.025 17 V CA -1.060 61.347 62.300 0.177 0.000 0.859 17 V CB 1.765 33.645 31.823 0.095 0.000 0.988 17 V HN 0.783 nan 8.190 nan 0.000 0.431 18 N N 3.555 122.370 118.700 0.191 0.000 2.527 18 N HA 0.283 5.031 4.740 0.013 0.000 0.236 18 N C 0.248 175.856 175.510 0.163 0.000 0.999 18 N CA -0.160 52.981 53.050 0.152 0.000 0.935 18 N CB 1.836 40.402 38.487 0.132 0.000 1.132 18 N HN 0.837 nan 8.380 nan 0.000 0.511 19 T N -1.035 113.613 114.554 0.157 0.000 2.824 19 T HA 0.765 5.123 4.350 0.013 0.000 0.277 19 T C 0.621 175.458 174.700 0.228 0.000 0.975 19 T CA -0.817 61.389 62.100 0.177 0.000 0.966 19 T CB 1.803 70.780 68.868 0.182 0.000 1.054 19 T HN 0.416 nan 8.240 nan 0.000 0.533 20 G N 0.376 109.309 108.800 0.221 0.000 2.174 20 G HA2 0.446 4.414 3.960 0.013 0.000 0.312 20 G HA3 0.446 4.414 3.960 0.013 0.000 0.312 20 G C -1.250 173.768 174.900 0.197 0.000 1.663 20 G CA -0.993 44.264 45.100 0.262 0.000 0.920 20 G HN 0.862 nan 8.290 nan 0.000 0.664 21 I N 1.695 122.355 120.570 0.150 0.000 2.377 21 I HA 0.394 4.572 4.170 0.013 0.000 0.293 21 I C -0.888 175.542 176.117 0.521 0.000 0.987 21 I CA -1.062 60.408 61.300 0.283 0.000 1.185 21 I CB 2.138 40.209 38.000 0.118 0.000 1.341 21 I HN 0.560 nan 8.210 nan 0.000 0.455 22 Y N 7.070 127.601 120.300 0.384 0.000 2.686 22 Y HA 0.456 5.014 4.550 0.013 0.000 0.331 22 Y C -0.331 175.631 175.900 0.104 0.000 0.996 22 Y CA -0.727 57.549 58.100 0.293 0.000 1.293 22 Y CB 0.650 39.315 38.460 0.341 0.000 1.092 22 Y HN 0.393 nan 8.280 nan 0.000 0.524 23 L N 6.982 128.071 121.223 -0.225 0.000 2.628 23 L HA -0.083 4.265 4.340 0.013 0.000 0.274 23 L C 0.699 177.369 176.870 -0.334 0.000 1.209 23 L CA 0.913 55.555 54.840 -0.331 0.000 0.930 23 L CB 0.295 42.064 42.059 -0.484 0.000 1.183 23 L HN 0.764 nan 8.230 nan 0.000 0.492 24 I N 0.419 120.866 120.570 -0.205 0.000 3.443 24 I HA 0.154 4.332 4.170 0.013 0.000 0.277 24 I C 0.635 176.686 176.117 -0.111 0.000 1.169 24 I CA 0.373 61.587 61.300 -0.145 0.000 1.419 24 I CB 0.397 38.277 38.000 -0.200 0.000 1.331 24 I HN 0.522 nan 8.210 nan 0.000 0.458 25 E N -0.112 120.033 120.200 -0.091 0.000 2.288 25 E HA 0.507 4.865 4.350 0.013 0.000 0.268 25 E C -1.755 174.927 176.600 0.138 0.000 0.885 25 E CA -0.584 55.815 56.400 -0.001 0.000 0.767 25 E CB 2.577 32.229 29.700 -0.079 0.000 1.220 25 E HN 0.017 nan 8.360 nan 0.000 0.427 26 C N 4.484 123.941 119.300 0.261 0.000 2.642 26 C HA 0.836 5.304 4.460 0.013 0.000 0.344 26 C C -1.671 173.543 174.990 0.374 0.000 1.110 26 C CA -0.420 58.757 59.018 0.264 0.000 1.298 26 C CB -0.663 27.110 27.740 0.054 0.000 1.827 26 C HN 0.723 nan 8.230 nan 0.000 0.467 27 Y N 0.563 120.874 120.300 0.019 0.000 2.871 27 Y HA 0.594 5.151 4.550 0.013 0.000 0.331 27 Y C 0.444 176.352 175.900 0.013 0.000 1.378 27 Y CA -0.499 57.588 58.100 -0.021 0.000 1.079 27 Y CB 0.281 38.720 38.460 -0.036 0.000 1.441 27 Y HN 0.401 nan 8.280 nan 0.000 0.446 28 S N 0.707 116.456 115.700 0.082 0.000 3.410 28 S HA -0.240 4.238 4.470 0.013 0.000 0.369 28 S C -0.357 174.245 174.600 0.004 0.000 0.961 28 S CA 0.855 59.069 58.200 0.023 0.000 1.248 28 S CB -1.413 61.792 63.200 0.009 0.000 0.914 28 S HN 0.692 nan 8.310 nan 0.000 0.497 29 L N 1.791 123.028 121.223 0.024 0.000 2.462 29 L HA 0.206 4.554 4.340 0.013 0.000 0.272 29 L C 0.305 177.245 176.870 0.118 0.000 1.166 29 L CA 0.442 55.297 54.840 0.025 0.000 0.880 29 L CB 0.493 42.435 42.059 -0.194 0.000 1.142 29 L HN 0.203 nan 8.230 nan 0.000 0.473 30 D N 3.587 124.061 120.400 0.124 0.000 2.438 30 D HA 0.101 4.749 4.640 0.013 0.000 0.257 30 D C 0.173 176.592 176.300 0.199 0.000 1.148 30 D CA -0.357 53.728 54.000 0.142 0.000 0.902 30 D CB 1.128 41.981 40.800 0.088 0.000 1.062 30 D HN 0.687 nan 8.370 nan 0.000 0.518 31 D N 1.764 122.335 120.400 0.285 0.000 2.133 31 D HA -0.186 4.462 4.640 0.013 0.000 0.195 31 D C 1.918 178.378 176.300 0.266 0.000 0.997 31 D CA 0.991 55.244 54.000 0.421 0.000 0.840 31 D CB 0.478 41.554 40.800 0.461 0.000 0.947 31 D HN 0.227 nan 8.370 nan 0.000 0.452 32 K N 0.302 120.765 120.400 0.105 0.000 2.002 32 K HA -0.018 4.310 4.320 0.013 0.000 0.209 32 K C 2.002 178.644 176.600 0.070 0.000 1.048 32 K CA 1.252 57.553 56.287 0.023 0.000 0.930 32 K CB -0.334 32.162 32.500 -0.006 0.000 0.714 32 K HN 0.166 nan 8.250 nan 0.000 0.438 33 A N 0.623 123.494 122.820 0.086 0.000 2.132 33 A HA -0.019 4.309 4.320 0.013 0.000 0.213 33 A C -0.140 177.506 177.584 0.104 0.000 1.154 33 A CA 0.280 52.361 52.037 0.073 0.000 0.753 33 A CB -0.009 19.020 19.000 0.048 0.000 0.826 33 A HN 0.429 nan 8.150 nan 0.000 0.469 34 E N 0.486 120.779 120.200 0.156 0.000 2.252 34 E HA -0.157 4.201 4.350 0.013 0.000 0.199 34 E C -0.042 176.637 176.600 0.132 0.000 1.352 34 E CA 0.745 57.245 56.400 0.167 0.000 0.682 34 E CB -2.474 27.325 29.700 0.165 0.000 1.142 34 E HN 0.821 nan 8.360 nan 0.000 0.367 35 T N -1.769 112.863 114.554 0.130 0.000 2.841 35 T HA 0.833 5.191 4.350 0.013 0.000 0.296 35 T C -0.726 174.085 174.700 0.186 0.000 1.166 35 T CA -0.829 61.336 62.100 0.108 0.000 1.007 35 T CB 2.279 71.150 68.868 0.004 0.000 1.253 35 T HN 0.443 nan 8.240 nan 0.000 0.511 36 F N -1.462 118.416 119.950 -0.120 0.000 2.678 36 F HA 0.895 5.430 4.527 0.013 0.000 0.308 36 F C -1.473 174.157 175.800 -0.284 0.000 1.118 36 F CA -1.364 56.512 58.000 -0.206 0.000 0.959 36 F CB 1.063 39.927 39.000 -0.228 0.000 1.305 36 F HN 0.598 nan 8.300 nan 0.000 0.443 37 K N 1.525 121.640 120.400 -0.474 0.000 2.130 37 K HA 0.781 5.109 4.320 0.013 0.000 0.268 37 K C -1.307 174.838 176.600 -0.758 0.000 0.983 37 K CA -0.794 54.990 56.287 -0.838 0.000 0.893 37 K CB 1.814 33.446 32.500 -1.446 0.000 1.066 37 K HN 0.747 nan 8.250 nan 0.000 0.450 38 V N 2.463 122.064 119.914 -0.521 0.000 2.971 38 V HA 0.573 4.701 4.120 0.013 0.000 0.309 38 V C -1.889 174.069 176.094 -0.226 0.000 1.130 38 V CA -0.668 61.498 62.300 -0.223 0.000 0.964 38 V CB 2.379 34.144 31.823 -0.098 0.000 1.029 38 V HN 0.849 nan 8.190 nan 0.000 0.427 39 N N 4.014 122.606 118.700 -0.180 0.000 2.577 39 N HA 0.830 5.578 4.740 0.013 0.000 0.275 39 N C -0.836 174.418 175.510 -0.426 0.000 1.091 39 N CA 0.474 53.321 53.050 -0.338 0.000 0.843 39 N CB 1.729 40.151 38.487 -0.108 0.000 1.295 39 N HN 1.110 nan 8.380 nan 0.000 0.530 40 A N 1.791 124.161 122.820 -0.750 0.000 2.524 40 A HA 0.747 5.075 4.320 0.013 0.000 0.286 40 A C -1.431 176.148 177.584 -0.008 0.000 1.203 40 A CA -0.506 51.332 52.037 -0.331 0.000 0.736 40 A CB 0.663 19.630 19.000 -0.055 0.000 1.322 40 A HN 0.347 nan 8.150 nan 0.000 0.424 41 F N -0.018 120.105 119.950 0.288 0.000 2.384 41 F HA 0.578 5.114 4.527 0.013 0.000 0.338 41 F C 0.026 176.113 175.800 0.478 0.000 1.103 41 F CA -0.919 57.284 58.000 0.339 0.000 1.157 41 F CB 1.548 40.699 39.000 0.250 0.000 1.167 41 F HN 0.339 nan 8.300 nan 0.000 0.529 42 L N 3.511 125.109 121.223 0.626 0.000 2.322 42 L HA 0.590 4.938 4.340 0.013 0.000 0.281 42 L C -0.369 176.670 176.870 0.280 0.000 1.014 42 L CA -0.264 54.797 54.840 0.368 0.000 0.815 42 L CB 1.404 43.614 42.059 0.251 0.000 1.247 42 L HN 0.558 nan 8.230 nan 0.000 0.421 43 S N 5.805 121.647 115.700 0.236 0.000 2.500 43 S HA 0.895 5.373 4.470 0.013 0.000 0.301 43 S C -1.048 173.706 174.600 0.256 0.000 1.092 43 S CA -0.711 57.613 58.200 0.207 0.000 1.030 43 S CB 1.191 64.469 63.200 0.131 0.000 1.031 43 S HN 0.591 nan 8.310 nan 0.000 0.483 44 L N 2.143 123.570 121.223 0.339 0.000 2.409 44 L HA 0.732 5.080 4.340 0.013 0.000 0.262 44 L C -0.563 176.505 176.870 0.330 0.000 0.992 44 L CA -0.604 54.435 54.840 0.333 0.000 0.817 44 L CB 2.615 44.868 42.059 0.323 0.000 1.350 44 L HN 0.747 nan 8.230 nan 0.000 0.411 45 S N 0.817 116.714 115.700 0.328 0.000 2.540 45 S HA 0.790 5.268 4.470 0.013 0.000 0.275 45 S C -1.851 172.984 174.600 0.392 0.000 1.123 45 S CA -0.683 57.639 58.200 0.204 0.000 0.907 45 S CB 1.928 65.178 63.200 0.083 0.000 1.081 45 S HN 0.636 nan 8.310 nan 0.000 0.476 46 W N 1.465 122.807 121.300 0.070 0.000 3.275 46 W HA 0.586 5.254 4.660 0.013 0.000 0.306 46 W C -1.617 174.934 176.519 0.053 0.000 1.259 46 W CA -0.967 56.423 57.345 0.074 0.000 1.194 46 W CB 0.579 30.118 29.460 0.132 0.000 1.375 46 W HN 0.621 nan 8.180 nan 0.000 0.564 47 K N 2.518 123.022 120.400 0.173 0.000 2.285 47 K HA 0.201 4.529 4.320 0.013 0.000 0.286 47 K C -0.913 175.787 176.600 0.166 0.000 1.072 47 K CA -0.208 56.110 56.287 0.052 0.000 0.913 47 K CB 1.160 33.681 32.500 0.034 0.000 1.067 47 K HN 0.502 nan 8.250 nan 0.000 0.479 48 D N 5.088 125.532 120.400 0.073 0.000 2.514 48 D HA 0.162 4.810 4.640 0.013 0.000 0.267 48 D C 0.659 176.955 176.300 -0.007 0.000 1.165 48 D CA -0.444 53.624 54.000 0.113 0.000 0.958 48 D CB 0.486 41.426 40.800 0.233 0.000 0.992 48 D HN 0.618 nan 8.370 nan 0.000 0.506 49 R N 1.125 121.617 120.500 -0.012 0.000 2.204 49 R HA -0.206 4.142 4.340 0.013 0.000 0.253 49 R C 1.753 178.032 176.300 -0.035 0.000 1.172 49 R CA 1.158 57.242 56.100 -0.026 0.000 0.994 49 R CB -0.062 30.227 30.300 -0.017 0.000 0.874 49 R HN 0.346 nan 8.270 nan 0.000 0.462 50 R N 0.385 120.863 120.500 -0.037 0.000 2.091 50 R HA -0.078 4.270 4.340 0.013 0.000 0.238 50 R C 1.977 178.243 176.300 -0.057 0.000 1.136 50 R CA 0.979 57.057 56.100 -0.036 0.000 0.959 50 R CB -0.349 29.929 30.300 -0.036 0.000 0.856 50 R HN 0.107 nan 8.270 nan 0.000 0.437 51 L N 1.181 122.341 121.223 -0.105 0.000 2.549 51 L HA 0.068 4.416 4.340 0.013 0.000 0.229 51 L C 0.989 177.694 176.870 -0.275 0.000 1.158 51 L CA 0.537 55.257 54.840 -0.199 0.000 0.842 51 L CB -1.577 40.315 42.059 -0.280 0.000 0.952 51 L HN 0.113 nan 8.230 nan 0.000 0.452 52 A N 1.280 124.008 122.820 -0.154 0.000 2.555 52 A HA 0.275 4.603 4.320 0.013 0.000 0.233 52 A C -0.206 177.433 177.584 0.090 0.000 1.060 52 A CA 0.283 52.272 52.037 -0.079 0.000 0.759 52 A CB -0.216 18.785 19.000 0.001 0.000 0.995 52 A HN 0.283 nan 8.150 nan 0.000 0.506 53 F N 0.211 120.180 119.950 0.032 0.000 2.651 53 F HA 0.439 4.974 4.527 0.013 0.000 0.329 53 F C -0.910 174.902 175.800 0.021 0.000 1.186 53 F CA -2.857 55.163 58.000 0.034 0.000 1.046 53 F CB -0.790 38.241 39.000 0.053 0.000 1.296 53 F HN 0.706 nan 8.300 nan 0.000 0.497 54 D N 5.099 125.599 120.400 0.167 0.000 2.982 54 D HA 0.003 4.651 4.640 0.013 0.000 0.222 54 D C -2.067 174.154 176.300 -0.132 0.000 1.124 54 D CA -0.412 53.603 54.000 0.026 0.000 0.810 54 D CB 0.496 41.307 40.800 0.018 0.000 1.152 54 D HN 0.344 nan 8.370 nan 0.000 0.538 55 P HA -0.123 nan 4.420 nan 0.000 0.216 55 P C 1.544 178.734 177.300 -0.183 0.000 1.156 55 P CA 0.202 63.146 63.100 -0.259 0.000 0.855 55 P CB 0.153 31.775 31.700 -0.130 0.000 0.786 56 V N 2.004 121.856 119.914 -0.103 0.000 2.287 56 V HA -0.235 3.893 4.120 0.013 0.000 0.248 56 V C 2.738 178.787 176.094 -0.075 0.000 1.053 56 V CA 1.970 64.225 62.300 -0.074 0.000 1.027 56 V CB -1.229 30.568 31.823 -0.043 0.000 0.646 56 V HN 0.091 nan 8.190 nan 0.000 0.447 57 R N 0.025 120.483 120.500 -0.069 0.000 2.189 57 R HA 0.061 4.409 4.340 0.013 0.000 0.218 57 R C 1.252 177.506 176.300 -0.077 0.000 1.074 57 R CA 0.656 56.724 56.100 -0.054 0.000 0.991 57 R CB -0.390 29.893 30.300 -0.029 0.000 0.883 57 R HN 0.508 nan 8.270 nan 0.000 0.457 58 S N -0.843 114.775 115.700 -0.137 0.000 2.667 58 S HA 0.457 4.935 4.470 0.013 0.000 0.292 58 S C 1.351 175.835 174.600 -0.193 0.000 1.108 58 S CA -0.304 57.791 58.200 -0.175 0.000 0.992 58 S CB 1.140 64.173 63.200 -0.279 0.000 1.269 58 S HN 0.230 nan 8.310 nan 0.000 0.528 59 G N 0.244 108.918 108.800 -0.210 0.000 2.575 59 G HA2 0.146 4.114 3.960 0.013 0.000 0.215 59 G HA3 0.146 4.114 3.960 0.013 0.000 0.215 59 G C 0.531 175.333 174.900 -0.164 0.000 1.262 59 G CA 1.712 46.715 45.100 -0.162 0.000 0.807 59 G HN 0.982 nan 8.290 nan 0.000 0.567 60 V N -4.214 115.576 119.914 -0.207 0.000 3.087 60 V HA 0.547 4.675 4.120 0.013 0.000 0.312 60 V C 1.348 177.353 176.094 -0.149 0.000 1.482 60 V CA -0.089 62.126 62.300 -0.142 0.000 1.015 60 V CB 0.815 32.592 31.823 -0.076 0.000 1.055 60 V HN 0.272 nan 8.190 nan 0.000 0.478 61 R N 0.402 120.869 120.500 -0.055 0.000 2.115 61 R HA 0.029 4.377 4.340 0.013 0.000 0.239 61 R C 0.666 177.028 176.300 0.103 0.000 1.133 61 R CA 2.430 58.533 56.100 0.005 0.000 0.935 61 R CB -0.589 29.724 30.300 0.020 0.000 0.853 61 R HN 1.064 nan 8.270 nan 0.000 0.433 62 V N -1.490 118.503 119.914 0.132 0.000 2.962 62 V HA 0.586 4.714 4.120 0.013 0.000 0.313 62 V C -0.991 175.258 176.094 0.258 0.000 1.099 62 V CA -1.404 61.071 62.300 0.291 0.000 0.971 62 V CB 2.192 34.105 31.823 0.150 0.000 1.028 62 V HN -0.014 nan 8.190 nan 0.000 0.430 63 K N 2.051 122.692 120.400 0.402 0.000 2.203 63 K HA 0.772 5.100 4.320 0.013 0.000 0.251 63 K C -0.218 176.384 176.600 0.003 0.000 0.944 63 K CA 0.303 56.696 56.287 0.175 0.000 0.829 63 K CB 1.867 34.570 32.500 0.339 0.000 1.125 63 K HN 1.250 nan 8.250 nan 0.000 0.430 64 T N 0.643 115.122 114.554 -0.124 0.000 2.824 64 T HA 0.529 4.887 4.350 0.013 0.000 0.280 64 T C -0.806 173.761 174.700 -0.221 0.000 0.995 64 T CA -0.459 61.593 62.100 -0.080 0.000 1.009 64 T CB 0.342 69.192 68.868 -0.030 0.000 0.955 64 T HN 0.388 nan 8.240 nan 0.000 0.452 65 Y N 0.293 120.611 120.300 0.030 0.000 2.562 65 Y HA 0.630 5.188 4.550 0.013 0.000 0.343 65 Y C 0.545 176.473 175.900 0.047 0.000 1.025 65 Y CA -1.286 56.840 58.100 0.042 0.000 1.082 65 Y CB 1.614 40.103 38.460 0.049 0.000 1.264 65 Y HN 0.642 nan 8.280 nan 0.000 0.478 66 E N 2.297 122.628 120.200 0.217 0.000 2.373 66 E HA 0.212 4.570 4.350 0.013 0.000 0.263 66 E C -1.834 174.870 176.600 0.174 0.000 1.073 66 E CA -1.919 54.574 56.400 0.154 0.000 0.894 66 E CB 0.665 30.432 29.700 0.111 0.000 1.008 66 E HN 0.252 nan 8.360 nan 0.000 0.420 67 P HA -0.201 nan 4.420 nan 0.000 0.217 67 P C 0.464 177.821 177.300 0.095 0.000 1.148 67 P CA 1.246 64.430 63.100 0.140 0.000 0.828 67 P CB 0.218 31.997 31.700 0.132 0.000 0.783 68 E N 0.052 120.304 120.200 0.086 0.000 2.077 68 E HA -0.168 4.190 4.350 0.013 0.000 0.193 68 E C 2.058 178.705 176.600 0.078 0.000 0.989 68 E CA 1.615 58.056 56.400 0.068 0.000 0.800 68 E CB -1.486 28.252 29.700 0.063 0.000 0.746 68 E HN 0.200 nan 8.360 nan 0.000 0.452 69 A N 1.971 124.857 122.820 0.109 0.000 1.865 69 A HA -0.078 4.250 4.320 0.013 0.000 0.217 69 A C 1.417 179.025 177.584 0.041 0.000 1.191 69 A CA 0.810 52.913 52.037 0.110 0.000 0.623 69 A CB -0.338 18.801 19.000 0.233 0.000 0.826 69 A HN 0.126 nan 8.150 nan 0.000 0.444 70 I N -2.114 118.469 120.570 0.022 0.000 2.532 70 I HA 0.145 4.323 4.170 0.013 0.000 0.292 70 I C 0.093 176.299 176.117 0.149 0.000 1.014 70 I CA -1.631 59.688 61.300 0.032 0.000 1.340 70 I CB 0.235 38.257 38.000 0.038 0.000 1.422 70 I HN 0.569 nan 8.210 nan 0.000 0.528 71 W N 7.255 128.572 121.300 0.028 0.000 2.303 71 W HA 0.446 5.114 4.660 0.013 0.000 0.318 71 W C -0.845 175.671 176.519 -0.006 0.000 1.362 71 W CA 0.021 57.364 57.345 -0.005 0.000 1.234 71 W CB 0.363 29.803 29.460 -0.034 0.000 1.248 71 W HN 0.276 nan 8.180 nan 0.000 0.546 72 I N 9.155 129.124 120.570 -1.003 0.000 2.533 72 I HA 0.268 4.446 4.170 0.013 0.000 0.290 72 I C -1.850 173.266 176.117 -1.668 0.000 1.056 72 I CA -2.398 58.187 61.300 -1.192 0.000 1.057 72 I CB 2.110 39.818 38.000 -0.487 0.000 1.240 72 I HN 0.274 nan 8.210 nan 0.000 0.423 73 P HA 0.170 nan 4.420 nan 0.000 0.276 73 P C -0.866 176.030 177.300 -0.673 0.000 1.243 73 P CA -0.266 62.114 63.100 -1.199 0.000 0.768 73 P CB 0.582 31.742 31.700 -0.899 0.000 0.856 74 E N 2.976 122.905 120.200 -0.452 0.000 2.238 74 E HA 0.133 4.491 4.350 0.013 0.000 0.264 74 E C -0.018 176.462 176.600 -0.200 0.000 1.136 74 E CA -0.064 56.169 56.400 -0.277 0.000 0.929 74 E CB 0.093 29.683 29.700 -0.184 0.000 1.010 74 E HN 0.330 nan 8.360 nan 0.000 0.440 75 I N 4.649 125.111 120.570 -0.180 0.000 2.307 75 I HA 0.197 4.375 4.170 0.013 0.000 0.287 75 I C 0.426 176.534 176.117 -0.014 0.000 1.054 75 I CA -0.295 60.939 61.300 -0.111 0.000 1.218 75 I CB 0.383 38.307 38.000 -0.126 0.000 1.398 75 I HN 0.339 nan 8.210 nan 0.000 0.475 76 R N 4.504 125.006 120.500 0.003 0.000 2.500 76 R HA 0.580 4.928 4.340 0.013 0.000 0.277 76 R C -0.774 175.621 176.300 0.159 0.000 1.026 76 R CA -0.604 55.554 56.100 0.097 0.000 1.058 76 R CB 1.133 31.456 30.300 0.038 0.000 1.078 76 R HN 0.133 nan 8.270 nan 0.000 0.509 77 F N -0.002 119.921 119.950 -0.046 0.000 2.377 77 F HA 0.162 4.697 4.527 0.013 0.000 0.328 77 F C 1.328 177.143 175.800 0.025 0.000 1.094 77 F CA -0.786 57.209 58.000 -0.008 0.000 1.093 77 F CB 1.054 40.036 39.000 -0.031 0.000 1.214 77 F HN 0.189 nan 8.300 nan 0.000 0.518 78 V N 0.481 120.539 119.914 0.240 0.000 2.436 78 V HA -0.078 4.050 4.120 0.013 0.000 0.240 78 V C 0.786 176.977 176.094 0.161 0.000 1.040 78 V CA 0.747 63.136 62.300 0.148 0.000 1.052 78 V CB -0.402 31.467 31.823 0.077 0.000 0.707 78 V HN 0.760 nan 8.190 nan 0.000 0.469 79 N N 1.724 120.578 118.700 0.256 0.000 2.868 79 N HA 0.261 5.009 4.740 0.013 0.000 0.252 79 N C -0.954 174.630 175.510 0.122 0.000 1.130 79 N CA 0.239 53.403 53.050 0.189 0.000 1.026 79 N CB 1.129 39.777 38.487 0.267 0.000 1.335 79 N HN 0.252 nan 8.380 nan 0.000 0.516 80 V N 0.696 120.653 119.914 0.071 0.000 3.007 80 V HA 0.225 4.353 4.120 0.013 0.000 0.311 80 V C 0.905 176.992 176.094 -0.011 0.000 1.120 80 V CA -0.782 61.523 62.300 0.008 0.000 0.980 80 V CB 2.542 34.367 31.823 0.002 0.000 1.033 80 V HN 0.327 nan 8.190 nan 0.000 0.429 81 E N 1.516 121.691 120.200 -0.042 0.000 2.004 81 E HA 0.010 4.368 4.350 0.013 0.000 0.192 81 E C 0.176 176.759 176.600 -0.029 0.000 0.987 81 E CA 1.000 57.380 56.400 -0.034 0.000 0.822 81 E CB 0.023 29.695 29.700 -0.047 0.000 0.779 81 E HN 0.729 nan 8.360 nan 0.000 0.458 82 N N 0.412 119.088 118.700 -0.040 0.000 2.530 82 N HA 0.393 5.141 4.740 0.013 0.000 0.283 82 N C -0.167 175.318 175.510 -0.041 0.000 1.238 82 N CA -0.296 52.734 53.050 -0.034 0.000 0.971 82 N CB 0.702 39.168 38.487 -0.034 0.000 1.195 82 N HN 0.030 nan 8.380 nan 0.000 0.583 83 A N 0.541 123.340 122.820 -0.035 0.000 2.406 83 A HA 0.140 4.468 4.320 0.013 0.000 0.243 83 A C 0.733 178.273 177.584 -0.073 0.000 1.082 83 A CA -0.327 51.684 52.037 -0.043 0.000 0.786 83 A CB 0.122 19.107 19.000 -0.025 0.000 1.029 83 A HN 0.669 nan 8.150 nan 0.000 0.495 84 R N 1.377 121.803 120.500 -0.123 0.000 2.582 84 R HA 0.230 4.578 4.340 0.013 0.000 0.271 84 R C -1.649 174.620 176.300 -0.052 0.000 1.078 84 R CA -0.430 55.585 56.100 -0.142 0.000 1.127 84 R CB 0.204 30.315 30.300 -0.314 0.000 1.038 84 R HN 0.523 nan 8.270 nan 0.000 0.500 85 D N 1.220 121.606 120.400 -0.023 0.000 2.380 85 D HA 0.380 5.028 4.640 0.013 0.000 0.230 85 D C -0.649 175.685 176.300 0.056 0.000 1.154 85 D CA 0.042 54.048 54.000 0.009 0.000 0.859 85 D CB 1.388 42.186 40.800 -0.003 0.000 1.045 85 D HN 0.631 nan 8.370 nan 0.000 0.495 86 A N 2.711 125.580 122.820 0.081 0.000 2.356 86 A HA 0.511 4.839 4.320 0.013 0.000 0.310 86 A C -0.885 176.766 177.584 0.111 0.000 1.075 86 A CA -0.884 51.237 52.037 0.140 0.000 0.746 86 A CB 1.291 20.408 19.000 0.196 0.000 1.221 86 A HN 0.218 nan 8.150 nan 0.000 0.443 87 D N 1.546 122.011 120.400 0.108 0.000 2.256 87 D HA 0.404 5.052 4.640 0.013 0.000 0.240 87 D C -0.290 176.050 176.300 0.066 0.000 1.062 87 D CA -0.125 53.922 54.000 0.077 0.000 0.832 87 D CB 1.916 42.752 40.800 0.060 0.000 1.135 87 D HN 0.183 nan 8.370 nan 0.000 0.484 88 V N 3.083 123.018 119.914 0.035 0.000 2.446 88 V HA -0.013 4.115 4.120 0.013 0.000 0.276 88 V C 1.513 177.560 176.094 -0.079 0.000 1.030 88 V CA -0.018 62.248 62.300 -0.055 0.000 1.033 88 V CB 1.293 33.107 31.823 -0.014 0.000 0.993 88 V HN 0.421 nan 8.190 nan 0.000 0.477 89 V N 3.656 123.485 119.914 -0.141 0.000 2.649 89 V HA 0.084 4.212 4.120 0.013 0.000 0.248 89 V C 0.499 176.515 176.094 -0.129 0.000 1.054 89 V CA 1.649 63.886 62.300 -0.106 0.000 1.073 89 V CB 0.179 31.932 31.823 -0.117 0.000 0.699 89 V HN 1.095 nan 8.190 nan 0.000 0.463 90 D N -2.233 118.052 120.400 -0.191 0.000 2.751 90 D HA 0.340 4.988 4.640 0.013 0.000 0.236 90 D C -1.459 174.765 176.300 -0.127 0.000 1.196 90 D CA -0.357 53.564 54.000 -0.131 0.000 0.741 90 D CB 1.087 41.814 40.800 -0.122 0.000 1.474 90 D HN 0.032 nan 8.370 nan 0.000 0.452 91 I N 1.260 121.814 120.570 -0.028 0.000 2.582 91 I HA 0.533 4.711 4.170 0.013 0.000 0.292 91 I C -0.562 175.583 176.117 0.047 0.000 1.066 91 I CA -0.606 60.717 61.300 0.038 0.000 1.053 91 I CB 2.340 40.425 38.000 0.142 0.000 1.241 91 I HN 0.188 nan 8.210 nan 0.000 0.421 92 S N 4.167 119.879 115.700 0.020 0.000 2.381 92 S HA 0.285 4.763 4.470 0.013 0.000 0.193 92 S C -0.496 174.098 174.600 -0.011 0.000 1.287 92 S CA -0.450 57.762 58.200 0.021 0.000 1.199 92 S CB 1.124 64.320 63.200 -0.007 0.000 1.214 92 S HN 0.278 nan 8.310 nan 0.000 0.444 93 V N 2.805 122.738 119.914 0.033 0.000 2.521 93 V HA 0.232 4.360 4.120 0.013 0.000 0.286 93 V C 1.045 177.084 176.094 -0.092 0.000 1.034 93 V CA 0.168 62.410 62.300 -0.096 0.000 1.045 93 V CB 1.268 33.021 31.823 -0.118 0.000 0.974 93 V HN 0.730 nan 8.190 nan 0.000 0.480 94 S N 5.922 121.560 115.700 -0.103 0.000 2.641 94 S HA 0.311 4.789 4.470 0.013 0.000 0.261 94 S C -1.445 173.160 174.600 0.008 0.000 1.257 94 S CA -0.996 57.212 58.200 0.013 0.000 0.983 94 S CB 1.109 64.304 63.200 -0.009 0.000 0.990 94 S HN 0.668 nan 8.310 nan 0.000 0.572 95 P HA 0.034 nan 4.420 nan 0.000 0.227 95 P C 0.569 177.949 177.300 0.134 0.000 1.161 95 P CA 0.480 63.820 63.100 0.400 0.000 0.788 95 P CB -0.047 31.887 31.700 0.391 0.000 0.822 96 D N -0.898 119.531 120.400 0.048 0.000 2.363 96 D HA 0.022 4.670 4.640 0.013 0.000 0.220 96 D C 1.186 177.461 176.300 -0.041 0.000 0.994 96 D CA 0.838 54.846 54.000 0.013 0.000 0.890 96 D CB -0.649 40.157 40.800 0.011 0.000 0.906 96 D HN 0.203 nan 8.370 nan 0.000 0.530 97 G N -0.118 108.617 108.800 -0.109 0.000 2.141 97 G HA2 -0.208 3.760 3.960 0.013 0.000 0.195 97 G HA3 -0.208 3.760 3.960 0.013 0.000 0.195 97 G C 0.022 174.813 174.900 -0.181 0.000 1.012 97 G CA 0.043 45.046 45.100 -0.160 0.000 0.696 97 G HN 0.395 nan 8.290 nan 0.000 0.508 98 T N 0.928 115.377 114.554 -0.174 0.000 2.743 98 T HA 0.528 4.886 4.350 0.013 0.000 0.293 98 T C 0.517 175.030 174.700 -0.310 0.000 0.945 98 T CA -0.127 61.847 62.100 -0.210 0.000 1.030 98 T CB 1.524 70.325 68.868 -0.112 0.000 0.912 98 T HN 0.545 nan 8.240 nan 0.000 0.483 99 V N 5.452 125.034 119.914 -0.553 0.000 2.427 99 V HA 0.419 4.547 4.120 0.013 0.000 0.286 99 V C -0.044 175.768 176.094 -0.471 0.000 1.034 99 V CA -0.947 60.960 62.300 -0.656 0.000 0.893 99 V CB 1.679 32.733 31.823 -1.280 0.000 0.982 99 V HN 0.674 nan 8.190 nan 0.000 0.452 100 Q N 3.756 123.413 119.800 -0.239 0.000 2.431 100 Q HA 0.351 4.699 4.340 0.013 0.000 0.249 100 Q C -1.171 174.821 176.000 -0.015 0.000 1.025 100 Q CA -0.284 55.458 55.803 -0.101 0.000 0.835 100 Q CB 1.887 30.583 28.738 -0.070 0.000 1.207 100 Q HN 0.813 nan 8.270 nan 0.000 0.490 101 Y N 3.148 123.410 120.300 -0.064 0.000 2.342 101 Y HA 0.521 5.079 4.550 0.013 0.000 0.334 101 Y C -1.313 174.593 175.900 0.010 0.000 1.067 101 Y CA -1.115 57.001 58.100 0.026 0.000 1.128 101 Y CB 0.984 39.553 38.460 0.182 0.000 1.200 101 Y HN 0.494 nan 8.280 nan 0.000 0.464 102 L N 7.063 127.935 121.223 -0.586 0.000 2.491 102 L HA 0.398 4.746 4.340 0.013 0.000 0.267 102 L C -1.219 175.296 176.870 -0.591 0.000 0.971 102 L CA -0.352 54.198 54.840 -0.483 0.000 0.857 102 L CB 1.497 43.299 42.059 -0.429 0.000 1.226 102 L HN 0.822 nan 8.230 nan 0.000 0.408 103 E N 3.628 123.629 120.200 -0.331 0.000 2.281 103 E HA 0.618 4.976 4.350 0.013 0.000 0.257 103 E C -0.836 175.930 176.600 0.277 0.000 0.971 103 E CA -1.135 55.232 56.400 -0.055 0.000 0.839 103 E CB 1.661 31.438 29.700 0.128 0.000 1.238 103 E HN 0.495 nan 8.360 nan 0.000 0.412 104 R N 1.505 122.205 120.500 0.333 0.000 2.513 104 R HA 0.221 4.569 4.340 0.013 0.000 0.283 104 R C -1.254 175.192 176.300 0.244 0.000 1.535 104 R CA -0.602 55.739 56.100 0.403 0.000 1.315 104 R CB 0.196 30.698 30.300 0.336 0.000 1.163 104 R HN 0.524 nan 8.270 nan 0.000 0.573 105 F N 0.996 121.015 119.950 0.116 0.000 2.368 105 F HA 0.645 5.180 4.527 0.013 0.000 0.315 105 F C -0.078 175.707 175.800 -0.025 0.000 1.145 105 F CA -1.106 56.904 58.000 0.016 0.000 1.095 105 F CB 1.300 40.277 39.000 -0.038 0.000 1.286 105 F HN 0.197 nan 8.300 nan 0.000 0.530 106 S N 1.473 117.067 115.700 -0.177 0.000 2.673 106 S HA 0.758 5.236 4.470 0.013 0.000 0.256 106 S C -1.218 173.303 174.600 -0.132 0.000 1.141 106 S CA -0.093 57.958 58.200 -0.247 0.000 1.109 106 S CB -0.012 63.121 63.200 -0.111 0.000 1.101 106 S HN 1.351 nan 8.310 nan 0.000 0.471 107 A N 3.566 126.285 122.820 -0.168 0.000 2.384 107 A HA 0.866 5.194 4.320 0.013 0.000 0.312 107 A C -0.314 177.115 177.584 -0.257 0.000 1.113 107 A CA -1.029 50.907 52.037 -0.169 0.000 0.779 107 A CB 1.398 20.273 19.000 -0.209 0.000 1.307 107 A HN 0.871 nan 8.150 nan 0.000 0.436 108 R N 1.535 121.891 120.500 -0.241 0.000 2.229 108 R HA 0.562 4.910 4.340 0.013 0.000 0.332 108 R C -1.558 174.554 176.300 -0.313 0.000 0.989 108 R CA -0.227 55.691 56.100 -0.304 0.000 0.842 108 R CB 0.760 30.940 30.300 -0.201 0.000 1.119 108 R HN 0.476 nan 8.270 nan 0.000 0.456 109 V N 5.719 125.310 119.914 -0.539 0.000 2.532 109 V HA 0.275 4.403 4.120 0.013 0.000 0.295 109 V C -0.392 175.555 176.094 -0.245 0.000 1.041 109 V CA -0.908 61.109 62.300 -0.471 0.000 0.926 109 V CB 1.541 32.806 31.823 -0.931 0.000 0.992 109 V HN 0.591 nan 8.190 nan 0.000 0.457 110 L N 4.789 125.988 121.223 -0.039 0.000 2.426 110 L HA 0.545 4.893 4.340 0.013 0.000 0.255 110 L C 0.026 176.975 176.870 0.131 0.000 1.080 110 L CA 0.359 55.227 54.840 0.048 0.000 0.960 110 L CB 0.522 42.605 42.059 0.040 0.000 1.326 110 L HN 0.680 nan 8.230 nan 0.000 0.441 111 S N 5.850 121.669 115.700 0.199 0.000 2.472 111 S HA 0.827 5.305 4.470 0.013 0.000 0.303 111 S C -2.611 172.070 174.600 0.135 0.000 1.099 111 S CA -1.258 57.065 58.200 0.206 0.000 1.077 111 S CB 1.264 64.650 63.200 0.310 0.000 1.031 111 S HN 0.519 nan 8.310 nan 0.000 0.487 112 P HA 0.473 nan 4.420 nan 0.000 0.278 112 P C -1.216 176.077 177.300 -0.011 0.000 1.266 112 P CA -0.588 62.545 63.100 0.055 0.000 0.807 112 P CB 0.672 32.401 31.700 0.049 0.000 1.094 113 L N -0.322 120.850 121.223 -0.084 0.000 2.376 113 L HA 0.471 4.819 4.340 0.013 0.000 0.258 113 L C -0.302 176.362 176.870 -0.343 0.000 1.013 113 L CA -0.683 53.987 54.840 -0.284 0.000 0.822 113 L CB 2.034 43.784 42.059 -0.515 0.000 1.388 113 L HN 0.240 nan 8.230 nan 0.000 0.413 114 D N -0.024 120.193 120.400 -0.305 0.000 2.485 114 D HA 0.346 4.994 4.640 0.013 0.000 0.229 114 D C -0.006 176.260 176.300 -0.057 0.000 1.101 114 D CA -0.250 53.664 54.000 -0.143 0.000 0.906 114 D CB 0.426 41.164 40.800 -0.102 0.000 1.019 114 D HN 0.322 nan 8.370 nan 0.000 0.516 115 F N 1.882 122.060 119.950 0.379 0.000 2.795 115 F HA 0.150 4.685 4.527 0.014 0.000 0.303 115 F C 2.201 178.259 175.800 0.428 0.000 1.186 115 F CA -0.408 57.828 58.000 0.394 0.000 1.415 115 F CB 0.056 39.226 39.000 0.283 0.000 1.106 115 F HN 0.273 nan 8.300 nan 0.000 0.558 116 R N 1.372 122.137 120.500 0.441 0.000 2.096 116 R HA -0.109 4.239 4.340 0.013 0.000 0.240 116 R C 1.429 177.909 176.300 0.300 0.000 1.139 116 R CA 1.629 57.954 56.100 0.374 0.000 0.952 116 R CB -0.221 30.149 30.300 0.117 0.000 0.854 116 R HN 0.182 nan 8.270 nan 0.000 0.436 117 R N -0.782 119.801 120.500 0.138 0.000 2.515 117 R HA 0.035 4.383 4.340 0.013 0.000 0.294 117 R C 0.513 176.966 176.300 0.254 0.000 1.021 117 R CA -0.028 56.045 56.100 -0.044 0.000 1.081 117 R CB -0.120 29.863 30.300 -0.528 0.000 1.263 117 R HN 0.178 nan 8.270 nan 0.000 0.557 118 Y N 3.202 123.653 120.300 0.252 0.000 1.837 118 Y HA -0.369 4.189 4.550 0.013 0.000 0.148 118 Y C -1.185 174.807 175.900 0.153 0.000 1.041 118 Y CA 2.746 61.021 58.100 0.292 0.000 0.733 118 Y CB -1.781 36.840 38.460 0.269 0.000 0.619 118 Y HN 0.068 nan 8.280 nan 0.000 0.645 119 P HA -0.094 nan 4.420 nan 0.000 0.222 119 P C 0.668 177.392 177.300 -0.960 0.000 1.147 119 P CA 2.008 64.482 63.100 -1.043 0.000 0.790 119 P CB -0.310 30.798 31.700 -0.987 0.000 0.780 120 F N -0.194 119.726 119.950 -0.051 0.000 2.772 120 F HA 0.177 4.712 4.527 0.013 0.000 0.302 120 F C 0.763 176.511 175.800 -0.085 0.000 1.136 120 F CA -1.072 56.873 58.000 -0.091 0.000 1.322 120 F CB -0.316 38.738 39.000 0.089 0.000 0.967 120 F HN -0.121 nan 8.300 nan 0.000 0.513 121 D N -0.213 120.202 120.400 0.025 0.000 2.264 121 D HA 0.226 4.874 4.640 0.013 0.000 0.249 121 D C -0.325 176.042 176.300 0.111 0.000 1.070 121 D CA -0.221 53.820 54.000 0.068 0.000 0.912 121 D CB 1.867 42.769 40.800 0.170 0.000 1.193 121 D HN -0.122 nan 8.370 nan 0.000 0.427 122 S N 0.932 116.695 115.700 0.104 0.000 2.473 122 S HA 0.290 4.768 4.470 0.013 0.000 0.307 122 S C -0.558 174.116 174.600 0.124 0.000 1.094 122 S CA -0.806 57.487 58.200 0.155 0.000 1.070 122 S CB 1.441 64.696 63.200 0.092 0.000 1.019 122 S HN 0.340 nan 8.310 nan 0.000 0.480 123 Q N 1.394 121.283 119.800 0.148 0.000 2.301 123 Q HA 0.516 4.864 4.340 0.013 0.000 0.267 123 Q C -0.223 175.746 176.000 -0.052 0.000 1.035 123 Q CA -0.500 55.300 55.803 -0.004 0.000 0.856 123 Q CB 1.896 30.550 28.738 -0.141 0.000 1.337 123 Q HN 0.633 nan 8.270 nan 0.000 0.450 124 T N 1.415 115.945 114.554 -0.040 0.000 2.847 124 T HA 0.619 4.977 4.350 0.013 0.000 0.291 124 T C -0.582 174.125 174.700 0.012 0.000 0.998 124 T CA -0.529 61.550 62.100 -0.035 0.000 0.967 124 T CB 0.060 68.939 68.868 0.018 0.000 0.954 124 T HN 0.376 nan 8.240 nan 0.000 0.441 125 L N 5.001 126.147 121.223 -0.127 0.000 2.399 125 L HA 0.624 4.972 4.340 0.013 0.000 0.265 125 L C 0.581 177.440 176.870 -0.019 0.000 1.089 125 L CA -1.144 53.656 54.840 -0.067 0.000 0.802 125 L CB 1.035 42.780 42.059 -0.524 0.000 1.180 125 L HN 0.621 nan 8.230 nan 0.000 0.454 126 H N 2.119 121.236 119.070 0.079 0.000 2.747 126 H HA 0.630 5.194 4.556 0.013 0.000 0.371 126 H C -0.972 174.331 175.328 -0.042 0.000 1.161 126 H CA -0.660 55.348 56.048 -0.067 0.000 1.167 126 H CB 3.035 32.640 29.762 -0.261 0.000 1.732 126 H HN 0.356 nan 8.280 nan 0.000 0.544 127 I N 1.685 122.193 120.570 -0.103 0.000 2.619 127 I HA 0.077 4.255 4.170 0.013 0.000 0.292 127 I C -0.646 175.312 176.117 -0.265 0.000 1.100 127 I CA -0.547 60.740 61.300 -0.020 0.000 1.043 127 I CB 2.165 40.294 38.000 0.215 0.000 1.239 127 I HN 0.551 nan 8.210 nan 0.000 0.420 128 Y N 3.691 124.030 120.300 0.065 0.000 2.594 128 Y HA 0.311 4.869 4.550 0.013 0.000 0.283 128 Y C 0.389 176.216 175.900 -0.123 0.000 1.140 128 Y CA -0.120 57.990 58.100 0.017 0.000 1.261 128 Y CB 0.289 38.780 38.460 0.051 0.000 1.358 128 Y HN 0.300 nan 8.280 nan 0.000 0.513 129 L N 1.493 122.590 121.223 -0.210 0.000 3.639 129 L HA -0.226 4.122 4.340 0.013 0.000 0.648 129 L C -0.232 176.607 176.870 -0.051 0.000 1.130 129 L CA 0.182 54.867 54.840 -0.259 0.000 1.057 129 L CB -2.054 39.841 42.059 -0.274 0.000 1.428 129 L HN 0.152 nan 8.230 nan 0.000 0.829 130 I N -1.626 118.928 120.570 -0.027 0.000 3.138 130 I HA 0.619 4.797 4.170 0.013 0.000 0.288 130 I C 0.608 176.706 176.117 -0.032 0.000 1.148 130 I CA -0.702 60.588 61.300 -0.017 0.000 1.315 130 I CB 1.179 39.153 38.000 -0.044 0.000 1.426 130 I HN 0.141 nan 8.210 nan 0.000 0.615 131 V N 2.734 122.638 119.914 -0.017 0.000 2.655 131 V HA 0.425 4.553 4.120 0.013 0.000 0.301 131 V C -0.653 175.432 176.094 -0.014 0.000 1.082 131 V CA -0.632 61.649 62.300 -0.032 0.000 0.899 131 V CB 1.842 33.641 31.823 -0.040 0.000 1.014 131 V HN 0.867 nan 8.190 nan 0.000 0.429 132 R N 4.720 125.206 120.500 -0.022 0.000 2.254 132 R HA 0.642 4.990 4.340 0.013 0.000 0.318 132 R C 0.136 176.439 176.300 0.005 0.000 1.031 132 R CA 0.151 56.246 56.100 -0.009 0.000 0.905 132 R CB 1.263 31.552 30.300 -0.018 0.000 1.050 132 R HN 0.815 nan 8.270 nan 0.000 0.456 133 S N 1.918 117.626 115.700 0.013 0.000 2.617 133 S HA 0.230 4.708 4.470 0.013 0.000 0.259 133 S C 0.458 175.068 174.600 0.016 0.000 1.301 133 S CA -0.705 57.505 58.200 0.017 0.000 0.984 133 S CB 1.467 64.674 63.200 0.012 0.000 0.954 133 S HN 0.511 nan 8.310 nan 0.000 0.572 134 V N 0.069 119.990 119.914 0.011 0.000 4.197 134 V HA 0.174 4.302 4.120 0.013 0.000 0.176 134 V C 0.691 176.776 176.094 -0.014 0.000 1.208 134 V CA 0.489 62.792 62.300 0.005 0.000 1.306 134 V CB -0.494 31.340 31.823 0.018 0.000 1.585 134 V HN 0.920 nan 8.190 nan 0.000 0.552 135 D N -0.570 119.809 120.400 -0.034 0.000 2.449 135 D HA 0.096 4.744 4.640 0.013 0.000 0.255 135 D C 0.348 176.613 176.300 -0.059 0.000 1.121 135 D CA 0.540 54.514 54.000 -0.044 0.000 0.830 135 D CB 0.261 41.032 40.800 -0.049 0.000 1.280 135 D HN 0.452 nan 8.370 nan 0.000 0.522 136 T N 0.514 115.021 114.554 -0.078 0.000 2.867 136 T HA 0.514 4.872 4.350 0.013 0.000 0.282 136 T C -0.035 174.638 174.700 -0.045 0.000 1.000 136 T CA -0.950 61.104 62.100 -0.077 0.000 1.042 136 T CB 1.854 70.646 68.868 -0.127 0.000 0.973 136 T HN -0.110 nan 8.240 nan 0.000 0.465 137 R N 2.319 122.801 120.500 -0.029 0.000 2.543 137 R HA 0.313 4.661 4.340 0.013 0.000 0.277 137 R C -0.423 175.874 176.300 -0.004 0.000 1.074 137 R CA -0.475 55.619 56.100 -0.011 0.000 1.076 137 R CB -0.172 30.125 30.300 -0.007 0.000 0.993 137 R HN 0.620 nan 8.270 nan 0.000 0.459 138 N N 1.832 120.538 118.700 0.010 0.000 2.444 138 N HA 0.386 5.134 4.740 0.013 0.000 0.262 138 N C -0.605 174.919 175.510 0.023 0.000 0.974 138 N CA -0.246 52.817 53.050 0.021 0.000 0.933 138 N CB 1.471 39.976 38.487 0.030 0.000 1.137 138 N HN 0.361 nan 8.380 nan 0.000 0.498 139 I N 2.464 123.050 120.570 0.028 0.000 2.378 139 I HA 0.318 4.496 4.170 0.013 0.000 0.291 139 I C 0.207 176.347 176.117 0.039 0.000 0.992 139 I CA -1.166 60.152 61.300 0.030 0.000 1.154 139 I CB 1.298 39.312 38.000 0.024 0.000 1.315 139 I HN 0.235 nan 8.210 nan 0.000 0.448 140 V N 5.108 125.046 119.914 0.039 0.000 3.083 140 V HA 0.647 4.775 4.120 0.013 0.000 0.306 140 V C -0.310 175.813 176.094 0.049 0.000 1.077 140 V CA -0.495 61.834 62.300 0.048 0.000 1.073 140 V CB 1.696 33.548 31.823 0.048 0.000 1.081 140 V HN 0.691 nan 8.190 nan 0.000 0.474 141 L N 0.689 121.948 121.223 0.060 0.000 2.724 141 L HA 0.712 5.060 4.340 0.013 0.000 0.258 141 L C -0.342 176.564 176.870 0.060 0.000 0.967 141 L CA -0.407 54.459 54.840 0.043 0.000 0.891 141 L CB 1.873 43.952 42.059 0.033 0.000 1.456 141 L HN 1.098 nan 8.230 nan 0.000 0.416 142 A N 2.027 124.861 122.820 0.024 0.000 2.331 142 A HA 0.656 4.984 4.320 0.013 0.000 0.283 142 A C -0.769 176.850 177.584 0.058 0.000 1.142 142 A CA -0.316 51.747 52.037 0.043 0.000 0.812 142 A CB 0.876 19.822 19.000 -0.090 0.000 1.074 142 A HN 0.358 nan 8.150 nan 0.000 0.497 143 V N 3.608 123.583 119.914 0.102 0.000 2.294 143 V HA 0.117 4.245 4.120 0.013 0.000 0.272 143 V C -0.200 175.953 176.094 0.099 0.000 1.027 143 V CA -0.265 62.087 62.300 0.088 0.000 0.823 143 V CB 0.649 32.528 31.823 0.093 0.000 1.030 143 V HN 0.961 nan 8.190 nan 0.000 0.457 144 D N 3.454 123.894 120.400 0.067 0.000 2.403 144 D HA -0.080 4.568 4.640 0.013 0.000 0.227 144 D C 1.547 177.903 176.300 0.094 0.000 0.995 144 D CA 0.705 54.746 54.000 0.068 0.000 0.928 144 D CB 0.098 40.916 40.800 0.029 0.000 0.887 144 D HN 0.517 nan 8.370 nan 0.000 0.529 145 L N -0.280 121.001 121.223 0.097 0.000 2.416 145 L HA 0.108 4.456 4.340 0.013 0.000 0.216 145 L C 1.171 178.123 176.870 0.136 0.000 1.098 145 L CA 0.707 55.607 54.840 0.100 0.000 0.840 145 L CB 0.222 42.324 42.059 0.071 0.000 0.981 145 L HN -0.141 nan 8.230 nan 0.000 0.462 146 E N -0.579 119.716 120.200 0.159 0.000 2.558 146 E HA 0.005 4.363 4.350 0.013 0.000 0.205 146 E C 1.319 178.101 176.600 0.304 0.000 1.006 146 E CA -0.054 56.473 56.400 0.212 0.000 0.961 146 E CB 0.451 30.251 29.700 0.166 0.000 1.044 146 E HN 0.030 nan 8.360 nan 0.000 0.465 147 K N 0.704 121.269 120.400 0.275 0.000 2.402 147 K HA 0.030 4.358 4.320 0.013 0.000 0.203 147 K C 1.042 177.797 176.600 0.259 0.000 1.077 147 K CA 0.530 56.996 56.287 0.299 0.000 1.051 147 K CB 0.713 33.344 32.500 0.219 0.000 0.907 147 K HN 0.145 nan 8.250 nan 0.000 0.554 148 V N 0.179 120.247 119.914 0.256 0.000 3.504 148 V HA 0.136 4.264 4.120 0.013 0.000 0.273 148 V C 0.966 177.239 176.094 0.298 0.000 1.228 148 V CA 0.359 62.803 62.300 0.239 0.000 1.189 148 V CB -1.825 30.137 31.823 0.232 0.000 0.881 148 V HN 0.197 nan 8.190 nan 0.000 0.529 149 G N 1.450 110.486 108.800 0.392 0.000 2.151 149 G HA2 0.249 4.217 3.960 0.013 0.000 0.269 149 G HA3 0.249 4.217 3.960 0.013 0.000 0.269 149 G C -0.021 174.861 174.900 -0.031 0.000 1.069 149 G CA 0.279 45.499 45.100 0.200 0.000 1.080 149 G HN 0.773 nan 8.290 nan 0.000 0.405 150 K N 2.499 122.520 120.400 -0.632 0.000 2.474 150 K HA -0.023 4.305 4.320 0.013 0.000 0.313 150 K C -0.985 175.322 176.600 -0.488 0.000 1.204 150 K CA -0.731 55.308 56.287 -0.414 0.000 1.122 150 K CB 0.349 32.803 32.500 -0.077 0.000 1.407 150 K HN 0.586 nan 8.250 nan 0.000 0.450 151 N N 2.266 120.684 118.700 -0.469 0.000 2.399 151 N HA 0.051 4.799 4.740 0.013 0.000 0.250 151 N C -0.311 175.167 175.510 -0.053 0.000 1.272 151 N CA -0.007 52.964 53.050 -0.131 0.000 0.928 151 N CB 0.721 39.194 38.487 -0.024 0.000 1.158 151 N HN 0.495 nan 8.380 nan 0.000 0.463 152 D N 0.583 120.988 120.400 0.009 0.000 2.344 152 D HA 0.062 4.710 4.640 0.013 0.000 0.242 152 D C -0.508 175.781 176.300 -0.018 0.000 1.159 152 D CA 0.545 54.546 54.000 0.002 0.000 0.859 152 D CB 0.099 40.911 40.800 0.020 0.000 0.925 152 D HN 0.453 nan 8.370 nan 0.000 0.510 153 D N -0.131 120.252 120.400 -0.029 0.000 2.562 153 D HA 0.022 4.670 4.640 0.013 0.000 0.246 153 D C 0.646 176.927 176.300 -0.032 0.000 1.347 153 D CA -0.075 53.895 54.000 -0.050 0.000 0.800 153 D CB 1.225 41.993 40.800 -0.054 0.000 1.111 153 D HN -0.000 nan 8.370 nan 0.000 0.508 154 V N -0.169 119.735 119.914 -0.017 0.000 2.720 154 V HA 0.060 4.188 4.120 0.013 0.000 0.307 154 V C 1.201 177.370 176.094 0.124 0.000 1.071 154 V CA -0.007 62.307 62.300 0.024 0.000 1.199 154 V CB 0.537 32.337 31.823 -0.038 0.000 0.900 154 V HN 0.035 nan 8.190 nan 0.000 0.494 155 F N 3.381 123.333 119.950 0.004 0.000 2.414 155 F HA 0.382 4.917 4.527 0.013 0.000 0.255 155 F C 1.017 176.854 175.800 0.062 0.000 1.032 155 F CA -0.187 57.832 58.000 0.031 0.000 1.049 155 F CB 0.323 39.345 39.000 0.037 0.000 1.140 155 F HN 0.569 nan 8.300 nan 0.000 0.643 156 L N 2.854 124.199 121.223 0.204 0.000 3.721 156 L HA -0.165 4.183 4.340 0.013 0.000 0.625 156 L C -0.149 176.744 176.870 0.039 0.000 1.186 156 L CA 0.726 55.587 54.840 0.036 0.000 0.961 156 L CB -2.096 39.991 42.059 0.047 0.000 1.418 156 L HN 0.545 nan 8.230 nan 0.000 0.838 157 T N 0.080 114.419 114.554 -0.358 0.000 2.923 157 T HA 0.406 4.764 4.350 0.013 0.000 0.304 157 T C 1.552 176.326 174.700 0.124 0.000 1.044 157 T CA 0.289 62.239 62.100 -0.249 0.000 1.141 157 T CB 0.829 69.469 68.868 -0.380 0.000 1.023 157 T HN 2.182 nan 8.240 nan 0.000 0.533 158 G N 1.602 110.444 108.800 0.069 0.000 2.153 158 G HA2 -0.207 3.761 3.960 0.013 0.000 0.252 158 G HA3 -0.207 3.761 3.960 0.013 0.000 0.252 158 G C -0.342 174.351 174.900 -0.346 0.000 0.994 158 G CA 0.002 45.040 45.100 -0.103 0.000 0.698 158 G HN 0.865 nan 8.290 nan 0.000 0.521 159 W N 0.030 121.337 121.300 0.013 0.000 3.129 159 W HA 0.563 5.231 4.660 0.014 0.000 0.333 159 W C -0.721 175.818 176.519 0.033 0.000 1.141 159 W CA -1.011 56.342 57.345 0.013 0.000 1.224 159 W CB 1.278 30.732 29.460 -0.009 0.000 1.393 159 W HN -0.059 nan 8.180 nan 0.000 0.499 160 D N 2.898 123.445 120.400 0.245 0.000 2.264 160 D HA 0.337 4.985 4.640 0.013 0.000 0.250 160 D C -0.178 176.229 176.300 0.178 0.000 1.113 160 D CA -0.088 54.015 54.000 0.171 0.000 0.871 160 D CB 1.512 42.382 40.800 0.116 0.000 1.167 160 D HN 0.213 nan 8.370 nan 0.000 0.447 161 I N 2.538 123.183 120.570 0.125 0.000 2.297 161 I HA 0.038 4.216 4.170 0.013 0.000 0.291 161 I C 1.335 177.490 176.117 0.063 0.000 1.033 161 I CA -0.301 61.046 61.300 0.079 0.000 1.253 161 I CB 1.310 39.339 38.000 0.048 0.000 1.396 161 I HN 0.237 nan 8.210 nan 0.000 0.476 162 E N 3.450 123.686 120.200 0.060 0.000 2.051 162 E HA -0.027 4.331 4.350 0.013 0.000 0.189 162 E C -0.006 176.622 176.600 0.048 0.000 0.979 162 E CA 0.791 57.223 56.400 0.053 0.000 0.803 162 E CB 0.353 30.083 29.700 0.050 0.000 0.761 162 E HN 0.704 nan 8.360 nan 0.000 0.451 163 S N -1.253 114.479 115.700 0.054 0.000 2.596 163 S HA 0.247 4.725 4.470 0.013 0.000 0.305 163 S C -1.246 173.432 174.600 0.129 0.000 1.086 163 S CA -0.921 57.322 58.200 0.070 0.000 0.909 163 S CB -0.466 62.755 63.200 0.035 0.000 1.106 163 S HN 0.143 nan 8.310 nan 0.000 0.450 164 F N 4.037 123.972 119.950 -0.024 0.000 2.404 164 F HA 0.705 5.240 4.527 0.013 0.000 0.354 164 F C 0.462 176.271 175.800 0.015 0.000 1.122 164 F CA 0.370 58.364 58.000 -0.010 0.000 1.080 164 F CB 1.311 40.310 39.000 -0.001 0.000 1.131 164 F HN 1.052 nan 8.300 nan 0.000 0.471 165 T N 2.530 116.813 114.554 -0.451 0.000 2.681 165 T HA 0.883 5.241 4.350 0.013 0.000 0.296 165 T C -1.201 173.163 174.700 -0.560 0.000 1.157 165 T CA -0.853 60.996 62.100 -0.419 0.000 1.025 165 T CB 1.489 70.235 68.868 -0.203 0.000 1.441 165 T HN 0.846 nan 8.240 nan 0.000 0.504 166 A N 0.314 122.844 122.820 -0.484 0.000 2.515 166 A HA 0.717 5.045 4.320 0.013 0.000 0.298 166 A C -0.793 176.556 177.584 -0.392 0.000 1.059 166 A CA -0.832 50.824 52.037 -0.636 0.000 0.698 166 A CB 1.760 20.004 19.000 -1.259 0.000 1.289 166 A HN 1.061 nan 8.150 nan 0.000 0.404 167 V N 3.425 123.147 119.914 -0.320 0.000 2.405 167 V HA 0.146 4.274 4.120 0.013 0.000 0.264 167 V C 1.800 177.794 176.094 -0.166 0.000 1.048 167 V CA 0.446 62.640 62.300 -0.178 0.000 0.966 167 V CB 0.444 32.215 31.823 -0.087 0.000 1.015 167 V HN 1.163 nan 8.190 nan 0.000 0.477 168 V N 2.552 122.387 119.914 -0.132 0.000 2.490 168 V HA -0.061 4.067 4.120 0.013 0.000 0.250 168 V C 1.061 177.115 176.094 -0.067 0.000 1.061 168 V CA 1.087 63.325 62.300 -0.103 0.000 1.064 168 V CB -0.580 31.198 31.823 -0.074 0.000 0.670 168 V HN 0.692 nan 8.190 nan 0.000 0.461 169 K N 2.983 123.351 120.400 -0.054 0.000 2.316 169 K HA 0.422 4.750 4.320 0.013 0.000 0.289 169 K C -2.462 174.123 176.600 -0.025 0.000 1.070 169 K CA -2.067 54.199 56.287 -0.035 0.000 0.928 169 K CB 0.447 32.927 32.500 -0.034 0.000 1.039 169 K HN 0.403 nan 8.250 nan 0.000 0.480 170 P HA 0.073 nan 4.420 nan 0.000 0.272 170 P C -0.783 176.512 177.300 -0.008 0.000 1.223 170 P CA -0.470 62.637 63.100 0.011 0.000 0.784 170 P CB 0.718 32.431 31.700 0.022 0.000 0.923 171 A N 2.704 125.530 122.820 0.011 0.000 2.316 171 A HA 0.281 4.609 4.320 0.013 0.000 0.311 171 A C -0.062 177.473 177.584 -0.082 0.000 1.339 171 A CA -0.480 51.498 52.037 -0.099 0.000 0.960 171 A CB -0.917 18.015 19.000 -0.115 0.000 1.152 171 A HN 0.440 nan 8.150 nan 0.000 0.547 172 N N 2.400 121.024 118.700 -0.128 0.000 2.555 172 N HA 0.417 5.165 4.740 0.013 0.000 0.244 172 N C -0.778 174.662 175.510 -0.116 0.000 1.114 172 N CA 0.150 53.172 53.050 -0.046 0.000 0.963 172 N CB -0.047 38.424 38.487 -0.027 0.000 1.276 172 N HN 0.553 nan 8.380 nan 0.000 0.510 173 F N 0.925 120.860 119.950 -0.026 0.000 2.399 173 F HA 0.471 5.006 4.527 0.013 0.000 0.313 173 F C 1.170 176.956 175.800 -0.023 0.000 1.202 173 F CA -0.749 57.234 58.000 -0.028 0.000 1.192 173 F CB 0.621 39.600 39.000 -0.036 0.000 1.256 173 F HN 0.236 nan 8.300 nan 0.000 0.558 174 A N 2.518 125.453 122.820 0.191 0.000 2.304 174 A HA 0.680 5.008 4.320 0.013 0.000 0.314 174 A C -1.283 176.363 177.584 0.104 0.000 1.187 174 A CA -0.573 51.529 52.037 0.109 0.000 0.810 174 A CB 0.746 19.779 19.000 0.055 0.000 1.183 174 A HN 0.755 nan 8.150 nan 0.000 0.487 175 L N 2.150 123.409 121.223 0.060 0.000 2.356 175 L HA 0.402 4.750 4.340 0.013 0.000 0.277 175 L C 0.024 176.898 176.870 0.007 0.000 0.996 175 L CA -0.457 54.395 54.840 0.019 0.000 0.822 175 L CB 1.492 43.536 42.059 -0.025 0.000 1.256 175 L HN 1.029 nan 8.230 nan 0.000 0.413 176 E N 3.273 123.475 120.200 0.002 0.000 2.216 176 E HA -0.286 4.072 4.350 0.013 0.000 0.219 176 E C -0.691 175.910 176.600 0.001 0.000 1.317 176 E CA 0.935 57.334 56.400 -0.001 0.000 0.716 176 E CB -1.020 28.675 29.700 -0.010 0.000 1.135 176 E HN 0.702 nan 8.360 nan 0.000 0.359 177 D N -0.667 119.737 120.400 0.007 0.000 2.760 177 D HA -0.166 4.482 4.640 0.013 0.000 0.244 177 D C -0.208 176.096 176.300 0.006 0.000 1.096 177 D CA 1.050 55.053 54.000 0.006 0.000 0.716 177 D CB -0.451 40.350 40.800 0.002 0.000 1.075 177 D HN 0.394 nan 8.370 nan 0.000 0.434 178 R N -0.131 120.375 120.500 0.011 0.000 3.070 178 R HA 0.185 4.533 4.340 0.013 0.000 0.249 178 R C -0.657 175.657 176.300 0.022 0.000 1.124 178 R CA -0.863 55.244 56.100 0.011 0.000 1.111 178 R CB 0.885 31.188 30.300 0.005 0.000 1.268 178 R HN 0.056 nan 8.270 nan 0.000 0.466 179 L N -0.312 120.927 121.223 0.026 0.000 2.395 179 L HA 0.556 4.904 4.340 0.013 0.000 0.269 179 L C -0.093 176.809 176.870 0.052 0.000 1.133 179 L CA 0.201 55.069 54.840 0.047 0.000 0.812 179 L CB 0.501 42.581 42.059 0.036 0.000 1.125 179 L HN 0.505 nan 8.230 nan 0.000 0.452 180 E N 0.808 121.063 120.200 0.091 0.000 2.232 180 E HA 0.577 4.935 4.350 0.013 0.000 0.264 180 E C -1.026 175.651 176.600 0.129 0.000 0.973 180 E CA -0.900 55.549 56.400 0.082 0.000 0.849 180 E CB 1.893 31.618 29.700 0.042 0.000 1.198 180 E HN 0.703 nan 8.360 nan 0.000 0.407 181 S N 1.152 116.909 115.700 0.095 0.000 2.519 181 S HA 0.289 4.767 4.470 0.013 0.000 0.309 181 S C -1.063 173.604 174.600 0.111 0.000 1.100 181 S CA -0.732 57.529 58.200 0.102 0.000 1.059 181 S CB 0.638 63.872 63.200 0.056 0.000 1.008 181 S HN 0.394 nan 8.310 nan 0.000 0.478 182 K N 5.232 125.733 120.400 0.167 0.000 2.324 182 K HA 0.574 4.902 4.320 0.013 0.000 0.253 182 K C -1.490 175.209 176.600 0.165 0.000 0.932 182 K CA -0.695 55.694 56.287 0.169 0.000 0.799 182 K CB 1.044 33.684 32.500 0.233 0.000 1.154 182 K HN 0.632 nan 8.250 nan 0.000 0.425 183 L N 2.319 123.648 121.223 0.178 0.000 2.342 183 L HA 0.321 4.669 4.340 0.013 0.000 0.271 183 L C -0.828 176.181 176.870 0.232 0.000 1.008 183 L CA -0.874 54.053 54.840 0.145 0.000 0.818 183 L CB 1.982 44.106 42.059 0.107 0.000 1.296 183 L HN 0.687 nan 8.230 nan 0.000 0.427 184 D N 1.702 122.163 120.400 0.101 0.000 2.472 184 D HA 0.229 4.877 4.640 0.013 0.000 0.234 184 D C -1.129 175.075 176.300 -0.160 0.000 1.088 184 D CA -0.161 53.902 54.000 0.105 0.000 0.882 184 D CB 0.375 41.309 40.800 0.224 0.000 1.037 184 D HN 0.086 nan 8.370 nan 0.000 0.520 185 Y N 1.817 122.023 120.300 -0.156 0.000 2.316 185 Y HA 0.333 4.891 4.550 0.013 0.000 0.331 185 Y C 0.724 176.498 175.900 -0.209 0.000 1.083 185 Y CA -0.162 57.821 58.100 -0.194 0.000 1.206 185 Y CB 1.165 39.597 38.460 -0.048 0.000 1.195 185 Y HN 0.170 nan 8.280 nan 0.000 0.497 186 Q N 3.084 122.781 119.800 -0.173 0.000 2.340 186 Q HA 0.488 4.836 4.340 0.013 0.000 0.268 186 Q C -1.695 174.339 176.000 0.055 0.000 1.031 186 Q CA -1.150 54.519 55.803 -0.224 0.000 0.804 186 Q CB 2.533 31.083 28.738 -0.313 0.000 1.286 186 Q HN 0.449 nan 8.270 nan 0.000 0.448 187 L N 3.037 124.285 121.223 0.041 0.000 2.319 187 L HA 0.444 4.792 4.340 0.013 0.000 0.281 187 L C -1.116 175.705 176.870 -0.082 0.000 1.005 187 L CA -0.157 54.728 54.840 0.074 0.000 0.828 187 L CB 1.189 43.214 42.059 -0.058 0.000 1.227 187 L HN 0.498 nan 8.230 nan 0.000 0.415 188 R N 6.333 126.813 120.500 -0.033 0.000 2.346 188 R HA 0.693 5.041 4.340 0.013 0.000 0.311 188 R C -0.914 175.376 176.300 -0.017 0.000 0.983 188 R CA -0.602 55.476 56.100 -0.037 0.000 0.880 188 R CB 1.649 31.943 30.300 -0.010 0.000 1.100 188 R HN 0.790 nan 8.270 nan 0.000 0.453 189 I N -1.323 119.246 120.570 -0.003 0.000 2.656 189 I HA 0.437 4.615 4.170 0.013 0.000 0.292 189 I C -0.618 175.671 176.117 0.286 0.000 1.144 189 I CA -0.735 60.627 61.300 0.104 0.000 1.038 189 I CB 2.525 40.511 38.000 -0.023 0.000 1.244 189 I HN 0.201 nan 8.210 nan 0.000 0.420 190 S N 3.936 119.823 115.700 0.312 0.000 2.489 190 S HA 0.510 4.988 4.470 0.013 0.000 0.291 190 S C -0.166 174.580 174.600 0.243 0.000 1.151 190 S CA -0.622 57.736 58.200 0.264 0.000 1.082 190 S CB 1.454 64.746 63.200 0.155 0.000 1.019 190 S HN 0.730 nan 8.310 nan 0.000 0.492 191 R N 2.042 122.499 120.500 -0.071 0.000 2.594 191 R HA 0.107 4.455 4.340 0.013 0.000 0.272 191 R C -0.350 175.742 176.300 -0.348 0.000 1.074 191 R CA 0.107 55.770 56.100 -0.729 0.000 1.105 191 R CB 0.290 29.999 30.300 -0.985 0.000 1.008 191 R HN 0.571 nan 8.270 nan 0.000 0.472 192 Q N 3.884 123.399 119.800 -0.475 0.000 2.423 192 Q HA 0.058 4.406 4.340 0.013 0.000 0.235 192 Q C -0.477 175.245 176.000 -0.462 0.000 1.100 192 Q CA -0.223 55.396 55.803 -0.306 0.000 0.908 192 Q CB 0.445 29.038 28.738 -0.243 0.000 1.312 192 Q HN 0.740 nan 8.270 nan 0.000 0.497 193 Y N 0.228 120.275 120.300 -0.423 0.000 2.517 193 Y HA 0.014 4.572 4.550 0.013 0.000 0.281 193 Y C 1.380 177.077 175.900 -0.338 0.000 1.125 193 Y CA -0.420 57.295 58.100 -0.641 0.000 1.283 193 Y CB -0.361 37.805 38.460 -0.491 0.000 1.042 193 Y HN 0.562 nan 8.280 nan 0.000 0.547 194 F N 2.893 122.326 119.950 -0.861 0.000 2.039 194 F HA -0.390 4.145 4.527 0.014 0.000 0.296 194 F C 2.687 178.359 175.800 -0.214 0.000 1.119 194 F CA 3.101 60.787 58.000 -0.524 0.000 1.211 194 F CB -0.850 37.897 39.000 -0.421 0.000 0.956 194 F HN 0.197 nan 8.300 nan 0.000 0.496 195 S N -0.729 114.982 115.700 0.018 0.000 2.419 195 S HA -0.267 4.211 4.470 0.013 0.000 0.235 195 S C 1.817 176.449 174.600 0.053 0.000 1.019 195 S CA 1.248 59.466 58.200 0.030 0.000 0.982 195 S CB -1.357 61.978 63.200 0.224 0.000 0.789 195 S HN 0.536 nan 8.310 nan 0.000 0.490 196 Y N 1.481 121.657 120.300 -0.206 0.000 2.574 196 Y HA 0.253 4.811 4.550 0.013 0.000 0.294 196 Y C 1.934 177.720 175.900 -0.191 0.000 1.142 196 Y CA -0.892 57.096 58.100 -0.187 0.000 1.314 196 Y CB -0.868 37.443 38.460 -0.250 0.000 0.991 196 Y HN 0.353 nan 8.280 nan 0.000 0.555 197 I N 0.375 120.884 120.570 -0.103 0.000 2.188 197 I HA -0.133 4.045 4.170 0.013 0.000 0.237 197 I C -0.470 175.515 176.117 -0.220 0.000 1.073 197 I CA 0.697 61.899 61.300 -0.163 0.000 1.359 197 I CB -1.396 36.468 38.000 -0.228 0.000 1.083 197 I HN -0.007 nan 8.210 nan 0.000 0.412 198 P HA -0.043 nan 4.420 nan 0.000 0.226 198 P C 0.527 177.753 177.300 -0.123 0.000 1.153 198 P CA 1.413 64.399 63.100 -0.190 0.000 0.777 198 P CB -0.058 31.532 31.700 -0.184 0.000 0.794 199 N N -2.214 116.423 118.700 -0.104 0.000 2.348 199 N HA 0.114 4.862 4.740 0.013 0.000 0.183 199 N C 1.059 176.551 175.510 -0.031 0.000 1.094 199 N CA 0.321 53.352 53.050 -0.032 0.000 0.885 199 N CB 0.440 38.926 38.487 -0.001 0.000 1.065 199 N HN -0.009 nan 8.380 nan 0.000 0.472 200 I N -0.237 120.253 120.570 -0.134 0.000 3.669 200 I HA 0.132 4.310 4.170 0.013 0.000 0.255 200 I C 1.591 177.488 176.117 -0.366 0.000 1.144 200 I CA 0.223 61.392 61.300 -0.217 0.000 1.447 200 I CB -0.722 37.193 38.000 -0.142 0.000 1.622 200 I HN -0.107 nan 8.210 nan 0.000 0.435 201 I N 1.849 122.281 120.570 -0.230 0.000 2.099 201 I HA -0.263 3.915 4.170 0.013 0.000 0.239 201 I C 2.761 178.651 176.117 -0.379 0.000 1.066 201 I CA 1.761 62.929 61.300 -0.219 0.000 1.324 201 I CB -1.143 36.816 38.000 -0.067 0.000 1.037 201 I HN 0.182 nan 8.210 nan 0.000 0.401 202 L N 0.539 121.507 121.223 -0.425 0.000 1.955 202 L HA -0.166 4.182 4.340 0.013 0.000 0.213 202 L C 0.034 176.328 176.870 -0.960 0.000 1.072 202 L CA 1.883 56.293 54.840 -0.717 0.000 0.755 202 L CB -2.304 39.375 42.059 -0.633 0.000 0.888 202 L HN 0.148 nan 8.230 nan 0.000 0.432 203 P HA -0.244 nan 4.420 nan 0.000 0.217 203 P C 1.787 178.675 177.300 -0.687 0.000 1.151 203 P CA 1.744 64.517 63.100 -0.545 0.000 0.849 203 P CB -0.035 31.423 31.700 -0.404 0.000 0.787 204 M N -1.449 117.633 119.600 -0.863 0.000 2.099 204 M HA -0.132 4.356 4.480 0.013 0.000 0.262 204 M C 1.872 177.865 176.300 -0.512 0.000 1.067 204 M CA 1.779 56.658 55.300 -0.703 0.000 1.124 204 M CB -0.557 31.695 32.600 -0.580 0.000 1.353 204 M HN -0.143 nan 8.290 nan 0.000 0.410 205 L N -0.597 120.254 121.223 -0.619 0.000 2.017 205 L HA -0.222 4.126 4.340 0.013 0.000 0.208 205 L C 2.302 178.508 176.870 -1.107 0.000 1.073 205 L CA 1.600 55.924 54.840 -0.859 0.000 0.745 205 L CB -0.897 40.732 42.059 -0.716 0.000 0.894 205 L HN 0.325 nan 8.230 nan 0.000 0.432 206 F N 0.757 120.277 119.950 -0.716 0.000 2.043 206 F HA -0.347 4.189 4.527 0.014 0.000 0.297 206 F C 2.591 178.130 175.800 -0.435 0.000 1.118 206 F CA 1.491 59.197 58.000 -0.489 0.000 1.202 206 F CB -0.598 38.262 39.000 -0.234 0.000 0.965 206 F HN 0.120 nan 8.300 nan 0.000 0.482 207 I N -0.753 119.746 120.570 -0.118 0.000 2.399 207 I HA -0.260 3.918 4.170 0.013 0.000 0.254 207 I C 2.162 178.141 176.117 -0.230 0.000 1.146 207 I CA 1.280 62.525 61.300 -0.091 0.000 1.412 207 I CB -0.582 37.432 38.000 0.024 0.000 1.076 207 I HN 0.184 nan 8.210 nan 0.000 0.432 208 L N 0.259 121.178 121.223 -0.507 0.000 2.072 208 L HA -0.014 4.334 4.340 0.013 0.000 0.205 208 L C 2.153 178.382 176.870 -1.068 0.000 1.079 208 L CA 1.721 56.046 54.840 -0.858 0.000 0.752 208 L CB -0.588 40.854 42.059 -1.028 0.000 0.906 208 L HN 0.104 nan 8.230 nan 0.000 0.436 209 F N 0.175 119.652 119.950 -0.787 0.000 2.060 209 F HA -0.101 4.434 4.527 0.012 0.000 0.295 209 F C 2.480 178.002 175.800 -0.464 0.000 1.120 209 F CA 1.045 58.621 58.000 -0.706 0.000 1.205 209 F CB -1.374 37.516 39.000 -0.183 0.000 0.986 209 F HN -0.026 nan 8.300 nan 0.000 0.470 210 I N 0.251 120.775 120.570 -0.076 0.000 2.182 210 I HA -0.440 3.738 4.170 0.013 0.000 0.248 210 I C 2.703 178.749 176.117 -0.118 0.000 1.073 210 I CA 1.900 63.158 61.300 -0.070 0.000 1.335 210 I CB -1.017 36.947 38.000 -0.059 0.000 1.031 210 I HN 0.273 nan 8.210 nan 0.000 0.420 211 S N 1.781 117.322 115.700 -0.266 0.000 2.372 211 S HA -0.230 4.248 4.470 0.013 0.000 0.227 211 S C 1.391 175.887 174.600 -0.173 0.000 1.044 211 S CA 2.023 60.062 58.200 -0.268 0.000 1.050 211 S CB -0.558 62.285 63.200 -0.595 0.000 0.901 211 S HN 0.680 nan 8.310 nan 0.000 0.447 212 W N 2.113 123.276 121.300 -0.228 0.000 3.067 212 W HA 0.496 5.163 4.660 0.011 0.000 0.417 212 W C 1.240 177.647 176.519 -0.186 0.000 1.029 212 W CA -0.091 56.953 57.345 -0.502 0.000 1.992 212 W CB -1.587 27.551 29.460 -0.537 0.000 1.122 212 W HN 0.271 nan 8.180 nan 0.000 0.681 213 T N -2.301 112.420 114.554 0.280 0.000 3.025 213 T HA -0.004 4.354 4.350 0.013 0.000 0.270 213 T C 1.822 176.713 174.700 0.317 0.000 1.126 213 T CA 1.290 63.584 62.100 0.324 0.000 1.105 213 T CB -0.399 68.537 68.868 0.113 0.000 0.884 213 T HN 0.245 nan 8.240 nan 0.000 0.522 214 A N 0.450 123.315 122.820 0.076 0.000 2.259 214 A HA 0.218 4.546 4.320 0.013 0.000 0.212 214 A C 1.654 179.344 177.584 0.177 0.000 1.178 214 A CA 0.425 52.493 52.037 0.052 0.000 0.734 214 A CB -1.232 17.736 19.000 -0.054 0.000 0.774 214 A HN 0.715 nan 8.150 nan 0.000 0.481 215 F N -2.929 117.147 119.950 0.210 0.000 2.765 215 F HA 0.057 4.590 4.527 0.011 0.000 0.302 215 F C 1.231 176.837 175.800 -0.323 0.000 1.111 215 F CA -0.468 57.442 58.000 -0.150 0.000 1.359 215 F CB 0.268 39.014 39.000 -0.424 0.000 1.097 215 F HN 0.442 nan 8.300 nan 0.000 0.577 216 W N -0.160 121.239 121.300 0.164 0.000 2.499 216 W HA 0.263 4.929 4.660 0.010 0.000 0.362 216 W C 0.503 177.065 176.519 0.072 0.000 0.945 216 W CA -0.024 57.377 57.345 0.092 0.000 1.721 216 W CB 0.372 29.874 29.460 0.071 0.000 1.156 216 W HN -0.247 nan 8.180 nan 0.000 0.547 217 S N -0.171 115.680 115.700 0.253 0.000 2.689 217 S HA 0.531 5.009 4.470 0.013 0.000 0.306 217 S C 0.373 175.056 174.600 0.138 0.000 1.104 217 S CA 0.088 58.392 58.200 0.172 0.000 0.973 217 S CB 2.332 65.620 63.200 0.147 0.000 1.121 217 S HN -0.068 nan 8.310 nan 0.000 0.523 218 T N 0.479 115.107 114.554 0.123 0.000 3.130 218 T HA 0.245 4.603 4.350 0.013 0.000 0.288 218 T C -0.230 174.562 174.700 0.152 0.000 0.936 218 T CA 0.306 62.479 62.100 0.121 0.000 0.897 218 T CB -0.404 68.515 68.868 0.085 0.000 1.178 218 T HN 0.679 nan 8.240 nan 0.000 0.543 219 S N 1.661 117.443 115.700 0.137 0.000 2.411 219 S HA 0.305 4.783 4.470 0.013 0.000 0.304 219 S C 0.790 175.485 174.600 0.157 0.000 1.098 219 S CA -0.739 57.548 58.200 0.145 0.000 1.068 219 S CB 0.387 63.645 63.200 0.097 0.000 1.032 219 S HN 0.341 nan 8.310 nan 0.000 0.511 220 Y N 3.379 123.713 120.300 0.057 0.000 2.096 220 Y HA -0.307 4.248 4.550 0.009 0.000 0.278 220 Y C 2.055 177.934 175.900 -0.036 0.000 1.192 220 Y CA 2.542 60.622 58.100 -0.034 0.000 1.143 220 Y CB -0.354 37.940 38.460 -0.276 0.000 0.963 220 Y HN 0.745 nan 8.280 nan 0.000 0.505 221 D N -0.322 120.094 120.400 0.026 0.000 2.149 221 D HA -0.159 4.489 4.640 0.013 0.000 0.198 221 D C 1.843 178.105 176.300 -0.063 0.000 0.990 221 D CA 1.476 55.452 54.000 -0.041 0.000 0.839 221 D CB -0.287 40.531 40.800 0.031 0.000 0.948 221 D HN 0.446 nan 8.370 nan 0.000 0.460 222 A N -0.509 122.300 122.820 -0.019 0.000 2.275 222 A HA 0.086 4.414 4.320 0.013 0.000 0.212 222 A C 1.720 179.290 177.584 -0.023 0.000 1.201 222 A CA 0.052 52.082 52.037 -0.012 0.000 0.843 222 A CB 0.035 19.047 19.000 0.019 0.000 0.873 222 A HN 0.081 nan 8.150 nan 0.000 0.492 223 N N -0.207 118.462 118.700 -0.052 0.000 2.409 223 N HA -0.044 4.704 4.740 0.013 0.000 0.174 223 N C 1.869 177.305 175.510 -0.123 0.000 1.037 223 N CA 1.505 54.523 53.050 -0.053 0.000 0.898 223 N CB 0.173 38.661 38.487 0.003 0.000 1.010 223 N HN 0.437 nan 8.380 nan 0.000 0.445 224 V N -1.204 118.565 119.914 -0.242 0.000 2.302 224 V HA -0.058 4.070 4.120 0.013 0.000 0.243 224 V C 1.953 177.983 176.094 -0.108 0.000 1.036 224 V CA 1.728 63.894 62.300 -0.224 0.000 1.020 224 V CB -1.433 30.173 31.823 -0.362 0.000 0.657 224 V HN 0.042 nan 8.190 nan 0.000 0.453 225 T N 1.558 116.055 114.554 -0.095 0.000 2.760 225 T HA -0.197 4.161 4.350 0.013 0.000 0.269 225 T C 1.681 176.365 174.700 -0.028 0.000 1.047 225 T CA 2.411 64.483 62.100 -0.048 0.000 1.139 225 T CB -0.482 68.365 68.868 -0.035 0.000 0.855 225 T HN 0.461 nan 8.240 nan 0.000 0.471 226 L N 0.965 122.170 121.223 -0.030 0.000 1.995 226 L HA 0.131 4.479 4.340 0.013 0.000 0.206 226 L C 2.521 179.392 176.870 0.002 0.000 1.098 226 L CA 1.384 56.216 54.840 -0.012 0.000 0.762 226 L CB -1.100 40.952 42.059 -0.011 0.000 0.900 226 L HN 0.048 nan 8.230 nan 0.000 0.441 227 V N -0.573 119.340 119.914 -0.002 0.000 2.324 227 V HA -0.303 3.825 4.120 0.013 0.000 0.250 227 V C 2.615 178.774 176.094 0.109 0.000 1.060 227 V CA 1.780 64.105 62.300 0.042 0.000 1.042 227 V CB -0.717 31.127 31.823 0.035 0.000 0.650 227 V HN 0.407 nan 8.190 nan 0.000 0.450 228 V N -0.509 119.435 119.914 0.052 0.000 2.307 228 V HA -0.234 3.894 4.120 0.013 0.000 0.245 228 V C 2.603 178.721 176.094 0.040 0.000 1.045 228 V CA 2.359 64.690 62.300 0.052 0.000 1.024 228 V CB -0.317 31.514 31.823 0.012 0.000 0.651 228 V HN 0.587 nan 8.190 nan 0.000 0.449 229 S N 0.186 115.901 115.700 0.024 0.000 2.374 229 S HA -0.259 4.219 4.470 0.013 0.000 0.227 229 S C 2.108 176.728 174.600 0.033 0.000 1.037 229 S CA 2.213 60.424 58.200 0.018 0.000 1.024 229 S CB -0.560 62.645 63.200 0.009 0.000 0.861 229 S HN 0.903 nan 8.310 nan 0.000 0.456 230 T N 1.125 115.725 114.554 0.076 0.000 2.746 230 T HA -0.049 4.309 4.350 0.013 0.000 0.267 230 T C 1.758 176.505 174.700 0.079 0.000 1.039 230 T CA 1.167 63.345 62.100 0.130 0.000 1.142 230 T CB -0.644 68.337 68.868 0.189 0.000 0.866 230 T HN 0.225 nan 8.240 nan 0.000 0.444 231 L N 1.330 122.557 121.223 0.007 0.000 2.013 231 L HA 0.027 4.375 4.340 0.013 0.000 0.212 231 L C 2.381 179.102 176.870 -0.247 0.000 1.073 231 L CA 1.335 55.900 54.840 -0.459 0.000 0.753 231 L CB -1.010 40.926 42.059 -0.205 0.000 0.890 231 L HN 0.328 nan 8.230 nan 0.000 0.432 232 I N -0.199 120.319 120.570 -0.087 0.000 2.091 232 I HA -0.435 3.743 4.170 0.013 0.000 0.240 232 I C 2.576 178.662 176.117 -0.052 0.000 1.046 232 I CA 1.805 63.075 61.300 -0.049 0.000 1.306 232 I CB -0.686 37.299 38.000 -0.025 0.000 1.018 232 I HN 0.451 nan 8.210 nan 0.000 0.404 233 A N -0.626 122.179 122.820 -0.024 0.000 1.986 233 A HA -0.309 4.019 4.320 0.013 0.000 0.220 233 A C 2.270 179.905 177.584 0.085 0.000 1.171 233 A CA 1.925 53.970 52.037 0.014 0.000 0.640 233 A CB -1.126 17.925 19.000 0.085 0.000 0.811 233 A HN 0.616 nan 8.150 nan 0.000 0.451 234 H N -0.060 118.949 119.070 -0.101 0.000 2.389 234 H HA -0.047 4.517 4.556 0.014 0.000 0.299 234 H C 1.891 177.150 175.328 -0.115 0.000 1.081 234 H CA 1.745 57.705 56.048 -0.146 0.000 1.345 234 H CB -0.066 29.364 29.762 -0.552 0.000 1.393 234 H HN 0.509 nan 8.280 nan 0.000 0.520 235 I N 0.843 121.345 120.570 -0.112 0.000 2.286 235 I HA -0.233 3.945 4.170 0.013 0.000 0.248 235 I C 2.966 179.017 176.117 -0.110 0.000 1.115 235 I CA 0.924 62.190 61.300 -0.057 0.000 1.392 235 I CB -0.448 37.566 38.000 0.023 0.000 1.065 235 I HN 0.233 nan 8.210 nan 0.000 0.418 236 A N 0.700 123.427 122.820 -0.154 0.000 1.972 236 A HA -0.179 4.149 4.320 0.013 0.000 0.219 236 A C 2.079 179.442 177.584 -0.368 0.000 1.169 236 A CA 1.560 53.435 52.037 -0.270 0.000 0.635 236 A CB -0.811 17.974 19.000 -0.358 0.000 0.810 236 A HN 0.362 nan 8.150 nan 0.000 0.446 237 F N -0.618 119.212 119.950 -0.199 0.000 2.179 237 F HA -0.027 4.507 4.527 0.013 0.000 0.292 237 F C 2.207 177.858 175.800 -0.249 0.000 1.089 237 F CA 1.170 59.033 58.000 -0.228 0.000 1.295 237 F CB -0.483 38.360 39.000 -0.262 0.000 1.041 237 F HN 0.296 nan 8.300 nan 0.000 0.487 238 N N 1.131 119.735 118.700 -0.161 0.000 2.037 238 N HA -0.241 4.507 4.740 0.013 0.000 0.196 238 N C 1.783 177.258 175.510 -0.058 0.000 1.034 238 N CA 2.033 55.014 53.050 -0.116 0.000 0.861 238 N CB -0.329 38.143 38.487 -0.025 0.000 1.039 238 N HN 0.195 nan 8.380 nan 0.000 0.427 239 I N -0.281 120.249 120.570 -0.068 0.000 2.179 239 I HA -0.237 3.941 4.170 0.013 0.000 0.242 239 I C 2.165 178.225 176.117 -0.095 0.000 1.088 239 I CA 0.599 61.854 61.300 -0.075 0.000 1.357 239 I CB -0.357 37.596 38.000 -0.078 0.000 1.051 239 I HN 0.292 nan 8.210 nan 0.000 0.409 240 L N 0.563 121.716 121.223 -0.117 0.000 2.021 240 L HA -0.236 4.112 4.340 0.013 0.000 0.215 240 L C 2.341 179.153 176.870 -0.096 0.000 1.074 240 L CA 1.946 56.716 54.840 -0.117 0.000 0.760 240 L CB -0.563 41.413 42.059 -0.138 0.000 0.889 240 L HN -0.003 nan 8.230 nan 0.000 0.433 241 V N -0.373 119.493 119.914 -0.079 0.000 2.323 241 V HA -0.240 3.888 4.120 0.013 0.000 0.244 241 V C 2.472 178.478 176.094 -0.146 0.000 1.041 241 V CA 1.747 63.991 62.300 -0.093 0.000 1.025 241 V CB -0.583 31.209 31.823 -0.052 0.000 0.656 241 V HN 0.625 nan 8.190 nan 0.000 0.451 242 E N -0.495 119.629 120.200 -0.126 0.000 2.510 242 E HA -0.187 4.171 4.350 0.013 0.000 0.202 242 E C 1.843 178.351 176.600 -0.154 0.000 1.072 242 E CA 1.288 57.600 56.400 -0.146 0.000 0.883 242 E CB 0.067 29.708 29.700 -0.099 0.000 0.818 242 E HN 0.619 nan 8.360 nan 0.000 0.548 243 T N 0.951 115.422 114.554 -0.138 0.000 2.755 243 T HA -0.037 4.321 4.350 0.013 0.000 0.251 243 T C 0.892 175.509 174.700 -0.137 0.000 1.044 243 T CA 0.712 62.739 62.100 -0.122 0.000 1.154 243 T CB -0.071 68.739 68.868 -0.097 0.000 0.866 243 T HN 0.213 nan 8.240 nan 0.000 0.416 244 N N 2.292 120.910 118.700 -0.137 0.000 2.926 244 N HA 0.208 4.956 4.740 0.013 0.000 0.284 244 N C -0.957 174.408 175.510 -0.241 0.000 1.303 244 N CA 0.227 53.206 53.050 -0.119 0.000 1.062 244 N CB -0.071 38.387 38.487 -0.049 0.000 1.389 244 N HN 0.164 nan 8.380 nan 0.000 0.538 245 L N 0.966 121.998 121.223 -0.319 0.000 2.795 245 L HA 0.303 4.651 4.340 0.013 0.000 0.260 245 L C -2.471 174.144 176.870 -0.425 0.000 0.935 245 L CA -1.620 52.887 54.840 -0.555 0.000 0.985 245 L CB 2.299 43.960 42.059 -0.663 0.000 1.433 245 L HN -0.019 nan 8.230 nan 0.000 0.447 246 P HA 0.166 nan 4.420 nan 0.000 0.272 246 P C -0.810 176.349 177.300 -0.235 0.000 1.240 246 P CA -0.454 62.503 63.100 -0.238 0.000 0.791 246 P CB 0.565 32.197 31.700 -0.112 0.000 0.978 247 K N 1.126 121.434 120.400 -0.153 0.000 2.243 247 K HA 0.116 4.444 4.320 0.013 0.000 0.232 247 K C 0.327 176.825 176.600 -0.171 0.000 1.237 247 K CA 0.128 56.322 56.287 -0.156 0.000 1.161 247 K CB -1.537 30.900 32.500 -0.106 0.000 1.505 247 K HN 0.514 nan 8.250 nan 0.000 0.271 248 T N 0.057 114.442 114.554 -0.281 0.000 2.923 248 T HA 0.013 4.371 4.350 0.013 0.000 0.304 248 T C -1.139 173.330 174.700 -0.384 0.000 1.044 248 T CA -0.895 60.903 62.100 -0.504 0.000 1.141 248 T CB 0.367 68.564 68.868 -1.118 0.000 1.023 248 T HN 0.260 nan 8.240 nan 0.000 0.533 249 P HA 0.160 nan 4.420 nan 0.000 0.253 249 P C -0.508 176.814 177.300 0.036 0.000 1.260 249 P CA 0.022 63.099 63.100 -0.038 0.000 0.800 249 P CB -0.369 31.377 31.700 0.075 0.000 1.162 250 Y N -3.008 117.320 120.300 0.046 0.000 2.669 250 Y HA 0.751 5.309 4.550 0.013 0.000 0.335 250 Y C -0.374 175.576 175.900 0.084 0.000 1.116 250 Y CA -2.353 55.783 58.100 0.061 0.000 1.081 250 Y CB 0.517 39.027 38.460 0.084 0.000 1.297 250 Y HN -0.330 nan 8.280 nan 0.000 0.484 251 M N 2.746 122.574 119.600 0.380 0.000 2.108 251 M HA 0.310 4.798 4.480 0.013 0.000 0.354 251 M C -0.236 176.379 176.300 0.525 0.000 1.229 251 M CA -0.149 55.338 55.300 0.311 0.000 1.081 251 M CB 0.900 33.656 32.600 0.260 0.000 1.606 251 M HN 0.821 nan 8.290 nan 0.000 0.467 252 T N 4.301 119.044 114.554 0.316 0.000 2.832 252 T HA 0.129 4.487 4.350 0.013 0.000 0.296 252 T C 0.835 175.617 174.700 0.136 0.000 0.968 252 T CA -0.119 62.173 62.100 0.319 0.000 1.107 252 T CB 0.218 69.182 68.868 0.160 0.000 0.916 252 T HN 0.694 nan 8.240 nan 0.000 0.517 253 Y N 4.207 124.312 120.300 -0.324 0.000 2.014 253 Y HA -0.205 4.353 4.550 0.014 0.000 0.272 253 Y C 2.657 178.426 175.900 -0.218 0.000 1.164 253 Y CA 2.753 60.257 58.100 -0.994 0.000 1.114 253 Y CB -1.014 36.960 38.460 -0.809 0.000 0.961 253 Y HN 0.750 nan 8.280 nan 0.000 0.489 254 T N -0.276 114.248 114.554 -0.051 0.000 2.778 254 T HA -0.182 4.176 4.350 0.013 0.000 0.269 254 T C 1.756 176.425 174.700 -0.052 0.000 1.050 254 T CA 1.601 63.669 62.100 -0.055 0.000 1.137 254 T CB -0.961 68.074 68.868 0.279 0.000 0.860 254 T HN 0.639 nan 8.240 nan 0.000 0.468 255 G N -0.352 108.453 108.800 0.008 0.000 2.712 255 G HA2 0.259 4.227 3.960 0.013 0.000 0.212 255 G HA3 0.259 4.227 3.960 0.013 0.000 0.212 255 G C 1.602 176.569 174.900 0.112 0.000 1.142 255 G CA 0.758 45.891 45.100 0.054 0.000 0.789 255 G HN 0.558 nan 8.290 nan 0.000 0.535 256 A N 1.768 124.626 122.820 0.064 0.000 1.832 256 A HA 0.049 4.377 4.320 0.013 0.000 0.214 256 A C 2.363 180.058 177.584 0.185 0.000 1.204 256 A CA 1.375 53.519 52.037 0.180 0.000 0.606 256 A CB -0.560 18.596 19.000 0.261 0.000 0.849 256 A HN 0.652 nan 8.150 nan 0.000 0.445 257 I N -1.924 118.622 120.570 -0.040 0.000 2.361 257 I HA -0.151 4.027 4.170 0.013 0.000 0.251 257 I C 2.152 178.341 176.117 0.121 0.000 1.133 257 I CA 1.879 63.166 61.300 -0.023 0.000 1.413 257 I CB -0.235 37.642 38.000 -0.205 0.000 1.073 257 I HN 0.312 nan 8.210 nan 0.000 0.424 258 I N -0.050 120.605 120.570 0.141 0.000 2.756 258 I HA -0.220 3.958 4.170 0.013 0.000 0.262 258 I C 1.981 178.379 176.117 0.467 0.000 1.225 258 I CA 1.189 62.636 61.300 0.245 0.000 1.472 258 I CB 0.011 38.095 38.000 0.140 0.000 1.094 258 I HN 0.448 nan 8.210 nan 0.000 0.454 259 F N -0.287 119.838 119.950 0.292 0.000 2.553 259 F HA 0.079 4.615 4.527 0.014 0.000 0.282 259 F C 2.049 178.065 175.800 0.360 0.000 1.089 259 F CA 0.349 58.590 58.000 0.401 0.000 1.411 259 F CB -0.128 39.005 39.000 0.221 0.000 1.125 259 F HN -0.112 nan 8.300 nan 0.000 0.610 260 M N 0.719 120.528 119.600 0.349 0.000 2.089 260 M HA -0.241 4.247 4.480 0.013 0.000 0.257 260 M C 1.927 178.380 176.300 0.256 0.000 1.071 260 M CA 1.930 57.386 55.300 0.260 0.000 1.096 260 M CB -0.450 32.294 32.600 0.239 0.000 1.330 260 M HN 0.238 nan 8.290 nan 0.000 0.403 261 I N 0.128 120.821 120.570 0.206 0.000 2.113 261 I HA -0.355 3.823 4.170 0.013 0.000 0.242 261 I C 2.266 178.463 176.117 0.134 0.000 1.064 261 I CA 1.949 63.320 61.300 0.118 0.000 1.320 261 I CB -1.849 36.077 38.000 -0.123 0.000 1.028 261 I HN 0.355 nan 8.210 nan 0.000 0.406 262 Y N 0.471 120.747 120.300 -0.041 0.000 2.181 262 Y HA -0.274 4.284 4.550 0.013 0.000 0.284 262 Y C 2.422 178.363 175.900 0.068 0.000 1.179 262 Y CA 1.207 59.268 58.100 -0.064 0.000 1.179 262 Y CB -0.537 37.794 38.460 -0.216 0.000 0.973 262 Y HN 0.106 nan 8.280 nan 0.000 0.519 263 L N -1.727 119.608 121.223 0.186 0.000 2.046 263 L HA -0.202 4.146 4.340 0.013 0.000 0.208 263 L C 2.004 178.984 176.870 0.183 0.000 1.077 263 L CA 1.577 56.520 54.840 0.172 0.000 0.747 263 L CB -1.512 40.598 42.059 0.085 0.000 0.896 263 L HN 0.139 nan 8.230 nan 0.000 0.432 264 F N -2.288 117.702 119.950 0.066 0.000 2.451 264 F HA -0.183 4.352 4.527 0.013 0.000 0.299 264 F C 2.122 177.899 175.800 -0.038 0.000 1.101 264 F CA 0.820 58.793 58.000 -0.045 0.000 1.436 264 F CB -0.686 38.345 39.000 0.051 0.000 1.074 264 F HN 0.065 nan 8.300 nan 0.000 0.553 265 Y N -2.642 117.753 120.300 0.159 0.000 2.397 265 Y HA -0.089 4.469 4.550 0.013 0.000 0.292 265 Y C 2.197 178.218 175.900 0.202 0.000 1.115 265 Y CA 0.619 58.786 58.100 0.112 0.000 1.208 265 Y CB -0.404 38.052 38.460 -0.006 0.000 1.046 265 Y HN 0.011 nan 8.280 nan 0.000 0.552 266 F N 0.116 120.183 119.950 0.195 0.000 2.074 266 F HA -0.162 4.374 4.527 0.015 0.000 0.293 266 F C 2.528 178.403 175.800 0.124 0.000 1.116 266 F CA 1.523 59.605 58.000 0.137 0.000 1.212 266 F CB -0.990 38.063 39.000 0.089 0.000 0.998 266 F HN -0.109 nan 8.300 nan 0.000 0.471 267 V N 0.062 120.025 119.914 0.082 0.000 2.392 267 V HA -0.166 3.962 4.120 0.013 0.000 0.249 267 V C 2.378 178.625 176.094 0.255 0.000 1.059 267 V CA 1.694 64.013 62.300 0.032 0.000 1.051 267 V CB -1.919 29.892 31.823 -0.019 0.000 0.658 267 V HN 0.397 nan 8.190 nan 0.000 0.455 268 A N 0.573 123.616 122.820 0.371 0.000 1.870 268 A HA -0.210 4.118 4.320 0.013 0.000 0.219 268 A C 2.473 180.263 177.584 0.342 0.000 1.224 268 A CA 3.155 55.565 52.037 0.621 0.000 0.650 268 A CB -1.374 17.873 19.000 0.413 0.000 0.836 268 A HN 0.560 nan 8.150 nan 0.000 0.454 269 V N 0.611 120.632 119.914 0.179 0.000 2.231 269 V HA -0.337 3.791 4.120 0.013 0.000 0.250 269 V C 2.484 178.614 176.094 0.061 0.000 1.058 269 V CA 2.183 64.538 62.300 0.090 0.000 1.022 269 V CB -0.741 31.100 31.823 0.030 0.000 0.640 269 V HN 0.567 nan 8.190 nan 0.000 0.445 270 I N -0.151 120.380 120.570 -0.065 0.000 2.091 270 I HA -0.317 3.861 4.170 0.013 0.000 0.240 270 I C 2.595 178.751 176.117 0.065 0.000 1.046 270 I CA 2.182 63.443 61.300 -0.066 0.000 1.306 270 I CB -1.504 36.417 38.000 -0.132 0.000 1.018 270 I HN 0.516 nan 8.210 nan 0.000 0.404 271 E N 1.316 121.598 120.200 0.136 0.000 2.021 271 E HA -0.228 4.130 4.350 0.013 0.000 0.200 271 E C 2.305 179.014 176.600 0.182 0.000 1.015 271 E CA 2.862 59.341 56.400 0.132 0.000 0.824 271 E CB -0.380 29.392 29.700 0.121 0.000 0.762 271 E HN 0.399 nan 8.360 nan 0.000 0.454 272 V N -0.382 119.687 119.914 0.257 0.000 2.380 272 V HA -0.245 3.883 4.120 0.013 0.000 0.251 272 V C 2.361 178.672 176.094 0.363 0.000 1.063 272 V CA 2.639 65.108 62.300 0.283 0.000 1.055 272 V CB -1.497 30.459 31.823 0.221 0.000 0.657 272 V HN 0.156 nan 8.190 nan 0.000 0.455 273 T N 0.208 114.960 114.554 0.330 0.000 2.746 273 T HA -0.107 4.251 4.350 0.013 0.000 0.267 273 T C 1.925 176.739 174.700 0.191 0.000 1.039 273 T CA 1.897 64.192 62.100 0.324 0.000 1.142 273 T CB -0.240 68.747 68.868 0.198 0.000 0.866 273 T HN 0.409 nan 8.240 nan 0.000 0.444 274 V N 1.696 121.698 119.914 0.147 0.000 2.302 274 V HA -0.097 4.031 4.120 0.013 0.000 0.243 274 V C 2.557 178.718 176.094 0.111 0.000 1.036 274 V CA 1.444 63.815 62.300 0.117 0.000 1.020 274 V CB -0.615 31.246 31.823 0.063 0.000 0.657 274 V HN 0.474 nan 8.190 nan 0.000 0.453 275 Q N -0.484 119.374 119.800 0.097 0.000 2.585 275 Q HA -0.286 4.062 4.340 0.013 0.000 0.219 275 Q C 1.732 177.797 176.000 0.108 0.000 0.984 275 Q CA 2.035 57.880 55.803 0.071 0.000 0.915 275 Q CB -0.181 28.597 28.738 0.066 0.000 0.967 275 Q HN 0.883 nan 8.270 nan 0.000 0.530 276 H N -1.551 117.534 119.070 0.026 0.000 2.481 276 H HA 0.020 4.581 4.556 0.008 0.000 0.291 276 H C 1.374 176.670 175.328 -0.054 0.000 1.009 276 H CA 0.625 56.636 56.048 -0.061 0.000 1.282 276 H CB -0.257 29.341 29.762 -0.273 0.000 1.457 276 H HN 0.264 nan 8.280 nan 0.000 0.525 277 Y N 0.557 120.803 120.300 -0.090 0.000 2.274 277 Y HA -0.142 4.417 4.550 0.015 0.000 0.290 277 Y C 1.805 177.624 175.900 -0.135 0.000 1.145 277 Y CA 1.281 59.309 58.100 -0.121 0.000 1.203 277 Y CB 0.078 38.509 38.460 -0.047 0.000 0.984 277 Y HN 0.198 nan 8.280 nan 0.000 0.533 278 L N 0.242 121.430 121.223 -0.059 0.000 2.007 278 L HA -0.220 4.128 4.340 0.013 0.000 0.205 278 L C 2.513 179.274 176.870 -0.181 0.000 1.073 278 L CA 1.696 56.462 54.840 -0.123 0.000 0.744 278 L CB -0.664 41.364 42.059 -0.052 0.000 0.898 278 L HN 0.102 nan 8.230 nan 0.000 0.435 279 K N 0.494 120.795 120.400 -0.165 0.000 2.286 279 K HA -0.165 4.163 4.320 0.013 0.000 0.203 279 K C 1.629 178.085 176.600 -0.240 0.000 1.045 279 K CA 1.747 57.932 56.287 -0.171 0.000 0.935 279 K CB 0.121 32.543 32.500 -0.130 0.000 0.737 279 K HN 0.396 nan 8.250 nan 0.000 0.460 280 V N -2.784 116.923 119.914 -0.346 0.000 3.431 280 V HA 0.136 4.264 4.120 0.013 0.000 0.253 280 V C 0.972 176.881 176.094 -0.309 0.000 1.184 280 V CA 0.267 62.365 62.300 -0.338 0.000 1.104 280 V CB 0.193 31.763 31.823 -0.422 0.000 0.799 280 V HN 0.093 nan 8.190 nan 0.000 0.462 281 E N 1.661 121.637 120.200 -0.374 0.000 2.322 281 E HA 0.161 4.519 4.350 0.013 0.000 0.195 281 E C 0.353 176.828 176.600 -0.208 0.000 1.198 281 E CA 0.304 56.500 56.400 -0.341 0.000 1.132 281 E CB -0.253 29.176 29.700 -0.453 0.000 1.213 281 E HN 0.620 nan 8.360 nan 0.000 0.450 282 S N 1.200 116.796 115.700 -0.174 0.000 3.317 282 S HA -0.241 4.237 4.470 0.013 0.000 0.358 282 S C 0.460 174.996 174.600 -0.107 0.000 0.945 282 S CA 0.874 59.000 58.200 -0.123 0.000 1.279 282 S CB -0.879 62.261 63.200 -0.099 0.000 0.905 282 S HN 0.540 nan 8.310 nan 0.000 0.507 283 Q N -0.873 118.860 119.800 -0.112 0.000 2.706 283 Q HA 0.201 4.549 4.340 0.013 0.000 0.335 283 Q C -2.405 173.546 176.000 -0.083 0.000 0.796 283 Q CA -1.332 54.417 55.803 -0.090 0.000 1.046 283 Q CB 0.741 29.424 28.738 -0.091 0.000 1.448 283 Q HN 0.232 nan 8.270 nan 0.000 0.385 284 P HA -0.056 nan 4.420 nan 0.000 0.226 284 P C 1.051 178.313 177.300 -0.063 0.000 1.153 284 P CA 1.114 64.172 63.100 -0.070 0.000 0.777 284 P CB 0.212 31.875 31.700 -0.062 0.000 0.794 285 A N 0.120 122.904 122.820 -0.060 0.000 1.915 285 A HA -0.308 4.020 4.320 0.013 0.000 0.220 285 A C 2.398 179.945 177.584 -0.061 0.000 1.198 285 A CA 2.403 54.406 52.037 -0.056 0.000 0.647 285 A CB -1.048 17.922 19.000 -0.051 0.000 0.825 285 A HN 0.064 nan 8.150 nan 0.000 0.456 286 R N -1.117 119.345 120.500 -0.063 0.000 2.057 286 R HA 0.258 4.606 4.340 0.013 0.000 0.224 286 R C 2.445 178.700 176.300 -0.075 0.000 1.136 286 R CA 1.510 57.571 56.100 -0.065 0.000 0.968 286 R CB -0.981 29.285 30.300 -0.056 0.000 0.863 286 R HN 0.410 nan 8.270 nan 0.000 0.433 287 A N 0.594 123.372 122.820 -0.070 0.000 1.881 287 A HA -0.231 4.097 4.320 0.013 0.000 0.219 287 A C 2.125 179.657 177.584 -0.086 0.000 1.215 287 A CA 2.343 54.339 52.037 -0.067 0.000 0.648 287 A CB -1.319 17.646 19.000 -0.058 0.000 0.832 287 A HN 0.452 nan 8.150 nan 0.000 0.455 288 A N -1.341 121.428 122.820 -0.084 0.000 2.252 288 A HA 0.286 4.614 4.320 0.013 0.000 0.207 288 A C 2.033 179.542 177.584 -0.125 0.000 1.194 288 A CA 1.409 53.385 52.037 -0.101 0.000 0.809 288 A CB -0.535 18.419 19.000 -0.077 0.000 0.814 288 A HN 0.580 nan 8.150 nan 0.000 0.482 289 S N -0.559 115.069 115.700 -0.121 0.000 2.412 289 S HA 0.045 4.523 4.470 0.013 0.000 0.223 289 S C 1.819 176.313 174.600 -0.177 0.000 1.048 289 S CA 0.605 58.725 58.200 -0.133 0.000 0.954 289 S CB -0.337 62.801 63.200 -0.103 0.000 0.840 289 S HN 0.483 nan 8.310 nan 0.000 0.503 290 I N 1.732 122.199 120.570 -0.173 0.000 2.045 290 I HA -0.208 3.970 4.170 0.013 0.000 0.233 290 I C 2.533 178.444 176.117 -0.343 0.000 1.048 290 I CA 1.860 63.025 61.300 -0.225 0.000 1.313 290 I CB -1.205 36.694 38.000 -0.167 0.000 1.043 290 I HN 0.347 nan 8.210 nan 0.000 0.393 291 T N 0.634 115.003 114.554 -0.308 0.000 2.684 291 T HA -0.290 4.068 4.350 0.013 0.000 0.267 291 T C 2.023 176.417 174.700 -0.511 0.000 1.032 291 T CA 1.356 63.218 62.100 -0.397 0.000 1.155 291 T CB -0.442 68.299 68.868 -0.212 0.000 0.857 291 T HN 0.204 nan 8.240 nan 0.000 0.457 292 R N 1.020 121.293 120.500 -0.377 0.000 2.103 292 R HA -0.011 4.337 4.340 0.013 0.000 0.242 292 R C 2.645 178.699 176.300 -0.410 0.000 1.142 292 R CA 1.890 57.774 56.100 -0.361 0.000 0.960 292 R CB -0.978 29.182 30.300 -0.233 0.000 0.858 292 R HN 0.544 nan 8.270 nan 0.000 0.439 293 A N -0.606 121.971 122.820 -0.406 0.000 1.911 293 A HA 0.004 4.332 4.320 0.013 0.000 0.212 293 A C 2.282 179.521 177.584 -0.575 0.000 1.189 293 A CA 1.033 52.836 52.037 -0.389 0.000 0.639 293 A CB -0.391 18.434 19.000 -0.292 0.000 0.839 293 A HN 0.283 nan 8.150 nan 0.000 0.449 294 S N 0.734 115.937 115.700 -0.828 0.000 2.393 294 S HA -0.293 4.185 4.470 0.013 0.000 0.234 294 S C 1.898 175.645 174.600 -1.421 0.000 1.064 294 S CA 2.055 59.383 58.200 -1.454 0.000 1.088 294 S CB -0.550 61.429 63.200 -2.035 0.000 0.939 294 S HN 0.795 nan 8.310 nan 0.000 0.448 295 R N 0.171 119.994 120.500 -1.128 0.000 2.377 295 R HA 0.112 4.460 4.340 0.013 0.000 0.207 295 R C 1.192 177.284 176.300 -0.347 0.000 1.075 295 R CA 0.737 56.395 56.100 -0.738 0.000 1.035 295 R CB -0.189 29.309 30.300 -1.337 0.000 0.857 295 R HN 0.339 nan 8.270 nan 0.000 0.475 296 I N 0.031 120.376 120.570 -0.374 0.000 3.873 296 I HA 0.170 4.348 4.170 0.013 0.000 0.284 296 I C 2.174 178.201 176.117 -0.150 0.000 1.186 296 I CA 0.667 61.854 61.300 -0.188 0.000 1.362 296 I CB -0.553 37.358 38.000 -0.148 0.000 1.432 296 I HN 0.191 nan 8.210 nan 0.000 0.454 297 A N 1.176 123.870 122.820 -0.211 0.000 1.865 297 A HA -0.206 4.122 4.320 0.013 0.000 0.217 297 A C 2.296 179.980 177.584 0.167 0.000 1.191 297 A CA 1.588 53.598 52.037 -0.045 0.000 0.623 297 A CB -1.158 17.794 19.000 -0.081 0.000 0.826 297 A HN 0.335 nan 8.150 nan 0.000 0.444 298 F N 0.168 119.998 119.950 -0.201 0.000 2.025 298 F HA -0.172 4.363 4.527 0.014 0.000 0.297 298 F C -0.059 175.719 175.800 -0.037 0.000 1.132 298 F CA 1.472 59.392 58.000 -0.134 0.000 1.191 298 F CB -1.489 37.280 39.000 -0.385 0.000 0.963 298 F HN 0.204 nan 8.300 nan 0.000 0.481 299 P HA -0.160 nan 4.420 nan 0.000 0.216 299 P C 1.709 179.167 177.300 0.264 0.000 1.153 299 P CA 1.329 64.478 63.100 0.081 0.000 0.858 299 P CB -0.081 31.597 31.700 -0.036 0.000 0.789 300 V N -0.199 119.825 119.914 0.184 0.000 2.216 300 V HA -0.221 3.907 4.120 0.013 0.000 0.242 300 V C 2.459 178.714 176.094 0.268 0.000 1.042 300 V CA 2.110 64.520 62.300 0.184 0.000 0.991 300 V CB -1.454 30.434 31.823 0.109 0.000 0.633 300 V HN -0.087 nan 8.190 nan 0.000 0.449 301 V N -0.326 119.765 119.914 0.295 0.000 2.511 301 V HA -0.334 3.794 4.120 0.013 0.000 0.257 301 V C 2.064 178.481 176.094 0.538 0.000 1.088 301 V CA 2.539 65.046 62.300 0.345 0.000 1.098 301 V CB -1.054 30.941 31.823 0.285 0.000 0.674 301 V HN 0.523 nan 8.190 nan 0.000 0.470 302 F N 0.711 120.961 119.950 0.500 0.000 2.009 302 F HA -0.113 4.423 4.527 0.015 0.000 0.293 302 F C 2.138 178.019 175.800 0.135 0.000 1.156 302 F CA 1.891 60.007 58.000 0.194 0.000 1.168 302 F CB -0.584 38.471 39.000 0.092 0.000 0.981 302 F HN 0.118 nan 8.300 nan 0.000 0.475 303 L N 0.177 121.591 121.223 0.319 0.000 2.270 303 L HA -0.205 4.143 4.340 0.013 0.000 0.217 303 L C 1.884 178.794 176.870 0.066 0.000 1.107 303 L CA 1.554 56.486 54.840 0.154 0.000 0.772 303 L CB -0.965 41.228 42.059 0.224 0.000 0.902 303 L HN 0.376 nan 8.230 nan 0.000 0.439 304 L N -0.632 120.657 121.223 0.111 0.000 2.034 304 L HA 0.061 4.409 4.340 0.013 0.000 0.203 304 L C 2.591 179.500 176.870 0.066 0.000 1.074 304 L CA 1.821 56.715 54.840 0.090 0.000 0.748 304 L CB -0.940 41.192 42.059 0.121 0.000 0.905 304 L HN 0.246 nan 8.230 nan 0.000 0.439 305 A N -0.622 122.249 122.820 0.084 0.000 1.940 305 A HA -0.282 4.046 4.320 0.013 0.000 0.219 305 A C 2.087 179.670 177.584 -0.002 0.000 1.176 305 A CA 2.327 54.409 52.037 0.075 0.000 0.631 305 A CB -0.997 18.099 19.000 0.161 0.000 0.814 305 A HN 0.608 nan 8.150 nan 0.000 0.446 306 N N -0.657 117.950 118.700 -0.154 0.000 2.188 306 N HA -0.034 4.714 4.740 0.013 0.000 0.184 306 N C 1.483 177.011 175.510 0.030 0.000 1.018 306 N CA 1.243 54.212 53.050 -0.134 0.000 0.858 306 N CB -0.282 38.016 38.487 -0.316 0.000 0.989 306 N HN 0.512 nan 8.380 nan 0.000 0.426 307 I N 0.418 121.010 120.570 0.035 0.000 2.179 307 I HA -0.239 3.939 4.170 0.013 0.000 0.242 307 I C 1.567 177.778 176.117 0.156 0.000 1.088 307 I CA 0.667 62.016 61.300 0.082 0.000 1.357 307 I CB -0.131 37.898 38.000 0.047 0.000 1.051 307 I HN 0.159 nan 8.210 nan 0.000 0.409 308 I N -0.215 120.432 120.570 0.130 0.000 2.127 308 I HA -0.293 3.885 4.170 0.013 0.000 0.241 308 I C 2.464 178.751 176.117 0.284 0.000 1.075 308 I CA 1.689 63.096 61.300 0.178 0.000 1.334 308 I CB -1.323 36.757 38.000 0.133 0.000 1.040 308 I HN 0.202 nan 8.210 nan 0.000 0.405 309 L N 0.982 122.362 121.223 0.261 0.000 1.948 309 L HA -0.118 4.230 4.340 0.013 0.000 0.212 309 L C 2.699 179.896 176.870 0.545 0.000 1.074 309 L CA 2.326 57.398 54.840 0.386 0.000 0.753 309 L CB -1.163 41.091 42.059 0.325 0.000 0.888 309 L HN 0.252 nan 8.230 nan 0.000 0.432 310 A N -0.804 122.294 122.820 0.464 0.000 1.909 310 A HA -0.387 3.941 4.320 0.013 0.000 0.221 310 A C 2.325 180.098 177.584 0.315 0.000 1.223 310 A CA 2.655 54.894 52.037 0.338 0.000 0.658 310 A CB -1.494 17.558 19.000 0.086 0.000 0.831 310 A HN 0.554 nan 8.150 nan 0.000 0.462 311 F N -0.023 120.032 119.950 0.174 0.000 2.051 311 F HA -0.153 4.382 4.527 0.013 0.000 0.296 311 F C 1.870 177.801 175.800 0.219 0.000 1.122 311 F CA 1.959 60.056 58.000 0.161 0.000 1.201 311 F CB -0.525 38.540 39.000 0.109 0.000 0.978 311 F HN 0.195 nan 8.300 nan 0.000 0.472 312 L N -0.371 121.008 121.223 0.261 0.000 2.151 312 L HA -0.264 4.084 4.340 0.013 0.000 0.215 312 L C 1.715 178.525 176.870 -0.100 0.000 1.084 312 L CA 1.904 56.766 54.840 0.037 0.000 0.764 312 L CB -1.078 41.031 42.059 0.083 0.000 0.891 312 L HN 0.272 nan 8.230 nan 0.000 0.435 313 F N -2.735 117.295 119.950 0.134 0.000 2.287 313 F HA 0.002 4.537 4.527 0.013 0.000 0.276 313 F C 1.964 177.790 175.800 0.043 0.000 1.047 313 F CA 0.926 59.013 58.000 0.145 0.000 1.194 313 F CB -0.510 38.688 39.000 0.330 0.000 1.118 313 F HN -0.121 nan 8.300 nan 0.000 0.556 314 F N 0.194 120.173 119.950 0.049 0.000 2.206 314 F HA 0.061 4.596 4.527 0.013 0.000 0.298 314 F C 2.525 178.251 175.800 -0.123 0.000 1.090 314 F CA 1.045 59.002 58.000 -0.072 0.000 1.323 314 F CB -1.539 37.358 39.000 -0.171 0.000 1.028 314 F HN -0.026 nan 8.300 nan 0.000 0.492 315 G N -1.652 107.123 108.800 -0.042 0.000 2.776 315 G HA2 -0.034 3.934 3.960 0.013 0.000 0.209 315 G HA3 -0.034 3.934 3.960 0.013 0.000 0.209 315 G C 0.113 174.787 174.900 -0.377 0.000 1.145 315 G CA 0.185 45.100 45.100 -0.309 0.000 0.791 315 G HN 0.277 nan 8.290 nan 0.000 0.530 316 F N 0.000 119.721 119.950 -0.381 0.000 2.286 316 F HA 0.000 4.535 4.527 0.013 0.000 0.279 316 F CA 0.000 57.836 58.000 -0.273 0.000 1.383 316 F CB 0.000 38.827 39.000 -0.288 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574