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 1nto_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRAVRLVEIG KPLSLQEIGV PKPKGPQVLI KVEAAGVCHS DVHMRQGRFG DATA SEQUENCE NLRIVEDLGV KLPVTLGHEI AGKIEEVGDE VVGYSKGDLV AVNPWQGEGN DATA SEQUENCE CYYCRIGEEH LCDSPRWLGI NFDGAYAEYV IVPHYKYMYK LRRLNAVEAA DATA SEQUENCE PLTCSGITTY RAVRKASLDP TKTLLVVGAG GGLGTMAVQI AKAVSGATII DATA SEQUENCE GVDVREEAVE AAKRAGADYV INASMQDPLA EIRRITESKG VDAVIDLNYS DATA SEQUENCE EKTLSVYPKA LAKQGKYVMV GLFGADLHYH APLITLSEIQ FVGSLVGNQS DATA SEQUENCE DFLGIMRLAE AGKVKPMITK TMKLEEANEA IDNLENFKAI GRQVLIP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.348 176.300 0.079 0.000 1.140 1 M CA 0.000 55.373 55.300 0.122 0.000 0.988 1 M CB 0.000 32.736 32.600 0.226 0.000 1.302 2 R N 1.568 122.104 120.500 0.060 0.000 2.438 2 R HA 0.776 5.117 4.340 0.002 0.000 0.287 2 R C -0.590 175.737 176.300 0.045 0.000 1.077 2 R CA -0.013 56.110 56.100 0.039 0.000 1.034 2 R CB 1.181 31.491 30.300 0.017 0.000 0.993 2 R HN 0.775 nan 8.270 nan 0.000 0.459 3 A N 2.680 125.529 122.820 0.049 0.000 2.437 3 A HA 0.386 4.707 4.320 0.002 0.000 0.293 3 A C -0.801 176.826 177.584 0.073 0.000 1.038 3 A CA -0.735 51.342 52.037 0.066 0.000 0.708 3 A CB 1.641 20.681 19.000 0.066 0.000 1.251 3 A HN 0.425 nan 8.150 nan 0.000 0.409 4 V N 3.719 123.699 119.914 0.111 0.000 2.385 4 V HA 0.487 4.608 4.120 0.002 0.000 0.269 4 V C 0.292 176.479 176.094 0.155 0.000 1.043 4 V CA -0.128 62.249 62.300 0.129 0.000 0.906 4 V CB 0.566 32.474 31.823 0.141 0.000 0.995 4 V HN 0.932 nan 8.190 nan 0.000 0.467 5 R N 3.863 124.422 120.500 0.097 0.000 2.854 5 R HA 0.647 4.988 4.340 0.002 0.000 0.271 5 R C -1.259 175.075 176.300 0.055 0.000 0.994 5 R CA -1.174 54.965 56.100 0.065 0.000 0.945 5 R CB 2.041 32.365 30.300 0.040 0.000 1.194 5 R HN 0.490 nan 8.270 nan 0.000 0.476 6 L N 2.376 123.620 121.223 0.035 0.000 2.302 6 L HA 0.191 4.532 4.340 0.002 0.000 0.285 6 L C 0.040 176.923 176.870 0.022 0.000 1.090 6 L CA 0.195 55.055 54.840 0.033 0.000 0.866 6 L CB 1.226 43.302 42.059 0.029 0.000 1.244 6 L HN 0.605 nan 8.230 nan 0.000 0.435 7 V N 3.259 123.188 119.914 0.024 0.000 3.590 7 V HA 0.253 4.374 4.120 0.002 0.000 0.265 7 V C 0.637 176.740 176.094 0.014 0.000 1.239 7 V CA 0.281 62.590 62.300 0.016 0.000 1.117 7 V CB -0.660 31.173 31.823 0.016 0.000 0.818 7 V HN 0.820 nan 8.190 nan 0.000 0.451 8 E N -0.131 120.081 120.200 0.019 0.000 2.381 8 E HA 0.354 4.705 4.350 0.002 0.000 0.286 8 E C -1.102 175.513 176.600 0.025 0.000 0.960 8 E CA -0.659 55.752 56.400 0.019 0.000 0.793 8 E CB 1.945 31.655 29.700 0.017 0.000 1.225 8 E HN 0.205 nan 8.360 nan 0.000 0.420 9 I N 2.889 123.474 120.570 0.025 0.000 2.993 9 I HA 0.074 4.245 4.170 0.002 0.000 0.286 9 I C 1.664 177.800 176.117 0.032 0.000 1.215 9 I CA 1.619 62.938 61.300 0.032 0.000 1.393 9 I CB 0.278 38.297 38.000 0.031 0.000 1.371 9 I HN 1.033 nan 8.210 nan 0.000 0.602 10 G N 3.818 112.640 108.800 0.037 0.000 4.236 10 G HA2 -0.385 3.576 3.960 0.002 0.000 0.222 10 G HA3 -0.385 3.576 3.960 0.002 0.000 0.222 10 G C 0.651 175.571 174.900 0.033 0.000 1.354 10 G CA 0.549 45.670 45.100 0.035 0.000 0.966 10 G HN 0.732 nan 8.290 nan 0.000 0.624 11 K N 3.434 123.852 120.400 0.029 0.000 2.518 11 K HA 0.196 4.517 4.320 0.002 0.000 0.276 11 K C -1.682 174.937 176.600 0.032 0.000 0.974 11 K CA -0.233 56.070 56.287 0.027 0.000 0.986 11 K CB 0.479 32.993 32.500 0.024 0.000 0.901 11 K HN 0.322 nan 8.250 nan 0.000 0.497 12 P HA 0.012 nan 4.420 nan 0.000 0.272 12 P C -0.048 177.276 177.300 0.040 0.000 1.230 12 P CA -0.148 62.973 63.100 0.035 0.000 0.788 12 P CB 0.489 32.206 31.700 0.028 0.000 0.949 13 L N 0.566 121.821 121.223 0.054 0.000 2.489 13 L HA 0.060 4.401 4.340 0.002 0.000 0.285 13 L C 1.203 178.103 176.870 0.050 0.000 1.259 13 L CA 0.699 55.579 54.840 0.066 0.000 0.828 13 L CB -0.328 41.795 42.059 0.106 0.000 1.094 13 L HN 0.461 nan 8.230 nan 0.000 0.524 14 S N 1.473 117.204 115.700 0.050 0.000 2.502 14 S HA 0.437 4.908 4.470 0.002 0.000 0.304 14 S C -0.801 173.823 174.600 0.040 0.000 1.097 14 S CA -0.818 57.404 58.200 0.038 0.000 1.045 14 S CB 1.344 64.562 63.200 0.030 0.000 1.019 14 S HN 0.406 nan 8.310 nan 0.000 0.481 15 L N 5.403 126.644 121.223 0.030 0.000 2.385 15 L HA 0.455 4.796 4.340 0.002 0.000 0.281 15 L C -0.075 176.811 176.870 0.026 0.000 1.106 15 L CA 0.838 55.695 54.840 0.028 0.000 0.856 15 L CB 0.287 42.356 42.059 0.016 0.000 1.186 15 L HN 0.773 nan 8.230 nan 0.000 0.453 16 Q N 2.582 122.401 119.800 0.031 0.000 2.378 16 Q HA 0.469 4.810 4.340 0.002 0.000 0.276 16 Q C -1.030 174.988 176.000 0.029 0.000 1.083 16 Q CA -0.846 54.973 55.803 0.027 0.000 0.856 16 Q CB 2.034 30.789 28.738 0.028 0.000 1.383 16 Q HN 0.514 nan 8.270 nan 0.000 0.458 17 E N 1.969 122.185 120.200 0.026 0.000 2.346 17 E HA 0.289 4.640 4.350 0.002 0.000 0.239 17 E C -1.293 175.324 176.600 0.029 0.000 0.943 17 E CA -0.295 56.123 56.400 0.030 0.000 0.751 17 E CB 0.051 29.765 29.700 0.024 0.000 1.241 17 E HN 0.527 nan 8.360 nan 0.000 0.423 18 I N -0.360 120.232 120.570 0.036 0.000 3.076 18 I HA 0.870 5.041 4.170 0.002 0.000 0.313 18 I C 0.694 176.832 176.117 0.036 0.000 1.053 18 I CA -1.503 59.816 61.300 0.032 0.000 1.048 18 I CB 1.632 39.651 38.000 0.032 0.000 1.264 18 I HN 0.388 nan 8.210 nan 0.000 0.498 19 G N 1.450 110.265 108.800 0.024 0.000 2.444 19 G HA2 0.452 4.413 3.960 0.002 0.000 0.268 19 G HA3 0.452 4.413 3.960 0.002 0.000 0.268 19 G C -0.419 174.491 174.900 0.018 0.000 1.203 19 G CA -0.497 44.612 45.100 0.015 0.000 0.835 19 G HN 0.481 nan 8.290 nan 0.000 0.543 20 V N 4.109 124.020 119.914 -0.005 0.000 2.439 20 V HA 0.116 4.237 4.120 0.002 0.000 0.271 20 V C -1.398 174.666 176.094 -0.050 0.000 1.040 20 V CA -0.987 61.291 62.300 -0.036 0.000 1.002 20 V CB 0.629 32.343 31.823 -0.182 0.000 1.000 20 V HN 0.604 nan 8.190 nan 0.000 0.477 21 P HA 0.164 nan 4.420 nan 0.000 0.269 21 P C -0.526 176.752 177.300 -0.035 0.000 1.217 21 P CA -0.380 62.713 63.100 -0.013 0.000 0.783 21 P CB 0.456 32.165 31.700 0.015 0.000 0.898 22 K N 2.954 123.338 120.400 -0.026 0.000 2.213 22 K HA 0.364 4.684 4.320 0.002 0.000 0.270 22 K C -2.429 174.162 176.600 -0.015 0.000 1.002 22 K CA -2.460 53.808 56.287 -0.032 0.000 0.868 22 K CB 0.252 32.735 32.500 -0.028 0.000 1.093 22 K HN 0.260 nan 8.250 nan 0.000 0.454 23 P HA 0.144 nan 4.420 nan 0.000 0.282 23 P C -1.247 176.049 177.300 -0.007 0.000 1.274 23 P CA -0.316 62.781 63.100 -0.006 0.000 0.770 23 P CB 0.684 32.379 31.700 -0.010 0.000 0.867 24 K N 2.646 123.047 120.400 0.002 0.000 2.316 24 K HA 0.605 4.926 4.320 0.002 0.000 0.251 24 K C 0.464 177.067 176.600 0.005 0.000 0.934 24 K CA -0.051 56.237 56.287 0.001 0.000 0.802 24 K CB 1.607 34.110 32.500 0.006 0.000 1.171 24 K HN 0.652 nan 8.250 nan 0.000 0.426 25 G N 3.727 112.526 108.800 -0.001 0.000 2.543 25 G HA2 -0.278 3.683 3.960 0.002 0.000 0.286 25 G HA3 -0.278 3.683 3.960 0.002 0.000 0.286 25 G C -1.743 173.151 174.900 -0.009 0.000 1.153 25 G CA 0.155 45.257 45.100 0.003 0.000 0.968 25 G HN 0.568 nan 8.290 nan 0.000 0.544 26 P HA 0.135 nan 4.420 nan 0.000 0.255 26 P C 0.481 177.773 177.300 -0.013 0.000 1.248 26 P CA 0.437 63.512 63.100 -0.043 0.000 0.807 26 P CB 0.113 31.610 31.700 -0.339 0.000 1.150 27 Q N 0.089 119.888 119.800 -0.000 0.000 2.421 27 Q HA 0.336 4.677 4.340 0.002 0.000 0.255 27 Q C -0.374 175.634 176.000 0.014 0.000 1.013 27 Q CA 0.017 55.832 55.803 0.021 0.000 0.895 27 Q CB 1.194 29.947 28.738 0.025 0.000 1.271 27 Q HN -0.068 nan 8.270 nan 0.000 0.460 28 V N 2.672 122.598 119.914 0.020 0.000 2.656 28 V HA 0.319 4.440 4.120 0.002 0.000 0.307 28 V C -1.008 175.097 176.094 0.019 0.000 1.051 28 V CA -0.856 61.447 62.300 0.005 0.000 0.893 28 V CB 1.784 33.596 31.823 -0.018 0.000 0.999 28 V HN 0.542 nan 8.190 nan 0.000 0.426 29 L N 6.128 127.364 121.223 0.022 0.000 2.282 29 L HA 0.662 5.003 4.340 0.002 0.000 0.288 29 L C -0.625 176.297 176.870 0.087 0.000 1.033 29 L CA 0.374 55.243 54.840 0.048 0.000 0.807 29 L CB 0.838 42.906 42.059 0.014 0.000 1.209 29 L HN 0.541 nan 8.230 nan 0.000 0.423 30 I N 4.461 125.103 120.570 0.119 0.000 2.493 30 I HA 0.365 4.536 4.170 0.002 0.000 0.298 30 I C -0.231 175.995 176.117 0.182 0.000 0.998 30 I CA -0.887 60.485 61.300 0.120 0.000 1.137 30 I CB 1.836 39.872 38.000 0.060 0.000 1.310 30 I HN 0.565 nan 8.210 nan 0.000 0.445 31 K N 5.799 126.282 120.400 0.140 0.000 2.263 31 K HA 0.337 4.658 4.320 0.002 0.000 0.282 31 K C -0.868 175.675 176.600 -0.096 0.000 1.089 31 K CA -0.487 55.777 56.287 -0.038 0.000 0.907 31 K CB 0.733 33.248 32.500 0.025 0.000 1.148 31 K HN 0.396 nan 8.250 nan 0.000 0.470 32 V N 4.925 124.750 119.914 -0.147 0.000 2.557 32 V HA -0.067 4.053 4.120 0.002 0.000 0.301 32 V C 0.933 176.975 176.094 -0.087 0.000 1.026 32 V CA 0.795 63.043 62.300 -0.087 0.000 1.137 32 V CB 0.680 32.456 31.823 -0.078 0.000 0.917 32 V HN 0.905 nan 8.190 nan 0.000 0.484 33 E N 2.932 123.104 120.200 -0.045 0.000 2.490 33 E HA 0.474 4.825 4.350 0.002 0.000 0.209 33 E C 0.348 176.929 176.600 -0.031 0.000 0.971 33 E CA 0.438 56.815 56.400 -0.038 0.000 0.988 33 E CB 1.122 30.811 29.700 -0.018 0.000 1.029 33 E HN 0.798 nan 8.360 nan 0.000 0.496 34 A N 1.079 123.884 122.820 -0.025 0.000 2.500 34 A HA 0.660 4.981 4.320 0.002 0.000 0.291 34 A C -1.466 176.109 177.584 -0.016 0.000 1.048 34 A CA -0.440 51.584 52.037 -0.022 0.000 0.791 34 A CB 1.364 20.358 19.000 -0.009 0.000 1.309 34 A HN 0.053 nan 8.150 nan 0.000 0.397 35 A N 1.969 124.776 122.820 -0.020 0.000 2.409 35 A HA 0.733 5.054 4.320 0.002 0.000 0.300 35 A C 0.507 178.089 177.584 -0.002 0.000 1.273 35 A CA 0.134 52.178 52.037 0.012 0.000 0.774 35 A CB 0.361 19.405 19.000 0.073 0.000 1.144 35 A HN 2.033 nan 8.150 nan 0.000 0.472 36 G N 0.567 109.359 108.800 -0.014 0.000 2.544 36 G HA2 0.486 4.447 3.960 0.002 0.000 0.242 36 G HA3 0.486 4.447 3.960 0.002 0.000 0.242 36 G C -0.446 174.452 174.900 -0.005 0.000 1.247 36 G CA -0.096 44.989 45.100 -0.024 0.000 0.840 36 G HN 0.879 nan 8.290 nan 0.000 0.578 37 V N 1.043 120.959 119.914 0.004 0.000 2.588 37 V HA 0.553 4.674 4.120 0.002 0.000 0.304 37 V C 0.381 176.503 176.094 0.047 0.000 1.042 37 V CA -0.738 61.595 62.300 0.055 0.000 0.877 37 V CB 0.813 32.648 31.823 0.019 0.000 0.996 37 V HN 1.241 nan 8.190 nan 0.000 0.425 38 C N 2.242 121.599 119.300 0.094 0.000 3.259 38 C HA 0.623 5.084 4.460 0.002 0.000 0.328 38 C C 1.731 176.793 174.990 0.121 0.000 1.425 38 C CA -0.450 58.638 59.018 0.117 0.000 1.465 38 C CB 1.274 29.122 27.740 0.180 0.000 1.890 38 C HN 0.958 nan 8.230 nan 0.000 0.450 39 H N 1.231 120.297 119.070 -0.007 0.000 2.390 39 H HA -0.079 4.478 4.556 0.002 0.000 0.298 39 H C 2.013 177.316 175.328 -0.041 0.000 1.106 39 H CA 2.727 58.723 56.048 -0.087 0.000 1.297 39 H CB -0.010 29.688 29.762 -0.107 0.000 1.375 39 H HN 0.704 nan 8.280 nan 0.000 0.509 40 S N -0.081 115.677 115.700 0.096 0.000 2.387 40 S HA -0.181 4.290 4.470 0.002 0.000 0.230 40 S C 1.562 176.224 174.600 0.103 0.000 1.035 40 S CA 1.444 59.708 58.200 0.106 0.000 1.014 40 S CB -0.214 63.118 63.200 0.222 0.000 0.836 40 S HN 0.592 nan 8.310 nan 0.000 0.466 41 D N 0.736 121.222 120.400 0.143 0.000 2.264 41 D HA -0.025 4.616 4.640 0.002 0.000 0.208 41 D C 1.921 178.220 176.300 -0.001 0.000 0.966 41 D CA 0.442 54.517 54.000 0.124 0.000 0.864 41 D CB -0.274 40.634 40.800 0.181 0.000 0.933 41 D HN 0.230 nan 8.370 nan 0.000 0.499 42 V N 1.309 121.108 119.914 -0.192 0.000 2.237 42 V HA -0.221 3.900 4.120 0.002 0.000 0.245 42 V C 2.053 178.011 176.094 -0.227 0.000 1.046 42 V CA 1.516 63.631 62.300 -0.310 0.000 1.007 42 V CB -0.544 30.859 31.823 -0.700 0.000 0.638 42 V HN 0.301 nan 8.190 nan 0.000 0.445 43 H N -1.495 117.485 119.070 -0.152 0.000 2.561 43 H HA 0.046 4.603 4.556 0.002 0.000 0.278 43 H C 2.026 177.371 175.328 0.029 0.000 1.014 43 H CA 0.812 56.822 56.048 -0.065 0.000 1.211 43 H CB 0.006 29.708 29.762 -0.100 0.000 1.365 43 H HN 0.292 nan 8.280 nan 0.000 0.594 44 M N -0.223 119.464 119.600 0.144 0.000 2.447 44 M HA -0.012 4.469 4.480 0.002 0.000 0.266 44 M C 2.178 178.544 176.300 0.111 0.000 1.120 44 M CA 0.633 56.035 55.300 0.170 0.000 1.166 44 M CB -0.223 32.491 32.600 0.190 0.000 1.349 44 M HN 0.096 nan 8.290 nan 0.000 0.463 45 R N 0.608 121.155 120.500 0.079 0.000 2.293 45 R HA -0.115 4.226 4.340 0.002 0.000 0.219 45 R C 0.724 177.062 176.300 0.063 0.000 1.091 45 R CA 0.996 57.135 56.100 0.065 0.000 1.004 45 R CB 0.142 30.474 30.300 0.054 0.000 0.865 45 R HN 0.466 nan 8.270 nan 0.000 0.469 46 Q N -0.969 118.877 119.800 0.077 0.000 2.225 46 Q HA 0.190 4.531 4.340 0.002 0.000 0.259 46 Q C 0.503 176.551 176.000 0.080 0.000 0.872 46 Q CA 0.272 56.121 55.803 0.077 0.000 1.042 46 Q CB 1.251 30.045 28.738 0.093 0.000 1.142 46 Q HN 0.471 nan 8.270 nan 0.000 0.463 47 G N 0.889 109.737 108.800 0.080 0.000 2.200 47 G HA2 -0.343 3.618 3.960 0.002 0.000 0.268 47 G HA3 -0.343 3.618 3.960 0.002 0.000 0.268 47 G C 0.312 175.271 174.900 0.099 0.000 0.986 47 G CA 0.712 45.858 45.100 0.077 0.000 0.677 47 G HN 0.244 nan 8.290 nan 0.000 0.532 48 R N -1.806 118.771 120.500 0.129 0.000 2.875 48 R HA 0.817 5.157 4.340 0.002 0.000 0.251 48 R C -0.719 175.736 176.300 0.260 0.000 1.123 48 R CA -0.177 56.011 56.100 0.148 0.000 1.064 48 R CB 1.276 31.628 30.300 0.088 0.000 1.205 48 R HN 0.750 nan 8.270 nan 0.000 0.503 49 F N -0.259 119.733 119.950 0.071 0.000 3.159 49 F HA 0.459 4.988 4.527 0.002 0.000 0.394 49 F C 0.655 176.499 175.800 0.073 0.000 1.214 49 F CA 0.721 58.784 58.000 0.105 0.000 1.241 49 F CB 0.674 39.764 39.000 0.150 0.000 2.238 49 F HN 0.857 nan 8.300 nan 0.000 0.658 50 G N 3.868 112.540 108.800 -0.212 0.000 3.079 50 G HA2 -0.381 3.580 3.960 0.002 0.000 0.214 50 G HA3 -0.381 3.580 3.960 0.002 0.000 0.214 50 G C 0.490 175.334 174.900 -0.094 0.000 1.335 50 G CA 0.777 45.767 45.100 -0.182 0.000 0.822 50 G HN 1.444 nan 8.290 nan 0.000 0.545 51 N N -1.681 117.015 118.700 -0.007 0.000 1.855 51 N HA 0.285 5.026 4.740 0.002 0.000 0.227 51 N C -0.062 175.468 175.510 0.033 0.000 1.470 51 N CA 0.178 53.224 53.050 -0.007 0.000 0.703 51 N CB -0.137 38.338 38.487 -0.020 0.000 1.030 51 N HN 0.608 nan 8.380 nan 0.000 0.600 52 L N 0.934 122.208 121.223 0.085 0.000 2.400 52 L HA 0.588 4.929 4.340 0.002 0.000 0.264 52 L C 0.425 177.347 176.870 0.086 0.000 1.061 52 L CA -0.431 54.459 54.840 0.083 0.000 0.799 52 L CB 0.710 42.833 42.059 0.107 0.000 1.240 52 L HN 0.067 nan 8.230 nan 0.000 0.461 53 R N 0.992 121.523 120.500 0.052 0.000 2.343 53 R HA 0.374 4.715 4.340 0.002 0.000 0.320 53 R C 1.209 177.527 176.300 0.029 0.000 0.956 53 R CA -0.423 55.704 56.100 0.044 0.000 0.836 53 R CB 1.098 31.412 30.300 0.022 0.000 1.151 53 R HN 0.695 nan 8.270 nan 0.000 0.450 54 I N -0.085 120.510 120.570 0.043 0.000 2.335 54 I HA -0.219 3.952 4.170 0.002 0.000 0.251 54 I C 1.173 177.278 176.117 -0.020 0.000 1.129 54 I CA 1.235 62.541 61.300 0.010 0.000 1.402 54 I CB -0.258 37.760 38.000 0.030 0.000 1.069 54 I HN 0.261 nan 8.210 nan 0.000 0.424 55 V N 1.392 121.299 119.914 -0.011 0.000 2.273 55 V HA -0.139 3.982 4.120 0.002 0.000 0.242 55 V C 2.591 178.668 176.094 -0.029 0.000 1.035 55 V CA 1.931 64.217 62.300 -0.024 0.000 1.013 55 V CB -0.725 31.090 31.823 -0.014 0.000 0.652 55 V HN 0.303 nan 8.190 nan 0.000 0.452 56 E N 0.492 120.681 120.200 -0.018 0.000 2.047 56 E HA -0.144 4.207 4.350 0.002 0.000 0.191 56 E C 1.940 178.523 176.600 -0.029 0.000 0.987 56 E CA 1.501 57.889 56.400 -0.020 0.000 0.799 56 E CB -0.281 29.413 29.700 -0.011 0.000 0.752 56 E HN 0.606 nan 8.360 nan 0.000 0.449 57 D N -0.673 119.709 120.400 -0.030 0.000 2.290 57 D HA 0.004 4.645 4.640 0.002 0.000 0.224 57 D C 1.435 177.689 176.300 -0.078 0.000 0.967 57 D CA 0.554 54.526 54.000 -0.045 0.000 0.893 57 D CB 0.047 40.827 40.800 -0.033 0.000 1.037 57 D HN 0.087 nan 8.370 nan 0.000 0.477 58 L N 0.099 121.268 121.223 -0.090 0.000 2.591 58 L HA 0.272 4.613 4.340 0.002 0.000 0.228 58 L C 1.274 178.083 176.870 -0.101 0.000 1.133 58 L CA 0.353 55.113 54.840 -0.134 0.000 0.880 58 L CB -0.274 41.682 42.059 -0.171 0.000 1.033 58 L HN 0.114 nan 8.230 nan 0.000 0.450 59 G N 0.018 108.770 108.800 -0.079 0.000 2.246 59 G HA2 -0.241 3.719 3.960 0.002 0.000 0.273 59 G HA3 -0.241 3.719 3.960 0.002 0.000 0.273 59 G C 0.165 175.003 174.900 -0.104 0.000 1.055 59 G CA 0.136 45.187 45.100 -0.082 0.000 0.851 59 G HN 0.104 nan 8.290 nan 0.000 0.500 60 V N 0.545 120.407 119.914 -0.086 0.000 2.439 60 V HA 0.334 4.455 4.120 0.002 0.000 0.271 60 V C 0.857 176.902 176.094 -0.083 0.000 1.040 60 V CA 0.223 62.468 62.300 -0.092 0.000 1.002 60 V CB 1.362 33.153 31.823 -0.054 0.000 1.000 60 V HN 0.452 nan 8.190 nan 0.000 0.477 61 K N 6.600 126.934 120.400 -0.109 0.000 2.206 61 K HA 0.357 4.678 4.320 0.002 0.000 0.268 61 K C -0.698 175.861 176.600 -0.068 0.000 1.111 61 K CA -0.317 55.919 56.287 -0.085 0.000 0.955 61 K CB -0.059 32.381 32.500 -0.101 0.000 1.406 61 K HN 0.395 nan 8.250 nan 0.000 0.427 62 L N 5.652 126.848 121.223 -0.045 0.000 2.506 62 L HA 0.217 4.558 4.340 0.002 0.000 0.281 62 L C -1.615 175.239 176.870 -0.027 0.000 1.228 62 L CA -0.741 54.082 54.840 -0.029 0.000 0.850 62 L CB -0.426 41.624 42.059 -0.015 0.000 1.110 62 L HN 0.649 nan 8.230 nan 0.000 0.496 63 P HA 0.251 nan 4.420 nan 0.000 0.279 63 P C -1.225 176.063 177.300 -0.021 0.000 1.252 63 P CA -0.356 62.737 63.100 -0.012 0.000 0.811 63 P CB 1.925 33.625 31.700 -0.000 0.000 1.035 64 V N 1.486 121.390 119.914 -0.016 0.000 2.638 64 V HA 0.277 4.398 4.120 0.002 0.000 0.306 64 V C -0.403 175.682 176.094 -0.016 0.000 1.052 64 V CA -0.410 61.876 62.300 -0.024 0.000 0.885 64 V CB 2.035 33.838 31.823 -0.033 0.000 0.999 64 V HN 0.600 nan 8.190 nan 0.000 0.424 65 T N 8.147 122.694 114.554 -0.012 0.000 2.799 65 T HA 0.378 4.729 4.350 0.002 0.000 0.296 65 T C 0.070 174.710 174.700 -0.100 0.000 0.947 65 T CA 0.061 62.152 62.100 -0.015 0.000 1.141 65 T CB 0.487 69.365 68.868 0.018 0.000 0.891 65 T HN 0.415 nan 8.240 nan 0.000 0.533 66 L N 2.116 123.197 121.223 -0.237 0.000 2.505 66 L HA 0.616 4.957 4.340 0.002 0.000 0.226 66 L C 1.225 177.613 176.870 -0.804 0.000 1.211 66 L CA 0.519 55.042 54.840 -0.528 0.000 0.828 66 L CB -0.019 41.593 42.059 -0.745 0.000 1.331 66 L HN 0.962 nan 8.230 nan 0.000 0.513 67 G N -0.445 107.853 108.800 -0.835 0.000 2.607 67 G HA2 -0.077 3.884 3.960 0.002 0.000 0.613 67 G HA3 -0.077 3.884 3.960 0.002 0.000 0.613 67 G C -0.043 174.722 174.900 -0.225 0.000 1.099 67 G CA -0.016 44.796 45.100 -0.480 0.000 1.280 67 G HN 1.020 nan 8.290 nan 0.000 0.573 68 H N -0.285 118.684 119.070 -0.168 0.000 2.549 68 H HA 0.288 4.845 4.556 0.002 0.000 0.279 68 H C -0.054 175.138 175.328 -0.226 0.000 1.018 68 H CA 0.402 56.292 56.048 -0.263 0.000 1.175 68 H CB 1.018 30.580 29.762 -0.334 0.000 1.485 68 H HN 0.549 nan 8.280 nan 0.000 0.543 69 E N 2.005 122.011 120.200 -0.323 0.000 2.149 69 E HA 0.466 4.817 4.350 0.002 0.000 0.255 69 E C -0.804 175.745 176.600 -0.085 0.000 0.888 69 E CA -0.390 55.916 56.400 -0.156 0.000 0.742 69 E CB 1.939 31.553 29.700 -0.142 0.000 1.164 69 E HN 0.308 nan 8.360 nan 0.000 0.422 70 I N 2.137 122.667 120.570 -0.067 0.000 2.466 70 I HA 0.679 4.850 4.170 0.002 0.000 0.289 70 I C -0.438 175.683 176.117 0.007 0.000 1.026 70 I CA -0.786 60.490 61.300 -0.039 0.000 1.078 70 I CB 1.871 39.828 38.000 -0.071 0.000 1.249 70 I HN 0.447 nan 8.210 nan 0.000 0.429 71 A N 4.149 126.979 122.820 0.017 0.000 2.572 71 A HA 1.017 5.338 4.320 0.002 0.000 0.295 71 A C -0.464 177.136 177.584 0.026 0.000 1.072 71 A CA -0.219 51.843 52.037 0.042 0.000 0.691 71 A CB 2.025 21.057 19.000 0.053 0.000 1.291 71 A HN 0.978 nan 8.150 nan 0.000 0.404 72 G N 0.263 109.085 108.800 0.037 0.000 2.325 72 G HA2 0.473 4.434 3.960 0.002 0.000 0.295 72 G HA3 0.473 4.434 3.960 0.002 0.000 0.295 72 G C -1.718 173.207 174.900 0.041 0.000 1.274 72 G CA -0.809 44.305 45.100 0.024 0.000 0.857 72 G HN 0.674 nan 8.290 nan 0.000 0.499 73 K N 0.019 120.442 120.400 0.039 0.000 2.164 73 K HA 0.555 4.876 4.320 0.002 0.000 0.258 73 K C -0.134 176.506 176.600 0.068 0.000 0.951 73 K CA -0.701 55.618 56.287 0.053 0.000 0.844 73 K CB 2.252 34.780 32.500 0.047 0.000 1.099 73 K HN 0.355 nan 8.250 nan 0.000 0.435 74 I N 3.065 123.676 120.570 0.068 0.000 2.587 74 I HA -0.098 4.073 4.170 0.002 0.000 0.284 74 I C 1.387 177.549 176.117 0.074 0.000 1.134 74 I CA 0.356 61.696 61.300 0.066 0.000 1.410 74 I CB 0.699 38.736 38.000 0.062 0.000 1.392 74 I HN 0.740 nan 8.210 nan 0.000 0.545 75 E N 4.703 124.958 120.200 0.092 0.000 2.075 75 E HA -0.005 4.346 4.350 0.002 0.000 0.190 75 E C 0.025 176.646 176.600 0.034 0.000 0.969 75 E CA 1.095 57.551 56.400 0.093 0.000 0.815 75 E CB 0.419 30.209 29.700 0.150 0.000 0.776 75 E HN 0.590 nan 8.360 nan 0.000 0.457 76 E N -0.880 119.331 120.200 0.018 0.000 2.392 76 E HA 0.395 4.746 4.350 0.002 0.000 0.279 76 E C -1.633 174.963 176.600 -0.007 0.000 0.964 76 E CA -0.711 55.686 56.400 -0.005 0.000 0.777 76 E CB 1.909 31.592 29.700 -0.029 0.000 1.249 76 E HN 0.014 nan 8.360 nan 0.000 0.449 77 V N 0.691 120.595 119.914 -0.018 0.000 2.715 77 V HA 0.992 5.113 4.120 0.002 0.000 0.310 77 V C 0.673 176.743 176.094 -0.040 0.000 1.054 77 V CA -0.204 62.076 62.300 -0.032 0.000 0.928 77 V CB 1.468 33.263 31.823 -0.046 0.000 1.007 77 V HN 0.689 nan 8.190 nan 0.000 0.437 78 G N 2.170 110.944 108.800 -0.043 0.000 2.667 78 G HA2 0.193 4.154 3.960 0.002 0.000 0.250 78 G HA3 0.193 4.154 3.960 0.002 0.000 0.250 78 G C 0.630 175.498 174.900 -0.054 0.000 1.212 78 G CA 0.413 45.490 45.100 -0.038 0.000 0.874 78 G HN 1.074 nan 8.290 nan 0.000 0.561 79 D N -0.949 119.428 120.400 -0.038 0.000 2.310 79 D HA -0.114 4.527 4.640 0.002 0.000 0.212 79 D C 1.344 177.615 176.300 -0.049 0.000 0.965 79 D CA 1.108 55.085 54.000 -0.038 0.000 0.879 79 D CB 0.042 40.829 40.800 -0.022 0.000 0.921 79 D HN 0.670 nan 8.370 nan 0.000 0.510 80 E N 0.197 120.367 120.200 -0.050 0.000 2.472 80 E HA 0.117 4.468 4.350 0.002 0.000 0.196 80 E C 0.277 176.786 176.600 -0.152 0.000 1.033 80 E CA -0.256 56.118 56.400 -0.043 0.000 0.886 80 E CB 1.136 30.849 29.700 0.021 0.000 0.944 80 E HN 0.043 nan 8.360 nan 0.000 0.492 81 V N 2.368 122.116 119.914 -0.276 0.000 2.599 81 V HA -0.016 4.105 4.120 0.002 0.000 0.300 81 V C 0.176 175.913 176.094 -0.594 0.000 1.034 81 V CA 0.332 62.214 62.300 -0.696 0.000 1.115 81 V CB 0.874 32.444 31.823 -0.423 0.000 0.934 81 V HN -0.076 nan 8.190 nan 0.000 0.485 82 V N 3.635 123.016 119.914 -0.888 0.000 2.823 82 V HA 0.829 4.950 4.120 0.002 0.000 0.312 82 V C 0.871 176.844 176.094 -0.201 0.000 1.072 82 V CA 0.311 62.407 62.300 -0.340 0.000 0.937 82 V CB 1.323 33.073 31.823 -0.122 0.000 1.013 82 V HN 1.076 nan 8.190 nan 0.000 0.430 83 G N 2.606 111.309 108.800 -0.162 0.000 2.176 83 G HA2 -0.245 3.716 3.960 0.002 0.000 0.253 83 G HA3 -0.245 3.716 3.960 0.002 0.000 0.253 83 G C -0.393 174.167 174.900 -0.566 0.000 0.979 83 G CA 0.505 45.422 45.100 -0.305 0.000 0.641 83 G HN 0.690 nan 8.290 nan 0.000 0.530 84 Y N 0.149 120.393 120.300 -0.093 0.000 2.553 84 Y HA 0.722 5.273 4.550 0.001 0.000 0.347 84 Y C 0.303 176.164 175.900 -0.065 0.000 1.019 84 Y CA -0.611 57.455 58.100 -0.056 0.000 1.032 84 Y CB 2.337 40.782 38.460 -0.026 0.000 1.284 84 Y HN 0.168 nan 8.280 nan 0.000 0.466 85 S N 0.628 116.398 115.700 0.117 0.000 2.569 85 S HA 0.377 4.848 4.470 0.002 0.000 0.280 85 S C -1.112 173.523 174.600 0.059 0.000 1.111 85 S CA -1.314 56.917 58.200 0.052 0.000 0.887 85 S CB 1.899 65.108 63.200 0.015 0.000 1.095 85 S HN 0.510 nan 8.310 nan 0.000 0.476 86 K N 0.532 120.953 120.400 0.036 0.000 2.543 86 K HA 0.197 4.518 4.320 0.002 0.000 0.279 86 K C 1.246 177.871 176.600 0.041 0.000 1.001 86 K CA 1.602 57.911 56.287 0.036 0.000 1.088 86 K CB -0.211 32.302 32.500 0.022 0.000 0.863 86 K HN 1.002 nan 8.250 nan 0.000 0.488 87 G N 2.931 111.761 108.800 0.049 0.000 2.217 87 G HA2 -0.211 3.750 3.960 0.002 0.000 0.246 87 G HA3 -0.211 3.750 3.960 0.002 0.000 0.246 87 G C -0.376 174.556 174.900 0.053 0.000 0.990 87 G CA 0.091 45.219 45.100 0.046 0.000 0.627 87 G HN 0.702 nan 8.290 nan 0.000 0.522 88 D N 0.554 120.997 120.400 0.070 0.000 2.425 88 D HA 0.403 5.044 4.640 0.002 0.000 0.247 88 D C 0.452 176.806 176.300 0.090 0.000 1.147 88 D CA -0.100 53.953 54.000 0.089 0.000 0.879 88 D CB 1.447 42.334 40.800 0.146 0.000 1.179 88 D HN 0.275 nan 8.370 nan 0.000 0.456 89 L N 4.182 125.454 121.223 0.082 0.000 2.290 89 L HA 0.364 4.705 4.340 0.002 0.000 0.284 89 L C -0.571 176.366 176.870 0.112 0.000 1.078 89 L CA -0.357 54.532 54.840 0.081 0.000 0.815 89 L CB 1.018 43.115 42.059 0.064 0.000 1.162 89 L HN 0.212 nan 8.230 nan 0.000 0.435 90 V N 2.363 122.347 119.914 0.117 0.000 3.078 90 V HA 1.012 5.133 4.120 0.002 0.000 0.311 90 V C -0.316 175.875 176.094 0.162 0.000 1.138 90 V CA -0.491 61.905 62.300 0.161 0.000 1.007 90 V CB 1.146 33.052 31.823 0.138 0.000 1.045 90 V HN 1.023 nan 8.190 nan 0.000 0.432 91 A N 1.972 124.939 122.820 0.245 0.000 2.311 91 A HA 0.945 5.266 4.320 0.002 0.000 0.334 91 A C -0.604 177.179 177.584 0.332 0.000 1.139 91 A CA -0.782 51.414 52.037 0.266 0.000 0.830 91 A CB 1.734 20.919 19.000 0.309 0.000 1.234 91 A HN 1.453 nan 8.150 nan 0.000 0.483 92 V N 1.982 121.993 119.914 0.162 0.000 2.540 92 V HA 0.288 4.409 4.120 0.002 0.000 0.302 92 V C -0.290 175.557 176.094 -0.412 0.000 1.035 92 V CA -0.938 61.341 62.300 -0.034 0.000 0.873 92 V CB 1.786 33.560 31.823 -0.081 0.000 0.992 92 V HN 0.915 nan 8.190 nan 0.000 0.428 93 N N 7.009 125.237 118.700 -0.787 0.000 2.401 93 N HA 0.271 5.012 4.740 0.002 0.000 0.255 93 N C -1.436 173.645 175.510 -0.715 0.000 1.110 93 N CA -1.945 50.479 53.050 -1.044 0.000 0.949 93 N CB 1.577 39.415 38.487 -1.083 0.000 1.110 93 N HN 0.350 nan 8.380 nan 0.000 0.490 94 P HA 0.067 nan 4.420 nan 0.000 0.251 94 P C -0.425 176.257 177.300 -1.031 0.000 1.223 94 P CA 0.321 62.823 63.100 -0.996 0.000 0.796 94 P CB -0.077 30.930 31.700 -1.155 0.000 1.068 95 W N 2.089 123.115 121.300 -0.456 0.000 1.738 95 W HA 0.358 5.019 4.660 0.001 0.000 0.399 95 W C 0.201 176.613 176.519 -0.179 0.000 0.744 95 W CA -0.773 56.300 57.345 -0.452 0.000 1.695 95 W CB -0.239 28.966 29.460 -0.425 0.000 1.820 95 W HN -0.027 nan 8.180 nan 0.000 0.262 96 Q N 1.028 120.752 119.800 -0.128 0.000 2.222 96 Q HA 0.644 4.985 4.340 0.002 0.000 0.252 96 Q C 0.575 176.543 176.000 -0.053 0.000 0.926 96 Q CA -0.577 55.001 55.803 -0.376 0.000 0.899 96 Q CB 1.953 30.149 28.738 -0.903 0.000 1.250 96 Q HN 0.422 nan 8.270 nan 0.000 0.441 97 G N 0.444 109.258 108.800 0.024 0.000 2.537 97 G HA2 0.311 4.272 3.960 0.002 0.000 0.323 97 G HA3 0.311 4.272 3.960 0.002 0.000 0.323 97 G C -0.024 174.903 174.900 0.045 0.000 1.207 97 G CA -0.635 44.505 45.100 0.068 0.000 0.976 97 G HN 0.707 nan 8.290 nan 0.000 0.487 98 E N -1.435 118.789 120.200 0.040 0.000 2.400 98 E HA 0.310 4.660 4.350 0.002 0.000 0.195 98 E C 1.561 178.190 176.600 0.049 0.000 1.012 98 E CA 0.856 57.281 56.400 0.041 0.000 0.875 98 E CB 0.324 30.046 29.700 0.038 0.000 0.859 98 E HN 1.295 nan 8.360 nan 0.000 0.498 99 G N 0.663 109.495 108.800 0.053 0.000 2.313 99 G HA2 -0.395 3.566 3.960 0.002 0.000 0.215 99 G HA3 -0.395 3.566 3.960 0.002 0.000 0.215 99 G C 1.261 176.178 174.900 0.028 0.000 1.023 99 G CA 0.227 45.349 45.100 0.037 0.000 0.626 99 G HN 0.341 nan 8.290 nan 0.000 0.503 100 N N 0.555 119.276 118.700 0.035 0.000 2.333 100 N HA 0.084 4.825 4.740 0.002 0.000 0.178 100 N C 1.766 177.300 175.510 0.040 0.000 1.018 100 N CA 1.391 54.461 53.050 0.032 0.000 0.882 100 N CB -0.274 38.233 38.487 0.034 0.000 0.984 100 N HN 1.082 nan 8.380 nan 0.000 0.434 101 C N -0.659 118.677 119.300 0.061 0.000 2.705 101 C HA 0.181 4.642 4.460 0.002 0.000 0.365 101 C C 1.974 177.008 174.990 0.073 0.000 1.353 101 C CA -1.028 58.045 59.018 0.092 0.000 2.339 101 C CB -0.647 27.178 27.740 0.142 0.000 2.576 101 C HN 0.555 nan 8.230 nan 0.000 0.716 102 Y N 1.151 121.402 120.300 -0.082 0.000 2.081 102 Y HA -0.196 4.355 4.550 0.001 0.000 0.280 102 Y C 2.160 177.876 175.900 -0.307 0.000 1.163 102 Y CA 2.482 60.438 58.100 -0.242 0.000 1.135 102 Y CB -0.830 37.379 38.460 -0.420 0.000 0.970 102 Y HN 0.779 nan 8.280 nan 0.000 0.498 103 Y N -1.203 119.094 120.300 -0.005 0.000 2.224 103 Y HA -0.236 4.315 4.550 0.002 0.000 0.289 103 Y C 2.877 178.713 175.900 -0.106 0.000 1.146 103 Y CA 1.436 59.472 58.100 -0.106 0.000 1.182 103 Y CB -1.147 37.325 38.460 0.020 0.000 0.983 103 Y HN 0.227 nan 8.280 nan 0.000 0.524 104 C N -0.247 119.092 119.300 0.065 0.000 2.440 104 C HA -0.145 4.316 4.460 0.002 0.000 0.278 104 C C 2.680 177.649 174.990 -0.035 0.000 1.295 104 C CA 0.796 59.841 59.018 0.044 0.000 1.738 104 C CB -0.967 26.808 27.740 0.060 0.000 1.987 104 C HN 0.495 nan 8.230 nan 0.000 0.492 105 R N 1.218 121.655 120.500 -0.106 0.000 2.092 105 R HA -0.052 4.289 4.340 0.002 0.000 0.231 105 R C 1.776 177.978 176.300 -0.163 0.000 1.119 105 R CA 1.491 57.518 56.100 -0.122 0.000 0.970 105 R CB -0.384 29.839 30.300 -0.128 0.000 0.864 105 R HN 0.721 nan 8.270 nan 0.000 0.440 106 I N -2.824 117.576 120.570 -0.283 0.000 3.735 106 I HA 0.333 4.504 4.170 0.002 0.000 0.310 106 I C 0.683 176.743 176.117 -0.094 0.000 1.270 106 I CA 0.505 61.659 61.300 -0.243 0.000 1.207 106 I CB 0.319 38.060 38.000 -0.431 0.000 1.013 106 I HN 0.177 nan 8.210 nan 0.000 0.452 107 G N 1.604 110.382 108.800 -0.036 0.000 2.137 107 G HA2 -0.216 3.745 3.960 0.002 0.000 0.237 107 G HA3 -0.216 3.745 3.960 0.002 0.000 0.237 107 G C 0.010 174.981 174.900 0.117 0.000 1.002 107 G CA 0.013 45.137 45.100 0.040 0.000 0.702 107 G HN 0.560 nan 8.290 nan 0.000 0.515 108 E N -0.118 120.164 120.200 0.136 0.000 3.351 108 E HA 0.445 4.796 4.350 0.002 0.000 0.220 108 E C 1.419 178.164 176.600 0.243 0.000 1.150 108 E CA 0.429 56.979 56.400 0.250 0.000 1.359 108 E CB 0.050 29.888 29.700 0.231 0.000 1.365 108 E HN 0.738 nan 8.360 nan 0.000 0.434 109 E N 1.239 121.612 120.200 0.289 0.000 2.209 109 E HA -0.225 4.126 4.350 0.002 0.000 0.196 109 E C 1.602 178.381 176.600 0.299 0.000 0.993 109 E CA 1.592 58.147 56.400 0.258 0.000 0.819 109 E CB -1.060 28.799 29.700 0.264 0.000 0.745 109 E HN 0.510 nan 8.360 nan 0.000 0.477 110 H N -0.603 118.605 119.070 0.229 0.000 2.521 110 H HA 0.139 4.696 4.556 0.001 0.000 0.286 110 H C 1.636 177.162 175.328 0.329 0.000 1.034 110 H CA 0.992 57.231 56.048 0.317 0.000 1.278 110 H CB -0.333 29.516 29.762 0.145 0.000 1.386 110 H HN 0.409 nan 8.280 nan 0.000 0.567 111 L N 1.229 122.241 121.223 -0.352 0.000 2.685 111 L HA 0.143 4.484 4.340 0.002 0.000 0.233 111 L C 0.782 177.530 176.870 -0.203 0.000 1.173 111 L CA -0.588 54.029 54.840 -0.372 0.000 0.961 111 L CB 0.057 41.731 42.059 -0.643 0.000 1.217 111 L HN 0.186 nan 8.230 nan 0.000 0.478 112 C N 0.795 120.100 119.300 0.009 0.000 2.608 112 C HA -0.098 4.363 4.460 0.002 0.000 0.407 112 C C 1.901 176.886 174.990 -0.009 0.000 1.322 112 C CA -0.089 58.971 59.018 0.069 0.000 1.778 112 C CB 0.329 28.112 27.740 0.071 0.000 2.654 112 C HN 0.492 nan 8.230 nan 0.000 0.622 113 D N 1.534 121.976 120.400 0.069 0.000 2.269 113 D HA 0.003 4.644 4.640 0.002 0.000 0.208 113 D C 0.794 177.069 176.300 -0.041 0.000 0.963 113 D CA 1.226 55.240 54.000 0.024 0.000 0.864 113 D CB 0.066 40.919 40.800 0.088 0.000 0.936 113 D HN 0.621 nan 8.370 nan 0.000 0.505 114 S N 1.578 117.254 115.700 -0.041 0.000 2.128 114 S HA 0.222 4.693 4.470 0.002 0.000 0.157 114 S C -2.525 172.018 174.600 -0.095 0.000 1.650 114 S CA -1.063 57.101 58.200 -0.059 0.000 1.269 114 S CB 1.924 65.121 63.200 -0.005 0.000 1.227 114 S HN 0.082 nan 8.310 nan 0.000 0.405 115 P HA 0.146 nan 4.420 nan 0.000 0.269 115 P C -0.789 176.365 177.300 -0.243 0.000 1.209 115 P CA -0.246 62.644 63.100 -0.350 0.000 0.776 115 P CB 0.634 31.751 31.700 -0.971 0.000 0.876 116 R N 2.223 122.591 120.500 -0.220 0.000 2.505 116 R HA 0.242 4.583 4.340 0.002 0.000 0.284 116 R C -0.813 175.336 176.300 -0.252 0.000 1.324 116 R CA -0.373 55.405 56.100 -0.538 0.000 1.432 116 R CB 0.386 30.155 30.300 -0.884 0.000 1.107 116 R HN 0.489 nan 8.270 nan 0.000 0.587 117 W N 3.947 125.098 121.300 -0.249 0.000 2.342 117 W HA 0.269 4.930 4.660 0.001 0.000 0.310 117 W C 0.209 176.584 176.519 -0.241 0.000 1.128 117 W CA -1.263 55.927 57.345 -0.259 0.000 1.322 117 W CB 0.309 29.690 29.460 -0.131 0.000 1.251 117 W HN 0.291 nan 8.180 nan 0.000 0.439 118 L N 3.851 124.957 121.223 -0.194 0.000 2.462 118 L HA 0.262 4.603 4.340 0.002 0.000 0.272 118 L C 1.450 178.254 176.870 -0.110 0.000 1.166 118 L CA 0.870 55.626 54.840 -0.140 0.000 0.880 118 L CB -0.140 41.776 42.059 -0.238 0.000 1.142 118 L HN 0.874 nan 8.230 nan 0.000 0.473 119 G N 2.920 111.708 108.800 -0.020 0.000 2.176 119 G HA2 -0.244 3.717 3.960 0.002 0.000 0.253 119 G HA3 -0.244 3.717 3.960 0.002 0.000 0.253 119 G C 0.672 175.584 174.900 0.021 0.000 0.979 119 G CA 0.223 45.298 45.100 -0.041 0.000 0.641 119 G HN 0.522 nan 8.290 nan 0.000 0.530 120 I N 0.407 121.020 120.570 0.071 0.000 3.534 120 I HA 0.144 4.315 4.170 0.002 0.000 0.251 120 I C 1.740 177.905 176.117 0.080 0.000 1.136 120 I CA 1.590 62.946 61.300 0.092 0.000 1.475 120 I CB -0.625 37.459 38.000 0.140 0.000 1.526 120 I HN 0.337 nan 8.210 nan 0.000 0.454 121 N N -0.057 118.733 118.700 0.150 0.000 2.177 121 N HA 0.120 4.861 4.740 0.002 0.000 0.218 121 N C -0.443 175.110 175.510 0.071 0.000 1.182 121 N CA -0.046 53.056 53.050 0.087 0.000 0.882 121 N CB 0.370 38.884 38.487 0.045 0.000 1.052 121 N HN 0.060 nan 8.380 nan 0.000 0.519 122 F N 0.539 120.465 119.950 -0.040 0.000 2.588 122 F HA 0.371 4.899 4.527 0.001 0.000 0.314 122 F C -0.052 175.719 175.800 -0.048 0.000 1.069 122 F CA -1.252 56.722 58.000 -0.042 0.000 0.931 122 F CB 1.215 40.187 39.000 -0.046 0.000 1.260 122 F HN -0.245 nan 8.300 nan 0.000 0.465 123 D N 1.378 121.849 120.400 0.118 0.000 2.533 123 D HA 0.279 4.920 4.640 0.002 0.000 0.236 123 D C 0.422 176.749 176.300 0.044 0.000 1.137 123 D CA 0.628 54.661 54.000 0.055 0.000 0.867 123 D CB 1.047 41.875 40.800 0.047 0.000 1.170 123 D HN 0.709 nan 8.370 nan 0.000 0.474 124 G N 0.427 109.222 108.800 -0.009 0.000 2.890 124 G HA2 0.470 4.431 3.960 0.002 0.000 0.189 124 G HA3 0.470 4.431 3.960 0.002 0.000 0.189 124 G C 0.424 175.315 174.900 -0.015 0.000 1.342 124 G CA 0.024 45.097 45.100 -0.046 0.000 1.026 124 G HN 0.425 nan 8.290 nan 0.000 0.579 125 A N -1.486 121.326 122.820 -0.013 0.000 2.275 125 A HA 0.329 4.650 4.320 0.002 0.000 0.212 125 A C 0.344 178.033 177.584 0.176 0.000 1.201 125 A CA -0.100 51.971 52.037 0.056 0.000 0.843 125 A CB -0.198 18.819 19.000 0.028 0.000 0.873 125 A HN 0.397 nan 8.150 nan 0.000 0.492 126 Y N 1.034 121.314 120.300 -0.032 0.000 2.889 126 Y HA 0.492 5.043 4.550 0.002 0.000 0.367 126 Y C 0.817 176.704 175.900 -0.021 0.000 1.197 126 Y CA -0.369 57.714 58.100 -0.029 0.000 1.993 126 Y CB -1.353 37.098 38.460 -0.016 0.000 2.112 126 Y HN 0.415 nan 8.280 nan 0.000 0.413 127 A N -0.365 122.517 122.820 0.103 0.000 2.540 127 A HA 0.475 4.796 4.320 0.002 0.000 0.291 127 A C 0.623 178.188 177.584 -0.032 0.000 1.083 127 A CA -0.763 51.303 52.037 0.048 0.000 0.650 127 A CB 0.698 19.742 19.000 0.074 0.000 1.292 127 A HN 0.281 nan 8.150 nan 0.000 0.435 128 E N -1.026 119.127 120.200 -0.079 0.000 2.285 128 E HA 0.054 4.405 4.350 0.002 0.000 0.194 128 E C -0.840 175.387 176.600 -0.622 0.000 0.997 128 E CA 1.231 57.436 56.400 -0.325 0.000 0.845 128 E CB 0.035 29.538 29.700 -0.328 0.000 0.782 128 E HN 0.494 nan 8.360 nan 0.000 0.491 129 Y N -1.260 119.052 120.300 0.019 0.000 2.562 129 Y HA 0.498 5.049 4.550 0.002 0.000 0.345 129 Y C -0.611 175.299 175.900 0.017 0.000 1.045 129 Y CA -1.078 57.031 58.100 0.016 0.000 1.028 129 Y CB 2.062 40.530 38.460 0.013 0.000 1.297 129 Y HN -0.308 nan 8.280 nan 0.000 0.463 130 V N 3.952 123.970 119.914 0.173 0.000 2.932 130 V HA 0.554 4.675 4.120 0.002 0.000 0.307 130 V C -1.581 174.563 176.094 0.083 0.000 1.147 130 V CA -0.753 61.606 62.300 0.098 0.000 0.951 130 V CB 1.889 33.740 31.823 0.047 0.000 1.031 130 V HN 0.630 nan 8.190 nan 0.000 0.426 131 I N 6.040 126.649 120.570 0.065 0.000 2.365 131 I HA 0.390 4.561 4.170 0.002 0.000 0.291 131 I C -0.085 176.051 176.117 0.032 0.000 1.004 131 I CA -0.198 61.133 61.300 0.052 0.000 1.311 131 I CB 1.669 39.705 38.000 0.059 0.000 1.401 131 I HN 0.342 nan 8.210 nan 0.000 0.491 132 V N 9.776 129.704 119.914 0.024 0.000 2.347 132 V HA 0.204 4.325 4.120 0.002 0.000 0.280 132 V C -1.499 174.621 176.094 0.043 0.000 1.021 132 V CA -1.255 61.051 62.300 0.009 0.000 0.847 132 V CB 1.486 33.316 31.823 0.012 0.000 0.990 132 V HN 0.579 nan 8.190 nan 0.000 0.444 133 P HA -0.152 nan 4.420 nan 0.000 0.216 133 P C 0.311 177.707 177.300 0.159 0.000 1.154 133 P CA 1.562 64.706 63.100 0.073 0.000 0.865 133 P CB 0.130 31.829 31.700 -0.002 0.000 0.789 134 H N -2.483 116.670 119.070 0.138 0.000 2.856 134 H HA 0.092 4.648 4.556 0.001 0.000 0.355 134 H C 0.404 175.745 175.328 0.023 0.000 1.079 134 H CA -0.793 55.302 56.048 0.079 0.000 1.240 134 H CB 1.020 30.782 29.762 -0.001 0.000 1.701 134 H HN -0.038 nan 8.280 nan 0.000 0.527 135 Y N 3.747 124.032 120.300 -0.024 0.000 2.465 135 Y HA -0.142 4.409 4.550 0.001 0.000 0.289 135 Y C 1.930 177.832 175.900 0.004 0.000 1.150 135 Y CA 1.216 59.256 58.100 -0.099 0.000 1.293 135 Y CB -0.289 38.067 38.460 -0.174 0.000 0.977 135 Y HN 0.424 nan 8.280 nan 0.000 0.556 136 K N -0.578 119.721 120.400 -0.168 0.000 2.365 136 K HA -0.146 4.175 4.320 0.002 0.000 0.199 136 K C 0.494 176.917 176.600 -0.295 0.000 1.045 136 K CA 1.167 57.264 56.287 -0.316 0.000 0.962 136 K CB -0.693 31.406 32.500 -0.669 0.000 0.759 136 K HN 0.387 nan 8.250 nan 0.000 0.469 137 Y N 1.501 121.797 120.300 -0.007 0.000 2.502 137 Y HA 0.234 4.786 4.550 0.002 0.000 0.295 137 Y C 0.846 176.773 175.900 0.044 0.000 1.193 137 Y CA -0.063 58.020 58.100 -0.028 0.000 1.295 137 Y CB -0.289 38.095 38.460 -0.127 0.000 1.059 137 Y HN 0.010 nan 8.280 nan 0.000 0.514 138 M N -1.161 118.549 119.600 0.184 0.000 2.573 138 M HA 0.326 4.807 4.480 0.002 0.000 0.309 138 M C -1.428 175.144 176.300 0.454 0.000 1.202 138 M CA -0.825 54.609 55.300 0.223 0.000 0.975 138 M CB 1.676 34.199 32.600 -0.129 0.000 1.600 138 M HN -0.002 nan 8.290 nan 0.000 0.479 139 Y N 0.736 121.236 120.300 0.333 0.000 2.361 139 Y HA 0.341 4.892 4.550 0.002 0.000 0.328 139 Y C -1.051 174.962 175.900 0.188 0.000 1.044 139 Y CA -0.966 57.270 58.100 0.226 0.000 1.085 139 Y CB 1.375 39.823 38.460 -0.020 0.000 1.194 139 Y HN 0.502 nan 8.280 nan 0.000 0.438 140 K N 6.363 126.755 120.400 -0.012 0.000 2.412 140 K HA 0.320 4.641 4.320 0.002 0.000 0.281 140 K C -0.892 175.790 176.600 0.136 0.000 1.027 140 K CA -0.071 56.263 56.287 0.079 0.000 0.989 140 K CB 0.622 33.107 32.500 -0.024 0.000 0.935 140 K HN 0.592 nan 8.250 nan 0.000 0.475 141 L N 3.181 124.497 121.223 0.156 0.000 2.334 141 L HA 0.334 4.675 4.340 0.002 0.000 0.277 141 L C 1.115 178.037 176.870 0.086 0.000 1.075 141 L CA -0.325 54.601 54.840 0.143 0.000 0.804 141 L CB 1.312 43.441 42.059 0.116 0.000 1.174 141 L HN 0.667 nan 8.230 nan 0.000 0.438 142 R N 0.602 121.147 120.500 0.076 0.000 2.977 142 R HA 0.162 4.503 4.340 0.002 0.000 0.161 142 R C 1.977 178.299 176.300 0.038 0.000 0.805 142 R CA 0.115 56.243 56.100 0.046 0.000 1.044 142 R CB 0.041 30.365 30.300 0.040 0.000 1.433 142 R HN 0.526 nan 8.270 nan 0.000 0.570 143 R N 0.139 120.663 120.500 0.039 0.000 2.075 143 R HA 0.174 4.515 4.340 0.002 0.000 0.226 143 R C -0.169 176.145 176.300 0.023 0.000 1.114 143 R CA 0.644 56.760 56.100 0.026 0.000 0.972 143 R CB -0.004 30.308 30.300 0.021 0.000 0.869 143 R HN 0.079 nan 8.270 nan 0.000 0.437 144 L N 2.769 124.009 121.223 0.029 0.000 2.375 144 L HA 0.197 4.538 4.340 0.002 0.000 0.271 144 L C -0.226 176.662 176.870 0.030 0.000 1.107 144 L CA -0.983 53.871 54.840 0.023 0.000 0.806 144 L CB 1.185 43.256 42.059 0.019 0.000 1.146 144 L HN 0.287 nan 8.230 nan 0.000 0.447 145 N N 1.396 120.109 118.700 0.022 0.000 2.434 145 N HA 0.320 5.061 4.740 0.002 0.000 0.266 145 N C 0.606 176.131 175.510 0.025 0.000 1.223 145 N CA -0.133 52.930 53.050 0.023 0.000 0.972 145 N CB 0.881 39.376 38.487 0.014 0.000 1.207 145 N HN 0.606 nan 8.380 nan 0.000 0.525 146 A N 0.088 122.922 122.820 0.025 0.000 1.940 146 A HA -0.120 4.201 4.320 0.002 0.000 0.219 146 A C 1.999 179.594 177.584 0.018 0.000 1.176 146 A CA 1.794 53.846 52.037 0.026 0.000 0.631 146 A CB -1.160 17.851 19.000 0.018 0.000 0.814 146 A HN 0.478 nan 8.150 nan 0.000 0.446 147 V N 0.046 119.965 119.914 0.008 0.000 2.295 147 V HA -0.275 3.846 4.120 0.002 0.000 0.246 147 V C 2.381 178.479 176.094 0.007 0.000 1.049 147 V CA 2.317 64.618 62.300 0.002 0.000 1.024 147 V CB -0.880 30.940 31.823 -0.005 0.000 0.648 147 V HN 0.663 nan 8.190 nan 0.000 0.447 148 E N 0.285 120.490 120.200 0.009 0.000 2.110 148 E HA -0.170 4.181 4.350 0.002 0.000 0.193 148 E C 2.222 178.831 176.600 0.015 0.000 0.988 148 E CA 1.335 57.740 56.400 0.009 0.000 0.804 148 E CB -0.285 29.420 29.700 0.007 0.000 0.745 148 E HN 0.620 nan 8.360 nan 0.000 0.458 149 A N 1.172 124.006 122.820 0.024 0.000 1.935 149 A HA 0.159 4.480 4.320 0.002 0.000 0.214 149 A C 2.348 179.965 177.584 0.055 0.000 1.178 149 A CA 0.970 53.028 52.037 0.036 0.000 0.640 149 A CB -0.358 18.673 19.000 0.052 0.000 0.825 149 A HN 0.255 nan 8.150 nan 0.000 0.447 150 A N 0.828 123.675 122.820 0.045 0.000 1.892 150 A HA -0.100 4.221 4.320 0.002 0.000 0.218 150 A C 0.119 177.733 177.584 0.050 0.000 1.188 150 A CA 2.085 54.147 52.037 0.042 0.000 0.631 150 A CB -1.754 17.255 19.000 0.014 0.000 0.822 150 A HN 0.441 nan 8.150 nan 0.000 0.447 151 P HA -0.091 nan 4.420 nan 0.000 0.222 151 P C 1.088 178.442 177.300 0.090 0.000 1.147 151 P CA 0.529 63.664 63.100 0.057 0.000 0.790 151 P CB -0.026 31.697 31.700 0.039 0.000 0.780 152 L N -0.550 120.724 121.223 0.086 0.000 2.275 152 L HA -0.092 4.249 4.340 0.002 0.000 0.215 152 L C 2.179 179.163 176.870 0.191 0.000 1.119 152 L CA 2.080 56.980 54.840 0.100 0.000 0.790 152 L CB -2.187 39.898 42.059 0.044 0.000 0.919 152 L HN 0.133 nan 8.230 nan 0.000 0.443 153 T N -5.948 108.737 114.554 0.218 0.000 3.113 153 T HA -0.115 4.236 4.350 0.002 0.000 0.263 153 T C 1.732 176.620 174.700 0.315 0.000 1.143 153 T CA 0.937 63.186 62.100 0.248 0.000 1.090 153 T CB -0.464 68.453 68.868 0.081 0.000 0.922 153 T HN 0.384 nan 8.240 nan 0.000 0.521 154 C N -0.291 119.194 119.300 0.308 0.000 3.002 154 C HA 0.411 4.872 4.460 0.002 0.000 0.274 154 C C 2.822 177.944 174.990 0.221 0.000 2.224 154 C CA 0.630 59.893 59.018 0.408 0.000 1.788 154 C CB 0.071 28.098 27.740 0.479 0.000 1.444 154 C HN 0.465 nan 8.230 nan 0.000 0.740 155 S N 0.979 116.779 115.700 0.167 0.000 2.382 155 S HA 0.017 4.488 4.470 0.002 0.000 0.228 155 S C 1.775 176.429 174.600 0.090 0.000 1.027 155 S CA 1.662 59.923 58.200 0.102 0.000 0.991 155 S CB -0.691 62.557 63.200 0.080 0.000 0.823 155 S HN 0.842 nan 8.310 nan 0.000 0.469 156 G N 1.500 110.363 108.800 0.106 0.000 2.414 156 G HA2 -0.142 3.819 3.960 0.002 0.000 0.215 156 G HA3 -0.142 3.819 3.960 0.002 0.000 0.215 156 G C 1.373 176.343 174.900 0.116 0.000 1.188 156 G CA 0.625 45.781 45.100 0.094 0.000 0.783 156 G HN 0.485 nan 8.290 nan 0.000 0.537 157 I N 0.608 121.261 120.570 0.139 0.000 2.286 157 I HA -0.152 4.019 4.170 0.002 0.000 0.248 157 I C 2.783 178.945 176.117 0.075 0.000 1.115 157 I CA 1.633 63.007 61.300 0.124 0.000 1.392 157 I CB -0.096 38.019 38.000 0.191 0.000 1.065 157 I HN 0.140 nan 8.210 nan 0.000 0.418 158 T N 0.203 114.772 114.554 0.024 0.000 2.708 158 T HA -0.177 4.174 4.350 0.002 0.000 0.266 158 T C 1.727 176.439 174.700 0.020 0.000 1.037 158 T CA 2.215 64.296 62.100 -0.032 0.000 1.146 158 T CB -0.392 68.447 68.868 -0.049 0.000 0.865 158 T HN 0.414 nan 8.240 nan 0.000 0.435 159 T N 0.676 115.260 114.554 0.050 0.000 2.857 159 T HA -0.041 4.310 4.350 0.002 0.000 0.266 159 T C 1.604 176.341 174.700 0.061 0.000 1.048 159 T CA 0.866 62.991 62.100 0.041 0.000 1.139 159 T CB -0.424 68.467 68.868 0.038 0.000 0.874 159 T HN 0.457 nan 8.240 nan 0.000 0.455 160 Y N 2.104 122.391 120.300 -0.021 0.000 2.145 160 Y HA -0.117 4.434 4.550 0.002 0.000 0.286 160 Y C 2.669 178.553 175.900 -0.026 0.000 1.145 160 Y CA 1.495 59.581 58.100 -0.023 0.000 1.148 160 Y CB -0.155 38.294 38.460 -0.017 0.000 0.981 160 Y HN -0.039 nan 8.280 nan 0.000 0.507 161 R N 0.148 120.761 120.500 0.190 0.000 2.092 161 R HA -0.129 4.212 4.340 0.002 0.000 0.231 161 R C 2.346 178.638 176.300 -0.012 0.000 1.119 161 R CA 1.157 57.304 56.100 0.079 0.000 0.970 161 R CB -0.515 29.806 30.300 0.035 0.000 0.864 161 R HN 0.438 nan 8.270 nan 0.000 0.440 162 A N 0.235 123.045 122.820 -0.016 0.000 1.908 162 A HA -0.122 4.199 4.320 0.002 0.000 0.218 162 A C 2.227 179.768 177.584 -0.071 0.000 1.181 162 A CA 1.661 53.678 52.037 -0.032 0.000 0.627 162 A CB -0.570 18.414 19.000 -0.026 0.000 0.818 162 A HN 0.230 nan 8.150 nan 0.000 0.445 163 V N -0.113 119.735 119.914 -0.110 0.000 2.358 163 V HA -0.229 3.892 4.120 0.002 0.000 0.246 163 V C 2.644 178.638 176.094 -0.166 0.000 1.047 163 V CA 2.164 64.374 62.300 -0.150 0.000 1.035 163 V CB -0.764 30.941 31.823 -0.196 0.000 0.658 163 V HN 0.623 nan 8.190 nan 0.000 0.452 164 R N 0.225 120.601 120.500 -0.208 0.000 2.081 164 R HA -0.178 4.163 4.340 0.002 0.000 0.235 164 R C 2.352 178.607 176.300 -0.076 0.000 1.131 164 R CA 1.616 57.621 56.100 -0.158 0.000 0.960 164 R CB -0.162 30.056 30.300 -0.137 0.000 0.856 164 R HN 0.447 nan 8.270 nan 0.000 0.436 165 K N -0.366 120.003 120.400 -0.051 0.000 2.283 165 K HA -0.058 4.263 4.320 0.002 0.000 0.202 165 K C 1.748 178.326 176.600 -0.038 0.000 1.048 165 K CA 0.987 57.259 56.287 -0.023 0.000 0.948 165 K CB 0.035 32.534 32.500 -0.001 0.000 0.742 165 K HN 0.195 nan 8.250 nan 0.000 0.458 166 A N 0.884 123.667 122.820 -0.062 0.000 2.209 166 A HA -0.035 4.285 4.320 0.002 0.000 0.212 166 A C 0.625 178.173 177.584 -0.059 0.000 1.158 166 A CA 0.534 52.529 52.037 -0.070 0.000 0.742 166 A CB -0.182 18.766 19.000 -0.088 0.000 0.790 166 A HN 0.189 nan 8.150 nan 0.000 0.472 167 S N -1.123 114.545 115.700 -0.053 0.000 3.550 167 S HA -0.143 4.328 4.470 0.002 0.000 0.372 167 S C 0.078 174.652 174.600 -0.043 0.000 0.966 167 S CA 0.666 58.840 58.200 -0.042 0.000 1.229 167 S CB -1.977 61.205 63.200 -0.029 0.000 0.917 167 S HN 0.535 nan 8.310 nan 0.000 0.496 168 L N 1.445 122.636 121.223 -0.053 0.000 2.418 168 L HA 0.645 4.986 4.340 0.002 0.000 0.265 168 L C 0.606 177.453 176.870 -0.038 0.000 1.143 168 L CA -0.412 54.400 54.840 -0.047 0.000 0.809 168 L CB 0.750 42.775 42.059 -0.057 0.000 1.124 168 L HN 0.559 nan 8.230 nan 0.000 0.456 169 D N -0.069 120.314 120.400 -0.029 0.000 2.692 169 D HA 0.314 4.955 4.640 0.002 0.000 0.303 169 D C -2.560 173.730 176.300 -0.016 0.000 1.278 169 D CA -1.366 52.621 54.000 -0.022 0.000 0.852 169 D CB 1.173 41.962 40.800 -0.017 0.000 1.375 169 D HN 0.025 nan 8.370 nan 0.000 0.453 170 P HA -0.007 nan 4.420 nan 0.000 0.225 170 P C 0.926 178.225 177.300 -0.002 0.000 1.148 170 P CA 1.525 64.622 63.100 -0.006 0.000 0.779 170 P CB -0.006 31.692 31.700 -0.004 0.000 0.780 171 T N -4.975 109.576 114.554 -0.005 0.000 3.129 171 T HA 0.167 4.518 4.350 0.002 0.000 0.251 171 T C 0.643 175.341 174.700 -0.004 0.000 1.117 171 T CA 0.169 62.267 62.100 -0.003 0.000 1.034 171 T CB -0.204 68.661 68.868 -0.004 0.000 0.968 171 T HN 0.031 nan 8.240 nan 0.000 0.526 172 K N 0.476 120.872 120.400 -0.007 0.000 2.306 172 K HA 0.652 4.973 4.320 0.002 0.000 0.236 172 K C -0.904 175.692 176.600 -0.007 0.000 1.013 172 K CA -0.820 55.460 56.287 -0.011 0.000 0.857 172 K CB 1.974 34.462 32.500 -0.020 0.000 1.214 172 K HN -0.060 nan 8.250 nan 0.000 0.449 173 T N 1.387 115.934 114.554 -0.012 0.000 2.861 173 T HA 0.406 4.757 4.350 0.002 0.000 0.287 173 T C -1.468 173.218 174.700 -0.023 0.000 1.003 173 T CA -0.690 61.406 62.100 -0.007 0.000 0.977 173 T CB 1.141 70.004 68.868 -0.009 0.000 0.996 173 T HN 0.310 nan 8.240 nan 0.000 0.448 174 L N 3.616 124.825 121.223 -0.024 0.000 2.334 174 L HA 0.827 5.168 4.340 0.002 0.000 0.276 174 L C -1.393 175.448 176.870 -0.049 0.000 1.014 174 L CA -0.923 53.889 54.840 -0.048 0.000 0.815 174 L CB 1.363 43.389 42.059 -0.055 0.000 1.268 174 L HN 0.569 nan 8.230 nan 0.000 0.428 175 L N 5.695 126.870 121.223 -0.081 0.000 2.296 175 L HA 0.630 4.971 4.340 0.002 0.000 0.286 175 L C -1.113 175.666 176.870 -0.152 0.000 1.023 175 L CA -0.198 54.581 54.840 -0.102 0.000 0.812 175 L CB 1.637 43.632 42.059 -0.105 0.000 1.223 175 L HN 0.443 nan 8.230 nan 0.000 0.421 176 V N 6.145 125.976 119.914 -0.138 0.000 2.370 176 V HA 0.402 4.523 4.120 0.002 0.000 0.279 176 V C 0.011 175.987 176.094 -0.197 0.000 1.029 176 V CA -0.712 61.498 62.300 -0.149 0.000 0.870 176 V CB 1.555 33.320 31.823 -0.098 0.000 0.984 176 V HN 0.552 nan 8.190 nan 0.000 0.451 177 V N 3.983 123.751 119.914 -0.244 0.000 2.607 177 V HA 0.560 4.681 4.120 0.002 0.000 0.289 177 V C 1.246 177.249 176.094 -0.152 0.000 1.053 177 V CA 0.648 62.765 62.300 -0.304 0.000 0.996 177 V CB 0.980 32.611 31.823 -0.322 0.000 0.995 177 V HN 1.230 nan 8.190 nan 0.000 0.476 178 G N 3.906 112.637 108.800 -0.115 0.000 2.323 178 G HA2 -0.188 3.773 3.960 0.002 0.000 0.292 178 G HA3 -0.188 3.773 3.960 0.002 0.000 0.292 178 G C 0.882 175.751 174.900 -0.052 0.000 1.040 178 G CA 0.539 45.606 45.100 -0.055 0.000 0.942 178 G HN 1.436 nan 8.290 nan 0.000 0.506 179 A N -0.669 122.114 122.820 -0.061 0.000 2.125 179 A HA 0.355 4.676 4.320 0.002 0.000 0.219 179 A C 2.448 180.013 177.584 -0.031 0.000 1.156 179 A CA 2.125 54.133 52.037 -0.049 0.000 0.671 179 A CB -0.140 18.829 19.000 -0.051 0.000 0.794 179 A HN 1.606 nan 8.150 nan 0.000 0.459 180 G N -0.885 107.901 108.800 -0.023 0.000 3.042 180 G HA2 0.398 4.359 3.960 0.002 0.000 0.212 180 G HA3 0.398 4.359 3.960 0.002 0.000 0.212 180 G C 0.753 175.646 174.900 -0.012 0.000 1.166 180 G CA 0.566 45.658 45.100 -0.014 0.000 0.767 180 G HN 0.689 nan 8.290 nan 0.000 0.546 181 G N -0.528 108.263 108.800 -0.016 0.000 2.563 181 G HA2 0.410 4.371 3.960 0.002 0.000 0.283 181 G HA3 0.410 4.371 3.960 0.002 0.000 0.283 181 G C 1.254 176.146 174.900 -0.014 0.000 1.309 181 G CA 0.153 45.245 45.100 -0.014 0.000 1.022 181 G HN 0.168 nan 8.290 nan 0.000 0.501 182 G N -0.882 107.910 108.800 -0.014 0.000 2.421 182 G HA2 -0.113 3.848 3.960 0.002 0.000 0.216 182 G HA3 -0.113 3.848 3.960 0.002 0.000 0.216 182 G C 1.631 176.527 174.900 -0.007 0.000 1.171 182 G CA 0.782 45.877 45.100 -0.009 0.000 0.775 182 G HN 0.330 nan 8.290 nan 0.000 0.543 183 L N 1.431 122.648 121.223 -0.010 0.000 2.072 183 L HA 0.180 4.521 4.340 0.002 0.000 0.205 183 L C 3.064 179.925 176.870 -0.015 0.000 1.079 183 L CA 1.571 56.407 54.840 -0.007 0.000 0.752 183 L CB -1.192 40.861 42.059 -0.010 0.000 0.906 183 L HN 0.244 nan 8.230 nan 0.000 0.436 184 G N -1.054 107.732 108.800 -0.024 0.000 2.446 184 G HA2 -0.303 3.658 3.960 0.002 0.000 0.217 184 G HA3 -0.303 3.658 3.960 0.002 0.000 0.217 184 G C 1.590 176.473 174.900 -0.028 0.000 1.168 184 G CA 1.523 46.603 45.100 -0.033 0.000 0.771 184 G HN 0.461 nan 8.290 nan 0.000 0.551 185 T N -1.152 113.390 114.554 -0.020 0.000 2.867 185 T HA -0.102 4.249 4.350 0.002 0.000 0.268 185 T C 2.284 176.976 174.700 -0.013 0.000 1.057 185 T CA 1.682 63.772 62.100 -0.017 0.000 1.136 185 T CB -0.205 68.655 68.868 -0.012 0.000 0.874 185 T HN 0.168 nan 8.240 nan 0.000 0.466 186 M N 2.439 122.035 119.600 -0.008 0.000 2.132 186 M HA 0.310 4.791 4.480 0.002 0.000 0.263 186 M C 2.454 178.752 176.300 -0.004 0.000 1.065 186 M CA 1.376 56.677 55.300 0.001 0.000 1.122 186 M CB -1.024 31.583 32.600 0.012 0.000 1.365 186 M HN 0.311 nan 8.290 nan 0.000 0.411 187 A N -0.668 122.143 122.820 -0.015 0.000 1.877 187 A HA -0.099 4.222 4.320 0.002 0.000 0.216 187 A C 2.182 179.744 177.584 -0.036 0.000 1.186 187 A CA 2.074 54.093 52.037 -0.029 0.000 0.620 187 A CB -1.351 17.624 19.000 -0.042 0.000 0.822 187 A HN 0.386 nan 8.150 nan 0.000 0.443 188 V N -0.000 119.893 119.914 -0.034 0.000 2.287 188 V HA -0.357 3.764 4.120 0.002 0.000 0.248 188 V C 2.701 178.778 176.094 -0.027 0.000 1.053 188 V CA 2.396 64.676 62.300 -0.033 0.000 1.027 188 V CB -0.948 30.858 31.823 -0.029 0.000 0.646 188 V HN 0.638 nan 8.190 nan 0.000 0.447 189 Q N -0.748 119.040 119.800 -0.020 0.000 2.061 189 Q HA -0.187 4.154 4.340 0.002 0.000 0.204 189 Q C 2.286 178.278 176.000 -0.013 0.000 0.984 189 Q CA 1.969 57.764 55.803 -0.014 0.000 0.846 189 Q CB -0.239 28.495 28.738 -0.006 0.000 0.902 189 Q HN 0.603 nan 8.270 nan 0.000 0.421 190 I N 0.344 120.907 120.570 -0.011 0.000 2.179 190 I HA -0.268 3.903 4.170 0.002 0.000 0.242 190 I C 2.421 178.509 176.117 -0.048 0.000 1.088 190 I CA 0.954 62.245 61.300 -0.014 0.000 1.357 190 I CB -0.397 37.599 38.000 -0.005 0.000 1.051 190 I HN 0.155 nan 8.210 nan 0.000 0.409 191 A N 0.771 123.557 122.820 -0.057 0.000 1.933 191 A HA -0.275 4.046 4.320 0.002 0.000 0.218 191 A C 2.322 179.877 177.584 -0.048 0.000 1.175 191 A CA 2.096 54.094 52.037 -0.066 0.000 0.628 191 A CB -0.511 18.452 19.000 -0.061 0.000 0.814 191 A HN 0.354 nan 8.150 nan 0.000 0.444 192 K N -0.252 120.126 120.400 -0.036 0.000 2.148 192 K HA 0.026 4.347 4.320 0.002 0.000 0.204 192 K C 1.903 178.489 176.600 -0.024 0.000 1.050 192 K CA 1.324 57.594 56.287 -0.028 0.000 0.942 192 K CB -0.306 32.178 32.500 -0.026 0.000 0.724 192 K HN 0.337 nan 8.250 nan 0.000 0.446 193 A N 0.211 123.018 122.820 -0.021 0.000 2.016 193 A HA -0.005 4.316 4.320 0.002 0.000 0.217 193 A C 1.915 179.491 177.584 -0.015 0.000 1.162 193 A CA 1.259 53.289 52.037 -0.011 0.000 0.662 193 A CB -0.167 18.834 19.000 0.002 0.000 0.812 193 A HN 0.279 nan 8.150 nan 0.000 0.450 194 V N -2.855 117.039 119.914 -0.033 0.000 3.528 194 V HA 0.206 4.327 4.120 0.002 0.000 0.294 194 V C 1.317 177.380 176.094 -0.052 0.000 1.404 194 V CA 1.372 63.645 62.300 -0.045 0.000 1.065 194 V CB -0.022 31.745 31.823 -0.094 0.000 0.904 194 V HN 0.600 nan 8.190 nan 0.000 0.435 195 S N -1.097 114.575 115.700 -0.047 0.000 2.727 195 S HA 0.482 4.953 4.470 0.002 0.000 0.249 195 S C 1.839 176.422 174.600 -0.029 0.000 1.079 195 S CA 1.119 59.292 58.200 -0.044 0.000 0.912 195 S CB 0.734 63.900 63.200 -0.055 0.000 0.861 195 S HN 1.763 nan 8.310 nan 0.000 0.484 196 G N 1.737 110.523 108.800 -0.023 0.000 2.199 196 G HA2 -0.122 3.839 3.960 0.002 0.000 0.254 196 G HA3 -0.122 3.839 3.960 0.002 0.000 0.254 196 G C 0.419 175.313 174.900 -0.011 0.000 0.982 196 G CA 0.143 45.234 45.100 -0.015 0.000 0.632 196 G HN 1.435 nan 8.290 nan 0.000 0.529 197 A N 0.251 123.061 122.820 -0.016 0.000 2.425 197 A HA 0.624 4.945 4.320 0.002 0.000 0.242 197 A C 0.847 178.434 177.584 0.004 0.000 1.077 197 A CA 1.196 53.227 52.037 -0.010 0.000 0.781 197 A CB 0.241 19.228 19.000 -0.022 0.000 1.020 197 A HN 0.791 nan 8.150 nan 0.000 0.494 198 T N 1.861 116.430 114.554 0.025 0.000 2.884 198 T HA 0.423 4.774 4.350 0.002 0.000 0.298 198 T C 0.010 174.746 174.700 0.060 0.000 0.998 198 T CA 0.601 62.740 62.100 0.064 0.000 1.124 198 T CB -0.081 68.857 68.868 0.118 0.000 0.931 198 T HN 0.369 nan 8.240 nan 0.000 0.531 199 I N 3.987 124.599 120.570 0.069 0.000 2.389 199 I HA 0.437 4.608 4.170 0.002 0.000 0.288 199 I C -0.278 175.898 176.117 0.098 0.000 0.999 199 I CA -0.681 60.646 61.300 0.045 0.000 1.129 199 I CB 1.412 39.414 38.000 0.004 0.000 1.288 199 I HN 0.433 nan 8.210 nan 0.000 0.444 200 I N 5.103 125.718 120.570 0.075 0.000 2.377 200 I HA 0.494 4.665 4.170 0.002 0.000 0.293 200 I C 0.550 176.676 176.117 0.015 0.000 0.987 200 I CA -0.393 60.961 61.300 0.090 0.000 1.185 200 I CB 1.819 39.850 38.000 0.052 0.000 1.341 200 I HN 0.611 nan 8.210 nan 0.000 0.455 201 G N 4.915 113.725 108.800 0.017 0.000 2.415 201 G HA2 0.577 4.538 3.960 0.002 0.000 0.327 201 G HA3 0.577 4.538 3.960 0.002 0.000 0.327 201 G C -1.419 173.465 174.900 -0.026 0.000 1.182 201 G CA -0.453 44.632 45.100 -0.025 0.000 0.924 201 G HN 0.390 nan 8.290 nan 0.000 0.470 202 V N 1.734 121.605 119.914 -0.072 0.000 2.680 202 V HA 0.772 4.893 4.120 0.002 0.000 0.309 202 V C -1.273 174.793 176.094 -0.046 0.000 1.052 202 V CA -0.636 61.633 62.300 -0.051 0.000 0.908 202 V CB 2.033 33.806 31.823 -0.083 0.000 1.001 202 V HN 0.847 nan 8.190 nan 0.000 0.431 203 D N 1.931 122.331 120.400 0.000 0.000 2.825 203 D HA 0.385 5.026 4.640 0.002 0.000 0.327 203 D C -0.096 176.225 176.300 0.034 0.000 1.277 203 D CA 0.433 54.438 54.000 0.009 0.000 0.950 203 D CB 2.444 43.243 40.800 -0.001 0.000 1.438 203 D HN 0.566 nan 8.370 nan 0.000 0.526 204 V N -1.624 118.308 119.914 0.030 0.000 3.432 204 V HA 0.554 4.675 4.120 0.002 0.000 0.298 204 V C 0.298 176.407 176.094 0.024 0.000 1.464 204 V CA -0.052 62.269 62.300 0.035 0.000 1.046 204 V CB 0.221 32.066 31.823 0.036 0.000 0.887 204 V HN 0.262 nan 8.190 nan 0.000 0.441 205 R N -0.556 119.955 120.500 0.018 0.000 2.771 205 R HA 0.693 5.034 4.340 0.002 0.000 0.274 205 R C 1.238 177.546 176.300 0.013 0.000 0.987 205 R CA 0.056 56.164 56.100 0.014 0.000 0.908 205 R CB 1.699 32.006 30.300 0.011 0.000 1.213 205 R HN 0.107 nan 8.270 nan 0.000 0.468 206 E N 1.741 121.948 120.200 0.012 0.000 2.070 206 E HA -0.257 4.094 4.350 0.002 0.000 0.197 206 E C 1.384 177.989 176.600 0.007 0.000 1.004 206 E CA 2.227 58.633 56.400 0.010 0.000 0.805 206 E CB -0.518 nan 29.700 nan 0.000 0.744 206 E HN 0.729 nan 8.360 nan 0.000 0.451 207 E N 0.286 120.489 120.200 0.006 0.000 2.106 207 E HA 0.109 4.460 4.350 0.002 0.000 0.192 207 E C 2.289 178.891 176.600 0.003 0.000 0.984 207 E CA 1.206 57.608 56.400 0.004 0.000 0.806 207 E CB -0.334 29.369 29.700 0.005 0.000 0.750 207 E HN 0.561 nan 8.360 nan 0.000 0.458 208 A N 0.725 123.548 122.820 0.004 0.000 1.898 208 A HA -0.124 4.197 4.320 0.002 0.000 0.216 208 A C 2.469 180.053 177.584 0.000 0.000 1.181 208 A CA 1.236 53.275 52.037 0.002 0.000 0.620 208 A CB -0.709 18.294 19.000 0.004 0.000 0.819 208 A HN 0.158 nan 8.150 nan 0.000 0.442 209 V N 0.209 120.125 119.914 0.004 0.000 2.407 209 V HA -0.207 3.914 4.120 0.002 0.000 0.248 209 V C 2.600 178.694 176.094 0.001 0.000 1.055 209 V CA 2.076 64.379 62.300 0.005 0.000 1.049 209 V CB -0.661 31.170 31.823 0.013 0.000 0.662 209 V HN 0.497 nan 8.190 nan 0.000 0.455 210 E N 0.346 120.547 120.200 0.001 0.000 2.051 210 E HA -0.195 4.155 4.350 0.002 0.000 0.192 210 E C 2.403 179.000 176.600 -0.006 0.000 0.991 210 E CA 1.579 57.977 56.400 -0.003 0.000 0.799 210 E CB -0.512 29.187 29.700 -0.002 0.000 0.748 210 E HN 0.556 nan 8.360 nan 0.000 0.449 211 A N 1.327 124.144 122.820 -0.006 0.000 1.908 211 A HA -0.149 4.172 4.320 0.002 0.000 0.218 211 A C 2.407 179.984 177.584 -0.011 0.000 1.181 211 A CA 2.261 54.293 52.037 -0.008 0.000 0.627 211 A CB -0.584 18.412 19.000 -0.007 0.000 0.818 211 A HN 0.280 nan 8.150 nan 0.000 0.445 212 A N -0.549 122.264 122.820 -0.012 0.000 1.933 212 A HA -0.143 4.178 4.320 0.002 0.000 0.218 212 A C 2.110 179.683 177.584 -0.017 0.000 1.175 212 A CA 2.024 54.052 52.037 -0.015 0.000 0.628 212 A CB -0.401 18.590 19.000 -0.014 0.000 0.814 212 A HN 0.534 nan 8.150 nan 0.000 0.444 213 K N -0.553 119.838 120.400 -0.016 0.000 2.026 213 K HA -0.112 4.209 4.320 0.002 0.000 0.208 213 K C 2.267 178.852 176.600 -0.025 0.000 1.048 213 K CA 1.467 57.741 56.287 -0.023 0.000 0.929 213 K CB -0.129 32.359 32.500 -0.020 0.000 0.713 213 K HN 0.385 nan 8.250 nan 0.000 0.439 214 R N -0.247 120.242 120.500 -0.019 0.000 2.096 214 R HA -0.068 4.273 4.340 0.002 0.000 0.235 214 R C 2.162 178.451 176.300 -0.019 0.000 1.127 214 R CA 1.306 57.395 56.100 -0.018 0.000 0.968 214 R CB -0.286 30.006 30.300 -0.014 0.000 0.861 214 R HN 0.223 nan 8.270 nan 0.000 0.440 215 A N -0.533 122.276 122.820 -0.019 0.000 2.067 215 A HA 0.067 4.388 4.320 0.002 0.000 0.219 215 A C 1.536 179.107 177.584 -0.022 0.000 1.158 215 A CA 1.431 53.457 52.037 -0.018 0.000 0.661 215 A CB -0.206 18.784 19.000 -0.018 0.000 0.801 215 A HN 0.492 nan 8.150 nan 0.000 0.452 216 G N -3.017 105.766 108.800 -0.028 0.000 2.198 216 G HA2 0.259 4.220 3.960 0.002 0.000 0.156 216 G HA3 0.259 4.220 3.960 0.002 0.000 0.156 216 G C 0.298 175.174 174.900 -0.041 0.000 1.012 216 G CA 0.034 45.114 45.100 -0.034 0.000 0.692 216 G HN 1.411 nan 8.290 nan 0.000 0.492 217 A N 0.476 123.274 122.820 -0.037 0.000 2.498 217 A HA 0.495 4.816 4.320 0.002 0.000 0.239 217 A C 1.249 178.789 177.584 -0.074 0.000 1.068 217 A CA 0.942 52.959 52.037 -0.033 0.000 0.766 217 A CB 0.301 19.294 19.000 -0.013 0.000 1.003 217 A HN 0.203 nan 8.150 nan 0.000 0.497 218 D N -0.039 120.306 120.400 -0.093 0.000 2.194 218 D HA 0.021 4.662 4.640 0.002 0.000 0.204 218 D C -0.432 175.557 176.300 -0.518 0.000 0.964 218 D CA 1.780 55.609 54.000 -0.285 0.000 0.846 218 D CB 0.040 40.690 40.800 -0.251 0.000 0.962 218 D HN 0.638 nan 8.370 nan 0.000 0.490 219 Y N -0.649 119.642 120.300 -0.014 0.000 2.524 219 Y HA 0.375 4.926 4.550 0.002 0.000 0.347 219 Y C -0.039 175.853 175.900 -0.012 0.000 1.005 219 Y CA -1.281 56.813 58.100 -0.010 0.000 1.025 219 Y CB 2.174 40.630 38.460 -0.006 0.000 1.275 219 Y HN -0.323 nan 8.280 nan 0.000 0.460 220 V N 0.389 120.387 119.914 0.140 0.000 2.962 220 V HA 0.760 4.881 4.120 0.002 0.000 0.313 220 V C -0.973 175.167 176.094 0.078 0.000 1.099 220 V CA -1.090 61.257 62.300 0.078 0.000 0.971 220 V CB 2.435 34.279 31.823 0.036 0.000 1.028 220 V HN 0.699 nan 8.190 nan 0.000 0.430 221 I N 2.505 123.108 120.570 0.055 0.000 2.499 221 I HA 0.429 4.600 4.170 0.002 0.000 0.288 221 I C -0.909 175.237 176.117 0.049 0.000 1.048 221 I CA -0.456 60.878 61.300 0.056 0.000 1.062 221 I CB 2.129 40.168 38.000 0.064 0.000 1.238 221 I HN 0.754 nan 8.210 nan 0.000 0.426 222 N N 4.923 123.651 118.700 0.047 0.000 2.500 222 N HA 0.311 5.052 4.740 0.002 0.000 0.236 222 N C 0.554 176.096 175.510 0.053 0.000 1.022 222 N CA -0.141 52.935 53.050 0.043 0.000 0.935 222 N CB 1.781 40.287 38.487 0.032 0.000 1.147 222 N HN 0.773 nan 8.380 nan 0.000 0.512 223 A N 2.532 125.394 122.820 0.070 0.000 2.209 223 A HA -0.020 4.301 4.320 0.002 0.000 0.212 223 A C 1.765 179.384 177.584 0.058 0.000 1.158 223 A CA 0.800 52.888 52.037 0.085 0.000 0.742 223 A CB -0.041 19.045 19.000 0.144 0.000 0.790 223 A HN 0.608 nan 8.150 nan 0.000 0.472 224 S N -0.898 114.828 115.700 0.044 0.000 2.528 224 S HA 0.106 4.577 4.470 0.002 0.000 0.219 224 S C 1.666 176.281 174.600 0.025 0.000 0.985 224 S CA 0.647 58.865 58.200 0.031 0.000 0.914 224 S CB -0.022 63.193 63.200 0.025 0.000 0.776 224 S HN 0.513 nan 8.310 nan 0.000 0.526 225 M N -0.031 119.586 119.600 0.028 0.000 2.925 225 M HA 0.320 4.801 4.480 0.002 0.000 0.249 225 M C -0.004 176.311 176.300 0.025 0.000 1.439 225 M CA 0.866 56.180 55.300 0.024 0.000 1.217 225 M CB -0.482 32.132 32.600 0.023 0.000 1.245 225 M HN 0.093 nan 8.290 nan 0.000 0.552 226 Q N 0.644 120.463 119.800 0.031 0.000 2.301 226 Q HA 0.265 4.606 4.340 0.002 0.000 0.267 226 Q C -1.111 174.911 176.000 0.036 0.000 1.035 226 Q CA -0.353 55.469 55.803 0.031 0.000 0.856 226 Q CB 1.657 30.415 28.738 0.033 0.000 1.337 226 Q HN 0.083 nan 8.270 nan 0.000 0.450 227 D N 2.283 122.700 120.400 0.029 0.000 2.434 227 D HA 0.016 4.657 4.640 0.002 0.000 0.252 227 D C -1.446 174.880 176.300 0.045 0.000 1.185 227 D CA -1.113 52.904 54.000 0.027 0.000 0.886 227 D CB 0.948 41.757 40.800 0.016 0.000 1.148 227 D HN 0.230 nan 8.370 nan 0.000 0.483 228 P HA -0.128 nan 4.420 nan 0.000 0.217 228 P C 1.569 178.938 177.300 0.114 0.000 1.151 228 P CA 0.803 63.977 63.100 0.123 0.000 0.828 228 P CB 0.254 32.096 31.700 0.237 0.000 0.788 229 L N -0.498 120.766 121.223 0.069 0.000 2.093 229 L HA -0.092 4.249 4.340 0.002 0.000 0.208 229 L C 2.797 179.693 176.870 0.043 0.000 1.085 229 L CA 1.462 56.338 54.840 0.061 0.000 0.755 229 L CB -1.157 40.915 42.059 0.022 0.000 0.904 229 L HN -0.053 nan 8.230 nan 0.000 0.435 230 A N -0.502 122.335 122.820 0.029 0.000 1.898 230 A HA -0.180 4.141 4.320 0.002 0.000 0.216 230 A C 2.249 179.840 177.584 0.013 0.000 1.181 230 A CA 1.305 53.352 52.037 0.017 0.000 0.620 230 A CB -0.321 18.687 19.000 0.013 0.000 0.819 230 A HN 0.273 nan 8.150 nan 0.000 0.442 231 E N -0.021 120.192 120.200 0.021 0.000 2.110 231 E HA -0.124 4.227 4.350 0.002 0.000 0.193 231 E C 1.910 178.503 176.600 -0.012 0.000 0.988 231 E CA 0.932 57.338 56.400 0.009 0.000 0.804 231 E CB -0.311 29.405 29.700 0.028 0.000 0.745 231 E HN 0.716 nan 8.360 nan 0.000 0.458 232 I N 0.697 121.275 120.570 0.014 0.000 2.252 232 I HA -0.258 3.913 4.170 0.002 0.000 0.245 232 I C 2.419 178.520 176.117 -0.027 0.000 1.102 232 I CA 0.786 62.084 61.300 -0.003 0.000 1.385 232 I CB -0.109 37.922 38.000 0.052 0.000 1.064 232 I HN -0.055 nan 8.210 nan 0.000 0.414 233 R N 0.487 120.983 120.500 -0.007 0.000 2.081 233 R HA -0.155 4.186 4.340 0.002 0.000 0.235 233 R C 2.267 178.544 176.300 -0.038 0.000 1.131 233 R CA 1.276 57.366 56.100 -0.015 0.000 0.960 233 R CB -0.908 29.391 30.300 -0.001 0.000 0.856 233 R HN 0.388 nan 8.270 nan 0.000 0.436 234 R N 0.653 121.128 120.500 -0.041 0.000 2.070 234 R HA -0.065 4.276 4.340 0.002 0.000 0.233 234 R C 2.395 178.635 176.300 -0.101 0.000 1.137 234 R CA 1.500 57.568 56.100 -0.053 0.000 0.945 234 R CB -0.341 29.936 30.300 -0.039 0.000 0.845 234 R HN 0.138 nan 8.270 nan 0.000 0.430 235 I N 0.510 120.983 120.570 -0.162 0.000 2.208 235 I HA -0.252 3.919 4.170 0.002 0.000 0.245 235 I C 1.956 177.921 176.117 -0.254 0.000 1.097 235 I CA 1.929 63.034 61.300 -0.325 0.000 1.363 235 I CB -0.335 37.372 38.000 -0.488 0.000 1.051 235 I HN 0.404 nan 8.210 nan 0.000 0.413 236 T N -2.602 111.860 114.554 -0.154 0.000 3.188 236 T HA 0.145 4.496 4.350 0.002 0.000 0.250 236 T C 0.498 175.161 174.700 -0.061 0.000 1.077 236 T CA -0.275 61.766 62.100 -0.099 0.000 0.967 236 T CB -0.320 68.509 68.868 -0.066 0.000 1.006 236 T HN 0.410 nan 8.240 nan 0.000 0.552 237 E N 0.812 120.975 120.200 -0.061 0.000 2.297 237 E HA -0.229 4.122 4.350 0.002 0.000 0.228 237 E C 0.268 176.854 176.600 -0.024 0.000 1.213 237 E CA 0.348 56.726 56.400 -0.037 0.000 0.712 237 E CB -2.167 27.515 29.700 -0.029 0.000 1.202 237 E HN 0.626 nan 8.360 nan 0.000 0.376 238 S N -2.335 113.352 115.700 -0.023 0.000 3.084 238 S HA -0.301 4.170 4.470 0.002 0.000 0.277 238 S C 1.217 175.813 174.600 -0.006 0.000 1.295 238 S CA 1.794 59.988 58.200 -0.011 0.000 1.170 238 S CB -0.703 62.494 63.200 -0.006 0.000 1.412 238 S HN 0.553 nan 8.310 nan 0.000 0.669 239 K N 1.561 121.954 120.400 -0.012 0.000 2.167 239 K HA 0.245 4.566 4.320 0.002 0.000 0.203 239 K C 1.209 177.808 176.600 -0.002 0.000 1.052 239 K CA 1.193 57.476 56.287 -0.007 0.000 0.956 239 K CB -0.266 32.226 32.500 -0.012 0.000 0.735 239 K HN 0.794 nan 8.250 nan 0.000 0.451 240 G N 0.384 109.182 108.800 -0.004 0.000 2.760 240 G HA2 -0.229 3.732 3.960 0.002 0.000 0.246 240 G HA3 -0.229 3.732 3.960 0.002 0.000 0.246 240 G C -0.495 174.402 174.900 -0.005 0.000 1.359 240 G CA -0.341 44.763 45.100 0.006 0.000 0.861 240 G HN 0.434 nan 8.290 nan 0.000 0.541 241 V N -2.470 117.445 119.914 0.001 0.000 2.612 241 V HA 0.683 4.804 4.120 0.002 0.000 0.301 241 V C 0.930 177.011 176.094 -0.022 0.000 1.046 241 V CA 0.242 62.533 62.300 -0.014 0.000 0.946 241 V CB 1.895 33.707 31.823 -0.018 0.000 1.003 241 V HN 0.716 nan 8.190 nan 0.000 0.459 242 D N 2.253 122.635 120.400 -0.030 0.000 2.347 242 D HA 0.286 4.927 4.640 0.002 0.000 0.215 242 D C 0.657 176.925 176.300 -0.054 0.000 0.976 242 D CA 1.556 55.534 54.000 -0.037 0.000 0.884 242 D CB 0.912 41.693 40.800 -0.032 0.000 0.915 242 D HN 0.904 nan 8.370 nan 0.000 0.526 243 A N 0.205 122.986 122.820 -0.066 0.000 2.604 243 A HA 0.524 4.845 4.320 0.002 0.000 0.295 243 A C -1.223 176.279 177.584 -0.135 0.000 1.067 243 A CA -0.578 51.400 52.037 -0.099 0.000 0.683 243 A CB 1.882 20.824 19.000 -0.096 0.000 1.281 243 A HN -0.081 nan 8.150 nan 0.000 0.407 244 V N 2.010 121.785 119.914 -0.232 0.000 2.604 244 V HA 0.514 4.635 4.120 0.002 0.000 0.305 244 V C -0.560 175.281 176.094 -0.422 0.000 1.043 244 V CA -0.276 61.809 62.300 -0.359 0.000 0.888 244 V CB 1.652 33.116 31.823 -0.599 0.000 0.995 244 V HN 0.715 nan 8.190 nan 0.000 0.429 245 I N 3.662 124.047 120.570 -0.309 0.000 2.362 245 I HA 0.424 4.595 4.170 0.002 0.000 0.289 245 I C -0.920 175.064 176.117 -0.221 0.000 0.994 245 I CA -0.174 60.985 61.300 -0.236 0.000 1.158 245 I CB 1.728 39.643 38.000 -0.142 0.000 1.315 245 I HN 0.560 nan 8.210 nan 0.000 0.451 246 D N 8.160 128.459 120.400 -0.168 0.000 2.408 246 D HA 0.353 4.994 4.640 0.002 0.000 0.261 246 D C -0.859 175.494 176.300 0.089 0.000 1.190 246 D CA -0.308 53.673 54.000 -0.031 0.000 0.910 246 D CB 0.722 41.562 40.800 0.067 0.000 1.097 246 D HN 0.277 nan 8.370 nan 0.000 0.522 247 L N 3.171 124.413 121.223 0.030 0.000 2.305 247 L HA 0.338 4.679 4.340 0.002 0.000 0.281 247 L C 0.585 177.458 176.870 0.006 0.000 1.085 247 L CA -0.657 54.202 54.840 0.032 0.000 0.813 247 L CB 0.477 42.534 42.059 -0.004 0.000 1.157 247 L HN 0.311 nan 8.230 nan 0.000 0.436 248 N N 2.035 120.715 118.700 -0.034 0.000 2.681 248 N HA -0.241 4.500 4.740 0.002 0.000 0.259 248 N C -0.632 174.764 175.510 -0.189 0.000 1.066 248 N CA 0.635 53.580 53.050 -0.175 0.000 0.717 248 N CB -1.270 37.133 38.487 -0.141 0.000 0.885 248 N HN 0.632 nan 8.380 nan 0.000 0.547 249 Y N -0.596 119.762 120.300 0.098 0.000 2.385 249 Y HA 0.480 5.031 4.550 0.002 0.000 0.346 249 Y C 1.082 177.041 175.900 0.099 0.000 1.270 249 Y CA -0.604 57.577 58.100 0.134 0.000 1.472 249 Y CB 0.457 39.042 38.460 0.208 0.000 1.354 249 Y HN 0.284 nan 8.280 nan 0.000 0.611 250 S N -0.306 115.542 115.700 0.247 0.000 2.740 250 S HA 0.276 4.747 4.470 0.002 0.000 0.300 250 S C 0.639 175.424 174.600 0.309 0.000 1.147 250 S CA -0.387 57.857 58.200 0.075 0.000 0.871 250 S CB 1.565 64.676 63.200 -0.149 0.000 1.173 250 S HN 0.901 nan 8.310 nan 0.000 0.510 251 E N 0.547 120.912 120.200 0.276 0.000 2.110 251 E HA -0.165 4.186 4.350 0.002 0.000 0.193 251 E C 1.198 177.886 176.600 0.146 0.000 0.988 251 E CA 0.966 57.508 56.400 0.237 0.000 0.804 251 E CB -0.051 29.777 29.700 0.215 0.000 0.745 251 E HN 0.453 nan 8.360 nan 0.000 0.458 252 K N 0.139 120.602 120.400 0.106 0.000 2.025 252 K HA -0.108 4.213 4.320 0.002 0.000 0.207 252 K C 2.489 179.162 176.600 0.122 0.000 1.049 252 K CA 1.866 58.201 56.287 0.080 0.000 0.933 252 K CB -1.025 31.507 32.500 0.053 0.000 0.714 252 K HN 0.375 nan 8.250 nan 0.000 0.438 253 T N 0.191 114.873 114.554 0.213 0.000 2.746 253 T HA -0.068 4.283 4.350 0.002 0.000 0.267 253 T C 2.174 177.074 174.700 0.333 0.000 1.039 253 T CA 0.928 63.254 62.100 0.376 0.000 1.142 253 T CB -0.499 68.635 68.868 0.443 0.000 0.866 253 T HN 0.070 nan 8.240 nan 0.000 0.444 254 L N 1.964 123.333 121.223 0.244 0.000 2.201 254 L HA -0.018 4.323 4.340 0.002 0.000 0.212 254 L C 3.088 179.986 176.870 0.045 0.000 1.105 254 L CA 1.374 56.266 54.840 0.088 0.000 0.775 254 L CB -0.640 41.441 42.059 0.038 0.000 0.913 254 L HN 0.534 nan 8.230 nan 0.000 0.440 255 S N -1.807 113.939 115.700 0.076 0.000 2.501 255 S HA 0.009 4.480 4.470 0.002 0.000 0.220 255 S C 1.582 176.205 174.600 0.039 0.000 0.997 255 S CA 0.308 58.550 58.200 0.071 0.000 0.919 255 S CB 0.154 63.384 63.200 0.050 0.000 0.778 255 S HN 0.149 nan 8.310 nan 0.000 0.523 256 V N -0.117 119.773 119.914 -0.040 0.000 2.721 256 V HA 0.178 4.299 4.120 0.002 0.000 0.236 256 V C 1.874 177.855 176.094 -0.188 0.000 1.116 256 V CA 0.690 62.868 62.300 -0.203 0.000 1.148 256 V CB -0.968 30.554 31.823 -0.501 0.000 0.886 256 V HN 0.437 nan 8.190 nan 0.000 0.490 257 Y N 0.583 121.001 120.300 0.197 0.000 2.421 257 Y HA -0.064 4.487 4.550 0.002 0.000 0.292 257 Y C -0.279 175.814 175.900 0.322 0.000 1.136 257 Y CA 1.026 59.292 58.100 0.277 0.000 1.255 257 Y CB -1.591 37.078 38.460 0.348 0.000 0.991 257 Y HN 0.392 nan 8.280 nan 0.000 0.552 258 P HA -0.157 nan 4.420 nan 0.000 0.222 258 P C 0.791 178.168 177.300 0.129 0.000 1.147 258 P CA 1.621 64.742 63.100 0.036 0.000 0.790 258 P CB -0.003 31.485 31.700 -0.353 0.000 0.780 259 K N -0.599 119.923 120.400 0.203 0.000 2.362 259 K HA 0.036 4.357 4.320 0.002 0.000 0.200 259 K C 1.846 178.533 176.600 0.144 0.000 1.046 259 K CA 1.000 57.407 56.287 0.200 0.000 0.952 259 K CB -0.313 32.272 32.500 0.143 0.000 0.753 259 K HN 0.078 nan 8.250 nan 0.000 0.466 260 A N 1.020 123.939 122.820 0.165 0.000 2.169 260 A HA 0.073 4.394 4.320 0.002 0.000 0.212 260 A C 0.775 178.418 177.584 0.099 0.000 1.153 260 A CA 0.099 52.222 52.037 0.144 0.000 0.756 260 A CB -0.193 18.936 19.000 0.215 0.000 0.813 260 A HN 0.112 nan 8.150 nan 0.000 0.471 261 L N 0.636 121.914 121.223 0.092 0.000 2.453 261 L HA 0.339 4.680 4.340 0.002 0.000 0.272 261 L C 0.942 177.825 176.870 0.022 0.000 1.182 261 L CA -0.475 54.387 54.840 0.037 0.000 0.858 261 L CB 0.720 42.772 42.059 -0.011 0.000 1.120 261 L HN 0.307 nan 8.230 nan 0.000 0.474 262 A N 4.175 126.997 122.820 0.003 0.000 2.296 262 A HA 0.297 4.618 4.320 0.002 0.000 0.264 262 A C 0.065 177.644 177.584 -0.008 0.000 1.097 262 A CA -0.515 51.522 52.037 -0.000 0.000 0.811 262 A CB 0.228 19.223 19.000 -0.008 0.000 1.072 262 A HN 0.718 nan 8.150 nan 0.000 0.495 263 K N 0.493 120.892 120.400 -0.003 0.000 2.485 263 K HA 0.096 4.417 4.320 0.002 0.000 0.277 263 K C 0.177 176.767 176.600 -0.017 0.000 0.990 263 K CA 0.717 57.001 56.287 -0.006 0.000 0.994 263 K CB 0.097 32.598 32.500 0.001 0.000 0.906 263 K HN 0.732 nan 8.250 nan 0.000 0.488 264 Q N -1.361 118.424 119.800 -0.024 0.000 2.305 264 Q HA -0.174 4.167 4.340 0.002 0.000 0.203 264 Q C 0.440 176.411 176.000 -0.048 0.000 0.663 264 Q CA 0.799 56.583 55.803 -0.032 0.000 1.389 264 Q CB -1.711 27.014 28.738 -0.021 0.000 1.566 264 Q HN 0.915 nan 8.270 nan 0.000 0.755 265 G N 1.211 109.977 108.800 -0.058 0.000 2.491 265 G HA2 0.249 4.210 3.960 0.002 0.000 0.238 265 G HA3 0.249 4.210 3.960 0.002 0.000 0.238 265 G C -0.300 174.534 174.900 -0.111 0.000 1.277 265 G CA -0.138 44.919 45.100 -0.072 0.000 0.851 265 G HN 0.036 nan 8.290 nan 0.000 0.573 266 K N 0.970 121.310 120.400 -0.099 0.000 2.307 266 K HA 0.189 4.510 4.320 0.002 0.000 0.263 266 K C -1.534 175.002 176.600 -0.107 0.000 0.973 266 K CA -0.648 55.575 56.287 -0.106 0.000 0.846 266 K CB 2.181 34.639 32.500 -0.071 0.000 1.100 266 K HN 0.531 nan 8.250 nan 0.000 0.438 267 Y N 3.183 123.335 120.300 -0.247 0.000 2.504 267 Y HA 0.170 4.721 4.550 0.002 0.000 0.339 267 Y C -0.597 175.282 175.900 -0.036 0.000 0.974 267 Y CA -0.708 57.295 58.100 -0.163 0.000 1.232 267 Y CB 0.699 38.982 38.460 -0.295 0.000 1.108 267 Y HN 0.238 nan 8.280 nan 0.000 0.509 268 V N 8.141 127.979 119.914 -0.126 0.000 2.368 268 V HA 0.238 4.359 4.120 0.002 0.000 0.266 268 V C -0.027 176.083 176.094 0.026 0.000 1.045 268 V CA -0.241 62.049 62.300 -0.016 0.000 0.899 268 V CB 0.461 32.247 31.823 -0.061 0.000 1.006 268 V HN 0.751 nan 8.190 nan 0.000 0.470 269 M N 5.517 125.212 119.600 0.159 0.000 2.268 269 M HA 0.632 5.113 4.480 0.002 0.000 0.344 269 M C -0.912 175.518 176.300 0.216 0.000 1.106 269 M CA -0.455 54.979 55.300 0.224 0.000 1.010 269 M CB 2.045 34.733 32.600 0.146 0.000 1.649 269 M HN 0.342 nan 8.290 nan 0.000 0.443 270 V N 2.121 122.216 119.914 0.302 0.000 2.638 270 V HA 0.993 5.114 4.120 0.002 0.000 0.306 270 V C 0.091 176.343 176.094 0.263 0.000 1.052 270 V CA -0.369 62.063 62.300 0.220 0.000 0.885 270 V CB 1.791 33.672 31.823 0.096 0.000 0.999 270 V HN 1.085 nan 8.190 nan 0.000 0.424 271 G N 3.102 112.023 108.800 0.203 0.000 2.347 271 G HA2 0.104 4.065 3.960 0.002 0.000 0.477 271 G HA3 0.104 4.065 3.960 0.002 0.000 0.477 271 G C -0.901 174.062 174.900 0.106 0.000 1.349 271 G CA -0.616 44.507 45.100 0.037 0.000 1.000 271 G HN 0.690 nan 8.290 nan 0.000 0.605 272 L N -0.081 121.131 121.223 -0.017 0.000 3.122 272 L HA 0.377 4.718 4.340 0.002 0.000 0.274 272 L C 0.684 177.554 176.870 -0.000 0.000 1.222 272 L CA -0.350 54.493 54.840 0.004 0.000 1.028 272 L CB 0.331 42.310 42.059 -0.133 0.000 1.386 272 L HN 0.450 nan 8.230 nan 0.000 0.578 273 F N 1.696 121.519 119.950 -0.212 0.000 2.563 273 F HA 0.292 4.820 4.527 0.002 0.000 0.363 273 F C 1.362 177.203 175.800 0.069 0.000 1.123 273 F CA -0.572 57.353 58.000 -0.124 0.000 1.307 273 F CB 0.926 39.779 39.000 -0.244 0.000 1.115 273 F HN -0.038 nan 8.300 nan 0.000 0.592 274 G N 5.266 113.412 108.800 -1.090 0.000 2.821 274 G HA2 0.498 4.459 3.960 0.002 0.000 0.289 274 G HA3 0.498 4.459 3.960 0.002 0.000 0.289 274 G C -0.685 173.814 174.900 -0.668 0.000 0.771 274 G CA 0.231 44.901 45.100 -0.717 0.000 1.908 274 G HN 0.908 nan 8.290 nan 0.000 0.539 275 A N 2.284 125.029 122.820 -0.124 0.000 2.515 275 A HA 0.760 5.081 4.320 0.002 0.000 0.296 275 A C -1.175 176.439 177.584 0.051 0.000 1.094 275 A CA -0.796 51.301 52.037 0.099 0.000 0.718 275 A CB 1.864 21.149 19.000 0.474 0.000 1.307 275 A HN 0.379 nan 8.150 nan 0.000 0.408 276 D N 0.310 120.723 120.400 0.021 0.000 2.185 276 D HA 0.493 5.134 4.640 0.002 0.000 0.247 276 D C -0.623 175.654 176.300 -0.038 0.000 1.027 276 D CA -0.145 53.842 54.000 -0.022 0.000 0.861 276 D CB 1.775 42.566 40.800 -0.015 0.000 1.202 276 D HN 0.378 nan 8.370 nan 0.000 0.453 277 L N 2.779 123.934 121.223 -0.112 0.000 2.331 277 L HA 0.360 4.701 4.340 0.002 0.000 0.278 277 L C -1.016 175.813 176.870 -0.069 0.000 1.106 277 L CA 0.140 54.859 54.840 -0.200 0.000 0.824 277 L CB 0.437 42.258 42.059 -0.397 0.000 1.142 277 L HN 0.415 nan 8.230 nan 0.000 0.443 278 H N 4.117 123.096 119.070 -0.152 0.000 3.108 278 H HA 0.522 5.079 4.556 0.002 0.000 0.329 278 H C -2.018 173.349 175.328 0.065 0.000 0.978 278 H CA -0.293 55.724 56.048 -0.051 0.000 1.413 278 H CB 0.672 30.418 29.762 -0.027 0.000 1.670 278 H HN 0.611 nan 8.280 nan 0.000 0.512 279 Y N 2.812 122.906 120.300 -0.343 0.000 2.519 279 Y HA 0.198 4.749 4.550 0.002 0.000 0.336 279 Y C -1.092 174.743 175.900 -0.109 0.000 1.089 279 Y CA -1.001 56.998 58.100 -0.170 0.000 1.025 279 Y CB 1.023 39.415 38.460 -0.113 0.000 1.318 279 Y HN 0.749 nan 8.280 nan 0.000 0.452 280 H N 3.763 122.566 119.070 -0.446 0.000 3.026 280 H HA 0.390 4.947 4.556 0.002 0.000 0.289 280 H C 0.837 176.112 175.328 -0.088 0.000 1.022 280 H CA 0.662 56.550 56.048 -0.266 0.000 1.477 280 H CB 1.221 30.805 29.762 -0.298 0.000 1.510 280 H HN 0.826 nan 8.280 nan 0.000 0.535 281 A N 7.100 129.758 122.820 -0.269 0.000 1.892 281 A HA -0.131 4.190 4.320 0.002 0.000 0.218 281 A C -0.348 177.117 177.584 -0.199 0.000 1.188 281 A CA 1.425 53.362 52.037 -0.168 0.000 0.631 281 A CB -1.323 17.582 19.000 -0.157 0.000 0.822 281 A HN 0.673 nan 8.150 nan 0.000 0.447 282 P HA -0.137 nan 4.420 nan 0.000 0.218 282 P C 1.327 178.583 177.300 -0.073 0.000 1.148 282 P CA 0.869 63.828 63.100 -0.235 0.000 0.822 282 P CB -0.139 31.383 31.700 -0.297 0.000 0.784 283 L N -1.691 119.517 121.223 -0.025 0.000 2.141 283 L HA -0.119 4.222 4.340 0.002 0.000 0.209 283 L C 2.355 179.321 176.870 0.160 0.000 1.094 283 L CA 1.163 56.065 54.840 0.102 0.000 0.763 283 L CB -0.734 41.402 42.059 0.127 0.000 0.908 283 L HN -0.037 nan 8.230 nan 0.000 0.437 284 I N 0.047 120.730 120.570 0.188 0.000 2.179 284 I HA -0.269 3.902 4.170 0.002 0.000 0.242 284 I C 2.795 178.956 176.117 0.074 0.000 1.088 284 I CA 1.987 63.389 61.300 0.171 0.000 1.357 284 I CB -0.611 37.516 38.000 0.213 0.000 1.051 284 I HN 0.423 nan 8.210 nan 0.000 0.409 285 T N -0.367 114.210 114.554 0.039 0.000 2.812 285 T HA -0.097 4.254 4.350 0.002 0.000 0.264 285 T C 1.951 176.661 174.700 0.016 0.000 1.042 285 T CA 0.791 62.901 62.100 0.017 0.000 1.140 285 T CB -0.766 68.100 68.868 -0.004 0.000 0.870 285 T HN 0.228 nan 8.240 nan 0.000 0.445 286 L N 0.894 122.128 121.223 0.018 0.000 2.127 286 L HA -0.035 4.306 4.340 0.002 0.000 0.211 286 L C 2.543 179.427 176.870 0.024 0.000 1.089 286 L CA 1.263 56.115 54.840 0.019 0.000 0.757 286 L CB -0.301 41.773 42.059 0.024 0.000 0.899 286 L HN 0.327 nan 8.230 nan 0.000 0.434 287 S N -1.625 114.094 115.700 0.033 0.000 2.540 287 S HA 0.044 4.515 4.470 0.002 0.000 0.218 287 S C 0.374 174.978 174.600 0.007 0.000 0.977 287 S CA -0.252 57.963 58.200 0.025 0.000 0.918 287 S CB 0.233 63.457 63.200 0.040 0.000 0.806 287 S HN 0.339 nan 8.310 nan 0.000 0.496 288 E N 1.174 121.379 120.200 0.007 0.000 2.440 288 E HA -0.225 4.126 4.350 0.002 0.000 0.246 288 E C 0.043 176.626 176.600 -0.029 0.000 1.165 288 E CA 0.493 56.891 56.400 -0.004 0.000 0.726 288 E CB -1.808 27.889 29.700 -0.005 0.000 1.271 288 E HN 0.719 nan 8.360 nan 0.000 0.397 289 I N -2.304 118.238 120.570 -0.047 0.000 3.079 289 I HA 0.218 4.389 4.170 0.002 0.000 0.295 289 I C 0.422 176.445 176.117 -0.157 0.000 1.094 289 I CA -0.297 60.923 61.300 -0.133 0.000 1.295 289 I CB 0.532 38.396 38.000 -0.226 0.000 1.443 289 I HN -0.071 nan 8.210 nan 0.000 0.607 290 Q N 2.147 121.803 119.800 -0.241 0.000 2.347 290 Q HA 0.528 4.869 4.340 0.002 0.000 0.271 290 Q C -1.770 174.048 176.000 -0.304 0.000 1.064 290 Q CA -0.503 55.204 55.803 -0.161 0.000 0.800 290 Q CB 2.735 31.435 28.738 -0.063 0.000 1.304 290 Q HN 0.532 nan 8.270 nan 0.000 0.438 291 F N 1.590 121.539 119.950 -0.003 0.000 2.411 291 F HA 0.506 5.034 4.527 0.001 0.000 0.352 291 F C -0.049 175.766 175.800 0.025 0.000 1.123 291 F CA -0.888 57.120 58.000 0.012 0.000 1.044 291 F CB 1.693 40.655 39.000 -0.064 0.000 1.135 291 F HN 0.262 nan 8.300 nan 0.000 0.461 292 V N 1.127 121.160 119.914 0.197 0.000 2.638 292 V HA 0.963 5.084 4.120 0.002 0.000 0.306 292 V C -0.237 175.928 176.094 0.119 0.000 1.052 292 V CA -0.649 61.726 62.300 0.124 0.000 0.885 292 V CB 1.157 33.023 31.823 0.072 0.000 0.999 292 V HN 0.821 nan 8.190 nan 0.000 0.424 293 G N 2.301 111.159 108.800 0.097 0.000 2.425 293 G HA2 0.612 4.573 3.960 0.002 0.000 0.302 293 G HA3 0.612 4.573 3.960 0.002 0.000 0.302 293 G C -0.526 174.425 174.900 0.085 0.000 1.159 293 G CA -0.227 44.926 45.100 0.089 0.000 0.865 293 G HN 1.348 nan 8.290 nan 0.000 0.515 294 S N -0.390 115.361 115.700 0.085 0.000 2.536 294 S HA 0.662 5.133 4.470 0.002 0.000 0.271 294 S C -1.671 172.961 174.600 0.053 0.000 1.134 294 S CA -0.549 57.694 58.200 0.071 0.000 0.897 294 S CB 1.536 64.765 63.200 0.048 0.000 1.094 294 S HN 0.793 nan 8.310 nan 0.000 0.473 295 L N 5.685 126.929 121.223 0.036 0.000 2.472 295 L HA 0.721 5.062 4.340 0.002 0.000 0.260 295 L C 0.463 177.229 176.870 -0.173 0.000 0.963 295 L CA 0.292 55.103 54.840 -0.047 0.000 0.829 295 L CB 1.570 43.633 42.059 0.008 0.000 1.348 295 L HN 1.198 nan 8.230 nan 0.000 0.408 296 V N 1.630 121.300 119.914 -0.406 0.000 0.691 296 V HA 0.060 4.181 4.120 0.002 0.000 0.092 296 V C 0.281 176.063 176.094 -0.521 0.000 0.770 296 V CA 0.753 62.619 62.300 -0.724 0.000 3.097 296 V CB -2.057 28.727 31.823 -1.733 0.000 0.182 296 V HN 2.236 nan 8.190 nan 0.000 0.068 297 G N -0.521 107.871 108.800 -0.680 0.000 2.430 297 G HA2 0.686 4.647 3.960 0.002 0.000 0.300 297 G HA3 0.686 4.647 3.960 0.002 0.000 0.300 297 G C -1.170 173.391 174.900 -0.564 0.000 1.330 297 G CA -0.115 44.567 45.100 -0.697 0.000 0.813 297 G HN 2.131 nan 8.290 nan 0.000 0.487 298 N N -1.165 117.350 118.700 -0.309 0.000 2.604 298 N HA 0.305 5.046 4.740 0.002 0.000 0.297 298 N C 0.987 176.576 175.510 0.130 0.000 1.266 298 N CA -0.622 52.444 53.050 0.027 0.000 0.961 298 N CB 0.635 39.213 38.487 0.151 0.000 1.166 298 N HN 0.360 nan 8.380 nan 0.000 0.601 299 Q N -0.532 119.378 119.800 0.183 0.000 2.170 299 Q HA -0.125 4.215 4.340 0.002 0.000 0.203 299 Q C 1.541 177.646 176.000 0.175 0.000 0.976 299 Q CA 1.430 57.361 55.803 0.212 0.000 0.858 299 Q CB -0.430 28.402 28.738 0.158 0.000 0.907 299 Q HN 0.757 nan 8.270 nan 0.000 0.433 300 S N 0.650 116.422 115.700 0.119 0.000 2.383 300 S HA -0.126 4.345 4.470 0.002 0.000 0.227 300 S C 1.343 175.959 174.600 0.026 0.000 1.026 300 S CA 1.070 59.320 58.200 0.083 0.000 0.981 300 S CB 0.053 63.311 63.200 0.096 0.000 0.818 300 S HN 0.261 nan 8.310 nan 0.000 0.472 301 D N 0.363 120.788 120.400 0.042 0.000 2.117 301 D HA -0.060 4.581 4.640 0.002 0.000 0.198 301 D C 1.568 177.717 176.300 -0.252 0.000 0.982 301 D CA 0.856 54.815 54.000 -0.070 0.000 0.828 301 D CB -0.466 40.373 40.800 0.065 0.000 0.967 301 D HN 0.467 nan 8.370 nan 0.000 0.464 302 F N 1.530 121.375 119.950 -0.176 0.000 2.102 302 F HA -0.153 4.375 4.527 0.001 0.000 0.298 302 F C 2.133 177.785 175.800 -0.248 0.000 1.105 302 F CA 0.656 58.560 58.000 -0.159 0.000 1.239 302 F CB -0.538 38.460 39.000 -0.004 0.000 0.991 302 F HN -0.136 nan 8.300 nan 0.000 0.474 303 L N 0.613 121.728 121.223 -0.180 0.000 2.013 303 L HA -0.089 4.252 4.340 0.002 0.000 0.212 303 L C 2.583 179.213 176.870 -0.400 0.000 1.073 303 L CA 2.293 56.990 54.840 -0.239 0.000 0.753 303 L CB -1.562 40.490 42.059 -0.011 0.000 0.890 303 L HN 0.250 nan 8.230 nan 0.000 0.432 304 G N -0.861 107.639 108.800 -0.500 0.000 2.421 304 G HA2 -0.295 3.665 3.960 0.002 0.000 0.216 304 G HA3 -0.295 3.665 3.960 0.002 0.000 0.216 304 G C 1.592 176.079 174.900 -0.687 0.000 1.171 304 G CA 0.911 45.639 45.100 -0.620 0.000 0.775 304 G HN 0.402 nan 8.290 nan 0.000 0.543 305 I N 0.517 120.532 120.570 -0.924 0.000 2.315 305 I HA -0.029 4.142 4.170 0.002 0.000 0.248 305 I C 2.455 178.315 176.117 -0.428 0.000 1.117 305 I CA 0.976 61.998 61.300 -0.464 0.000 1.404 305 I CB -0.112 37.718 38.000 -0.284 0.000 1.071 305 I HN 0.037 nan 8.210 nan 0.000 0.419 306 M N -0.237 118.940 119.600 -0.705 0.000 2.175 306 M HA -0.105 4.376 4.480 0.002 0.000 0.264 306 M C 2.368 178.278 176.300 -0.649 0.000 1.063 306 M CA 1.417 56.175 55.300 -0.904 0.000 1.119 306 M CB -1.303 30.170 32.600 -1.878 0.000 1.377 306 M HN 0.232 nan 8.290 nan 0.000 0.415 307 R N 0.037 120.243 120.500 -0.491 0.000 2.081 307 R HA -0.065 4.276 4.340 0.002 0.000 0.235 307 R C 2.284 178.519 176.300 -0.108 0.000 1.131 307 R CA 1.120 57.112 56.100 -0.179 0.000 0.960 307 R CB -0.490 29.764 30.300 -0.077 0.000 0.856 307 R HN 0.347 nan 8.270 nan 0.000 0.436 308 L N -0.027 121.130 121.223 -0.109 0.000 2.017 308 L HA -0.153 4.188 4.340 0.002 0.000 0.208 308 L C 2.696 179.535 176.870 -0.051 0.000 1.073 308 L CA 1.330 56.146 54.840 -0.039 0.000 0.745 308 L CB -0.556 41.511 42.059 0.014 0.000 0.894 308 L HN 0.225 nan 8.230 nan 0.000 0.432 309 A N -0.669 122.095 122.820 -0.094 0.000 1.898 309 A HA -0.176 4.145 4.320 0.002 0.000 0.216 309 A C 2.200 179.751 177.584 -0.056 0.000 1.181 309 A CA 1.310 53.303 52.037 -0.074 0.000 0.620 309 A CB -0.361 18.578 19.000 -0.102 0.000 0.819 309 A HN 0.311 nan 8.150 nan 0.000 0.442 310 E N -0.215 119.943 120.200 -0.071 0.000 2.268 310 E HA -0.069 4.282 4.350 0.002 0.000 0.195 310 E C 1.906 178.508 176.600 0.004 0.000 0.995 310 E CA 1.017 57.410 56.400 -0.011 0.000 0.836 310 E CB -0.246 29.482 29.700 0.045 0.000 0.763 310 E HN 0.570 nan 8.360 nan 0.000 0.491 311 A N -0.474 122.342 122.820 -0.006 0.000 2.275 311 A HA 0.317 4.638 4.320 0.002 0.000 0.212 311 A C 1.675 179.258 177.584 -0.001 0.000 1.201 311 A CA 0.964 53.002 52.037 0.002 0.000 0.843 311 A CB 0.014 19.016 19.000 0.003 0.000 0.873 311 A HN 0.248 nan 8.150 nan 0.000 0.492 312 G N -0.158 108.638 108.800 -0.006 0.000 2.179 312 G HA2 -0.320 3.641 3.960 0.002 0.000 0.260 312 G HA3 -0.320 3.641 3.960 0.002 0.000 0.260 312 G C 0.940 175.837 174.900 -0.005 0.000 0.977 312 G CA 0.821 45.918 45.100 -0.005 0.000 0.641 312 G HN 0.530 nan 8.290 nan 0.000 0.533 313 K N -0.368 120.029 120.400 -0.005 0.000 2.365 313 K HA 0.285 4.606 4.320 0.002 0.000 0.199 313 K C 1.099 177.699 176.600 0.000 0.000 1.045 313 K CA 1.326 57.612 56.287 -0.001 0.000 0.962 313 K CB 0.221 32.724 32.500 0.004 0.000 0.759 313 K HN 0.923 nan 8.250 nan 0.000 0.469 314 V N -1.474 118.439 119.914 -0.002 0.000 2.925 314 V HA 0.451 4.572 4.120 0.002 0.000 0.311 314 V C -1.109 174.982 176.094 -0.005 0.000 1.104 314 V CA -1.460 60.840 62.300 0.000 0.000 0.954 314 V CB 2.159 33.988 31.823 0.011 0.000 1.022 314 V HN -0.194 nan 8.190 nan 0.000 0.427 315 K N 2.378 122.776 120.400 -0.003 0.000 2.098 315 K HA 0.653 4.974 4.320 0.002 0.000 0.261 315 K C -2.621 173.978 176.600 -0.002 0.000 0.987 315 K CA -2.072 54.213 56.287 -0.004 0.000 0.916 315 K CB 0.956 33.454 32.500 -0.004 0.000 1.039 315 K HN 0.572 nan 8.250 nan 0.000 0.455 316 P HA 0.148 nan 4.420 nan 0.000 0.271 316 P C -0.108 177.194 177.300 0.003 0.000 1.233 316 P CA -0.048 63.053 63.100 0.001 0.000 0.789 316 P CB 0.435 32.136 31.700 0.000 0.000 0.951 317 M N 0.864 120.468 119.600 0.006 0.000 2.241 317 M HA 0.187 4.668 4.480 0.002 0.000 0.335 317 M C 0.489 176.790 176.300 0.001 0.000 1.122 317 M CA -0.180 55.123 55.300 0.005 0.000 1.164 317 M CB 0.080 32.686 32.600 0.010 0.000 1.459 317 M HN 0.201 nan 8.290 nan 0.000 0.461 318 I N 1.833 122.402 120.570 -0.002 0.000 2.668 318 I HA -0.021 4.150 4.170 0.002 0.000 0.285 318 I C 0.132 176.246 176.117 -0.005 0.000 1.168 318 I CA 0.737 62.034 61.300 -0.004 0.000 1.424 318 I CB 0.106 38.103 38.000 -0.005 0.000 1.377 318 I HN 0.635 nan 8.210 nan 0.000 0.560 319 T N 5.624 120.174 114.554 -0.007 0.000 2.907 319 T HA 0.430 4.781 4.350 0.002 0.000 0.292 319 T C -0.618 174.074 174.700 -0.013 0.000 1.043 319 T CA -0.829 61.266 62.100 -0.010 0.000 1.003 319 T CB 1.941 70.804 68.868 -0.009 0.000 1.084 319 T HN 0.334 nan 8.240 nan 0.000 0.483 320 K N 2.446 122.835 120.400 -0.018 0.000 2.450 320 K HA 0.491 4.812 4.320 0.002 0.000 0.257 320 K C -0.278 176.305 176.600 -0.029 0.000 0.953 320 K CA -0.536 55.739 56.287 -0.021 0.000 0.844 320 K CB 0.576 33.063 32.500 -0.022 0.000 1.103 320 K HN 0.713 nan 8.250 nan 0.000 0.429 321 T N 2.195 116.731 114.554 -0.028 0.000 2.869 321 T HA 0.622 4.973 4.350 0.002 0.000 0.295 321 T C 0.362 175.036 174.700 -0.043 0.000 0.987 321 T CA -0.618 61.461 62.100 -0.036 0.000 1.109 321 T CB 0.542 69.391 68.868 -0.031 0.000 0.932 321 T HN 0.568 nan 8.240 nan 0.000 0.518 322 M N 1.305 120.871 119.600 -0.057 0.000 2.704 322 M HA 0.489 4.970 4.480 0.002 0.000 0.284 322 M C -0.324 175.931 176.300 -0.076 0.000 1.275 322 M CA -1.221 54.041 55.300 -0.065 0.000 0.811 322 M CB 2.339 34.893 32.600 -0.077 0.000 1.741 322 M HN 0.442 nan 8.290 nan 0.000 0.458 323 K N 0.850 121.205 120.400 -0.075 0.000 2.087 323 K HA 0.286 4.607 4.320 0.002 0.000 0.255 323 K C 0.562 177.098 176.600 -0.106 0.000 0.988 323 K CA -0.531 55.710 56.287 -0.077 0.000 0.915 323 K CB 1.540 34.006 32.500 -0.057 0.000 1.043 323 K HN 0.517 nan 8.250 nan 0.000 0.457 324 L N 2.288 123.447 121.223 -0.108 0.000 2.043 324 L HA -0.231 4.110 4.340 0.002 0.000 0.212 324 L C 1.484 178.280 176.870 -0.122 0.000 1.075 324 L CA 2.050 56.808 54.840 -0.136 0.000 0.752 324 L CB -0.433 41.571 42.059 -0.092 0.000 0.891 324 L HN 0.607 nan 8.230 nan 0.000 0.432 325 E N 0.042 120.196 120.200 -0.078 0.000 2.333 325 E HA -0.182 4.169 4.350 0.002 0.000 0.198 325 E C 1.776 178.338 176.600 -0.063 0.000 1.007 325 E CA 1.176 57.542 56.400 -0.056 0.000 0.845 325 E CB -0.232 29.446 29.700 -0.037 0.000 0.766 325 E HN 0.642 nan 8.360 nan 0.000 0.507 326 E N -0.198 119.951 120.200 -0.085 0.000 2.476 326 E HA 0.160 4.511 4.350 0.002 0.000 0.191 326 E C 1.600 178.135 176.600 -0.109 0.000 1.064 326 E CA 0.243 56.595 56.400 -0.080 0.000 0.866 326 E CB 0.211 29.866 29.700 -0.074 0.000 0.952 326 E HN 0.255 nan 8.360 nan 0.000 0.492 327 A N 1.990 124.714 122.820 -0.159 0.000 1.903 327 A HA -0.283 4.038 4.320 0.002 0.000 0.219 327 A C 1.964 179.492 177.584 -0.093 0.000 1.191 327 A CA 1.578 53.477 52.037 -0.230 0.000 0.638 327 A CB -0.385 18.425 19.000 -0.316 0.000 0.823 327 A HN 0.208 nan 8.150 nan 0.000 0.451 328 N N -0.665 118.013 118.700 -0.037 0.000 2.166 328 N HA -0.165 4.576 4.740 0.002 0.000 0.186 328 N C 1.821 177.325 175.510 -0.010 0.000 1.019 328 N CA 1.498 54.548 53.050 0.000 0.000 0.856 328 N CB -0.308 38.185 38.487 0.009 0.000 0.993 328 N HN 0.783 nan 8.380 nan 0.000 0.426 329 E N 0.811 120.995 120.200 -0.025 0.000 2.051 329 E HA -0.116 4.235 4.350 0.002 0.000 0.192 329 E C 1.885 178.468 176.600 -0.028 0.000 0.991 329 E CA 1.017 57.404 56.400 -0.022 0.000 0.799 329 E CB -0.022 29.662 29.700 -0.028 0.000 0.748 329 E HN 0.278 nan 8.360 nan 0.000 0.449 330 A N 1.259 124.050 122.820 -0.049 0.000 1.892 330 A HA -0.217 4.104 4.320 0.002 0.000 0.218 330 A C 2.177 179.741 177.584 -0.033 0.000 1.188 330 A CA 1.709 53.714 52.037 -0.052 0.000 0.631 330 A CB -0.749 18.198 19.000 -0.089 0.000 0.822 330 A HN 0.375 nan 8.150 nan 0.000 0.447 331 I N -0.446 120.114 120.570 -0.017 0.000 2.394 331 I HA -0.189 3.982 4.170 0.002 0.000 0.251 331 I C 1.759 177.865 176.117 -0.018 0.000 1.136 331 I CA 1.148 62.443 61.300 -0.008 0.000 1.425 331 I CB -0.471 37.544 38.000 0.025 0.000 1.079 331 I HN 0.264 nan 8.210 nan 0.000 0.425 332 D N 1.144 121.540 120.400 -0.006 0.000 2.097 332 D HA -0.163 4.478 4.640 0.002 0.000 0.195 332 D C 1.844 178.148 176.300 0.007 0.000 0.989 332 D CA 1.153 55.156 54.000 0.006 0.000 0.827 332 D CB -0.467 40.339 40.800 0.010 0.000 0.966 332 D HN 0.313 nan 8.370 nan 0.000 0.456 333 N N 0.621 119.318 118.700 -0.006 0.000 2.205 333 N HA -0.110 4.631 4.740 0.002 0.000 0.186 333 N C 2.078 177.568 175.510 -0.034 0.000 1.015 333 N CA 0.425 53.470 53.050 -0.007 0.000 0.862 333 N CB -0.237 38.239 38.487 -0.017 0.000 0.986 333 N HN 0.299 nan 8.380 nan 0.000 0.429 334 L N 1.129 122.312 121.223 -0.066 0.000 2.156 334 L HA -0.047 4.294 4.340 0.002 0.000 0.208 334 L C 2.128 178.896 176.870 -0.170 0.000 1.095 334 L CA 0.847 55.598 54.840 -0.147 0.000 0.770 334 L CB -0.224 41.774 42.059 -0.101 0.000 0.914 334 L HN 0.128 nan 8.230 nan 0.000 0.439 335 E N 0.296 120.479 120.200 -0.027 0.000 2.107 335 E HA -0.124 4.227 4.350 0.002 0.000 0.191 335 E C 1.073 177.838 176.600 0.275 0.000 0.982 335 E CA 0.845 57.305 56.400 0.101 0.000 0.809 335 E CB -0.035 29.708 29.700 0.071 0.000 0.756 335 E HN 0.513 nan 8.360 nan 0.000 0.459 336 N N 0.433 119.249 118.700 0.193 0.000 2.370 336 N HA 0.003 4.744 4.740 0.002 0.000 0.198 336 N C -0.340 175.374 175.510 0.340 0.000 1.156 336 N CA 0.139 53.329 53.050 0.234 0.000 0.839 336 N CB 0.068 38.628 38.487 0.121 0.000 0.989 336 N HN 0.047 nan 8.380 nan 0.000 0.468 337 F N 0.358 120.323 119.950 0.025 0.000 3.097 337 F HA -0.286 4.242 4.527 0.002 0.000 0.278 337 F C 0.984 176.787 175.800 0.005 0.000 0.917 337 F CA 0.596 58.602 58.000 0.011 0.000 0.962 337 F CB -1.944 37.054 39.000 -0.003 0.000 0.964 337 F HN 0.097 nan 8.300 nan 0.000 0.668 338 K N -0.419 120.046 120.400 0.108 0.000 2.410 338 K HA 0.512 4.833 4.320 0.002 0.000 0.200 338 K C 0.950 177.563 176.600 0.021 0.000 1.023 338 K CA 0.525 56.850 56.287 0.064 0.000 1.149 338 K CB 0.415 32.946 32.500 0.052 0.000 0.859 338 K HN 0.266 nan 8.250 nan 0.000 0.514 339 A N 1.512 124.326 122.820 -0.009 0.000 2.302 339 A HA 0.514 4.835 4.320 0.002 0.000 0.295 339 A C 0.044 177.615 177.584 -0.022 0.000 1.235 339 A CA -0.389 51.630 52.037 -0.030 0.000 0.876 339 A CB -0.293 18.669 19.000 -0.064 0.000 1.133 339 A HN 0.244 nan 8.150 nan 0.000 0.533 340 I N 1.926 122.488 120.570 -0.013 0.000 2.330 340 I HA 0.725 4.895 4.170 0.002 0.000 0.286 340 I C 0.820 176.929 176.117 -0.013 0.000 1.025 340 I CA 0.202 61.497 61.300 -0.008 0.000 1.197 340 I CB -0.096 nan 38.000 nan 0.000 1.358 340 I HN 2.223 nan 8.210 nan 0.000 0.467 341 G N 3.504 112.295 108.800 -0.015 0.000 2.730 341 G HA2 0.211 4.172 3.960 0.002 0.000 0.686 341 G HA3 0.211 4.172 3.960 0.002 0.000 0.686 341 G C -0.235 174.654 174.900 -0.018 0.000 1.343 341 G CA -0.361 44.731 45.100 -0.014 0.000 0.826 341 G HN 2.065 nan 8.290 nan 0.000 0.582 342 R N 0.767 121.260 120.500 -0.012 0.000 2.370 342 R HA 0.443 4.784 4.340 0.002 0.000 0.309 342 R C 0.743 177.033 176.300 -0.017 0.000 1.059 342 R CA 0.271 56.365 56.100 -0.010 0.000 0.981 342 R CB 0.115 30.415 30.300 0.001 0.000 0.972 342 R HN 0.589 nan 8.270 nan 0.000 0.437 343 Q N 2.624 122.410 119.800 -0.023 0.000 2.286 343 Q HA 0.371 4.712 4.340 0.002 0.000 0.257 343 Q C -0.854 175.120 176.000 -0.043 0.000 0.941 343 Q CA -0.576 55.205 55.803 -0.036 0.000 0.912 343 Q CB 1.895 30.605 28.738 -0.046 0.000 1.192 343 Q HN 0.318 nan 8.270 nan 0.000 0.410 344 V N 4.623 124.507 119.914 -0.049 0.000 2.443 344 V HA 0.320 4.441 4.120 0.002 0.000 0.293 344 V C -0.377 175.671 176.094 -0.077 0.000 1.021 344 V CA -0.723 61.545 62.300 -0.054 0.000 0.848 344 V CB 1.312 33.115 31.823 -0.033 0.000 0.998 344 V HN 0.644 nan 8.190 nan 0.000 0.424 345 L N 5.752 126.908 121.223 -0.111 0.000 2.349 345 L HA 0.557 4.898 4.340 0.002 0.000 0.275 345 L C -0.394 176.420 176.870 -0.094 0.000 1.115 345 L CA -0.178 54.581 54.840 -0.135 0.000 0.820 345 L CB 0.806 42.725 42.059 -0.234 0.000 1.135 345 L HN 0.466 nan 8.230 nan 0.000 0.445 346 I N 3.876 124.396 120.570 -0.083 0.000 2.437 346 I HA 0.306 4.477 4.170 0.002 0.000 0.279 346 I C -2.051 174.022 176.117 -0.072 0.000 1.028 346 I CA -1.728 59.532 61.300 -0.067 0.000 1.142 346 I CB 1.495 39.464 38.000 -0.052 0.000 1.266 346 I HN 0.384 nan 8.210 nan 0.000 0.461 347 P HA 0.000 nan 4.420 nan 0.000 0.216 347 P CA 0.000 63.049 63.100 -0.085 0.000 0.800 347 P CB 0.000 31.635 31.700 -0.108 0.000 0.726