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 3pvs_1_B DATA FIRST_RESID 14 DATA SEQUENCE QPLAARMRPE NLAQYIGQQH LLAAGKPLPR AIEAGHLHSM ILWGPPGTGK DATA SEQUENCE TTLAEVIARY ANADVERISA VTSGVKEIRE AIERARQNRN AGRRTILFVD DATA SEQUENCE EVHRFNKSQQ DAFLPHIEDG TITFIGATTE NPSFELNSAL LSRARVYLLK DATA SEQUENCE SLSTEDIEQV LTQAMEDKTR GYGGQDIVLP DETRRAIAEL VNGDARRALN DATA SEQUENCE TLEMMADMAE VDDSGKRVLK PELLTEIAGX XXXXXXXKGD RFYDLISALH DATA SEQUENCE KSVRGSAPDA ALYWYARIIT AGGDPLYVAR RCLAIASEDV GNADPRAMQV DATA SEQUENCE AIAAWDCFTR VGPAEGERAI AQAIVYLACA PKSNAVYTAF KAALADARER DATA SEQUENCE PDYDVPVHLR NAPXXXXXXX XYGQEYRYAH DEANAYAAGE VYFPPEIAQT DATA SEQUENCE RYYFPTNRGL EGKIGEKLAW LAEQDQNSPI KRY 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 14 Q HA 0.000 nan 4.340 nan 0.000 0.214 14 Q C 0.000 176.002 176.000 0.004 0.000 1.003 14 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 14 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 15 P HA 0.003 nan 4.420 nan 0.000 0.271 15 P C 0.486 177.771 177.300 -0.024 0.000 1.233 15 P CA -0.075 63.023 63.100 -0.004 0.000 0.789 15 P CB 0.432 32.126 31.700 -0.009 0.000 0.951 16 L N 0.980 122.185 121.223 -0.031 0.000 2.079 16 L HA -0.222 4.118 4.340 -0.001 0.000 0.210 16 L C 1.852 178.657 176.870 -0.108 0.000 1.081 16 L CA 2.536 57.317 54.840 -0.097 0.000 0.752 16 L CB -1.275 40.706 42.059 -0.130 0.000 0.896 16 L HN 0.459 nan 8.230 nan 0.000 0.433 17 A N -0.210 122.564 122.820 -0.076 0.000 1.940 17 A HA -0.166 4.153 4.320 -0.001 0.000 0.219 17 A C 2.408 179.950 177.584 -0.071 0.000 1.176 17 A CA 1.904 53.897 52.037 -0.073 0.000 0.631 17 A CB -0.667 18.302 19.000 -0.052 0.000 0.814 17 A HN 0.586 nan 8.150 nan 0.000 0.446 18 A N -0.846 121.940 122.820 -0.058 0.000 1.935 18 A HA 0.023 4.342 4.320 -0.001 0.000 0.214 18 A C 2.179 179.727 177.584 -0.060 0.000 1.178 18 A CA 1.174 53.178 52.037 -0.054 0.000 0.640 18 A CB -0.331 18.646 19.000 -0.039 0.000 0.825 18 A HN 0.476 nan 8.150 nan 0.000 0.447 19 R N -1.135 119.328 120.500 -0.061 0.000 2.152 19 R HA 0.052 4.391 4.340 -0.001 0.000 0.232 19 R C 1.118 177.372 176.300 -0.078 0.000 1.117 19 R CA 1.183 57.245 56.100 -0.063 0.000 0.981 19 R CB -0.106 30.155 30.300 -0.064 0.000 0.870 19 R HN 0.350 nan 8.270 nan 0.000 0.451 20 M N 0.543 120.086 119.600 -0.096 0.000 2.493 20 M HA 0.098 4.578 4.480 -0.001 0.000 0.244 20 M C -0.299 175.945 176.300 -0.094 0.000 1.182 20 M CA 0.051 55.288 55.300 -0.105 0.000 0.981 20 M CB 0.141 32.660 32.600 -0.135 0.000 1.551 20 M HN -0.072 nan 8.290 nan 0.000 0.476 21 R N 2.613 123.064 120.500 -0.082 0.000 2.494 21 R HA -0.000 4.339 4.340 -0.001 0.000 0.291 21 R C -2.060 174.206 176.300 -0.058 0.000 0.953 21 R CA -0.674 55.382 56.100 -0.074 0.000 1.098 21 R CB -0.342 29.917 30.300 -0.068 0.000 0.911 21 R HN 0.113 nan 8.270 nan 0.000 0.407 22 P HA -0.047 nan 4.420 nan 0.000 0.268 22 P C -0.299 177.015 177.300 0.024 0.000 1.205 22 P CA 0.173 63.272 63.100 -0.003 0.000 0.771 22 P CB 0.796 32.515 31.700 0.032 0.000 0.858 23 E N 1.528 121.733 120.200 0.008 0.000 2.307 23 E HA 0.019 4.368 4.350 -0.001 0.000 0.195 23 E C 0.504 177.085 176.600 -0.032 0.000 0.975 23 E CA 0.781 57.165 56.400 -0.026 0.000 0.878 23 E CB 0.097 29.764 29.700 -0.056 0.000 0.845 23 E HN 0.647 nan 8.360 nan 0.000 0.488 24 N N -1.363 117.358 118.700 0.035 0.000 2.972 24 N HA 0.177 4.916 4.740 -0.001 0.000 0.262 24 N C 0.385 176.028 175.510 0.222 0.000 1.478 24 N CA -0.666 52.449 53.050 0.108 0.000 0.841 24 N CB 0.473 38.947 38.487 -0.021 0.000 1.512 24 N HN -0.229 nan 8.380 nan 0.000 0.548 25 L N -0.917 120.488 121.223 0.304 0.000 2.265 25 L HA -0.022 4.317 4.340 -0.001 0.000 0.215 25 L C 2.004 178.954 176.870 0.132 0.000 1.117 25 L CA 1.623 56.551 54.840 0.146 0.000 0.782 25 L CB -0.584 41.484 42.059 0.016 0.000 0.914 25 L HN 0.833 nan 8.230 nan 0.000 0.441 26 A N -1.075 121.815 122.820 0.117 0.000 2.072 26 A HA -0.101 4.218 4.320 -0.001 0.000 0.216 26 A C 2.121 179.747 177.584 0.070 0.000 1.156 26 A CA 0.609 52.692 52.037 0.077 0.000 0.701 26 A CB -0.083 18.949 19.000 0.053 0.000 0.816 26 A HN 0.421 nan 8.150 nan 0.000 0.458 27 Q N -2.091 117.758 119.800 0.082 0.000 2.398 27 Q HA 0.052 4.391 4.340 -0.001 0.000 0.204 27 Q C -0.372 175.658 176.000 0.051 0.000 0.932 27 Q CA -0.059 55.772 55.803 0.046 0.000 0.916 27 Q CB 0.089 28.843 28.738 0.027 0.000 1.024 27 Q HN 0.686 nan 8.270 nan 0.000 0.504 28 Y N 2.084 122.379 120.300 -0.009 0.000 2.637 28 Y HA 0.026 4.576 4.550 -0.001 0.000 0.350 28 Y C -0.232 175.657 175.900 -0.019 0.000 1.069 28 Y CA -0.383 57.707 58.100 -0.016 0.000 1.397 28 Y CB 0.277 38.729 38.460 -0.013 0.000 1.163 28 Y HN -0.048 nan 8.280 nan 0.000 0.527 29 I N 6.972 127.385 120.570 -0.261 0.000 2.352 29 I HA 0.382 4.551 4.170 -0.001 0.000 0.290 29 I C 0.873 176.935 176.117 -0.091 0.000 1.036 29 I CA 0.249 61.475 61.300 -0.122 0.000 1.336 29 I CB 0.148 38.065 38.000 -0.138 0.000 1.407 29 I HN 0.882 nan 8.210 nan 0.000 0.497 30 G N 5.935 114.773 108.800 0.062 0.000 2.685 30 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.387 30 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.387 30 G C -0.117 174.917 174.900 0.224 0.000 1.324 30 G CA -0.432 44.732 45.100 0.107 0.000 0.878 30 G HN 0.546 nan 8.290 nan 0.000 0.527 31 Q N -1.695 118.227 119.800 0.203 0.000 2.465 31 Q HA -0.169 4.170 4.340 -0.001 0.000 0.248 31 Q C 1.802 177.807 176.000 0.009 0.000 0.819 31 Q CA 1.968 57.864 55.803 0.155 0.000 1.219 31 Q CB -1.727 27.101 28.738 0.150 0.000 1.472 31 Q HN 0.798 nan 8.270 nan 0.000 0.630 32 Q N -0.307 119.547 119.800 0.090 0.000 2.135 32 Q HA -0.159 4.180 4.340 -0.001 0.000 0.204 32 Q C 1.857 177.861 176.000 0.007 0.000 0.981 32 Q CA 1.978 57.802 55.803 0.035 0.000 0.856 32 Q CB -0.404 28.368 28.738 0.056 0.000 0.902 32 Q HN 0.902 nan 8.270 nan 0.000 0.425 33 H N -0.636 118.436 119.070 0.003 0.000 2.520 33 H HA -0.105 4.450 4.556 -0.002 0.000 0.295 33 H C 1.569 176.900 175.328 0.005 0.000 1.096 33 H CA 1.080 57.128 56.048 0.001 0.000 1.249 33 H CB -0.311 29.450 29.762 -0.003 0.000 1.365 33 H HN 0.246 nan 8.280 nan 0.000 0.556 34 L N -0.389 120.494 121.223 -0.567 0.000 2.609 34 L HA 0.186 4.525 4.340 -0.001 0.000 0.230 34 L C 2.060 178.787 176.870 -0.239 0.000 1.064 34 L CA 0.123 54.714 54.840 -0.414 0.000 0.873 34 L CB 0.417 42.157 42.059 -0.532 0.000 1.139 34 L HN 0.124 nan 8.230 nan 0.000 0.490 35 L N -0.460 120.637 121.223 -0.209 0.000 2.701 35 L HA 0.364 4.703 4.340 -0.001 0.000 0.238 35 L C 1.143 177.947 176.870 -0.110 0.000 1.106 35 L CA -0.308 54.426 54.840 -0.177 0.000 0.898 35 L CB 0.242 42.180 42.059 -0.201 0.000 1.188 35 L HN 0.031 nan 8.230 nan 0.000 0.508 36 A N 1.596 124.373 122.820 -0.071 0.000 2.587 36 A HA 0.312 4.631 4.320 -0.001 0.000 0.235 36 A C 0.939 178.493 177.584 -0.051 0.000 1.044 36 A CA 0.351 52.364 52.037 -0.040 0.000 0.754 36 A CB -0.032 18.957 19.000 -0.019 0.000 0.968 36 A HN 0.317 nan 8.150 nan 0.000 0.509 37 A N 1.844 124.639 122.820 -0.041 0.000 2.587 37 A HA 0.456 4.775 4.320 -0.001 0.000 0.235 37 A C 1.769 179.329 177.584 -0.040 0.000 1.044 37 A CA 1.085 53.095 52.037 -0.045 0.000 0.754 37 A CB -0.650 18.331 19.000 -0.031 0.000 0.968 37 A HN 2.825 nan 8.150 nan 0.000 0.509 38 G N 1.624 110.396 108.800 -0.047 0.000 2.232 38 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.226 38 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.226 38 G C 0.436 175.314 174.900 -0.036 0.000 0.996 38 G CA 0.570 45.648 45.100 -0.036 0.000 0.626 38 G HN 0.878 nan 8.290 nan 0.000 0.509 39 K N 0.918 121.291 120.400 -0.045 0.000 2.120 39 K HA 0.442 4.762 4.320 -0.001 0.000 0.245 39 K C -1.215 175.359 176.600 -0.043 0.000 1.024 39 K CA -1.306 54.957 56.287 -0.039 0.000 0.906 39 K CB 0.886 33.358 32.500 -0.046 0.000 1.051 39 K HN -0.063 nan 8.250 nan 0.000 0.491 40 P HA -0.196 nan 4.420 nan 0.000 0.214 40 P C 1.192 178.468 177.300 -0.040 0.000 1.163 40 P CA 1.173 64.263 63.100 -0.017 0.000 0.883 40 P CB 0.164 31.873 31.700 0.015 0.000 0.788 41 L N -0.963 120.226 121.223 -0.057 0.000 1.994 41 L HA -0.080 4.260 4.340 -0.001 0.000 0.208 41 L C -0.581 176.177 176.870 -0.186 0.000 1.071 41 L CA 2.460 57.218 54.840 -0.137 0.000 0.745 41 L CB -1.921 39.999 42.059 -0.232 0.000 0.892 41 L HN 0.027 nan 8.230 nan 0.000 0.431 42 P HA -0.195 nan 4.420 nan 0.000 0.216 42 P C 1.357 178.530 177.300 -0.212 0.000 1.154 42 P CA 1.637 64.603 63.100 -0.224 0.000 0.865 42 P CB -0.101 31.497 31.700 -0.170 0.000 0.789 43 R N -0.746 119.671 120.500 -0.138 0.000 2.092 43 R HA -0.010 4.329 4.340 -0.001 0.000 0.231 43 R C 2.333 178.572 176.300 -0.101 0.000 1.119 43 R CA 1.490 57.525 56.100 -0.107 0.000 0.970 43 R CB -0.933 29.331 30.300 -0.060 0.000 0.864 43 R HN 0.142 nan 8.270 nan 0.000 0.440 44 A N 0.658 123.429 122.820 -0.081 0.000 1.968 44 A HA -0.081 4.238 4.320 -0.001 0.000 0.217 44 A C 2.064 179.589 177.584 -0.099 0.000 1.169 44 A CA 0.975 52.993 52.037 -0.032 0.000 0.638 44 A CB -0.344 18.662 19.000 0.011 0.000 0.812 44 A HN 0.171 nan 8.150 nan 0.000 0.446 45 I N -0.795 119.658 120.570 -0.195 0.000 2.142 45 I HA -0.233 3.936 4.170 -0.001 0.000 0.240 45 I C 2.538 178.406 176.117 -0.416 0.000 1.078 45 I CA 1.713 62.833 61.300 -0.300 0.000 1.343 45 I CB -0.292 37.450 38.000 -0.430 0.000 1.046 45 I HN 0.287 nan 8.210 nan 0.000 0.405 46 E N 1.106 121.024 120.200 -0.470 0.000 2.130 46 E HA -0.239 4.110 4.350 -0.001 0.000 0.196 46 E C 1.990 178.491 176.600 -0.165 0.000 0.998 46 E CA 1.755 57.934 56.400 -0.368 0.000 0.806 46 E CB -0.189 29.368 29.700 -0.239 0.000 0.738 46 E HN 0.480 nan 8.360 nan 0.000 0.459 47 A N -0.869 121.831 122.820 -0.200 0.000 2.169 47 A HA 0.282 4.601 4.320 -0.001 0.000 0.212 47 A C 1.680 179.042 177.584 -0.370 0.000 1.153 47 A CA 0.921 52.775 52.037 -0.304 0.000 0.756 47 A CB -0.586 18.167 19.000 -0.411 0.000 0.813 47 A HN 0.410 nan 8.150 nan 0.000 0.471 48 G N -0.328 108.364 108.800 -0.180 0.000 2.273 48 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.280 48 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.280 48 G C -0.143 174.735 174.900 -0.036 0.000 1.047 48 G CA 0.370 45.435 45.100 -0.058 0.000 0.869 48 G HN 0.647 nan 8.290 nan 0.000 0.502 49 H N -0.716 118.369 119.070 0.026 0.000 2.527 49 H HA 0.498 5.053 4.556 -0.001 0.000 0.321 49 H C 0.692 176.056 175.328 0.061 0.000 1.087 49 H CA -0.610 55.462 56.048 0.040 0.000 1.337 49 H CB 1.152 30.931 29.762 0.028 0.000 1.440 49 H HN 0.224 nan 8.280 nan 0.000 0.490 50 L N 4.019 125.372 121.223 0.217 0.000 2.272 50 L HA 0.260 4.599 4.340 -0.001 0.000 0.289 50 L C -0.190 176.804 176.870 0.207 0.000 1.032 50 L CA -0.337 54.605 54.840 0.170 0.000 0.810 50 L CB 0.755 42.891 42.059 0.128 0.000 1.205 50 L HN 0.609 nan 8.230 nan 0.000 0.422 51 H N 1.229 120.358 119.070 0.098 0.000 2.806 51 H HA 0.369 4.924 4.556 -0.002 0.000 0.367 51 H C -0.549 174.860 175.328 0.136 0.000 1.136 51 H CA -0.348 55.765 56.048 0.108 0.000 1.178 51 H CB 1.864 31.692 29.762 0.110 0.000 1.718 51 H HN 0.518 nan 8.280 nan 0.000 0.540 52 S N 4.116 119.705 115.700 -0.186 0.000 2.572 52 S HA 0.341 4.810 4.470 -0.001 0.000 0.279 52 S C -0.412 174.293 174.600 0.174 0.000 1.341 52 S CA 0.062 58.279 58.200 0.027 0.000 1.043 52 S CB 0.110 63.308 63.200 -0.002 0.000 0.887 52 S HN 0.506 nan 8.310 nan 0.000 0.516 53 M N 2.786 122.552 119.600 0.275 0.000 2.622 53 M HA 0.527 5.007 4.480 -0.001 0.000 0.276 53 M C -1.585 174.899 176.300 0.306 0.000 1.265 53 M CA -0.658 54.843 55.300 0.334 0.000 0.850 53 M CB 1.771 34.577 32.600 0.343 0.000 1.720 53 M HN 0.296 nan 8.290 nan 0.000 0.465 54 I N 2.961 123.703 120.570 0.287 0.000 2.466 54 I HA 0.472 4.642 4.170 -0.001 0.000 0.289 54 I C -1.015 175.269 176.117 0.278 0.000 1.026 54 I CA -0.447 60.992 61.300 0.231 0.000 1.078 54 I CB 1.748 39.833 38.000 0.143 0.000 1.249 54 I HN 0.590 nan 8.210 nan 0.000 0.429 55 L N 5.848 127.219 121.223 0.247 0.000 2.282 55 L HA 0.430 4.769 4.340 -0.001 0.000 0.288 55 L C -0.599 176.450 176.870 0.299 0.000 1.033 55 L CA -0.488 54.517 54.840 0.275 0.000 0.807 55 L CB 1.713 43.915 42.059 0.239 0.000 1.209 55 L HN 0.644 nan 8.230 nan 0.000 0.423 56 W N 5.467 126.819 121.300 0.086 0.000 2.411 56 W HA 0.666 5.325 4.660 -0.002 0.000 0.317 56 W C -0.613 175.932 176.519 0.043 0.000 1.030 56 W CA -0.610 56.753 57.345 0.029 0.000 1.239 56 W CB 1.818 31.271 29.460 -0.012 0.000 1.304 56 W HN 0.576 nan 8.180 nan 0.000 0.437 57 G N 5.173 114.101 108.800 0.213 0.000 2.387 57 G HA2 0.352 4.312 3.960 -0.001 0.000 0.294 57 G HA3 0.352 4.312 3.960 -0.001 0.000 0.294 57 G C -3.418 171.499 174.900 0.029 0.000 1.509 57 G CA -1.032 44.018 45.100 -0.083 0.000 0.806 57 G HN 0.142 nan 8.290 nan 0.000 0.546 58 P HA 0.338 nan 4.420 nan 0.000 0.272 58 P C -2.487 174.835 177.300 0.036 0.000 1.223 58 P CA -1.159 61.946 63.100 0.008 0.000 0.784 58 P CB 0.064 31.742 31.700 -0.037 0.000 0.923 59 P HA 0.027 nan 4.420 nan 0.000 0.265 59 P C 0.783 178.099 177.300 0.027 0.000 1.187 59 P CA 1.289 64.418 63.100 0.048 0.000 0.766 59 P CB -0.082 31.645 31.700 0.044 0.000 0.820 60 G N 2.085 110.902 108.800 0.028 0.000 2.198 60 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.257 60 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.257 60 G C 0.596 175.492 174.900 -0.007 0.000 1.042 60 G CA 0.518 45.620 45.100 0.004 0.000 0.791 60 G HN 0.649 nan 8.290 nan 0.000 0.502 61 T N -3.096 111.467 114.554 0.015 0.000 3.069 61 T HA 0.479 4.828 4.350 -0.001 0.000 0.252 61 T C 1.894 176.618 174.700 0.040 0.000 1.053 61 T CA 1.111 63.221 62.100 0.017 0.000 0.964 61 T CB 0.792 69.674 68.868 0.024 0.000 1.005 61 T HN 2.129 nan 8.240 nan 0.000 0.532 62 G N 1.730 110.553 108.800 0.039 0.000 2.167 62 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.194 62 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.194 62 G C 0.599 175.595 174.900 0.159 0.000 1.027 62 G CA 0.168 45.301 45.100 0.055 0.000 0.717 62 G HN 0.489 nan 8.290 nan 0.000 0.501 63 K N -0.540 119.943 120.400 0.139 0.000 2.031 63 K HA -0.017 4.302 4.320 -0.001 0.000 0.205 63 K C 2.614 179.273 176.600 0.099 0.000 1.049 63 K CA 1.712 58.113 56.287 0.190 0.000 0.939 63 K CB -0.259 32.405 32.500 0.273 0.000 0.717 63 K HN 0.309 nan 8.250 nan 0.000 0.438 64 T N 1.067 115.602 114.554 -0.030 0.000 2.684 64 T HA -0.151 4.198 4.350 -0.001 0.000 0.267 64 T C 2.101 176.564 174.700 -0.396 0.000 1.036 64 T CA 2.119 63.909 62.100 -0.517 0.000 1.148 64 T CB -0.527 68.165 68.868 -0.294 0.000 0.863 64 T HN 0.474 nan 8.240 nan 0.000 0.436 65 T N 0.969 115.444 114.554 -0.131 0.000 2.951 65 T HA 0.150 4.500 4.350 -0.001 0.000 0.268 65 T C 1.957 176.712 174.700 0.093 0.000 1.073 65 T CA 0.339 62.422 62.100 -0.029 0.000 1.134 65 T CB -0.446 68.420 68.868 -0.004 0.000 0.884 65 T HN 0.193 nan 8.240 nan 0.000 0.479 66 L N 0.675 121.977 121.223 0.131 0.000 2.056 66 L HA 0.041 4.380 4.340 -0.001 0.000 0.207 66 L C 3.047 179.883 176.870 -0.057 0.000 1.078 66 L CA 1.535 56.384 54.840 0.015 0.000 0.749 66 L CB -0.794 41.236 42.059 -0.047 0.000 0.901 66 L HN 0.413 nan 8.230 nan 0.000 0.433 67 A N -0.525 122.237 122.820 -0.097 0.000 1.972 67 A HA -0.216 4.103 4.320 -0.001 0.000 0.219 67 A C 2.010 179.542 177.584 -0.087 0.000 1.169 67 A CA 1.487 53.477 52.037 -0.079 0.000 0.635 67 A CB -0.322 18.610 19.000 -0.114 0.000 0.810 67 A HN 0.527 nan 8.150 nan 0.000 0.446 68 E N -0.491 119.634 120.200 -0.124 0.000 2.112 68 E HA -0.064 4.285 4.350 -0.001 0.000 0.190 68 E C 1.975 178.564 176.600 -0.018 0.000 0.979 68 E CA 0.945 57.296 56.400 -0.081 0.000 0.814 68 E CB -0.172 29.464 29.700 -0.106 0.000 0.762 68 E HN 0.386 nan 8.360 nan 0.000 0.460 69 V N 1.656 121.582 119.914 0.020 0.000 2.255 69 V HA -0.292 3.827 4.120 -0.001 0.000 0.247 69 V C 2.285 178.476 176.094 0.160 0.000 1.051 69 V CA 1.648 64.002 62.300 0.091 0.000 1.018 69 V CB -0.429 31.458 31.823 0.108 0.000 0.641 69 V HN 0.247 nan 8.190 nan 0.000 0.445 70 I N 0.453 121.065 120.570 0.070 0.000 2.145 70 I HA -0.352 3.817 4.170 -0.001 0.000 0.244 70 I C 2.640 178.812 176.117 0.091 0.000 1.075 70 I CA 1.914 63.254 61.300 0.067 0.000 1.332 70 I CB -0.590 37.408 38.000 -0.004 0.000 1.033 70 I HN 0.309 nan 8.210 nan 0.000 0.410 71 A N 0.155 123.002 122.820 0.045 0.000 1.908 71 A HA -0.220 4.099 4.320 -0.001 0.000 0.218 71 A C 2.435 180.032 177.584 0.023 0.000 1.181 71 A CA 1.486 53.542 52.037 0.031 0.000 0.627 71 A CB -0.541 18.461 19.000 0.005 0.000 0.818 71 A HN 0.274 nan 8.150 nan 0.000 0.445 72 R N -1.682 118.817 120.500 -0.001 0.000 2.081 72 R HA -0.149 4.190 4.340 -0.001 0.000 0.235 72 R C 1.948 178.177 176.300 -0.119 0.000 1.131 72 R CA 1.787 57.837 56.100 -0.084 0.000 0.960 72 R CB -0.608 29.598 30.300 -0.156 0.000 0.856 72 R HN 0.708 nan 8.270 nan 0.000 0.436 73 Y N -0.105 120.172 120.300 -0.040 0.000 2.333 73 Y HA -0.126 4.423 4.550 -0.002 0.000 0.290 73 Y C 2.125 177.999 175.900 -0.042 0.000 1.144 73 Y CA 1.269 59.341 58.100 -0.047 0.000 1.228 73 Y CB -0.073 38.351 38.460 -0.061 0.000 0.985 73 Y HN 0.113 nan 8.280 nan 0.000 0.542 74 A N -0.615 122.274 122.820 0.115 0.000 2.308 74 A HA 0.119 4.438 4.320 -0.001 0.000 0.217 74 A C 0.883 178.491 177.584 0.041 0.000 1.216 74 A CA 0.479 52.559 52.037 0.071 0.000 0.864 74 A CB -0.497 18.548 19.000 0.075 0.000 0.902 74 A HN 0.459 nan 8.150 nan 0.000 0.499 75 N N -1.565 117.145 118.700 0.017 0.000 2.727 75 N HA -0.183 4.557 4.740 -0.001 0.000 0.249 75 N C -0.205 175.313 175.510 0.013 0.000 1.048 75 N CA 0.873 53.924 53.050 0.002 0.000 0.714 75 N CB -1.527 36.962 38.487 0.003 0.000 0.959 75 N HN 0.805 nan 8.380 nan 0.000 0.544 76 A N -0.231 122.600 122.820 0.018 0.000 2.337 76 A HA 0.569 4.888 4.320 -0.001 0.000 0.331 76 A C -0.214 177.379 177.584 0.015 0.000 1.137 76 A CA -0.661 51.391 52.037 0.024 0.000 0.807 76 A CB 0.835 19.858 19.000 0.039 0.000 1.250 76 A HN 0.302 nan 8.150 nan 0.000 0.468 77 D N 0.552 120.963 120.400 0.018 0.000 2.341 77 D HA 0.394 5.033 4.640 -0.001 0.000 0.245 77 D C -0.523 175.788 176.300 0.018 0.000 1.106 77 D CA 0.328 54.336 54.000 0.014 0.000 0.905 77 D CB 1.635 42.445 40.800 0.017 0.000 1.202 77 D HN 0.139 nan 8.370 nan 0.000 0.426 78 V N 2.249 122.169 119.914 0.010 0.000 2.417 78 V HA 0.247 4.366 4.120 -0.001 0.000 0.291 78 V C 0.032 176.140 176.094 0.024 0.000 1.024 78 V CA -0.583 61.725 62.300 0.013 0.000 0.861 78 V CB 1.659 33.474 31.823 -0.014 0.000 0.985 78 V HN 0.402 nan 8.190 nan 0.000 0.436 79 E N 3.861 124.087 120.200 0.043 0.000 2.165 79 E HA 0.523 4.872 4.350 -0.001 0.000 0.266 79 E C -0.754 175.895 176.600 0.082 0.000 0.889 79 E CA -0.652 55.780 56.400 0.053 0.000 0.756 79 E CB 1.752 31.483 29.700 0.051 0.000 1.131 79 E HN 0.526 nan 8.360 nan 0.000 0.411 80 R N 3.566 124.120 120.500 0.089 0.000 2.338 80 R HA 0.550 4.889 4.340 -0.001 0.000 0.317 80 R C -0.195 176.164 176.300 0.100 0.000 0.968 80 R CA -0.548 55.638 56.100 0.143 0.000 0.849 80 R CB 0.891 31.287 30.300 0.160 0.000 1.128 80 R HN 0.530 nan 8.270 nan 0.000 0.448 81 I N -2.008 118.606 120.570 0.073 0.000 3.002 81 I HA 0.590 4.759 4.170 -0.001 0.000 0.310 81 I C -0.533 175.566 176.117 -0.030 0.000 1.087 81 I CA -0.848 60.480 61.300 0.046 0.000 1.017 81 I CB 2.452 40.509 38.000 0.096 0.000 1.226 81 I HN 0.326 nan 8.210 nan 0.000 0.443 82 S N 2.258 117.936 115.700 -0.036 0.000 2.596 82 S HA 0.636 5.105 4.470 -0.001 0.000 0.318 82 S C 0.778 175.275 174.600 -0.171 0.000 1.097 82 S CA -0.097 58.033 58.200 -0.117 0.000 1.080 82 S CB 1.522 64.691 63.200 -0.053 0.000 0.991 82 S HN 0.952 nan 8.310 nan 0.000 0.471 83 A N 4.487 127.041 122.820 -0.442 0.000 2.194 83 A HA 0.001 4.320 4.320 -0.001 0.000 0.220 83 A C 1.567 179.018 177.584 -0.222 0.000 1.162 83 A CA 1.684 53.288 52.037 -0.723 0.000 0.674 83 A CB -0.451 17.646 19.000 -1.505 0.000 0.789 83 A HN 0.718 nan 8.150 nan 0.000 0.470 84 V N -0.644 119.180 119.914 -0.149 0.000 2.398 84 V HA -0.081 4.038 4.120 -0.001 0.000 0.236 84 V C 2.404 178.498 176.094 -0.000 0.000 1.054 84 V CA 1.998 64.264 62.300 -0.056 0.000 1.060 84 V CB -0.561 31.227 31.823 -0.060 0.000 0.707 84 V HN 0.685 nan 8.190 nan 0.000 0.480 85 T N -1.846 112.707 114.554 -0.002 0.000 3.324 85 T HA 0.181 4.531 4.350 -0.001 0.000 0.250 85 T C 0.329 175.052 174.700 0.039 0.000 1.059 85 T CA 0.015 62.126 62.100 0.019 0.000 0.951 85 T CB -0.175 68.700 68.868 0.013 0.000 1.030 85 T HN 0.210 nan 8.240 nan 0.000 0.576 86 S N 0.924 116.661 115.700 0.062 0.000 2.659 86 S HA 0.669 5.138 4.470 -0.001 0.000 0.312 86 S C 0.616 175.291 174.600 0.124 0.000 1.114 86 S CA -1.046 57.210 58.200 0.093 0.000 1.063 86 S CB 1.483 64.751 63.200 0.114 0.000 0.996 86 S HN 0.611 nan 8.310 nan 0.000 0.478 87 G N 1.061 109.913 108.800 0.087 0.000 2.621 87 G HA2 0.377 4.336 3.960 -0.001 0.000 0.271 87 G HA3 0.377 4.336 3.960 -0.001 0.000 0.271 87 G C 1.111 176.053 174.900 0.070 0.000 1.236 87 G CA -0.699 44.446 45.100 0.074 0.000 0.958 87 G HN 0.511 nan 8.290 nan 0.000 0.512 88 V N 0.171 120.108 119.914 0.037 0.000 2.332 88 V HA -0.216 3.903 4.120 -0.001 0.000 0.248 88 V C 2.778 178.876 176.094 0.008 0.000 1.055 88 V CA 2.468 64.772 62.300 0.008 0.000 1.038 88 V CB -0.761 31.053 31.823 -0.015 0.000 0.651 88 V HN 0.736 nan 8.190 nan 0.000 0.450 89 K N 0.537 120.945 120.400 0.014 0.000 2.032 89 K HA -0.214 4.105 4.320 -0.001 0.000 0.209 89 K C 2.206 178.817 176.600 0.019 0.000 1.048 89 K CA 1.799 58.092 56.287 0.011 0.000 0.927 89 K CB -0.416 32.092 32.500 0.014 0.000 0.712 89 K HN 0.439 nan 8.250 nan 0.000 0.441 90 E N 0.176 120.398 120.200 0.036 0.000 2.130 90 E HA -0.203 4.146 4.350 -0.001 0.000 0.196 90 E C 2.024 178.658 176.600 0.056 0.000 0.998 90 E CA 1.686 58.115 56.400 0.048 0.000 0.806 90 E CB -0.126 29.612 29.700 0.063 0.000 0.738 90 E HN 0.447 nan 8.360 nan 0.000 0.459 91 I N -0.056 120.552 120.570 0.064 0.000 2.286 91 I HA -0.209 3.960 4.170 -0.001 0.000 0.245 91 I C 2.547 178.652 176.117 -0.020 0.000 1.104 91 I CA 0.725 62.063 61.300 0.064 0.000 1.397 91 I CB -0.169 37.874 38.000 0.071 0.000 1.072 91 I HN -0.049 nan 8.210 nan 0.000 0.417 92 R N 0.544 121.021 120.500 -0.038 0.000 2.152 92 R HA -0.128 4.211 4.340 -0.001 0.000 0.232 92 R C 2.167 178.441 176.300 -0.044 0.000 1.117 92 R CA 0.975 57.037 56.100 -0.063 0.000 0.981 92 R CB -0.054 30.218 30.300 -0.046 0.000 0.870 92 R HN 0.379 nan 8.270 nan 0.000 0.451 93 E N 0.078 120.270 120.200 -0.014 0.000 2.072 93 E HA -0.128 4.222 4.350 -0.001 0.000 0.190 93 E C 2.014 178.614 176.600 -0.000 0.000 0.982 93 E CA 1.134 57.533 56.400 -0.003 0.000 0.803 93 E CB -0.055 29.652 29.700 0.011 0.000 0.755 93 E HN 0.333 nan 8.360 nan 0.000 0.453 94 A N 1.377 124.205 122.820 0.014 0.000 1.902 94 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 94 A C 2.236 179.819 177.584 -0.001 0.000 1.181 94 A CA 1.096 53.150 52.037 0.028 0.000 0.623 94 A CB -0.620 18.423 19.000 0.072 0.000 0.818 94 A HN 0.130 nan 8.150 nan 0.000 0.443 95 I N -0.429 120.107 120.570 -0.057 0.000 2.163 95 I HA -0.206 3.963 4.170 -0.001 0.000 0.240 95 I C 2.485 178.542 176.117 -0.100 0.000 1.081 95 I CA 1.280 62.492 61.300 -0.146 0.000 1.353 95 I CB -0.295 37.483 38.000 -0.369 0.000 1.054 95 I HN 0.267 nan 8.210 nan 0.000 0.407 96 E N 0.727 120.883 120.200 -0.073 0.000 2.085 96 E HA -0.222 4.127 4.350 -0.001 0.000 0.194 96 E C 2.259 178.851 176.600 -0.014 0.000 0.994 96 E CA 1.180 57.558 56.400 -0.036 0.000 0.801 96 E CB -0.368 29.317 29.700 -0.025 0.000 0.743 96 E HN 0.446 nan 8.360 nan 0.000 0.453 97 R N 0.358 120.854 120.500 -0.007 0.000 2.083 97 R HA -0.099 4.240 4.340 -0.001 0.000 0.237 97 R C 2.353 178.660 176.300 0.011 0.000 1.137 97 R CA 1.398 57.501 56.100 0.006 0.000 0.951 97 R CB -0.375 29.933 30.300 0.012 0.000 0.851 97 R HN 0.153 nan 8.270 nan 0.000 0.434 98 A N 0.878 123.705 122.820 0.011 0.000 1.902 98 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 98 A C 2.114 179.713 177.584 0.025 0.000 1.181 98 A CA 1.383 53.434 52.037 0.023 0.000 0.623 98 A CB -0.464 18.555 19.000 0.031 0.000 0.818 98 A HN 0.236 nan 8.150 nan 0.000 0.443 99 R N -0.683 119.825 120.500 0.013 0.000 2.148 99 R HA -0.121 4.218 4.340 -0.001 0.000 0.227 99 R C 2.273 178.587 176.300 0.025 0.000 1.103 99 R CA 1.525 57.640 56.100 0.025 0.000 0.983 99 R CB -0.196 30.115 30.300 0.018 0.000 0.874 99 R HN 0.708 nan 8.270 nan 0.000 0.451 100 Q N -0.396 119.415 119.800 0.018 0.000 2.083 100 Q HA -0.098 4.241 4.340 -0.001 0.000 0.198 100 Q C 1.747 177.759 176.000 0.020 0.000 0.969 100 Q CA 1.257 57.070 55.803 0.017 0.000 0.838 100 Q CB -0.018 28.727 28.738 0.013 0.000 0.900 100 Q HN 0.276 nan 8.270 nan 0.000 0.436 101 N N 0.659 119.372 118.700 0.022 0.000 2.061 101 N HA -0.210 4.529 4.740 -0.001 0.000 0.193 101 N C 1.564 177.092 175.510 0.029 0.000 1.030 101 N CA 1.139 54.204 53.050 0.024 0.000 0.856 101 N CB -0.169 38.334 38.487 0.027 0.000 1.023 101 N HN 0.108 nan 8.380 nan 0.000 0.424 102 R N 0.788 121.308 120.500 0.034 0.000 2.096 102 R HA -0.036 4.303 4.340 -0.001 0.000 0.235 102 R C 0.970 177.290 176.300 0.033 0.000 1.127 102 R CA 1.316 57.439 56.100 0.039 0.000 0.968 102 R CB -0.445 29.884 30.300 0.049 0.000 0.861 102 R HN 0.243 nan 8.270 nan 0.000 0.440 103 N N 0.865 119.582 118.700 0.029 0.000 2.244 103 N HA -0.086 4.653 4.740 -0.001 0.000 0.183 103 N C 1.262 176.784 175.510 0.021 0.000 1.016 103 N CA 1.523 54.588 53.050 0.025 0.000 0.866 103 N CB -0.261 38.239 38.487 0.022 0.000 0.980 103 N HN 0.315 nan 8.380 nan 0.000 0.430 104 A N -0.452 122.380 122.820 0.020 0.000 2.259 104 A HA 0.460 4.779 4.320 -0.001 0.000 0.208 104 A C 1.524 179.120 177.584 0.020 0.000 1.201 104 A CA 0.665 52.713 52.037 0.018 0.000 0.824 104 A CB -0.589 18.420 19.000 0.016 0.000 0.838 104 A HN 0.313 nan 8.150 nan 0.000 0.485 105 G N -0.783 108.031 108.800 0.023 0.000 2.179 105 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.260 105 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.260 105 G C 0.519 175.436 174.900 0.027 0.000 0.977 105 G CA 0.539 45.654 45.100 0.025 0.000 0.641 105 G HN 0.641 nan 8.290 nan 0.000 0.533 106 R N -0.330 120.185 120.500 0.026 0.000 2.726 106 R HA 0.675 5.014 4.340 -0.001 0.000 0.272 106 R C 0.684 177.005 176.300 0.035 0.000 1.097 106 R CA -0.267 55.850 56.100 0.028 0.000 1.198 106 R CB 0.344 30.657 30.300 0.023 0.000 1.114 106 R HN 0.242 nan 8.270 nan 0.000 0.550 107 R N -0.337 120.185 120.500 0.037 0.000 2.393 107 R HA 0.336 4.675 4.340 -0.001 0.000 0.310 107 R C -1.090 175.238 176.300 0.046 0.000 0.968 107 R CA -0.106 56.022 56.100 0.047 0.000 0.867 107 R CB 1.722 32.053 30.300 0.051 0.000 1.124 107 R HN 0.572 nan 8.270 nan 0.000 0.450 108 T N 4.084 118.671 114.554 0.055 0.000 2.824 108 T HA 0.473 4.822 4.350 -0.001 0.000 0.282 108 T C -0.082 174.657 174.700 0.065 0.000 0.993 108 T CA -0.559 61.574 62.100 0.054 0.000 0.967 108 T CB 1.135 70.034 68.868 0.053 0.000 0.960 108 T HN 0.344 nan 8.240 nan 0.000 0.441 109 I N 3.231 123.835 120.570 0.056 0.000 2.336 109 I HA 0.324 4.493 4.170 -0.001 0.000 0.292 109 I C -0.825 175.321 176.117 0.050 0.000 0.991 109 I CA -0.966 60.368 61.300 0.057 0.000 1.227 109 I CB 1.467 39.499 38.000 0.052 0.000 1.366 109 I HN 0.281 nan 8.210 nan 0.000 0.466 110 L N 8.572 129.810 121.223 0.024 0.000 2.264 110 L HA 0.402 4.741 4.340 -0.001 0.000 0.287 110 L C -1.059 175.702 176.870 -0.182 0.000 1.039 110 L CA -0.237 54.587 54.840 -0.027 0.000 0.829 110 L CB 0.589 42.665 42.059 0.028 0.000 1.211 110 L HN 0.322 nan 8.230 nan 0.000 0.427 111 F N 6.055 125.869 119.950 -0.228 0.000 2.411 111 F HA 0.566 5.092 4.527 -0.002 0.000 0.355 111 F C -0.533 175.096 175.800 -0.285 0.000 1.117 111 F CA -0.495 57.345 58.000 -0.267 0.000 1.139 111 F CB 1.025 39.942 39.000 -0.140 0.000 1.120 111 F HN 0.196 nan 8.300 nan 0.000 0.493 112 V N 5.810 125.120 119.914 -1.007 0.000 2.326 112 V HA 0.185 4.304 4.120 -0.001 0.000 0.281 112 V C -0.505 175.072 176.094 -0.863 0.000 1.015 112 V CA -0.880 60.961 62.300 -0.765 0.000 0.823 112 V CB 1.096 32.559 31.823 -0.600 0.000 1.009 112 V HN 0.675 nan 8.190 nan 0.000 0.436 113 D N 4.005 124.018 120.400 -0.645 0.000 2.345 113 D HA 0.213 4.852 4.640 -0.001 0.000 0.247 113 D C 0.534 176.649 176.300 -0.308 0.000 1.108 113 D CA 0.173 53.919 54.000 -0.423 0.000 0.894 113 D CB 0.674 41.411 40.800 -0.106 0.000 1.203 113 D HN 0.640 nan 8.370 nan 0.000 0.430 114 E N 2.027 122.118 120.200 -0.180 0.000 2.210 114 E HA -0.172 4.178 4.350 -0.001 0.000 0.201 114 E C 1.406 177.803 176.600 -0.338 0.000 1.339 114 E CA 0.687 57.009 56.400 -0.129 0.000 0.699 114 E CB -2.081 27.535 29.700 -0.139 0.000 1.126 114 E HN 0.431 nan 8.360 nan 0.000 0.355 115 V N -0.919 118.852 119.914 -0.238 0.000 2.392 115 V HA -0.354 3.765 4.120 -0.001 0.000 0.249 115 V C 2.626 178.604 176.094 -0.194 0.000 1.059 115 V CA 2.203 64.338 62.300 -0.275 0.000 1.051 115 V CB -1.021 30.767 31.823 -0.058 0.000 0.658 115 V HN 0.686 nan 8.190 nan 0.000 0.455 116 H N 1.191 120.205 119.070 -0.094 0.000 2.390 116 H HA -0.111 4.444 4.556 -0.002 0.000 0.298 116 H C 1.218 176.565 175.328 0.033 0.000 1.106 116 H CA 1.372 57.407 56.048 -0.022 0.000 1.297 116 H CB -0.642 29.092 29.762 -0.047 0.000 1.375 116 H HN 0.330 nan 8.280 nan 0.000 0.509 117 R N 0.866 120.956 120.500 -0.682 0.000 4.113 117 R HA 0.207 4.546 4.340 -0.001 0.000 0.179 117 R C -0.967 175.313 176.300 -0.034 0.000 1.781 117 R CA 0.081 55.973 56.100 -0.346 0.000 1.402 117 R CB -1.324 28.697 30.300 -0.465 0.000 1.375 117 R HN 0.348 nan 8.270 nan 0.000 0.786 118 F N 1.085 120.992 119.950 -0.072 0.000 2.630 118 F HA 0.094 4.620 4.527 -0.001 0.000 0.325 118 F C 0.187 175.997 175.800 0.017 0.000 1.184 118 F CA -1.535 56.462 58.000 -0.006 0.000 1.011 118 F CB 1.812 40.826 39.000 0.023 0.000 1.268 118 F HN 0.274 nan 8.300 nan 0.000 0.480 119 N N 3.689 122.467 118.700 0.130 0.000 2.479 119 N HA 0.048 4.787 4.740 -0.001 0.000 0.257 119 N C 0.700 176.220 175.510 0.016 0.000 1.232 119 N CA -0.325 52.755 53.050 0.049 0.000 0.920 119 N CB 0.905 39.400 38.487 0.012 0.000 1.105 119 N HN 0.510 nan 8.380 nan 0.000 0.444 120 K N 0.884 121.298 120.400 0.024 0.000 2.127 120 K HA -0.165 4.154 4.320 -0.001 0.000 0.208 120 K C 1.200 177.794 176.600 -0.010 0.000 1.047 120 K CA 1.408 57.704 56.287 0.016 0.000 0.927 120 K CB -0.396 32.112 32.500 0.013 0.000 0.716 120 K HN 0.636 nan 8.250 nan 0.000 0.450 121 S N 0.467 116.148 115.700 -0.031 0.000 2.607 121 S HA -0.014 4.455 4.470 -0.001 0.000 0.224 121 S C 1.525 176.073 174.600 -0.087 0.000 0.969 121 S CA 0.512 58.684 58.200 -0.047 0.000 0.927 121 S CB 0.130 63.304 63.200 -0.043 0.000 0.772 121 S HN 0.278 nan 8.310 nan 0.000 0.533 122 Q N -0.472 119.245 119.800 -0.138 0.000 2.373 122 Q HA 0.140 4.479 4.340 -0.001 0.000 0.210 122 Q C 1.997 177.926 176.000 -0.118 0.000 0.913 122 Q CA 0.337 55.972 55.803 -0.280 0.000 0.911 122 Q CB 0.076 28.433 28.738 -0.634 0.000 1.040 122 Q HN 0.470 nan 8.270 nan 0.000 0.521 123 Q N 0.595 120.401 119.800 0.009 0.000 2.083 123 Q HA -0.160 4.180 4.340 -0.001 0.000 0.198 123 Q C 1.238 177.343 176.000 0.175 0.000 0.969 123 Q CA 1.328 57.235 55.803 0.173 0.000 0.838 123 Q CB 0.316 29.108 28.738 0.089 0.000 0.900 123 Q HN 0.302 nan 8.270 nan 0.000 0.436 124 D N 0.393 120.829 120.400 0.060 0.000 2.158 124 D HA -0.165 4.474 4.640 -0.001 0.000 0.197 124 D C 0.579 176.898 176.300 0.031 0.000 0.995 124 D CA 1.254 55.270 54.000 0.028 0.000 0.846 124 D CB -0.199 40.594 40.800 -0.011 0.000 0.941 124 D HN 0.269 nan 8.370 nan 0.000 0.456 125 A N -0.914 121.903 122.820 -0.006 0.000 2.810 125 A HA 0.207 4.526 4.320 -0.001 0.000 0.247 125 A C 0.454 177.893 177.584 -0.242 0.000 1.576 125 A CA 0.049 52.015 52.037 -0.118 0.000 1.294 125 A CB -0.892 17.977 19.000 -0.218 0.000 0.976 125 A HN 0.073 nan 8.150 nan 0.000 0.631 126 F N -1.959 118.060 119.950 0.115 0.000 2.411 126 F HA 0.145 4.671 4.527 -0.002 0.000 0.286 126 F C 1.662 177.526 175.800 0.106 0.000 0.858 126 F CA 0.150 58.263 58.000 0.187 0.000 1.080 126 F CB -0.190 38.874 39.000 0.108 0.000 0.961 126 F HN 0.197 nan 8.300 nan 0.000 0.742 127 L N 1.643 122.956 121.223 0.150 0.000 2.013 127 L HA -0.164 4.175 4.340 -0.001 0.000 0.212 127 L C -0.642 176.208 176.870 -0.033 0.000 1.073 127 L CA 1.395 56.255 54.840 0.033 0.000 0.753 127 L CB -2.328 39.725 42.059 -0.010 0.000 0.890 127 L HN 0.063 nan 8.230 nan 0.000 0.432 128 P HA -0.194 nan 4.420 nan 0.000 0.218 128 P C 1.167 178.307 177.300 -0.267 0.000 1.146 128 P CA 1.725 64.657 63.100 -0.279 0.000 0.813 128 P CB -0.246 31.163 31.700 -0.485 0.000 0.778 129 H N -1.822 117.285 119.070 0.061 0.000 2.547 129 H HA 0.164 4.719 4.556 -0.001 0.000 0.272 129 H C 2.067 177.461 175.328 0.111 0.000 0.971 129 H CA 0.305 56.405 56.048 0.087 0.000 1.245 129 H CB -0.232 29.596 29.762 0.110 0.000 1.440 129 H HN 0.144 nan 8.280 nan 0.000 0.540 130 I N 1.099 121.786 120.570 0.194 0.000 2.233 130 I HA -0.161 4.008 4.170 -0.001 0.000 0.243 130 I C 2.634 178.791 176.117 0.066 0.000 1.093 130 I CA 1.122 62.497 61.300 0.126 0.000 1.380 130 I CB -0.094 37.949 38.000 0.071 0.000 1.067 130 I HN 0.160 nan 8.210 nan 0.000 0.413 131 E N 0.508 120.727 120.200 0.031 0.000 2.072 131 E HA -0.233 4.116 4.350 -0.001 0.000 0.191 131 E C 0.834 177.444 176.600 0.016 0.000 0.985 131 E CA 1.356 57.761 56.400 0.008 0.000 0.801 131 E CB -0.047 29.644 29.700 -0.015 0.000 0.750 131 E HN 0.536 nan 8.360 nan 0.000 0.452 132 D N -1.231 119.182 120.400 0.021 0.000 2.434 132 D HA 0.057 4.696 4.640 -0.001 0.000 0.232 132 D C 1.040 177.372 176.300 0.053 0.000 1.166 132 D CA 0.590 54.607 54.000 0.029 0.000 0.830 132 D CB 0.035 40.846 40.800 0.018 0.000 0.960 132 D HN 0.295 nan 8.370 nan 0.000 0.497 133 G N 0.490 109.327 108.800 0.062 0.000 2.196 133 G HA2 -0.443 3.516 3.960 -0.001 0.000 0.268 133 G HA3 -0.443 3.516 3.960 -0.001 0.000 0.268 133 G C 1.152 176.104 174.900 0.087 0.000 0.975 133 G CA 1.141 46.282 45.100 0.069 0.000 0.648 133 G HN 0.570 nan 8.290 nan 0.000 0.538 134 T N -1.239 113.379 114.554 0.107 0.000 2.929 134 T HA 0.260 4.609 4.350 -0.001 0.000 0.271 134 T C 0.804 175.577 174.700 0.122 0.000 1.085 134 T CA 1.721 63.890 62.100 0.115 0.000 1.125 134 T CB -0.150 68.805 68.868 0.146 0.000 0.874 134 T HN 0.571 nan 8.240 nan 0.000 0.494 135 I N 0.497 121.157 120.570 0.150 0.000 2.722 135 I HA 0.329 4.499 4.170 -0.001 0.000 0.295 135 I C -0.720 175.492 176.117 0.159 0.000 1.161 135 I CA -0.470 60.930 61.300 0.166 0.000 1.032 135 I CB 2.678 40.822 38.000 0.240 0.000 1.244 135 I HN -0.107 nan 8.210 nan 0.000 0.421 136 T N 5.740 120.378 114.554 0.140 0.000 2.771 136 T HA 0.432 4.781 4.350 -0.001 0.000 0.281 136 T C -0.793 174.008 174.700 0.169 0.000 0.982 136 T CA -0.229 61.954 62.100 0.138 0.000 0.978 136 T CB 0.507 69.437 68.868 0.104 0.000 0.930 136 T HN 0.266 nan 8.240 nan 0.000 0.447 137 F N 4.066 124.037 119.950 0.035 0.000 2.415 137 F HA 0.658 5.185 4.527 -0.001 0.000 0.348 137 F C -0.747 175.062 175.800 0.015 0.000 1.119 137 F CA -1.039 56.968 58.000 0.011 0.000 1.069 137 F CB 0.521 39.503 39.000 -0.029 0.000 1.124 137 F HN 0.444 nan 8.300 nan 0.000 0.472 138 I N 6.066 126.424 120.570 -0.354 0.000 2.448 138 I HA 0.345 4.514 4.170 -0.001 0.000 0.281 138 I C 0.240 176.076 176.117 -0.467 0.000 1.027 138 I CA -0.546 60.673 61.300 -0.136 0.000 1.111 138 I CB 1.478 39.537 38.000 0.098 0.000 1.236 138 I HN 0.733 nan 8.210 nan 0.000 0.452 139 G N 4.584 113.301 108.800 -0.139 0.000 2.372 139 G HA2 0.691 4.650 3.960 -0.001 0.000 0.283 139 G HA3 0.691 4.650 3.960 -0.001 0.000 0.283 139 G C -0.606 174.203 174.900 -0.153 0.000 1.177 139 G CA -0.316 44.688 45.100 -0.160 0.000 0.842 139 G HN 0.674 nan 8.290 nan 0.000 0.503 140 A N 1.487 124.105 122.820 -0.338 0.000 2.342 140 A HA 0.860 5.179 4.320 -0.001 0.000 0.323 140 A C -0.077 177.498 177.584 -0.015 0.000 1.125 140 A CA -0.596 51.378 52.037 -0.105 0.000 0.785 140 A CB 2.044 20.997 19.000 -0.079 0.000 1.221 140 A HN 1.040 nan 8.150 nan 0.000 0.463 141 T N -0.074 114.544 114.554 0.107 0.000 2.993 141 T HA 0.459 4.808 4.350 -0.001 0.000 0.312 141 T C 0.778 175.589 174.700 0.185 0.000 1.115 141 T CA 0.348 62.530 62.100 0.138 0.000 1.027 141 T CB 1.182 70.092 68.868 0.070 0.000 1.116 141 T HN 1.126 nan 8.240 nan 0.000 0.464 142 T N 0.638 115.271 114.554 0.133 0.000 3.129 142 T HA 0.301 4.650 4.350 -0.001 0.000 0.251 142 T C 0.447 175.285 174.700 0.229 0.000 1.117 142 T CA 0.042 62.266 62.100 0.207 0.000 1.034 142 T CB 0.018 68.974 68.868 0.147 0.000 0.968 142 T HN 0.598 nan 8.240 nan 0.000 0.526 143 E N 1.429 121.500 120.200 -0.215 0.000 2.266 143 E HA 0.249 4.598 4.350 -0.001 0.000 0.268 143 E C -0.854 174.994 176.600 -1.254 0.000 0.879 143 E CA -0.952 55.090 56.400 -0.597 0.000 0.762 143 E CB 1.253 30.568 29.700 -0.642 0.000 1.199 143 E HN 0.085 nan 8.360 nan 0.000 0.422 144 N N 4.527 122.019 118.700 -2.014 0.000 2.131 144 N HA -0.089 4.650 4.740 -0.001 0.000 0.276 144 N C -1.627 173.064 175.510 -1.365 0.000 1.295 144 N CA -0.416 51.342 53.050 -2.153 0.000 0.818 144 N CB 0.859 38.290 38.487 -1.759 0.000 1.049 144 N HN 0.378 nan 8.380 nan 0.000 0.484 145 P HA -0.072 nan 4.420 nan 0.000 0.220 145 P C 0.953 178.061 177.300 -0.320 0.000 1.152 145 P CA 0.936 63.755 63.100 -0.469 0.000 0.812 145 P CB -0.066 31.462 31.700 -0.288 0.000 0.792 146 S N -1.828 113.659 115.700 -0.354 0.000 2.603 146 S HA -0.045 4.425 4.470 -0.001 0.000 0.229 146 S C 1.580 176.222 174.600 0.069 0.000 0.972 146 S CA 0.300 58.426 58.200 -0.123 0.000 0.935 146 S CB -1.161 61.990 63.200 -0.081 0.000 0.769 146 S HN -0.146 nan 8.310 nan 0.000 0.536 147 F N 2.445 122.322 119.950 -0.121 0.000 2.059 147 F HA 0.229 4.755 4.527 -0.002 0.000 0.289 147 F C 2.165 177.937 175.800 -0.047 0.000 1.128 147 F CA 0.462 58.411 58.000 -0.085 0.000 1.181 147 F CB -1.052 37.886 39.000 -0.103 0.000 1.012 147 F HN 0.327 nan 8.300 nan 0.000 0.473 148 E N 0.073 120.398 120.200 0.209 0.000 2.558 148 E HA 0.260 4.609 4.350 -0.001 0.000 0.205 148 E C -0.566 176.091 176.600 0.095 0.000 1.006 148 E CA 0.024 56.507 56.400 0.139 0.000 0.961 148 E CB 0.138 29.939 29.700 0.167 0.000 1.044 148 E HN 0.199 nan 8.360 nan 0.000 0.465 149 L N 1.720 122.978 121.223 0.059 0.000 2.341 149 L HA 0.378 4.717 4.340 -0.001 0.000 0.278 149 L C -0.254 176.621 176.870 0.008 0.000 1.005 149 L CA -1.371 53.486 54.840 0.029 0.000 0.818 149 L CB 1.068 43.125 42.059 -0.003 0.000 1.259 149 L HN -0.032 nan 8.230 nan 0.000 0.418 150 N N 0.928 119.629 118.700 0.001 0.000 2.293 150 N HA -0.091 4.648 4.740 -0.001 0.000 0.253 150 N C 1.169 176.665 175.510 -0.023 0.000 1.248 150 N CA 0.366 53.410 53.050 -0.010 0.000 0.845 150 N CB 0.553 39.030 38.487 -0.017 0.000 1.073 150 N HN 0.726 nan 8.380 nan 0.000 0.464 151 S N 0.729 116.419 115.700 -0.016 0.000 2.442 151 S HA -0.146 4.324 4.470 -0.001 0.000 0.236 151 S C 1.764 176.347 174.600 -0.028 0.000 1.007 151 S CA 0.577 58.765 58.200 -0.020 0.000 0.965 151 S CB -0.320 62.873 63.200 -0.011 0.000 0.773 151 S HN 0.659 nan 8.310 nan 0.000 0.504 152 A N 2.141 124.942 122.820 -0.031 0.000 1.877 152 A HA 0.077 4.396 4.320 -0.001 0.000 0.216 152 A C 2.246 179.793 177.584 -0.061 0.000 1.186 152 A CA 1.363 53.377 52.037 -0.038 0.000 0.620 152 A CB -0.808 18.172 19.000 -0.033 0.000 0.822 152 A HN 0.517 nan 8.150 nan 0.000 0.443 153 L N -0.640 120.532 121.223 -0.085 0.000 2.005 153 L HA -0.104 4.236 4.340 -0.001 0.000 0.207 153 L C 2.431 179.228 176.870 -0.122 0.000 1.072 153 L CA 1.407 56.156 54.840 -0.152 0.000 0.744 153 L CB -0.386 41.550 42.059 -0.205 0.000 0.895 153 L HN 0.411 nan 8.230 nan 0.000 0.433 154 L N -1.184 119.992 121.223 -0.079 0.000 2.353 154 L HA -0.183 4.156 4.340 -0.001 0.000 0.220 154 L C 2.393 179.246 176.870 -0.029 0.000 1.133 154 L CA 0.624 55.434 54.840 -0.049 0.000 0.798 154 L CB -0.348 41.687 42.059 -0.040 0.000 0.922 154 L HN 0.138 nan 8.230 nan 0.000 0.445 155 S N -0.801 114.881 115.700 -0.031 0.000 2.593 155 S HA 0.096 4.565 4.470 -0.001 0.000 0.217 155 S C 1.755 176.352 174.600 -0.005 0.000 0.966 155 S CA 0.383 58.576 58.200 -0.013 0.000 0.914 155 S CB 0.022 63.212 63.200 -0.015 0.000 0.776 155 S HN 0.383 nan 8.310 nan 0.000 0.523 156 R N -0.194 120.289 120.500 -0.029 0.000 2.469 156 R HA 0.388 4.728 4.340 -0.001 0.000 0.250 156 R C -0.082 176.181 176.300 -0.061 0.000 0.909 156 R CA 0.204 56.274 56.100 -0.050 0.000 1.050 156 R CB 0.927 31.176 30.300 -0.085 0.000 1.256 156 R HN 0.150 nan 8.270 nan 0.000 0.550 157 A N 1.695 124.508 122.820 -0.012 0.000 2.363 157 A HA 0.437 4.757 4.320 -0.001 0.000 0.296 157 A C -0.736 176.909 177.584 0.100 0.000 1.237 157 A CA -0.663 51.407 52.037 0.054 0.000 0.773 157 A CB 0.721 19.743 19.000 0.037 0.000 1.153 157 A HN 0.070 nan 8.150 nan 0.000 0.473 158 R N 1.791 122.402 120.500 0.185 0.000 2.585 158 R HA 0.308 4.647 4.340 -0.001 0.000 0.275 158 R C -0.656 175.602 176.300 -0.071 0.000 1.018 158 R CA 0.431 56.552 56.100 0.035 0.000 1.072 158 R CB 0.227 30.547 30.300 0.034 0.000 0.953 158 R HN 0.396 nan 8.270 nan 0.000 0.419 159 V N 6.347 126.134 119.914 -0.212 0.000 2.439 159 V HA 0.329 4.448 4.120 -0.001 0.000 0.282 159 V C -0.819 175.085 176.094 -0.317 0.000 1.039 159 V CA -0.210 62.020 62.300 -0.117 0.000 0.913 159 V CB 0.841 32.647 31.823 -0.029 0.000 0.983 159 V HN 0.661 nan 8.190 nan 0.000 0.460 160 Y N 4.361 124.738 120.300 0.128 0.000 2.446 160 Y HA 0.634 5.183 4.550 -0.001 0.000 0.345 160 Y C -0.210 175.770 175.900 0.133 0.000 0.984 160 Y CA -0.691 57.471 58.100 0.103 0.000 1.058 160 Y CB 1.987 40.483 38.460 0.060 0.000 1.220 160 Y HN 0.454 nan 8.280 nan 0.000 0.455 161 L N 4.667 126.035 121.223 0.241 0.000 2.305 161 L HA 0.586 4.925 4.340 -0.001 0.000 0.284 161 L C -1.417 175.538 176.870 0.141 0.000 1.013 161 L CA -0.488 54.405 54.840 0.088 0.000 0.819 161 L CB 0.665 42.707 42.059 -0.027 0.000 1.227 161 L HN 0.529 nan 8.230 nan 0.000 0.417 162 L N 4.389 125.626 121.223 0.023 0.000 2.307 162 L HA 0.540 4.879 4.340 -0.001 0.000 0.284 162 L C -0.217 176.602 176.870 -0.085 0.000 1.023 162 L CA -0.964 53.928 54.840 0.085 0.000 0.810 162 L CB 1.480 43.598 42.059 0.099 0.000 1.231 162 L HN 0.562 nan 8.230 nan 0.000 0.423 163 K N 0.927 121.288 120.400 -0.066 0.000 2.102 163 K HA 0.335 4.654 4.320 -0.001 0.000 0.244 163 K C 0.335 176.885 176.600 -0.084 0.000 1.021 163 K CA -0.497 55.694 56.287 -0.159 0.000 0.913 163 K CB 1.039 33.397 32.500 -0.237 0.000 1.062 163 K HN 0.744 nan 8.250 nan 0.000 0.485 164 S N 0.485 116.127 115.700 -0.096 0.000 2.614 164 S HA 0.273 4.742 4.470 -0.001 0.000 0.265 164 S C 0.167 174.740 174.600 -0.044 0.000 1.303 164 S CA -0.908 57.256 58.200 -0.059 0.000 1.000 164 S CB 0.290 63.454 63.200 -0.060 0.000 0.935 164 S HN 0.350 nan 8.310 nan 0.000 0.551 165 L N 2.335 123.538 121.223 -0.033 0.000 2.350 165 L HA 0.338 4.677 4.340 -0.001 0.000 0.275 165 L C 1.203 178.056 176.870 -0.028 0.000 1.099 165 L CA -0.722 54.103 54.840 -0.026 0.000 0.808 165 L CB 1.138 43.178 42.059 -0.031 0.000 1.149 165 L HN 1.014 nan 8.230 nan 0.000 0.442 166 S N 1.102 116.789 115.700 -0.023 0.000 2.580 166 S HA -0.033 4.436 4.470 -0.001 0.000 0.261 166 S C 1.062 175.649 174.600 -0.021 0.000 1.366 166 S CA 0.002 58.189 58.200 -0.022 0.000 0.996 166 S CB 0.798 63.989 63.200 -0.016 0.000 0.902 166 S HN 0.672 nan 8.310 nan 0.000 0.566 167 T N 1.350 115.892 114.554 -0.019 0.000 2.737 167 T HA -0.040 4.309 4.350 -0.001 0.000 0.265 167 T C 1.656 176.346 174.700 -0.018 0.000 1.038 167 T CA 1.772 63.862 62.100 -0.018 0.000 1.144 167 T CB -0.620 68.239 68.868 -0.015 0.000 0.866 167 T HN 0.743 nan 8.240 nan 0.000 0.434 168 E N 1.253 121.444 120.200 -0.015 0.000 2.118 168 E HA -0.124 4.225 4.350 -0.001 0.000 0.195 168 E C 2.009 178.599 176.600 -0.018 0.000 0.992 168 E CA 1.058 57.449 56.400 -0.014 0.000 0.804 168 E CB -0.253 29.441 29.700 -0.010 0.000 0.741 168 E HN 0.394 nan 8.360 nan 0.000 0.458 169 D N -0.188 120.201 120.400 -0.020 0.000 2.084 169 D HA -0.134 4.505 4.640 -0.001 0.000 0.194 169 D C 1.863 178.139 176.300 -0.040 0.000 0.990 169 D CA 0.787 54.771 54.000 -0.028 0.000 0.826 169 D CB -0.251 40.535 40.800 -0.024 0.000 0.971 169 D HN 0.100 nan 8.370 nan 0.000 0.453 170 I N 1.531 122.079 120.570 -0.037 0.000 2.208 170 I HA -0.229 3.940 4.170 -0.001 0.000 0.245 170 I C 2.202 178.297 176.117 -0.037 0.000 1.097 170 I CA 1.232 62.508 61.300 -0.040 0.000 1.363 170 I CB -0.350 37.631 38.000 -0.033 0.000 1.051 170 I HN 0.056 nan 8.210 nan 0.000 0.413 171 E N -0.450 119.733 120.200 -0.028 0.000 2.118 171 E HA -0.284 4.066 4.350 -0.001 0.000 0.195 171 E C 2.206 178.790 176.600 -0.028 0.000 0.992 171 E CA 1.159 57.545 56.400 -0.024 0.000 0.804 171 E CB -0.157 29.532 29.700 -0.017 0.000 0.741 171 E HN 0.592 nan 8.360 nan 0.000 0.458 172 Q N 0.119 119.900 119.800 -0.031 0.000 2.079 172 Q HA -0.119 4.220 4.340 -0.001 0.000 0.200 172 Q C 2.366 178.336 176.000 -0.049 0.000 0.974 172 Q CA 1.029 56.811 55.803 -0.035 0.000 0.840 172 Q CB 0.166 28.884 28.738 -0.032 0.000 0.898 172 Q HN 0.148 nan 8.270 nan 0.000 0.430 173 V N 1.219 121.096 119.914 -0.062 0.000 2.287 173 V HA -0.288 3.831 4.120 -0.001 0.000 0.248 173 V C 2.216 178.266 176.094 -0.073 0.000 1.053 173 V CA 1.581 63.833 62.300 -0.081 0.000 1.027 173 V CB -0.532 31.234 31.823 -0.094 0.000 0.646 173 V HN 0.362 nan 8.190 nan 0.000 0.447 174 L N -0.490 120.699 121.223 -0.056 0.000 2.046 174 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 174 L C 2.621 179.468 176.870 -0.039 0.000 1.077 174 L CA 2.009 56.821 54.840 -0.046 0.000 0.747 174 L CB -0.918 41.125 42.059 -0.027 0.000 0.896 174 L HN 0.338 nan 8.230 nan 0.000 0.432 175 T N -1.330 113.204 114.554 -0.032 0.000 2.777 175 T HA -0.233 4.116 4.350 -0.001 0.000 0.266 175 T C 1.821 176.502 174.700 -0.033 0.000 1.040 175 T CA 1.189 63.275 62.100 -0.024 0.000 1.141 175 T CB -0.068 68.789 68.868 -0.018 0.000 0.868 175 T HN 0.339 nan 8.240 nan 0.000 0.444 176 Q N 0.718 120.490 119.800 -0.046 0.000 2.030 176 Q HA -0.157 4.182 4.340 -0.001 0.000 0.204 176 Q C 2.504 178.460 176.000 -0.073 0.000 0.986 176 Q CA 1.752 57.522 55.803 -0.055 0.000 0.843 176 Q CB -0.334 28.366 28.738 -0.064 0.000 0.904 176 Q HN 0.525 nan 8.270 nan 0.000 0.420 177 A N 0.543 123.302 122.820 -0.100 0.000 1.940 177 A HA -0.196 4.124 4.320 -0.001 0.000 0.219 177 A C 2.025 179.525 177.584 -0.139 0.000 1.176 177 A CA 1.631 53.572 52.037 -0.160 0.000 0.631 177 A CB -0.484 18.388 19.000 -0.213 0.000 0.814 177 A HN 0.443 nan 8.150 nan 0.000 0.446 178 M N -0.629 118.939 119.600 -0.054 0.000 2.296 178 M HA -0.076 4.403 4.480 -0.001 0.000 0.265 178 M C 1.664 177.981 176.300 0.028 0.000 1.064 178 M CA 1.336 56.653 55.300 0.028 0.000 1.109 178 M CB -1.121 31.505 32.600 0.043 0.000 1.396 178 M HN 0.542 nan 8.290 nan 0.000 0.430 179 E N -0.654 119.543 120.200 -0.005 0.000 2.364 179 E HA -0.032 4.317 4.350 -0.001 0.000 0.196 179 E C 0.391 176.987 176.600 -0.007 0.000 0.990 179 E CA -0.199 56.200 56.400 -0.001 0.000 0.886 179 E CB 0.320 30.015 29.700 -0.008 0.000 0.866 179 E HN 0.309 nan 8.360 nan 0.000 0.493 180 D N 1.610 121.994 120.400 -0.026 0.000 2.349 180 D HA -0.030 4.609 4.640 -0.001 0.000 0.266 180 D C 0.446 176.739 176.300 -0.012 0.000 1.293 180 D CA 0.311 54.293 54.000 -0.029 0.000 0.926 180 D CB 0.721 41.488 40.800 -0.055 0.000 1.090 180 D HN -0.009 nan 8.370 nan 0.000 0.502 181 K N 1.403 121.802 120.400 -0.001 0.000 2.211 181 K HA -0.109 4.210 4.320 -0.001 0.000 0.203 181 K C 1.934 178.539 176.600 0.010 0.000 1.050 181 K CA 1.407 57.700 56.287 0.011 0.000 0.945 181 K CB 0.204 32.707 32.500 0.006 0.000 0.732 181 K HN 0.495 nan 8.250 nan 0.000 0.451 182 T N -2.214 112.338 114.554 -0.003 0.000 3.046 182 T HA 0.100 4.449 4.350 -0.001 0.000 0.242 182 T C 1.858 176.553 174.700 -0.009 0.000 1.018 182 T CA -0.096 62.001 62.100 -0.004 0.000 1.131 182 T CB 0.156 69.019 68.868 -0.010 0.000 0.904 182 T HN 0.008 nan 8.240 nan 0.000 0.459 183 R N 0.594 121.078 120.500 -0.026 0.000 2.308 183 R HA 0.467 4.806 4.340 -0.001 0.000 0.202 183 R C 1.408 177.662 176.300 -0.078 0.000 0.898 183 R CA 0.299 56.372 56.100 -0.044 0.000 1.046 183 R CB 0.669 30.935 30.300 -0.056 0.000 1.026 183 R HN 0.509 nan 8.270 nan 0.000 0.512 184 G N -0.926 107.828 108.800 -0.078 0.000 3.175 184 G HA2 0.112 4.072 3.960 -0.001 0.000 0.153 184 G HA3 0.112 4.072 3.960 -0.001 0.000 0.153 184 G C -0.550 174.334 174.900 -0.027 0.000 1.216 184 G CA -0.330 44.664 45.100 -0.177 0.000 0.943 184 G HN 0.052 nan 8.290 nan 0.000 0.611 185 Y N 0.998 121.283 120.300 -0.025 0.000 2.507 185 Y HA 0.354 4.904 4.550 -0.001 0.000 0.254 185 Y C 1.786 177.672 175.900 -0.023 0.000 1.171 185 Y CA -1.061 57.024 58.100 -0.025 0.000 1.238 185 Y CB -0.221 38.224 38.460 -0.026 0.000 1.148 185 Y HN 0.440 nan 8.280 nan 0.000 0.525 186 G N -0.008 108.858 108.800 0.109 0.000 2.474 186 G HA2 0.280 4.239 3.960 -0.001 0.000 0.233 186 G HA3 0.280 4.239 3.960 -0.001 0.000 0.233 186 G C 1.071 176.000 174.900 0.048 0.000 1.278 186 G CA 0.219 45.354 45.100 0.057 0.000 0.861 186 G HN 0.620 nan 8.290 nan 0.000 0.567 187 G N -0.065 108.751 108.800 0.028 0.000 2.422 187 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.301 187 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.301 187 G C 0.594 175.501 174.900 0.010 0.000 0.981 187 G CA 1.193 46.302 45.100 0.014 0.000 0.994 187 G HN 1.173 nan 8.290 nan 0.000 0.514 188 Q N -0.176 119.629 119.800 0.009 0.000 2.064 188 Q HA 0.248 4.587 4.340 -0.001 0.000 0.213 188 Q C 0.617 176.587 176.000 -0.050 0.000 0.779 188 Q CA 0.326 56.118 55.803 -0.017 0.000 1.032 188 Q CB 0.442 29.181 28.738 0.002 0.000 1.203 188 Q HN 0.414 nan 8.270 nan 0.000 0.457 189 D N 0.638 121.019 120.400 -0.032 0.000 2.800 189 D HA -0.200 4.439 4.640 -0.001 0.000 0.232 189 D C -0.582 175.684 176.300 -0.056 0.000 1.137 189 D CA 1.004 54.981 54.000 -0.039 0.000 0.718 189 D CB -1.388 39.387 40.800 -0.042 0.000 1.084 189 D HN 0.443 nan 8.370 nan 0.000 0.432 190 I N 0.421 120.959 120.570 -0.054 0.000 2.433 190 I HA 0.317 4.486 4.170 -0.001 0.000 0.292 190 I C 0.411 176.518 176.117 -0.017 0.000 1.001 190 I CA -0.989 60.272 61.300 -0.065 0.000 1.119 190 I CB 2.225 40.147 38.000 -0.130 0.000 1.289 190 I HN -0.288 nan 8.210 nan 0.000 0.438 191 V N 6.694 126.598 119.914 -0.016 0.000 2.483 191 V HA 0.375 4.494 4.120 -0.001 0.000 0.295 191 V C -0.477 175.621 176.094 0.006 0.000 1.035 191 V CA -0.679 61.620 62.300 -0.001 0.000 0.896 191 V CB 2.055 33.873 31.823 -0.007 0.000 0.986 191 V HN 0.407 nan 8.190 nan 0.000 0.447 192 L N 8.376 129.608 121.223 0.015 0.000 2.324 192 L HA 0.644 4.983 4.340 -0.001 0.000 0.274 192 L C -2.417 174.458 176.870 0.008 0.000 1.012 192 L CA -1.671 53.178 54.840 0.016 0.000 0.859 192 L CB 1.230 43.306 42.059 0.028 0.000 1.224 192 L HN 0.425 nan 8.230 nan 0.000 0.429 193 P HA 0.147 nan 4.420 nan 0.000 0.268 193 P C 0.001 177.301 177.300 0.001 0.000 1.205 193 P CA -0.108 62.992 63.100 0.001 0.000 0.771 193 P CB 0.703 32.402 31.700 -0.001 0.000 0.858 194 D N 1.407 121.807 120.400 -0.001 0.000 2.182 194 D HA -0.182 4.458 4.640 -0.001 0.000 0.201 194 D C 1.525 177.824 176.300 -0.002 0.000 0.986 194 D CA 1.177 55.176 54.000 -0.002 0.000 0.847 194 D CB -0.057 40.742 40.800 -0.003 0.000 0.942 194 D HN 0.619 nan 8.370 nan 0.000 0.467 195 E N 0.123 120.322 120.200 -0.002 0.000 2.058 195 E HA -0.192 4.157 4.350 -0.001 0.000 0.194 195 E C 1.978 178.576 176.600 -0.003 0.000 0.997 195 E CA 1.708 58.106 56.400 -0.003 0.000 0.801 195 E CB 0.072 29.770 29.700 -0.003 0.000 0.746 195 E HN 0.253 nan 8.360 nan 0.000 0.450 196 T N -0.714 113.839 114.554 -0.001 0.000 2.985 196 T HA -0.096 4.253 4.350 -0.001 0.000 0.266 196 T C 1.927 176.627 174.700 -0.000 0.000 1.076 196 T CA 1.000 63.100 62.100 -0.000 0.000 1.135 196 T CB -0.188 68.680 68.868 0.001 0.000 0.890 196 T HN 0.134 nan 8.240 nan 0.000 0.480 197 R N 0.508 121.008 120.500 0.000 0.000 2.094 197 R HA -0.116 4.223 4.340 -0.001 0.000 0.239 197 R C 2.749 179.046 176.300 -0.006 0.000 1.137 197 R CA 1.962 58.061 56.100 -0.002 0.000 0.943 197 R CB -0.350 29.948 30.300 -0.003 0.000 0.850 197 R HN 0.391 nan 8.270 nan 0.000 0.433 198 R N -0.275 120.221 120.500 -0.006 0.000 2.083 198 R HA -0.146 4.193 4.340 -0.001 0.000 0.237 198 R C 2.236 178.532 176.300 -0.006 0.000 1.137 198 R CA 1.722 57.818 56.100 -0.007 0.000 0.951 198 R CB -0.423 29.873 30.300 -0.006 0.000 0.851 198 R HN 0.399 nan 8.270 nan 0.000 0.434 199 A N 0.967 123.784 122.820 -0.005 0.000 1.892 199 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 199 A C 2.171 179.752 177.584 -0.005 0.000 1.188 199 A CA 1.822 53.857 52.037 -0.004 0.000 0.631 199 A CB -0.675 18.323 19.000 -0.003 0.000 0.822 199 A HN 0.390 nan 8.150 nan 0.000 0.447 200 I N -0.408 120.159 120.570 -0.005 0.000 2.226 200 I HA -0.285 3.884 4.170 -0.001 0.000 0.245 200 I C 2.991 179.102 176.117 -0.010 0.000 1.100 200 I CA 0.947 62.244 61.300 -0.006 0.000 1.374 200 I CB -0.462 37.536 38.000 -0.005 0.000 1.057 200 I HN 0.386 nan 8.210 nan 0.000 0.413 201 A N 0.730 123.543 122.820 -0.011 0.000 1.873 201 A HA -0.266 4.053 4.320 -0.001 0.000 0.218 201 A C 2.219 179.796 177.584 -0.013 0.000 1.193 201 A CA 2.011 54.040 52.037 -0.014 0.000 0.629 201 A CB -0.676 18.316 19.000 -0.014 0.000 0.826 201 A HN 0.461 nan 8.150 nan 0.000 0.447 202 E N -0.990 119.204 120.200 -0.010 0.000 2.208 202 E HA -0.109 4.240 4.350 -0.001 0.000 0.193 202 E C 1.920 178.515 176.600 -0.008 0.000 0.988 202 E CA 0.882 57.276 56.400 -0.009 0.000 0.828 202 E CB -0.178 29.518 29.700 -0.008 0.000 0.763 202 E HN 0.559 nan 8.360 nan 0.000 0.478 203 L N 0.833 122.051 121.223 -0.007 0.000 2.005 203 L HA -0.149 4.190 4.340 -0.001 0.000 0.207 203 L C 2.389 179.255 176.870 -0.006 0.000 1.072 203 L CA 1.453 56.290 54.840 -0.005 0.000 0.744 203 L CB -0.381 41.676 42.059 -0.004 0.000 0.895 203 L HN 0.088 nan 8.230 nan 0.000 0.433 204 V N -1.991 117.918 119.914 -0.009 0.000 2.667 204 V HA -0.005 4.114 4.120 -0.001 0.000 0.252 204 V C 1.183 177.270 176.094 -0.011 0.000 1.065 204 V CA 1.003 63.298 62.300 -0.010 0.000 1.083 204 V CB -1.465 30.349 31.823 -0.013 0.000 0.692 204 V HN 0.873 nan 8.190 nan 0.000 0.468 205 N N 0.700 119.393 118.700 -0.013 0.000 2.753 205 N HA -0.067 4.672 4.740 -0.001 0.000 0.252 205 N C 0.793 176.292 175.510 -0.019 0.000 1.071 205 N CA 1.365 54.407 53.050 -0.014 0.000 0.690 205 N CB -1.465 37.016 38.487 -0.010 0.000 0.906 205 N HN 1.780 nan 8.380 nan 0.000 0.552 206 G N -0.023 108.764 108.800 -0.022 0.000 2.155 206 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.257 206 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.257 206 G C -0.368 174.516 174.900 -0.027 0.000 0.983 206 G CA 0.379 45.462 45.100 -0.027 0.000 0.676 206 G HN 0.854 nan 8.290 nan 0.000 0.528 207 D N 0.179 120.566 120.400 -0.022 0.000 2.373 207 D HA 0.689 5.328 4.640 -0.001 0.000 0.227 207 D C 1.219 177.502 176.300 -0.029 0.000 1.091 207 D CA 0.266 54.254 54.000 -0.020 0.000 0.840 207 D CB 0.968 41.762 40.800 -0.010 0.000 1.060 207 D HN 0.276 nan 8.370 nan 0.000 0.502 208 A N 5.081 127.877 122.820 -0.040 0.000 1.930 208 A HA -0.061 4.258 4.320 -0.001 0.000 0.215 208 A C 2.119 179.672 177.584 -0.052 0.000 1.176 208 A CA 0.688 52.691 52.037 -0.057 0.000 0.632 208 A CB -0.179 18.769 19.000 -0.085 0.000 0.819 208 A HN 0.636 nan 8.150 nan 0.000 0.445 209 R N -0.530 119.945 120.500 -0.041 0.000 2.094 209 R HA -0.146 4.193 4.340 -0.001 0.000 0.239 209 R C 2.486 178.770 176.300 -0.027 0.000 1.137 209 R CA 1.657 57.737 56.100 -0.034 0.000 0.943 209 R CB -0.283 30.006 30.300 -0.019 0.000 0.850 209 R HN 0.378 nan 8.270 nan 0.000 0.433 210 R N -0.018 120.471 120.500 -0.019 0.000 2.091 210 R HA -0.129 4.210 4.340 -0.001 0.000 0.238 210 R C 2.142 178.431 176.300 -0.017 0.000 1.136 210 R CA 1.480 57.572 56.100 -0.013 0.000 0.959 210 R CB -0.450 29.845 30.300 -0.008 0.000 0.856 210 R HN 0.342 nan 8.270 nan 0.000 0.437 211 A N 1.101 123.906 122.820 -0.024 0.000 1.892 211 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 211 A C 2.310 179.877 177.584 -0.028 0.000 1.188 211 A CA 1.461 53.482 52.037 -0.026 0.000 0.631 211 A CB -0.641 18.338 19.000 -0.035 0.000 0.822 211 A HN 0.286 nan 8.150 nan 0.000 0.447 212 L N -0.456 120.742 121.223 -0.042 0.000 2.056 212 L HA -0.171 4.168 4.340 -0.001 0.000 0.207 212 L C 2.347 179.199 176.870 -0.029 0.000 1.078 212 L CA 1.095 55.904 54.840 -0.053 0.000 0.749 212 L CB -0.646 41.365 42.059 -0.081 0.000 0.901 212 L HN 0.345 nan 8.230 nan 0.000 0.433 213 N N -0.375 118.313 118.700 -0.020 0.000 2.069 213 N HA -0.156 4.583 4.740 -0.001 0.000 0.191 213 N C 1.838 177.353 175.510 0.008 0.000 1.031 213 N CA 1.966 55.014 53.050 -0.004 0.000 0.852 213 N CB -0.777 37.706 38.487 -0.006 0.000 1.018 213 N HN 0.274 nan 8.380 nan 0.000 0.423 214 T N 2.750 117.306 114.554 0.004 0.000 2.635 214 T HA -0.120 4.230 4.350 -0.001 0.000 0.267 214 T C 1.979 176.693 174.700 0.024 0.000 1.040 214 T CA 0.656 62.761 62.100 0.009 0.000 1.156 214 T CB -0.466 68.403 68.868 0.003 0.000 0.863 214 T HN 0.156 nan 8.240 nan 0.000 0.430 215 L N 0.776 122.015 121.223 0.027 0.000 2.012 215 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 215 L C 2.749 179.693 176.870 0.123 0.000 1.073 215 L CA 2.033 56.912 54.840 0.065 0.000 0.748 215 L CB -0.532 41.555 42.059 0.048 0.000 0.891 215 L HN 0.455 nan 8.230 nan 0.000 0.431 216 E N -0.322 119.943 120.200 0.108 0.000 2.077 216 E HA -0.269 4.080 4.350 -0.001 0.000 0.193 216 E C 2.311 178.967 176.600 0.092 0.000 0.989 216 E CA 1.344 57.839 56.400 0.158 0.000 0.800 216 E CB -0.073 29.687 29.700 0.100 0.000 0.746 216 E HN 0.469 nan 8.360 nan 0.000 0.452 217 M N -0.109 119.520 119.600 0.049 0.000 2.108 217 M HA -0.204 4.276 4.480 -0.001 0.000 0.261 217 M C 2.470 178.779 176.300 0.013 0.000 1.066 217 M CA 1.531 56.845 55.300 0.023 0.000 1.107 217 M CB -0.249 32.358 32.600 0.012 0.000 1.356 217 M HN 0.274 nan 8.290 nan 0.000 0.406 218 M N -0.347 119.265 119.600 0.021 0.000 2.108 218 M HA -0.195 4.284 4.480 -0.001 0.000 0.261 218 M C 2.407 178.698 176.300 -0.014 0.000 1.066 218 M CA 1.844 57.148 55.300 0.007 0.000 1.107 218 M CB -0.631 31.979 32.600 0.016 0.000 1.356 218 M HN 0.371 nan 8.290 nan 0.000 0.406 219 A N 0.133 122.945 122.820 -0.014 0.000 1.930 219 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 219 A C 1.684 179.206 177.584 -0.103 0.000 1.175 219 A CA 1.778 53.752 52.037 -0.105 0.000 0.627 219 A CB -0.572 18.281 19.000 -0.245 0.000 0.815 219 A HN 0.382 nan 8.150 nan 0.000 0.443 220 D N -1.086 119.280 120.400 -0.056 0.000 2.224 220 D HA -0.058 4.581 4.640 -0.001 0.000 0.205 220 D C 1.823 178.097 176.300 -0.043 0.000 0.965 220 D CA 1.053 55.025 54.000 -0.048 0.000 0.852 220 D CB -0.152 40.638 40.800 -0.017 0.000 0.947 220 D HN 0.480 nan 8.370 nan 0.000 0.494 221 M N 0.305 119.883 119.600 -0.037 0.000 2.357 221 M HA 0.108 4.587 4.480 -0.001 0.000 0.266 221 M C 0.695 176.974 176.300 -0.035 0.000 1.095 221 M CA 0.243 55.524 55.300 -0.032 0.000 1.156 221 M CB 0.297 32.883 32.600 -0.024 0.000 1.365 221 M HN -0.181 nan 8.290 nan 0.000 0.447 222 A N 1.595 124.390 122.820 -0.042 0.000 2.498 222 A HA 0.059 4.378 4.320 -0.001 0.000 0.239 222 A C -0.172 177.387 177.584 -0.042 0.000 1.068 222 A CA 0.082 52.094 52.037 -0.040 0.000 0.766 222 A CB -0.047 18.924 19.000 -0.048 0.000 1.003 222 A HN 0.454 nan 8.150 nan 0.000 0.497 223 E N 0.606 120.787 120.200 -0.032 0.000 2.349 223 E HA 0.351 4.700 4.350 -0.001 0.000 0.265 223 E C -0.816 175.763 176.600 -0.034 0.000 1.064 223 E CA -0.494 55.889 56.400 -0.029 0.000 0.886 223 E CB 1.271 30.959 29.700 -0.020 0.000 1.036 223 E HN 0.394 nan 8.360 nan 0.000 0.413 224 V N 3.864 123.758 119.914 -0.034 0.000 2.406 224 V HA 0.014 4.133 4.120 -0.001 0.000 0.272 224 V C 0.060 176.138 176.094 -0.026 0.000 1.043 224 V CA -0.492 61.786 62.300 -0.037 0.000 0.915 224 V CB 0.878 32.677 31.823 -0.040 0.000 0.988 224 V HN 0.682 nan 8.190 nan 0.000 0.466 225 D N 3.037 123.421 120.400 -0.026 0.000 2.398 225 D HA 0.065 4.704 4.640 -0.001 0.000 0.247 225 D C 0.755 177.045 176.300 -0.017 0.000 1.227 225 D CA -0.642 53.346 54.000 -0.019 0.000 0.980 225 D CB 0.550 41.340 40.800 -0.017 0.000 1.106 225 D HN 0.348 nan 8.370 nan 0.000 0.493 226 D N -1.088 119.305 120.400 -0.013 0.000 2.280 226 D HA -0.166 4.473 4.640 -0.001 0.000 0.206 226 D C 1.588 177.880 176.300 -0.013 0.000 0.988 226 D CA 1.714 55.707 54.000 -0.011 0.000 0.886 226 D CB -0.299 40.496 40.800 -0.008 0.000 0.914 226 D HN 0.479 nan 8.370 nan 0.000 0.473 227 S N -1.682 114.009 115.700 -0.015 0.000 2.535 227 S HA 0.319 4.789 4.470 -0.001 0.000 0.214 227 S C 1.645 176.233 174.600 -0.021 0.000 0.980 227 S CA 0.563 58.754 58.200 -0.016 0.000 0.907 227 S CB 0.771 63.963 63.200 -0.014 0.000 0.790 227 S HN 0.283 nan 8.310 nan 0.000 0.510 228 G N 0.781 109.567 108.800 -0.025 0.000 2.144 228 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.218 228 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.218 228 G C -0.163 174.712 174.900 -0.041 0.000 0.988 228 G CA -0.159 44.921 45.100 -0.033 0.000 0.659 228 G HN 0.535 nan 8.290 nan 0.000 0.522 229 K N 0.264 120.643 120.400 -0.036 0.000 2.172 229 K HA 0.564 4.883 4.320 -0.001 0.000 0.276 229 K C 0.313 176.886 176.600 -0.045 0.000 1.013 229 K CA -0.588 55.676 56.287 -0.039 0.000 0.913 229 K CB 0.685 33.168 32.500 -0.028 0.000 1.055 229 K HN 0.177 nan 8.250 nan 0.000 0.461 230 R N 1.399 121.864 120.500 -0.058 0.000 2.346 230 R HA 0.320 4.659 4.340 -0.001 0.000 0.311 230 R C -0.919 175.354 176.300 -0.046 0.000 0.983 230 R CA -0.569 55.495 56.100 -0.060 0.000 0.880 230 R CB 1.466 31.712 30.300 -0.090 0.000 1.100 230 R HN 0.216 nan 8.270 nan 0.000 0.453 231 V N 5.166 125.060 119.914 -0.034 0.000 2.357 231 V HA 0.247 4.366 4.120 -0.001 0.000 0.284 231 V C 0.049 176.130 176.094 -0.021 0.000 1.018 231 V CA -0.705 61.582 62.300 -0.023 0.000 0.841 231 V CB 1.434 33.247 31.823 -0.017 0.000 0.991 231 V HN 0.638 nan 8.190 nan 0.000 0.437 232 L N 5.882 127.096 121.223 -0.015 0.000 2.395 232 L HA 0.308 4.647 4.340 -0.001 0.000 0.268 232 L C 0.675 177.541 176.870 -0.006 0.000 1.223 232 L CA -0.088 54.746 54.840 -0.010 0.000 1.093 232 L CB -0.431 41.629 42.059 0.001 0.000 1.349 232 L HN 0.604 nan 8.230 nan 0.000 0.427 233 K N 2.503 122.898 120.400 -0.008 0.000 2.258 233 K HA 0.148 4.467 4.320 -0.001 0.000 0.264 233 K C -1.423 175.174 176.600 -0.005 0.000 1.007 233 K CA -1.552 54.731 56.287 -0.007 0.000 0.941 233 K CB 0.724 33.219 32.500 -0.008 0.000 0.966 233 K HN 0.040 nan 8.250 nan 0.000 0.480 234 P HA -0.188 nan 4.420 nan 0.000 0.215 234 P C 0.457 177.755 177.300 -0.004 0.000 1.153 234 P CA 1.314 64.412 63.100 -0.003 0.000 0.853 234 P CB 0.260 31.958 31.700 -0.003 0.000 0.788 235 E N -0.364 119.833 120.200 -0.004 0.000 2.065 235 E HA -0.194 4.155 4.350 -0.001 0.000 0.201 235 E C 1.966 178.563 176.600 -0.005 0.000 1.016 235 E CA 0.923 57.321 56.400 -0.005 0.000 0.818 235 E CB -1.369 28.327 29.700 -0.006 0.000 0.749 235 E HN 0.095 nan 8.360 nan 0.000 0.453 236 L N 0.531 121.751 121.223 -0.006 0.000 2.127 236 L HA -0.141 4.198 4.340 -0.001 0.000 0.211 236 L C 2.029 178.896 176.870 -0.005 0.000 1.089 236 L CA 1.421 56.257 54.840 -0.007 0.000 0.757 236 L CB -0.510 41.544 42.059 -0.009 0.000 0.899 236 L HN 0.293 nan 8.230 nan 0.000 0.434 237 L N -0.234 120.987 121.223 -0.003 0.000 2.023 237 L HA -0.193 4.146 4.340 -0.001 0.000 0.205 237 L C 2.661 179.530 176.870 -0.002 0.000 1.073 237 L CA 2.168 57.007 54.840 -0.002 0.000 0.745 237 L CB -0.750 41.309 42.059 -0.001 0.000 0.900 237 L HN 0.426 nan 8.230 nan 0.000 0.435 238 T N -2.647 111.905 114.554 -0.002 0.000 2.720 238 T HA -0.259 4.090 4.350 -0.001 0.000 0.268 238 T C 1.573 176.271 174.700 -0.002 0.000 1.037 238 T CA 1.651 63.750 62.100 -0.002 0.000 1.144 238 T CB -0.485 68.382 68.868 -0.002 0.000 0.864 238 T HN 0.414 nan 8.240 nan 0.000 0.444 239 E N 0.643 120.841 120.200 -0.003 0.000 2.187 239 E HA -0.112 4.237 4.350 -0.001 0.000 0.199 239 E C 2.075 178.673 176.600 -0.003 0.000 1.004 239 E CA 1.600 57.998 56.400 -0.004 0.000 0.813 239 E CB -0.372 29.325 29.700 -0.005 0.000 0.736 239 E HN 0.648 nan 8.360 nan 0.000 0.468 240 I N 0.360 120.928 120.570 -0.003 0.000 2.584 240 I HA -0.070 4.099 4.170 -0.001 0.000 0.255 240 I C 1.284 177.400 176.117 -0.001 0.000 1.145 240 I CA 0.039 61.338 61.300 -0.003 0.000 1.462 240 I CB 0.052 38.050 38.000 -0.002 0.000 1.102 240 I HN -0.052 nan 8.210 nan 0.000 0.433 241 A N 1.780 124.600 122.820 -0.000 0.000 3.048 241 A HA 0.550 4.869 4.320 -0.001 0.000 0.264 241 A C 0.516 178.101 177.584 0.001 0.000 1.796 241 A CA 0.413 52.451 52.037 0.001 0.000 1.445 241 A CB -1.256 17.745 19.000 0.001 0.000 1.074 241 A HN 0.427 nan 8.150 nan 0.000 0.621 252 G N 0.382 109.148 108.800 -0.058 0.000 3.259 252 G HA2 0.137 4.096 3.960 -0.001 0.000 0.178 252 G HA3 0.137 4.096 3.960 -0.001 0.000 0.178 252 G C 0.067 175.080 174.900 0.188 0.000 1.129 252 G CA -0.271 44.904 45.100 0.124 0.000 0.816 252 G HN 0.230 nan 8.290 nan 0.000 0.634 253 D N 0.014 120.525 120.400 0.187 0.000 2.133 253 D HA -0.087 4.552 4.640 -0.001 0.000 0.195 253 D C 2.541 178.913 176.300 0.120 0.000 0.997 253 D CA 0.931 55.041 54.000 0.185 0.000 0.840 253 D CB -0.019 40.848 40.800 0.112 0.000 0.947 253 D HN 0.297 nan 8.370 nan 0.000 0.452 254 R N -0.610 119.932 120.500 0.071 0.000 2.096 254 R HA -0.092 4.247 4.340 -0.001 0.000 0.235 254 R C 2.289 178.590 176.300 0.001 0.000 1.127 254 R CA 0.758 56.879 56.100 0.035 0.000 0.968 254 R CB -0.476 29.847 30.300 0.038 0.000 0.861 254 R HN 0.226 nan 8.270 nan 0.000 0.440 255 F N 0.609 120.453 119.950 -0.177 0.000 2.102 255 F HA -0.230 4.297 4.527 -0.001 0.000 0.298 255 F C 1.652 177.279 175.800 -0.288 0.000 1.105 255 F CA 1.390 59.206 58.000 -0.306 0.000 1.239 255 F CB -0.275 38.423 39.000 -0.503 0.000 0.991 255 F HN -0.099 nan 8.300 nan 0.000 0.474 256 Y N 0.733 120.988 120.300 -0.075 0.000 2.242 256 Y HA -0.174 4.375 4.550 -0.002 0.000 0.291 256 Y C 2.385 178.164 175.900 -0.201 0.000 1.137 256 Y CA 1.392 59.397 58.100 -0.159 0.000 1.181 256 Y CB -1.130 37.349 38.460 0.032 0.000 0.989 256 Y HN 0.079 nan 8.280 nan 0.000 0.527 257 D N -0.037 120.346 120.400 -0.027 0.000 2.149 257 D HA -0.151 4.488 4.640 -0.001 0.000 0.198 257 D C 2.218 178.355 176.300 -0.271 0.000 0.990 257 D CA 1.083 55.011 54.000 -0.121 0.000 0.839 257 D CB -0.357 40.386 40.800 -0.094 0.000 0.948 257 D HN 0.302 nan 8.370 nan 0.000 0.460 258 L N 0.351 121.397 121.223 -0.296 0.000 2.056 258 L HA -0.140 4.199 4.340 -0.001 0.000 0.207 258 L C 2.364 179.044 176.870 -0.316 0.000 1.078 258 L CA 0.504 55.142 54.840 -0.338 0.000 0.749 258 L CB -0.232 41.700 42.059 -0.213 0.000 0.901 258 L HN 0.045 nan 8.230 nan 0.000 0.433 259 I N -0.466 119.897 120.570 -0.345 0.000 2.226 259 I HA -0.291 3.878 4.170 -0.001 0.000 0.245 259 I C 2.834 178.903 176.117 -0.079 0.000 1.100 259 I CA 1.576 62.757 61.300 -0.198 0.000 1.374 259 I CB -1.179 36.715 38.000 -0.178 0.000 1.057 259 I HN 0.264 nan 8.210 nan 0.000 0.413 260 S N 0.813 116.447 115.700 -0.110 0.000 2.368 260 S HA -0.161 4.308 4.470 -0.001 0.000 0.225 260 S C 2.271 176.766 174.600 -0.175 0.000 1.030 260 S CA 1.557 59.697 58.200 -0.100 0.000 0.999 260 S CB -0.185 62.949 63.200 -0.110 0.000 0.844 260 S HN 0.465 nan 8.310 nan 0.000 0.459 261 A N 1.478 124.067 122.820 -0.385 0.000 1.908 261 A HA -0.035 4.284 4.320 -0.001 0.000 0.218 261 A C 2.183 179.559 177.584 -0.347 0.000 1.181 261 A CA 1.775 53.421 52.037 -0.651 0.000 0.627 261 A CB -0.971 17.012 19.000 -1.694 0.000 0.818 261 A HN 0.595 nan 8.150 nan 0.000 0.445 262 L N -0.675 120.452 121.223 -0.160 0.000 2.017 262 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 262 L C 2.292 179.240 176.870 0.130 0.000 1.073 262 L CA 2.843 57.757 54.840 0.123 0.000 0.745 262 L CB -1.125 41.016 42.059 0.138 0.000 0.894 262 L HN 0.641 nan 8.230 nan 0.000 0.432 263 H N -0.553 118.509 119.070 -0.014 0.000 2.321 263 H HA -0.161 4.394 4.556 -0.002 0.000 0.300 263 H C 2.066 177.390 175.328 -0.007 0.000 1.087 263 H CA 1.850 57.893 56.048 -0.008 0.000 1.319 263 H CB 0.188 29.937 29.762 -0.023 0.000 1.379 263 H HN 0.339 nan 8.280 nan 0.000 0.501 264 K N -0.080 120.404 120.400 0.140 0.000 2.148 264 K HA -0.061 4.258 4.320 -0.001 0.000 0.204 264 K C 2.396 179.056 176.600 0.101 0.000 1.050 264 K CA 1.205 57.531 56.287 0.064 0.000 0.942 264 K CB 0.148 32.637 32.500 -0.020 0.000 0.724 264 K HN 0.159 nan 8.250 nan 0.000 0.446 265 S N 0.832 116.614 115.700 0.136 0.000 2.368 265 S HA -0.101 4.369 4.470 -0.001 0.000 0.224 265 S C 2.165 176.845 174.600 0.132 0.000 1.029 265 S CA 1.099 59.402 58.200 0.173 0.000 0.988 265 S CB -0.202 63.176 63.200 0.297 0.000 0.838 265 S HN 0.033 nan 8.310 nan 0.000 0.462 266 V N 2.009 121.997 119.914 0.123 0.000 2.295 266 V HA -0.177 3.942 4.120 -0.001 0.000 0.246 266 V C 2.482 178.623 176.094 0.079 0.000 1.049 266 V CA 2.015 64.362 62.300 0.078 0.000 1.024 266 V CB -0.637 31.203 31.823 0.028 0.000 0.648 266 V HN 0.369 nan 8.190 nan 0.000 0.447 267 R N 0.796 121.368 120.500 0.120 0.000 2.105 267 R HA -0.138 4.202 4.340 -0.001 0.000 0.239 267 R C 1.956 178.294 176.300 0.064 0.000 1.135 267 R CA 1.738 57.898 56.100 0.100 0.000 0.967 267 R CB -0.629 29.740 30.300 0.116 0.000 0.861 267 R HN 0.533 nan 8.270 nan 0.000 0.442 268 G N -1.314 107.526 108.800 0.068 0.000 3.181 268 G HA2 0.009 3.968 3.960 -0.001 0.000 0.219 268 G HA3 0.009 3.968 3.960 -0.001 0.000 0.219 268 G C -0.032 174.897 174.900 0.048 0.000 1.182 268 G CA 0.323 45.455 45.100 0.054 0.000 0.791 268 G HN 0.277 nan 8.290 nan 0.000 0.537 269 S N -1.482 114.244 115.700 0.044 0.000 3.581 269 S HA -0.194 4.275 4.470 -0.001 0.000 0.354 269 S C 0.750 175.372 174.600 0.037 0.000 1.059 269 S CA 0.444 58.662 58.200 0.030 0.000 1.060 269 S CB -1.658 61.550 63.200 0.014 0.000 0.908 269 S HN 1.356 nan 8.310 nan 0.000 0.475 270 A N 0.956 123.811 122.820 0.059 0.000 2.690 270 A HA 0.636 4.955 4.320 -0.001 0.000 0.342 270 A C -0.582 177.046 177.584 0.074 0.000 1.410 270 A CA -1.559 50.518 52.037 0.066 0.000 0.958 270 A CB 0.477 19.531 19.000 0.090 0.000 1.153 270 A HN 0.264 nan 8.150 nan 0.000 0.497 271 P HA -0.152 nan 4.420 nan 0.000 0.218 271 P C 0.518 177.857 177.300 0.064 0.000 1.149 271 P CA 1.060 64.192 63.100 0.054 0.000 0.817 271 P CB 0.368 32.088 31.700 0.034 0.000 0.785 272 D N 0.423 120.852 120.400 0.049 0.000 2.084 272 D HA -0.093 4.546 4.640 -0.001 0.000 0.196 272 D C 2.139 178.465 176.300 0.044 0.000 0.985 272 D CA 1.596 55.618 54.000 0.036 0.000 0.826 272 D CB -0.556 40.249 40.800 0.008 0.000 0.978 272 D HN 0.087 nan 8.370 nan 0.000 0.456 273 A N 1.425 124.275 122.820 0.050 0.000 1.933 273 A HA -0.047 4.272 4.320 -0.001 0.000 0.218 273 A C 2.336 180.008 177.584 0.147 0.000 1.175 273 A CA 2.050 54.115 52.037 0.048 0.000 0.628 273 A CB -0.605 18.480 19.000 0.141 0.000 0.814 273 A HN 0.241 nan 8.150 nan 0.000 0.444 274 A N 0.019 122.960 122.820 0.202 0.000 1.865 274 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 274 A C 2.170 179.883 177.584 0.214 0.000 1.191 274 A CA 1.657 53.836 52.037 0.236 0.000 0.623 274 A CB -0.739 18.352 19.000 0.151 0.000 0.826 274 A HN 0.480 nan 8.150 nan 0.000 0.444 275 L N -2.137 119.183 121.223 0.162 0.000 2.079 275 L HA -0.217 4.122 4.340 -0.001 0.000 0.210 275 L C 2.606 179.557 176.870 0.135 0.000 1.081 275 L CA 1.857 56.811 54.840 0.189 0.000 0.752 275 L CB -0.642 41.501 42.059 0.140 0.000 0.896 275 L HN 0.630 nan 8.230 nan 0.000 0.433 276 Y N -0.292 119.958 120.300 -0.082 0.000 2.097 276 Y HA -0.287 4.263 4.550 -0.001 0.000 0.282 276 Y C 2.168 177.946 175.900 -0.204 0.000 1.152 276 Y CA 1.504 59.456 58.100 -0.246 0.000 1.136 276 Y CB -0.589 37.593 38.460 -0.464 0.000 0.975 276 Y HN 0.066 nan 8.280 nan 0.000 0.498 277 W N -1.537 119.727 121.300 -0.061 0.000 2.388 277 W HA -0.221 4.440 4.660 0.002 0.000 0.294 277 W C 2.357 178.822 176.519 -0.090 0.000 1.212 277 W CA 1.074 58.327 57.345 -0.152 0.000 1.271 277 W CB -0.897 28.564 29.460 0.002 0.000 1.126 277 W HN 0.174 nan 8.180 nan 0.000 0.535 278 Y N 1.548 121.897 120.300 0.081 0.000 2.128 278 Y HA -0.262 4.286 4.550 -0.003 0.000 0.284 278 Y C 2.300 178.179 175.900 -0.036 0.000 1.154 278 Y CA 1.836 59.951 58.100 0.026 0.000 1.149 278 Y CB -1.126 37.355 38.460 0.035 0.000 0.976 278 Y HN -0.085 nan 8.280 nan 0.000 0.505 279 A N 0.751 123.439 122.820 -0.220 0.000 1.933 279 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 279 A C 2.324 179.731 177.584 -0.296 0.000 1.175 279 A CA 1.542 53.380 52.037 -0.331 0.000 0.628 279 A CB -0.509 18.362 19.000 -0.215 0.000 0.814 279 A HN 0.401 nan 8.150 nan 0.000 0.444 280 R N -0.409 119.893 120.500 -0.329 0.000 2.092 280 R HA -0.037 4.302 4.340 -0.001 0.000 0.231 280 R C 1.955 178.186 176.300 -0.114 0.000 1.119 280 R CA 1.338 57.289 56.100 -0.248 0.000 0.970 280 R CB -0.725 29.409 30.300 -0.276 0.000 0.864 280 R HN 0.668 nan 8.270 nan 0.000 0.440 281 I N 0.480 121.000 120.570 -0.082 0.000 2.133 281 I HA -0.260 3.909 4.170 -0.001 0.000 0.238 281 I C 2.399 178.485 176.117 -0.051 0.000 1.074 281 I CA 1.170 62.449 61.300 -0.035 0.000 1.342 281 I CB -0.369 37.636 38.000 0.008 0.000 1.053 281 I HN 0.008 nan 8.210 nan 0.000 0.404 282 I N 0.855 121.332 120.570 -0.155 0.000 2.087 282 I HA -0.386 3.783 4.170 -0.001 0.000 0.240 282 I C 2.806 178.863 176.117 -0.101 0.000 1.054 282 I CA 2.443 63.645 61.300 -0.163 0.000 1.311 282 I CB -0.778 37.027 38.000 -0.326 0.000 1.024 282 I HN 0.453 nan 8.210 nan 0.000 0.402 283 T N -1.095 113.389 114.554 -0.118 0.000 2.995 283 T HA 0.054 4.403 4.350 -0.001 0.000 0.269 283 T C 1.638 176.310 174.700 -0.046 0.000 1.091 283 T CA 0.730 62.783 62.100 -0.078 0.000 1.128 283 T CB -0.228 68.590 68.868 -0.083 0.000 0.891 283 T HN 0.342 nan 8.240 nan 0.000 0.492 284 A N 0.636 123.434 122.820 -0.037 0.000 2.252 284 A HA 0.571 4.890 4.320 -0.001 0.000 0.207 284 A C 1.903 179.481 177.584 -0.010 0.000 1.194 284 A CA 0.475 52.505 52.037 -0.012 0.000 0.809 284 A CB -1.324 17.680 19.000 0.008 0.000 0.814 284 A HN 1.441 nan 8.150 nan 0.000 0.482 285 G N -1.817 106.973 108.800 -0.017 0.000 2.132 285 G HA2 -0.034 3.926 3.960 -0.001 0.000 0.234 285 G HA3 -0.034 3.926 3.960 -0.001 0.000 0.234 285 G C 0.646 175.535 174.900 -0.019 0.000 0.989 285 G CA 0.171 45.259 45.100 -0.019 0.000 0.676 285 G HN 1.393 nan 8.290 nan 0.000 0.522 286 G N -0.395 108.417 108.800 0.020 0.000 2.483 286 G HA2 0.434 4.393 3.960 -0.001 0.000 0.248 286 G HA3 0.434 4.393 3.960 -0.001 0.000 0.248 286 G C -0.192 174.739 174.900 0.051 0.000 1.248 286 G CA 0.350 45.493 45.100 0.071 0.000 0.838 286 G HN 0.272 nan 8.290 nan 0.000 0.566 287 D N 1.847 122.274 120.400 0.046 0.000 2.339 287 D HA 0.185 4.824 4.640 -0.001 0.000 0.256 287 D C -1.184 175.138 176.300 0.038 0.000 1.214 287 D CA -2.047 51.978 54.000 0.041 0.000 0.877 287 D CB 1.709 42.535 40.800 0.044 0.000 1.111 287 D HN -0.005 nan 8.370 nan 0.000 0.478 288 P HA -0.062 nan 4.420 nan 0.000 0.220 288 P C 1.718 178.792 177.300 -0.378 0.000 1.148 288 P CA 0.608 63.645 63.100 -0.105 0.000 0.803 288 P CB 0.290 31.930 31.700 -0.100 0.000 0.782 289 L N -2.314 118.550 121.223 -0.598 0.000 2.131 289 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 289 L C 2.525 179.194 176.870 -0.335 0.000 1.092 289 L CA 1.455 55.846 54.840 -0.748 0.000 0.759 289 L CB -0.879 40.696 42.059 -0.807 0.000 0.903 289 L HN -0.023 nan 8.230 nan 0.000 0.435 290 Y N 0.248 120.443 120.300 -0.175 0.000 2.165 290 Y HA -0.275 4.274 4.550 -0.002 0.000 0.286 290 Y C 2.409 178.308 175.900 -0.001 0.000 1.155 290 Y CA 1.691 59.791 58.100 0.001 0.000 1.164 290 Y CB 0.006 38.546 38.460 0.134 0.000 0.978 290 Y HN -0.138 nan 8.280 nan 0.000 0.513 291 V N 0.115 120.150 119.914 0.201 0.000 2.358 291 V HA -0.304 3.815 4.120 -0.001 0.000 0.246 291 V C 2.630 178.693 176.094 -0.052 0.000 1.047 291 V CA 1.626 63.984 62.300 0.097 0.000 1.035 291 V CB -1.480 30.405 31.823 0.104 0.000 0.658 291 V HN 0.560 nan 8.190 nan 0.000 0.452 292 A N -0.023 122.706 122.820 -0.152 0.000 1.940 292 A HA -0.248 4.071 4.320 -0.001 0.000 0.219 292 A C 2.386 180.048 177.584 0.129 0.000 1.176 292 A CA 1.897 53.882 52.037 -0.087 0.000 0.631 292 A CB -0.509 18.312 19.000 -0.297 0.000 0.814 292 A HN 0.506 nan 8.150 nan 0.000 0.446 293 R N -0.953 119.619 120.500 0.119 0.000 2.083 293 R HA -0.119 4.220 4.340 -0.001 0.000 0.237 293 R C 2.341 178.647 176.300 0.010 0.000 1.137 293 R CA 1.419 57.612 56.100 0.156 0.000 0.951 293 R CB -0.274 30.052 30.300 0.042 0.000 0.851 293 R HN 0.347 nan 8.270 nan 0.000 0.434 294 R N 0.334 120.804 120.500 -0.050 0.000 2.096 294 R HA -0.091 4.248 4.340 -0.001 0.000 0.235 294 R C 2.308 178.544 176.300 -0.106 0.000 1.127 294 R CA 1.070 57.128 56.100 -0.069 0.000 0.968 294 R CB -1.417 28.861 30.300 -0.037 0.000 0.861 294 R HN 0.314 nan 8.270 nan 0.000 0.440 295 C N 0.925 120.181 119.300 -0.074 0.000 2.413 295 C HA -0.043 4.416 4.460 -0.001 0.000 0.276 295 C C 2.869 177.833 174.990 -0.043 0.000 1.248 295 C CA 0.544 59.518 59.018 -0.075 0.000 1.742 295 C CB -1.102 26.605 27.740 -0.054 0.000 2.017 295 C HN 0.391 nan 8.230 nan 0.000 0.481 296 L N 0.873 122.094 121.223 -0.003 0.000 2.083 296 L HA -0.144 4.195 4.340 -0.001 0.000 0.209 296 L C 2.830 179.686 176.870 -0.023 0.000 1.083 296 L CA 1.556 56.389 54.840 -0.011 0.000 0.752 296 L CB -0.724 41.328 42.059 -0.011 0.000 0.899 296 L HN 0.352 nan 8.230 nan 0.000 0.433 297 A N 0.245 123.048 122.820 -0.028 0.000 1.897 297 A HA -0.105 4.214 4.320 -0.001 0.000 0.215 297 A C 2.202 179.769 177.584 -0.027 0.000 1.181 297 A CA 1.133 53.165 52.037 -0.009 0.000 0.620 297 A CB -0.514 18.495 19.000 0.014 0.000 0.821 297 A HN 0.317 nan 8.150 nan 0.000 0.443 298 I N 0.003 120.505 120.570 -0.114 0.000 2.226 298 I HA -0.280 3.889 4.170 -0.001 0.000 0.245 298 I C 2.914 179.009 176.117 -0.037 0.000 1.100 298 I CA 1.025 62.238 61.300 -0.146 0.000 1.374 298 I CB -0.293 37.547 38.000 -0.267 0.000 1.057 298 I HN 0.341 nan 8.210 nan 0.000 0.413 299 A N 0.469 123.277 122.820 -0.020 0.000 1.978 299 A HA -0.236 4.083 4.320 -0.001 0.000 0.220 299 A C 2.458 180.060 177.584 0.028 0.000 1.170 299 A CA 2.392 54.438 52.037 0.015 0.000 0.636 299 A CB -0.618 18.388 19.000 0.009 0.000 0.810 299 A HN 0.555 nan 8.150 nan 0.000 0.448 300 S N -1.078 114.638 115.700 0.026 0.000 2.475 300 S HA -0.014 4.455 4.470 -0.001 0.000 0.224 300 S C 1.823 176.479 174.600 0.094 0.000 1.042 300 S CA 0.807 59.035 58.200 0.046 0.000 0.935 300 S CB -0.257 62.958 63.200 0.024 0.000 0.801 300 S HN 0.692 nan 8.310 nan 0.000 0.509 301 E N 1.228 121.476 120.200 0.080 0.000 2.072 301 E HA -0.141 4.208 4.350 -0.001 0.000 0.190 301 E C 0.914 177.529 176.600 0.026 0.000 0.982 301 E CA 1.474 57.903 56.400 0.048 0.000 0.803 301 E CB -0.037 29.623 29.700 -0.065 0.000 0.755 301 E HN 0.562 nan 8.360 nan 0.000 0.453 302 D N -0.585 119.838 120.400 0.039 0.000 2.454 302 D HA 0.050 4.689 4.640 -0.001 0.000 0.214 302 D C 1.617 177.953 176.300 0.060 0.000 1.088 302 D CA 0.242 54.270 54.000 0.047 0.000 0.855 302 D CB 1.312 42.150 40.800 0.062 0.000 1.025 302 D HN 0.128 nan 8.370 nan 0.000 0.502 303 V N 0.265 120.217 119.914 0.063 0.000 2.721 303 V HA 0.258 4.377 4.120 -0.001 0.000 0.236 303 V C 1.685 177.830 176.094 0.086 0.000 1.116 303 V CA 0.927 63.269 62.300 0.070 0.000 1.148 303 V CB -0.076 31.791 31.823 0.072 0.000 0.886 303 V HN 0.309 nan 8.190 nan 0.000 0.490 304 G N 1.404 110.254 108.800 0.083 0.000 2.596 304 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.295 304 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.295 304 G C 0.384 175.333 174.900 0.081 0.000 1.240 304 G CA 0.640 45.792 45.100 0.088 0.000 0.985 304 G HN 0.416 nan 8.290 nan 0.000 0.555 305 N N 1.622 120.384 118.700 0.104 0.000 2.322 305 N HA 0.353 5.092 4.740 -0.001 0.000 0.194 305 N C 2.033 177.607 175.510 0.107 0.000 1.126 305 N CA 1.208 54.315 53.050 0.096 0.000 0.845 305 N CB 0.098 38.641 38.487 0.093 0.000 0.976 305 N HN 0.836 nan 8.380 nan 0.000 0.475 306 A N 0.334 123.217 122.820 0.105 0.000 2.019 306 A HA -0.118 4.201 4.320 -0.001 0.000 0.219 306 A C 0.506 178.129 177.584 0.065 0.000 1.164 306 A CA 1.393 53.477 52.037 0.078 0.000 0.644 306 A CB -0.005 19.036 19.000 0.069 0.000 0.805 306 A HN 0.231 nan 8.150 nan 0.000 0.449 307 D N -3.104 117.340 120.400 0.074 0.000 2.445 307 D HA 0.304 4.943 4.640 -0.001 0.000 0.236 307 D C -2.507 173.845 176.300 0.087 0.000 1.315 307 D CA -1.256 52.794 54.000 0.084 0.000 0.924 307 D CB 0.960 41.819 40.800 0.098 0.000 1.447 307 D HN -0.109 nan 8.370 nan 0.000 0.532 308 P HA -0.056 nan 4.420 nan 0.000 0.222 308 P C 1.247 178.566 177.300 0.031 0.000 1.147 308 P CA 0.647 63.768 63.100 0.036 0.000 0.790 308 P CB 0.233 31.945 31.700 0.019 0.000 0.780 309 R N -0.486 120.045 120.500 0.051 0.000 2.237 309 R HA 0.008 4.348 4.340 -0.001 0.000 0.219 309 R C 2.093 178.388 176.300 -0.007 0.000 1.080 309 R CA 1.029 57.144 56.100 0.025 0.000 0.995 309 R CB -0.779 29.548 30.300 0.046 0.000 0.875 309 R HN 0.170 nan 8.270 nan 0.000 0.462 310 A N 1.298 124.172 122.820 0.091 0.000 1.908 310 A HA -0.240 4.080 4.320 -0.001 0.000 0.218 310 A C 2.118 179.688 177.584 -0.023 0.000 1.181 310 A CA 1.519 53.612 52.037 0.094 0.000 0.627 310 A CB -0.345 18.780 19.000 0.209 0.000 0.818 310 A HN 0.208 nan 8.150 nan 0.000 0.445 311 M N -0.227 119.364 119.600 -0.014 0.000 2.159 311 M HA -0.171 4.308 4.480 -0.001 0.000 0.263 311 M C 1.991 178.252 176.300 -0.064 0.000 1.063 311 M CA 1.919 57.197 55.300 -0.036 0.000 1.110 311 M CB -0.638 31.941 32.600 -0.036 0.000 1.374 311 M HN 0.528 nan 8.290 nan 0.000 0.411 312 Q N -1.322 118.432 119.800 -0.077 0.000 2.172 312 Q HA -0.067 4.272 4.340 -0.001 0.000 0.200 312 Q C 1.971 177.902 176.000 -0.115 0.000 0.964 312 Q CA 1.463 57.215 55.803 -0.085 0.000 0.855 312 Q CB -0.092 28.601 28.738 -0.074 0.000 0.918 312 Q HN 0.420 nan 8.270 nan 0.000 0.444 313 V N 0.868 120.664 119.914 -0.197 0.000 2.343 313 V HA -0.292 3.827 4.120 -0.001 0.000 0.247 313 V C 2.206 178.216 176.094 -0.140 0.000 1.051 313 V CA 1.923 64.061 62.300 -0.271 0.000 1.036 313 V CB -0.919 30.520 31.823 -0.639 0.000 0.654 313 V HN 0.396 nan 8.190 nan 0.000 0.451 314 A N -0.047 122.716 122.820 -0.095 0.000 1.897 314 A HA -0.097 4.222 4.320 -0.001 0.000 0.215 314 A C 2.163 179.766 177.584 0.031 0.000 1.181 314 A CA 1.399 53.424 52.037 -0.021 0.000 0.620 314 A CB -0.411 18.582 19.000 -0.012 0.000 0.821 314 A HN 0.379 nan 8.150 nan 0.000 0.443 315 I N 0.231 120.793 120.570 -0.013 0.000 2.127 315 I HA -0.275 3.894 4.170 -0.001 0.000 0.241 315 I C 2.968 179.116 176.117 0.052 0.000 1.075 315 I CA 1.652 62.943 61.300 -0.015 0.000 1.334 315 I CB -1.610 36.346 38.000 -0.073 0.000 1.040 315 I HN 0.367 nan 8.210 nan 0.000 0.405 316 A N 0.760 123.591 122.820 0.017 0.000 1.940 316 A HA -0.129 4.190 4.320 -0.001 0.000 0.219 316 A C 2.553 180.188 177.584 0.085 0.000 1.176 316 A CA 2.021 54.078 52.037 0.033 0.000 0.631 316 A CB -0.715 18.278 19.000 -0.012 0.000 0.814 316 A HN 0.452 nan 8.150 nan 0.000 0.446 317 A N -1.290 121.581 122.820 0.085 0.000 1.898 317 A HA -0.153 4.166 4.320 -0.001 0.000 0.216 317 A C 2.051 179.762 177.584 0.213 0.000 1.181 317 A CA 1.441 53.545 52.037 0.112 0.000 0.620 317 A CB -0.807 18.230 19.000 0.061 0.000 0.819 317 A HN 0.852 nan 8.150 nan 0.000 0.442 318 W N 1.580 122.894 121.300 0.023 0.000 2.355 318 W HA -0.145 4.514 4.660 -0.002 0.000 0.309 318 W C 1.090 177.676 176.519 0.111 0.000 1.206 318 W CA 2.015 59.388 57.345 0.047 0.000 1.284 318 W CB -0.609 28.844 29.460 -0.011 0.000 1.145 318 W HN 0.420 nan 8.180 nan 0.000 0.502 319 D N -0.230 120.428 120.400 0.430 0.000 2.117 319 D HA -0.186 4.453 4.640 -0.001 0.000 0.197 319 D C 2.350 178.780 176.300 0.217 0.000 0.987 319 D CA 1.763 55.939 54.000 0.292 0.000 0.829 319 D CB -1.077 39.810 40.800 0.145 0.000 0.961 319 D HN 0.162 nan 8.370 nan 0.000 0.460 320 C N 0.187 119.595 119.300 0.181 0.000 2.436 320 C HA -0.178 4.281 4.460 -0.001 0.000 0.277 320 C C 2.621 177.691 174.990 0.134 0.000 1.241 320 C CA 0.431 59.524 59.018 0.126 0.000 1.721 320 C CB -1.574 26.225 27.740 0.099 0.000 2.043 320 C HN 0.319 nan 8.230 nan 0.000 0.472 321 F N 1.611 121.576 119.950 0.025 0.000 2.120 321 F HA -0.165 4.361 4.527 -0.002 0.000 0.300 321 F C 2.409 178.199 175.800 -0.018 0.000 1.095 321 F CA 2.431 60.418 58.000 -0.023 0.000 1.249 321 F CB -0.659 38.280 39.000 -0.101 0.000 0.995 321 F HN 0.195 nan 8.300 nan 0.000 0.480 322 T N 0.032 114.741 114.554 0.259 0.000 2.929 322 T HA -0.132 4.218 4.350 -0.001 0.000 0.271 322 T C 1.737 176.462 174.700 0.040 0.000 1.085 322 T CA 1.278 63.492 62.100 0.190 0.000 1.125 322 T CB -0.217 68.838 68.868 0.311 0.000 0.874 322 T HN 0.303 nan 8.240 nan 0.000 0.494 323 R N -0.617 119.886 120.500 0.005 0.000 2.476 323 R HA 0.302 4.641 4.340 -0.001 0.000 0.276 323 R C 0.609 176.875 176.300 -0.058 0.000 0.941 323 R CA 0.107 56.201 56.100 -0.010 0.000 1.088 323 R CB 1.054 31.366 30.300 0.021 0.000 1.216 323 R HN 0.178 nan 8.270 nan 0.000 0.533 324 V N -0.895 118.946 119.914 -0.122 0.000 3.432 324 V HA 0.255 4.374 4.120 -0.001 0.000 0.290 324 V C 0.587 176.544 176.094 -0.229 0.000 1.591 324 V CA 0.275 62.494 62.300 -0.134 0.000 1.069 324 V CB 0.995 32.762 31.823 -0.093 0.000 0.892 324 V HN 0.517 nan 8.190 nan 0.000 0.436 325 G N 1.661 110.238 108.800 -0.372 0.000 2.698 325 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.233 325 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.233 325 G C -1.605 172.852 174.900 -0.739 0.000 1.352 325 G CA 0.069 44.845 45.100 -0.539 0.000 0.879 325 G HN 0.227 nan 8.290 nan 0.000 0.567 326 P HA -0.008 nan 4.420 nan 0.000 0.214 326 P C 2.460 179.680 177.300 -0.134 0.000 1.163 326 P CA 3.207 66.148 63.100 -0.264 0.000 0.883 326 P CB -0.369 31.279 31.700 -0.085 0.000 0.788 327 A N -0.021 122.719 122.820 -0.134 0.000 1.906 327 A HA -0.327 3.992 4.320 -0.001 0.000 0.222 327 A C 1.969 179.524 177.584 -0.048 0.000 1.282 327 A CA 2.650 54.635 52.037 -0.086 0.000 0.675 327 A CB -1.437 17.502 19.000 -0.102 0.000 0.838 327 A HN 0.312 nan 8.150 nan 0.000 0.469 328 E N -2.165 117.999 120.200 -0.060 0.000 2.514 328 E HA 0.178 4.528 4.350 -0.001 0.000 0.215 328 E C 1.938 178.552 176.600 0.024 0.000 0.946 328 E CA 0.281 56.673 56.400 -0.014 0.000 1.038 328 E CB 0.092 29.777 29.700 -0.025 0.000 1.069 328 E HN 0.567 nan 8.360 nan 0.000 0.503 329 G N 1.998 110.788 108.800 -0.017 0.000 2.459 329 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.217 329 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.217 329 G C 1.329 176.427 174.900 0.330 0.000 1.183 329 G CA 0.812 45.978 45.100 0.110 0.000 0.776 329 G HN 0.176 nan 8.290 nan 0.000 0.552 330 E N -0.261 120.132 120.200 0.320 0.000 2.097 330 E HA -0.191 4.158 4.350 -0.001 0.000 0.196 330 E C 2.516 179.296 176.600 0.302 0.000 1.000 330 E CA 0.920 57.527 56.400 0.345 0.000 0.804 330 E CB -0.148 29.680 29.700 0.213 0.000 0.740 330 E HN 0.389 nan 8.360 nan 0.000 0.454 331 R N 0.442 121.053 120.500 0.186 0.000 2.096 331 R HA -0.132 4.207 4.340 -0.001 0.000 0.235 331 R C 2.240 178.618 176.300 0.130 0.000 1.127 331 R CA 1.218 57.408 56.100 0.149 0.000 0.968 331 R CB -0.153 30.200 30.300 0.088 0.000 0.861 331 R HN 0.156 nan 8.270 nan 0.000 0.440 332 A N 0.962 123.856 122.820 0.123 0.000 1.902 332 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 332 A C 2.109 179.736 177.584 0.072 0.000 1.181 332 A CA 1.273 53.367 52.037 0.095 0.000 0.623 332 A CB -0.429 18.632 19.000 0.102 0.000 0.818 332 A HN 0.336 nan 8.150 nan 0.000 0.443 333 I N -0.095 120.525 120.570 0.084 0.000 2.226 333 I HA -0.290 3.879 4.170 -0.001 0.000 0.245 333 I C 2.942 178.966 176.117 -0.155 0.000 1.100 333 I CA 1.078 62.348 61.300 -0.052 0.000 1.374 333 I CB -0.333 37.603 38.000 -0.106 0.000 1.057 333 I HN 0.343 nan 8.210 nan 0.000 0.413 334 A N 0.098 122.904 122.820 -0.024 0.000 1.978 334 A HA -0.310 4.009 4.320 -0.001 0.000 0.220 334 A C 2.322 179.923 177.584 0.028 0.000 1.170 334 A CA 2.065 54.113 52.037 0.019 0.000 0.636 334 A CB -0.737 18.413 19.000 0.250 0.000 0.810 334 A HN 0.570 nan 8.150 nan 0.000 0.448 335 Q N -0.479 119.349 119.800 0.047 0.000 2.050 335 Q HA -0.106 4.233 4.340 -0.001 0.000 0.202 335 Q C 2.178 178.216 176.000 0.065 0.000 0.980 335 Q CA 1.702 57.541 55.803 0.060 0.000 0.840 335 Q CB -0.398 28.373 28.738 0.055 0.000 0.898 335 Q HN 0.578 nan 8.270 nan 0.000 0.424 336 A N 0.855 123.684 122.820 0.016 0.000 1.908 336 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 336 A C 2.030 179.638 177.584 0.039 0.000 1.181 336 A CA 1.563 53.607 52.037 0.011 0.000 0.627 336 A CB -0.792 18.186 19.000 -0.036 0.000 0.818 336 A HN 0.517 nan 8.150 nan 0.000 0.445 337 I N -0.556 119.989 120.570 -0.041 0.000 2.163 337 I HA -0.251 3.918 4.170 -0.001 0.000 0.243 337 I C 2.364 178.501 176.117 0.033 0.000 1.085 337 I CA 1.414 62.688 61.300 -0.045 0.000 1.347 337 I CB -0.280 37.634 38.000 -0.142 0.000 1.044 337 I HN 0.180 nan 8.210 nan 0.000 0.408 338 V N -0.221 119.728 119.914 0.058 0.000 2.358 338 V HA -0.312 3.807 4.120 -0.001 0.000 0.246 338 V C 2.221 178.360 176.094 0.076 0.000 1.047 338 V CA 1.812 64.151 62.300 0.065 0.000 1.035 338 V CB -0.809 31.055 31.823 0.068 0.000 0.658 338 V HN 0.396 nan 8.190 nan 0.000 0.452 339 Y N 0.608 120.907 120.300 -0.001 0.000 2.081 339 Y HA -0.297 4.252 4.550 -0.002 0.000 0.280 339 Y C 2.244 178.143 175.900 -0.002 0.000 1.163 339 Y CA 1.990 60.090 58.100 0.000 0.000 1.135 339 Y CB -0.214 38.245 38.460 -0.001 0.000 0.970 339 Y HN 0.140 nan 8.280 nan 0.000 0.498 340 L N -0.590 120.755 121.223 0.204 0.000 2.056 340 L HA -0.205 4.134 4.340 -0.001 0.000 0.207 340 L C 2.827 179.703 176.870 0.010 0.000 1.078 340 L CA 1.041 55.949 54.840 0.114 0.000 0.749 340 L CB -1.030 41.083 42.059 0.090 0.000 0.901 340 L HN 0.332 nan 8.230 nan 0.000 0.433 341 A N -0.715 122.113 122.820 0.013 0.000 1.892 341 A HA -0.279 4.040 4.320 -0.001 0.000 0.218 341 A C 2.292 179.858 177.584 -0.030 0.000 1.188 341 A CA 2.219 54.261 52.037 0.007 0.000 0.631 341 A CB -1.277 17.739 19.000 0.027 0.000 0.822 341 A HN 0.579 nan 8.150 nan 0.000 0.447 342 C N -0.914 118.339 119.300 -0.078 0.000 2.481 342 C HA 0.478 4.937 4.460 -0.001 0.000 0.275 342 C C 1.714 176.606 174.990 -0.163 0.000 1.419 342 C CA -0.548 58.400 59.018 -0.117 0.000 1.773 342 C CB -1.825 25.828 27.740 -0.145 0.000 1.862 342 C HN 0.641 nan 8.230 nan 0.000 0.530 343 A N 2.481 125.184 122.820 -0.195 0.000 2.351 343 A HA 0.500 4.819 4.320 -0.001 0.000 0.257 343 A C -2.116 175.419 177.584 -0.081 0.000 1.087 343 A CA -0.807 51.109 52.037 -0.202 0.000 0.798 343 A CB -0.185 18.708 19.000 -0.178 0.000 1.033 343 A HN 0.281 nan 8.150 nan 0.000 0.488 344 P HA 0.185 nan 4.420 nan 0.000 0.271 344 P C -0.949 176.358 177.300 0.012 0.000 1.216 344 P CA -0.059 63.033 63.100 -0.014 0.000 0.776 344 P CB 0.537 32.234 31.700 -0.004 0.000 0.881 345 K N 1.243 121.656 120.400 0.023 0.000 2.182 345 K HA 0.581 4.900 4.320 -0.001 0.000 0.262 345 K C -0.227 176.406 176.600 0.055 0.000 0.957 345 K CA -0.517 55.792 56.287 0.038 0.000 0.842 345 K CB 1.577 34.096 32.500 0.032 0.000 1.099 345 K HN 0.453 nan 8.250 nan 0.000 0.438 346 S N 1.392 117.137 115.700 0.075 0.000 2.605 346 S HA 0.184 4.653 4.470 -0.001 0.000 0.279 346 S C -0.409 174.269 174.600 0.130 0.000 1.166 346 S CA -0.840 57.421 58.200 0.102 0.000 0.975 346 S CB 0.099 63.369 63.200 0.117 0.000 1.111 346 S HN 0.709 nan 8.310 nan 0.000 0.465 347 N N 3.723 122.512 118.700 0.148 0.000 2.295 347 N HA 0.306 5.045 4.740 -0.001 0.000 0.221 347 N C 1.377 177.065 175.510 0.298 0.000 1.129 347 N CA 0.014 53.190 53.050 0.210 0.000 0.836 347 N CB 0.572 39.169 38.487 0.182 0.000 1.040 347 N HN 0.482 nan 8.380 nan 0.000 0.494 348 A N 0.649 123.633 122.820 0.274 0.000 1.877 348 A HA -0.079 4.240 4.320 -0.001 0.000 0.216 348 A C 2.217 180.062 177.584 0.435 0.000 1.186 348 A CA 1.271 53.511 52.037 0.339 0.000 0.620 348 A CB -0.764 18.416 19.000 0.299 0.000 0.822 348 A HN 0.221 nan 8.150 nan 0.000 0.443 349 V N -1.268 118.872 119.914 0.377 0.000 2.343 349 V HA -0.281 3.838 4.120 -0.001 0.000 0.247 349 V C 2.348 178.598 176.094 0.259 0.000 1.051 349 V CA 2.135 64.579 62.300 0.240 0.000 1.036 349 V CB -1.027 30.857 31.823 0.103 0.000 0.654 349 V HN 0.732 nan 8.190 nan 0.000 0.451 350 Y N 2.144 122.550 120.300 0.178 0.000 2.097 350 Y HA -0.327 4.222 4.550 -0.001 0.000 0.282 350 Y C 2.884 178.899 175.900 0.192 0.000 1.152 350 Y CA 2.620 60.831 58.100 0.185 0.000 1.136 350 Y CB -0.762 37.784 38.460 0.143 0.000 0.975 350 Y HN 0.426 nan 8.280 nan 0.000 0.498 351 T N -1.452 113.165 114.554 0.106 0.000 2.821 351 T HA -0.101 4.248 4.350 -0.001 0.000 0.267 351 T C 2.060 176.796 174.700 0.060 0.000 1.046 351 T CA 1.172 63.270 62.100 -0.003 0.000 1.139 351 T CB -1.022 67.942 68.868 0.160 0.000 0.871 351 T HN 0.408 nan 8.240 nan 0.000 0.454 352 A N 1.002 123.947 122.820 0.208 0.000 1.902 352 A HA 0.101 4.420 4.320 -0.001 0.000 0.217 352 A C 2.041 179.673 177.584 0.080 0.000 1.181 352 A CA 1.390 53.578 52.037 0.252 0.000 0.623 352 A CB -1.128 18.111 19.000 0.399 0.000 0.818 352 A HN 0.485 nan 8.150 nan 0.000 0.443 353 F N 0.747 120.632 119.950 -0.109 0.000 2.102 353 F HA -0.101 4.425 4.527 -0.002 0.000 0.298 353 F C 2.144 177.803 175.800 -0.236 0.000 1.105 353 F CA 1.908 59.803 58.000 -0.174 0.000 1.239 353 F CB -0.420 38.507 39.000 -0.122 0.000 0.991 353 F HN 0.139 nan 8.300 nan 0.000 0.474 354 K N 0.167 120.356 120.400 -0.351 0.000 2.089 354 K HA -0.231 4.088 4.320 -0.001 0.000 0.210 354 K C 2.131 178.539 176.600 -0.321 0.000 1.048 354 K CA 1.524 57.553 56.287 -0.430 0.000 0.926 354 K CB -0.506 31.740 32.500 -0.424 0.000 0.714 354 K HN 0.363 nan 8.250 nan 0.000 0.448 355 A N 0.537 123.212 122.820 -0.240 0.000 1.929 355 A HA 0.012 4.331 4.320 -0.001 0.000 0.216 355 A C 2.247 179.571 177.584 -0.433 0.000 1.176 355 A CA 1.508 53.437 52.037 -0.181 0.000 0.628 355 A CB -0.415 18.629 19.000 0.074 0.000 0.816 355 A HN 0.406 nan 8.150 nan 0.000 0.444 356 A N -0.009 122.323 122.820 -0.813 0.000 1.902 356 A HA -0.054 4.265 4.320 -0.001 0.000 0.217 356 A C 2.133 179.514 177.584 -0.338 0.000 1.181 356 A CA 1.472 53.011 52.037 -0.831 0.000 0.623 356 A CB -0.611 18.012 19.000 -0.628 0.000 0.818 356 A HN 0.460 nan 8.150 nan 0.000 0.443 357 L N -0.825 120.164 121.223 -0.389 0.000 2.083 357 L HA -0.209 4.131 4.340 -0.001 0.000 0.209 357 L C 3.093 179.852 176.870 -0.186 0.000 1.083 357 L CA 1.012 55.661 54.840 -0.318 0.000 0.752 357 L CB -0.500 41.267 42.059 -0.487 0.000 0.899 357 L HN 0.456 nan 8.230 nan 0.000 0.433 358 A N -0.209 122.509 122.820 -0.171 0.000 1.877 358 A HA -0.239 4.080 4.320 -0.001 0.000 0.216 358 A C 1.939 179.513 177.584 -0.017 0.000 1.186 358 A CA 1.963 53.950 52.037 -0.082 0.000 0.620 358 A CB -0.559 18.405 19.000 -0.060 0.000 0.822 358 A HN 0.324 nan 8.150 nan 0.000 0.443 359 D N 0.081 120.500 120.400 0.032 0.000 2.123 359 D HA -0.104 4.535 4.640 -0.001 0.000 0.196 359 D C 2.193 178.544 176.300 0.085 0.000 0.992 359 D CA 1.633 55.707 54.000 0.124 0.000 0.833 359 D CB -0.402 40.574 40.800 0.294 0.000 0.954 359 D HN 0.422 nan 8.370 nan 0.000 0.455 360 A N 0.341 123.187 122.820 0.042 0.000 1.972 360 A HA -0.150 4.169 4.320 -0.001 0.000 0.219 360 A C 2.169 179.746 177.584 -0.013 0.000 1.169 360 A CA 1.244 53.295 52.037 0.022 0.000 0.635 360 A CB -0.274 18.728 19.000 0.002 0.000 0.810 360 A HN 0.127 nan 8.150 nan 0.000 0.446 361 R N -1.063 119.419 120.500 -0.029 0.000 2.173 361 R HA 0.059 4.398 4.340 -0.001 0.000 0.208 361 R C 1.524 177.805 176.300 -0.031 0.000 1.035 361 R CA 1.233 57.311 56.100 -0.037 0.000 1.004 361 R CB 0.024 30.295 30.300 -0.049 0.000 0.917 361 R HN 0.619 nan 8.270 nan 0.000 0.462 362 E N -0.646 119.543 120.200 -0.019 0.000 2.447 362 E HA 0.104 4.453 4.350 -0.001 0.000 0.204 362 E C 0.071 176.661 176.600 -0.016 0.000 0.977 362 E CA 0.015 56.407 56.400 -0.015 0.000 0.950 362 E CB 0.733 30.431 29.700 -0.003 0.000 0.975 362 E HN 0.094 nan 8.360 nan 0.000 0.496 363 R N 1.181 121.673 120.500 -0.013 0.000 2.782 363 R HA 0.378 4.717 4.340 -0.001 0.000 0.258 363 R C -2.514 173.673 176.300 -0.189 0.000 1.055 363 R CA -2.067 54.010 56.100 -0.037 0.000 1.065 363 R CB 0.311 30.662 30.300 0.085 0.000 1.172 363 R HN -0.148 nan 8.270 nan 0.000 0.510 364 P HA -0.064 nan 4.420 nan 0.000 0.268 364 P C -0.876 176.048 177.300 -0.627 0.000 1.208 364 P CA 0.084 62.823 63.100 -0.602 0.000 0.777 364 P CB 0.375 31.504 31.700 -0.952 0.000 0.875 365 D N 2.186 122.384 120.400 -0.337 0.000 2.608 365 D HA -0.003 4.637 4.640 -0.001 0.000 0.224 365 D C -0.439 175.797 176.300 -0.106 0.000 1.123 365 D CA -0.308 53.592 54.000 -0.167 0.000 1.030 365 D CB -0.875 39.880 40.800 -0.075 0.000 1.093 365 D HN 0.215 nan 8.370 nan 0.000 0.497 366 Y N 0.791 121.117 120.300 0.044 0.000 2.702 366 Y HA 0.025 4.574 4.550 -0.002 0.000 0.336 366 Y C 1.345 177.268 175.900 0.038 0.000 1.235 366 Y CA 0.021 58.147 58.100 0.042 0.000 1.492 366 Y CB 0.169 38.664 38.460 0.058 0.000 1.308 366 Y HN 0.181 nan 8.280 nan 0.000 0.589 367 D N 0.955 121.472 120.400 0.194 0.000 2.390 367 D HA 0.027 4.666 4.640 -0.001 0.000 0.236 367 D C -0.391 175.981 176.300 0.121 0.000 1.189 367 D CA -0.009 54.063 54.000 0.121 0.000 0.887 367 D CB 0.742 41.596 40.800 0.091 0.000 1.198 367 D HN 0.190 nan 8.370 nan 0.000 0.444 368 V N 4.138 124.097 119.914 0.075 0.000 2.585 368 V HA 0.077 4.196 4.120 -0.001 0.000 0.296 368 V C -1.771 174.349 176.094 0.042 0.000 1.035 368 V CA -1.052 61.276 62.300 0.046 0.000 1.084 368 V CB 0.578 32.406 31.823 0.009 0.000 0.953 368 V HN 0.500 nan 8.190 nan 0.000 0.483 369 P HA 0.042 nan 4.420 nan 0.000 0.266 369 P C 1.178 178.503 177.300 0.042 0.000 1.195 369 P CA 0.085 63.240 63.100 0.091 0.000 0.768 369 P CB 0.566 32.351 31.700 0.143 0.000 0.838 370 V N 3.087 123.086 119.914 0.141 0.000 2.250 370 V HA -0.317 3.802 4.120 -0.001 0.000 0.253 370 V C 2.402 178.565 176.094 0.115 0.000 1.065 370 V CA 2.557 64.930 62.300 0.122 0.000 1.039 370 V CB -1.737 30.169 31.823 0.139 0.000 0.647 370 V HN 0.747 nan 8.190 nan 0.000 0.446 371 H N -0.307 118.803 119.070 0.067 0.000 2.543 371 H HA -0.025 4.531 4.556 -0.002 0.000 0.286 371 H C 1.645 177.041 175.328 0.114 0.000 1.037 371 H CA 1.259 57.360 56.048 0.088 0.000 1.250 371 H CB -0.381 29.409 29.762 0.048 0.000 1.373 371 H HN 0.453 nan 8.280 nan 0.000 0.580 372 L N 0.622 121.678 121.223 -0.279 0.000 2.728 372 L HA 0.243 4.582 4.340 -0.001 0.000 0.238 372 L C 0.655 177.437 176.870 -0.147 0.000 1.143 372 L CA -0.225 54.477 54.840 -0.231 0.000 0.937 372 L CB 0.283 42.166 42.059 -0.295 0.000 1.225 372 L HN -0.005 nan 8.230 nan 0.000 0.507 373 R N 0.555 121.000 120.500 -0.091 0.000 2.615 373 R HA 0.062 4.401 4.340 -0.001 0.000 0.270 373 R C 0.188 176.440 176.300 -0.081 0.000 1.081 373 R CA -0.569 55.494 56.100 -0.062 0.000 1.154 373 R CB 0.300 30.586 30.300 -0.022 0.000 1.063 373 R HN -0.113 nan 8.270 nan 0.000 0.519 374 N N 0.833 119.494 118.700 -0.065 0.000 2.410 374 N HA 0.052 4.791 4.740 -0.001 0.000 0.281 374 N C -1.468 174.011 175.510 -0.051 0.000 1.241 374 N CA 0.146 53.155 53.050 -0.068 0.000 0.998 374 N CB 0.228 38.686 38.487 -0.049 0.000 1.376 374 N HN 0.583 nan 8.380 nan 0.000 0.490 375 A N 3.513 126.298 122.820 -0.058 0.000 2.342 375 A HA 0.714 5.033 4.320 -0.001 0.000 0.323 375 A C -1.818 175.749 177.584 -0.028 0.000 1.125 375 A CA -1.001 51.019 52.037 -0.028 0.000 0.785 375 A CB 0.363 19.359 19.000 -0.006 0.000 1.221 375 A HN 0.638 nan 8.150 nan 0.000 0.463 386 G N 2.777 111.571 108.800 -0.010 0.000 2.741 386 G HA2 0.307 4.266 3.960 -0.001 0.000 0.301 386 G HA3 0.307 4.266 3.960 -0.001 0.000 0.301 386 G C 0.244 175.104 174.900 -0.066 0.000 0.834 386 G CA -0.389 44.662 45.100 -0.082 0.000 1.683 386 G HN 0.710 nan 8.290 nan 0.000 0.506 387 Q N 0.976 120.769 119.800 -0.012 0.000 2.376 387 Q HA 0.070 4.409 4.340 -0.001 0.000 0.206 387 Q C 0.733 176.738 176.000 0.009 0.000 0.921 387 Q CA 0.784 56.585 55.803 -0.003 0.000 0.911 387 Q CB 0.583 29.332 28.738 0.019 0.000 1.032 387 Q HN 0.858 nan 8.270 nan 0.000 0.510 388 E N -0.555 119.662 120.200 0.028 0.000 2.296 388 E HA 0.163 4.512 4.350 -0.001 0.000 0.224 388 E C -1.047 175.625 176.600 0.120 0.000 0.949 388 E CA -1.059 55.398 56.400 0.097 0.000 0.879 388 E CB 0.315 30.081 29.700 0.110 0.000 1.922 388 E HN -0.072 nan 8.360 nan 0.000 0.437 389 Y N 1.571 121.919 120.300 0.079 0.000 2.717 389 Y HA 0.086 4.635 4.550 -0.002 0.000 0.330 389 Y C -0.061 175.886 175.900 0.079 0.000 1.217 389 Y CA 0.409 58.567 58.100 0.096 0.000 1.506 389 Y CB 0.462 38.978 38.460 0.094 0.000 1.268 389 Y HN 0.319 nan 8.280 nan 0.000 0.561 390 R N 6.271 126.301 120.500 -0.784 0.000 2.522 390 R HA 0.109 4.448 4.340 -0.001 0.000 0.290 390 R C -1.423 174.363 176.300 -0.856 0.000 1.216 390 R CA -0.663 55.065 56.100 -0.621 0.000 1.250 390 R CB -0.139 29.948 30.300 -0.354 0.000 1.143 390 R HN 0.627 nan 8.270 nan 0.000 0.553 391 Y N 1.905 121.718 120.300 -0.812 0.000 2.745 391 Y HA -0.079 4.470 4.550 -0.001 0.000 0.335 391 Y C 1.026 176.836 175.900 -0.151 0.000 1.212 391 Y CA -0.041 57.872 58.100 -0.311 0.000 1.535 391 Y CB 0.514 38.988 38.460 0.023 0.000 1.220 391 Y HN 0.665 nan 8.280 nan 0.000 0.531 392 A N 5.412 127.995 122.820 -0.395 0.000 2.066 392 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 392 A C 1.896 179.229 177.584 -0.418 0.000 1.157 392 A CA 1.179 52.998 52.037 -0.363 0.000 0.670 392 A CB -0.611 18.212 19.000 -0.295 0.000 0.804 392 A HN 0.956 nan 8.150 nan 0.000 0.453 393 H N -0.094 118.640 119.070 -0.561 0.000 2.495 393 H HA -0.047 4.508 4.556 -0.002 0.000 0.287 393 H C 0.568 175.800 175.328 -0.161 0.000 1.033 393 H CA 1.300 57.130 56.048 -0.363 0.000 1.307 393 H CB 0.103 29.574 29.762 -0.485 0.000 1.401 393 H HN 0.438 nan 8.280 nan 0.000 0.555 394 D N 0.706 121.098 120.400 -0.015 0.000 2.340 394 D HA 0.030 4.669 4.640 -0.001 0.000 0.220 394 D C 0.600 176.906 176.300 0.009 0.000 1.039 394 D CA 0.339 54.376 54.000 0.061 0.000 0.866 394 D CB 0.479 41.364 40.800 0.142 0.000 0.913 394 D HN 0.502 nan 8.370 nan 0.000 0.523 395 E N 0.208 120.390 120.200 -0.030 0.000 2.239 395 E HA 0.571 4.920 4.350 -0.001 0.000 0.261 395 E C -0.160 176.447 176.600 0.011 0.000 1.016 395 E CA -0.955 55.428 56.400 -0.028 0.000 0.882 395 E CB 1.405 31.065 29.700 -0.066 0.000 1.190 395 E HN -0.074 nan 8.360 nan 0.000 0.415 396 A N 2.088 124.920 122.820 0.021 0.000 2.567 396 A HA -0.061 4.258 4.320 -0.001 0.000 0.240 396 A C 0.488 178.137 177.584 0.109 0.000 1.053 396 A CA 0.073 52.144 52.037 0.057 0.000 0.755 396 A CB -0.311 18.719 19.000 0.050 0.000 0.978 396 A HN 0.810 nan 8.150 nan 0.000 0.507 397 N N 0.448 119.219 118.700 0.118 0.000 2.713 397 N HA -0.302 4.437 4.740 -0.001 0.000 0.251 397 N C 0.620 176.215 175.510 0.141 0.000 1.117 397 N CA 1.728 54.870 53.050 0.155 0.000 0.770 397 N CB -1.690 36.971 38.487 0.290 0.000 1.137 397 N HN 2.078 nan 8.380 nan 0.000 0.566 398 A N -1.207 121.665 122.820 0.088 0.000 2.783 398 A HA -0.274 4.045 4.320 -0.001 0.000 0.292 398 A C -0.141 177.495 177.584 0.086 0.000 1.495 398 A CA 1.661 53.711 52.037 0.021 0.000 0.787 398 A CB -2.299 16.701 19.000 -0.001 0.000 1.017 398 A HN 0.693 nan 8.150 nan 0.000 0.516 399 Y N -1.499 118.776 120.300 -0.042 0.000 2.373 399 Y HA 0.504 5.053 4.550 -0.001 0.000 0.336 399 Y C 0.354 176.230 175.900 -0.041 0.000 0.979 399 Y CA -0.361 57.723 58.100 -0.026 0.000 1.080 399 Y CB 1.530 40.012 38.460 0.037 0.000 1.190 399 Y HN 0.758 nan 8.280 nan 0.000 0.446 400 A N 5.493 128.048 122.820 -0.443 0.000 3.056 400 A HA 0.567 4.886 4.320 -0.001 0.000 0.274 400 A C 0.481 177.731 177.584 -0.557 0.000 1.661 400 A CA 0.084 51.889 52.037 -0.387 0.000 1.363 400 A CB -1.252 17.577 19.000 -0.285 0.000 1.139 400 A HN 0.957 nan 8.150 nan 0.000 0.598 401 A N 0.627 123.167 122.820 -0.466 0.000 2.591 401 A HA 0.384 4.703 4.320 -0.001 0.000 0.244 401 A C 1.726 179.164 177.584 -0.243 0.000 1.031 401 A CA 1.067 52.925 52.037 -0.298 0.000 0.767 401 A CB -0.520 18.435 19.000 -0.076 0.000 0.942 401 A HN 2.448 nan 8.150 nan 0.000 0.514 402 G N 1.234 109.916 108.800 -0.196 0.000 2.195 402 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.246 402 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.246 402 G C 0.191 174.953 174.900 -0.230 0.000 0.984 402 G CA 0.615 45.616 45.100 -0.166 0.000 0.633 402 G HN 1.219 nan 8.290 nan 0.000 0.525 403 E N 0.602 120.617 120.200 -0.308 0.000 2.373 403 E HA 0.518 4.868 4.350 -0.001 0.000 0.267 403 E C 0.135 176.479 176.600 -0.427 0.000 1.032 403 E CA -0.146 55.990 56.400 -0.440 0.000 0.889 403 E CB 1.143 30.530 29.700 -0.521 0.000 0.984 403 E HN 0.457 nan 8.360 nan 0.000 0.425 404 V N 5.910 125.535 119.914 -0.480 0.000 2.495 404 V HA 0.204 4.323 4.120 -0.001 0.000 0.298 404 V C -0.439 175.533 176.094 -0.203 0.000 1.031 404 V CA -0.525 61.652 62.300 -0.204 0.000 0.871 404 V CB 1.277 33.066 31.823 -0.057 0.000 0.988 404 V HN 0.763 nan 8.190 nan 0.000 0.432 405 Y N 2.317 122.711 120.300 0.156 0.000 2.467 405 Y HA 0.412 4.961 4.550 -0.001 0.000 0.250 405 Y C 0.419 176.298 175.900 -0.036 0.000 1.155 405 Y CA -0.360 57.769 58.100 0.048 0.000 1.249 405 Y CB 0.247 38.674 38.460 -0.055 0.000 1.146 405 Y HN 0.434 nan 8.280 nan 0.000 0.524 406 F N 1.314 121.406 119.950 0.237 0.000 2.378 406 F HA 0.434 4.960 4.527 -0.002 0.000 0.325 406 F C -1.947 173.958 175.800 0.175 0.000 1.097 406 F CA -2.838 55.268 58.000 0.176 0.000 1.079 406 F CB 0.433 39.502 39.000 0.114 0.000 1.240 406 F HN -0.212 nan 8.300 nan 0.000 0.519 407 P HA 0.027 nan 4.420 nan 0.000 0.269 407 P C -2.013 175.203 177.300 -0.140 0.000 1.209 407 P CA -0.877 62.240 63.100 0.030 0.000 0.776 407 P CB 0.138 31.739 31.700 -0.166 0.000 0.876 408 P HA -0.172 nan 4.420 nan 0.000 0.219 408 P C 0.812 177.853 177.300 -0.432 0.000 1.146 408 P CA 1.525 64.158 63.100 -0.777 0.000 0.808 408 P CB 0.130 31.100 31.700 -1.216 0.000 0.779 409 E N 0.251 120.164 120.200 -0.477 0.000 2.204 409 E HA -0.082 4.267 4.350 -0.001 0.000 0.194 409 E C 1.701 178.148 176.600 -0.255 0.000 0.989 409 E CA 0.950 57.121 56.400 -0.381 0.000 0.824 409 E CB -0.517 28.875 29.700 -0.513 0.000 0.756 409 E HN 0.484 nan 8.360 nan 0.000 0.477 410 I N -3.648 116.772 120.570 -0.249 0.000 3.658 410 I HA 0.502 4.671 4.170 -0.001 0.000 0.328 410 I C 0.235 176.204 176.117 -0.247 0.000 1.567 410 I CA -0.865 60.330 61.300 -0.174 0.000 1.078 410 I CB 0.319 38.276 38.000 -0.072 0.000 1.267 410 I HN -0.196 nan 8.210 nan 0.000 0.495 411 A N 1.401 124.154 122.820 -0.113 0.000 2.615 411 A HA 0.029 4.348 4.320 -0.001 0.000 0.230 411 A C 1.120 178.607 177.584 -0.162 0.000 1.062 411 A CA 1.197 53.227 52.037 -0.012 0.000 0.758 411 A CB 0.058 19.112 19.000 0.090 0.000 0.995 411 A HN 0.773 nan 8.150 nan 0.000 0.511 412 Q N -1.495 118.229 119.800 -0.128 0.000 2.258 412 Q HA -0.176 4.163 4.340 -0.001 0.000 0.167 412 Q C 0.425 176.230 176.000 -0.325 0.000 0.586 412 Q CA 1.436 57.142 55.803 -0.161 0.000 1.398 412 Q CB -2.289 26.391 28.738 -0.097 0.000 1.415 412 Q HN 0.941 nan 8.270 nan 0.000 0.903 413 T N 1.418 115.584 114.554 -0.647 0.000 2.923 413 T HA 0.041 4.390 4.350 -0.001 0.000 0.309 413 T C 0.188 174.492 174.700 -0.661 0.000 1.059 413 T CA 0.541 62.162 62.100 -0.799 0.000 1.133 413 T CB 0.443 68.520 68.868 -1.318 0.000 1.053 413 T HN 0.109 nan 8.240 nan 0.000 0.530 414 R N 1.935 122.154 120.500 -0.468 0.000 2.538 414 R HA 0.269 4.608 4.340 -0.001 0.000 0.292 414 R C -0.772 175.401 176.300 -0.212 0.000 1.008 414 R CA -0.446 55.451 56.100 -0.339 0.000 0.896 414 R CB 1.414 31.573 30.300 -0.235 0.000 1.187 414 R HN 0.681 nan 8.270 nan 0.000 0.440 415 Y N 1.312 121.651 120.300 0.065 0.000 2.581 415 Y HA 0.145 4.694 4.550 -0.002 0.000 0.271 415 Y C 0.231 176.243 175.900 0.187 0.000 1.100 415 Y CA -0.191 58.035 58.100 0.209 0.000 1.281 415 Y CB 0.217 38.817 38.460 0.233 0.000 1.237 415 Y HN 0.430 nan 8.280 nan 0.000 0.514 416 Y N 0.839 121.093 120.300 -0.076 0.000 2.369 416 Y HA 0.494 5.043 4.550 -0.002 0.000 0.337 416 Y C -1.786 173.959 175.900 -0.260 0.000 0.961 416 Y CA -2.457 55.631 58.100 -0.019 0.000 1.186 416 Y CB -0.091 38.393 38.460 0.040 0.000 1.139 416 Y HN -0.072 nan 8.280 nan 0.000 0.494 417 F N 8.316 128.120 119.950 -0.244 0.000 2.363 417 F HA 0.420 4.946 4.527 -0.002 0.000 0.366 417 F C -2.050 173.515 175.800 -0.391 0.000 1.083 417 F CA -2.317 55.523 58.000 -0.266 0.000 1.176 417 F CB 0.561 39.518 39.000 -0.070 0.000 1.432 417 F HN 0.423 nan 8.300 nan 0.000 0.482 418 P HA 0.070 nan 4.420 nan 0.000 0.269 418 P C 0.357 177.615 177.300 -0.070 0.000 1.209 418 P CA -0.044 62.850 63.100 -0.342 0.000 0.776 418 P CB 0.879 32.396 31.700 -0.305 0.000 0.876 419 T N -0.808 113.746 114.554 0.000 0.000 2.793 419 T HA 0.130 4.479 4.350 -0.001 0.000 0.299 419 T C 1.070 175.783 174.700 0.021 0.000 1.038 419 T CA -0.406 61.711 62.100 0.027 0.000 0.948 419 T CB -0.024 68.872 68.868 0.046 0.000 1.231 419 T HN 0.459 nan 8.240 nan 0.000 0.538 420 N N -0.970 117.744 118.700 0.023 0.000 2.251 420 N HA 0.118 4.857 4.740 -0.001 0.000 0.217 420 N C -0.072 175.450 175.510 0.021 0.000 1.124 420 N CA -0.533 52.529 53.050 0.020 0.000 0.843 420 N CB -0.266 38.231 38.487 0.017 0.000 1.024 420 N HN 0.481 nan 8.380 nan 0.000 0.501 421 R N -0.251 120.265 120.500 0.026 0.000 2.536 421 R HA 0.595 4.934 4.340 -0.001 0.000 0.279 421 R C 1.143 177.459 176.300 0.028 0.000 1.001 421 R CA 0.048 56.163 56.100 0.024 0.000 1.027 421 R CB 0.950 31.265 30.300 0.025 0.000 1.096 421 R HN 0.164 nan 8.270 nan 0.000 0.502 422 G N 1.475 110.286 108.800 0.019 0.000 2.634 422 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.309 422 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.309 422 G C 0.538 175.455 174.900 0.027 0.000 1.265 422 G CA 0.491 45.604 45.100 0.021 0.000 0.998 422 G HN 0.490 nan 8.290 nan 0.000 0.551 423 L N 1.356 122.601 121.223 0.038 0.000 2.376 423 L HA 0.196 4.535 4.340 -0.001 0.000 0.219 423 L C 2.617 179.515 176.870 0.046 0.000 1.133 423 L CA 2.317 57.180 54.840 0.039 0.000 0.816 423 L CB -0.288 41.798 42.059 0.045 0.000 0.933 423 L HN 0.666 nan 8.230 nan 0.000 0.449 424 E N -1.224 119.011 120.200 0.057 0.000 2.478 424 E HA -0.091 4.258 4.350 -0.001 0.000 0.198 424 E C 2.029 178.650 176.600 0.035 0.000 1.046 424 E CA 0.508 56.946 56.400 0.063 0.000 0.870 424 E CB -0.109 29.637 29.700 0.077 0.000 0.818 424 E HN 0.625 nan 8.360 nan 0.000 0.527 425 G N 1.801 110.617 108.800 0.027 0.000 2.434 425 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.214 425 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.214 425 G C 1.464 176.372 174.900 0.014 0.000 1.202 425 G CA 0.526 45.636 45.100 0.017 0.000 0.788 425 G HN 0.104 nan 8.290 nan 0.000 0.539 426 K N -0.151 120.256 120.400 0.011 0.000 2.074 426 K HA -0.062 4.258 4.320 -0.001 0.000 0.209 426 K C 2.446 179.053 176.600 0.011 0.000 1.048 426 K CA 1.251 57.539 56.287 0.002 0.000 0.926 426 K CB -0.287 32.210 32.500 -0.005 0.000 0.713 426 K HN 0.331 nan 8.250 nan 0.000 0.444 427 I N 0.122 120.711 120.570 0.032 0.000 2.226 427 I HA -0.213 3.956 4.170 -0.001 0.000 0.245 427 I C 2.412 178.555 176.117 0.044 0.000 1.100 427 I CA 1.441 62.774 61.300 0.055 0.000 1.374 427 I CB -0.463 37.604 38.000 0.112 0.000 1.057 427 I HN 0.312 nan 8.210 nan 0.000 0.413 428 G N -0.215 108.597 108.800 0.021 0.000 2.418 428 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.217 428 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.217 428 G C 1.548 176.464 174.900 0.026 0.000 1.158 428 G CA 0.702 45.805 45.100 0.004 0.000 0.771 428 G HN 0.395 nan 8.290 nan 0.000 0.545 429 E N 0.101 120.318 120.200 0.028 0.000 2.051 429 E HA -0.146 4.203 4.350 -0.001 0.000 0.192 429 E C 2.338 178.978 176.600 0.066 0.000 0.991 429 E CA 1.312 57.735 56.400 0.039 0.000 0.799 429 E CB -0.100 29.608 29.700 0.013 0.000 0.748 429 E HN 0.466 nan 8.360 nan 0.000 0.449 430 K N 0.290 120.715 120.400 0.041 0.000 2.025 430 K HA -0.135 4.184 4.320 -0.001 0.000 0.207 430 K C 2.158 178.826 176.600 0.112 0.000 1.049 430 K CA 1.143 57.464 56.287 0.057 0.000 0.933 430 K CB -0.087 32.412 32.500 -0.002 0.000 0.714 430 K HN 0.146 nan 8.250 nan 0.000 0.438 431 L N 0.458 121.724 121.223 0.070 0.000 2.131 431 L HA -0.130 4.209 4.340 -0.001 0.000 0.210 431 L C 2.591 179.493 176.870 0.054 0.000 1.092 431 L CA 1.078 55.950 54.840 0.054 0.000 0.759 431 L CB -0.499 41.584 42.059 0.039 0.000 0.903 431 L HN 0.307 nan 8.230 nan 0.000 0.435 432 A N -0.774 122.088 122.820 0.070 0.000 1.930 432 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 432 A C 1.998 179.634 177.584 0.088 0.000 1.175 432 A CA 1.200 53.276 52.037 0.065 0.000 0.627 432 A CB -0.854 18.185 19.000 0.065 0.000 0.815 432 A HN 0.612 nan 8.150 nan 0.000 0.443 433 W N 0.638 121.907 121.300 -0.053 0.000 2.381 433 W HA -0.104 4.555 4.660 -0.001 0.000 0.301 433 W C 1.736 178.199 176.519 -0.093 0.000 1.205 433 W CA 1.743 59.050 57.345 -0.065 0.000 1.285 433 W CB -0.211 29.204 29.460 -0.075 0.000 1.133 433 W HN 0.235 nan 8.180 nan 0.000 0.521 434 L N 0.428 121.635 121.223 -0.026 0.000 2.046 434 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 434 L C 2.669 179.459 176.870 -0.133 0.000 1.077 434 L CA 1.428 56.087 54.840 -0.301 0.000 0.747 434 L CB -1.422 40.422 42.059 -0.358 0.000 0.896 434 L HN 0.095 nan 8.230 nan 0.000 0.432 435 A N -0.490 122.302 122.820 -0.048 0.000 1.972 435 A HA -0.229 4.090 4.320 -0.001 0.000 0.219 435 A C 2.199 179.747 177.584 -0.060 0.000 1.169 435 A CA 1.573 53.608 52.037 -0.004 0.000 0.635 435 A CB -0.391 18.613 19.000 0.007 0.000 0.810 435 A HN 0.435 nan 8.150 nan 0.000 0.446 436 E N -0.620 119.494 120.200 -0.143 0.000 2.051 436 E HA -0.209 4.141 4.350 -0.001 0.000 0.192 436 E C 2.211 178.674 176.600 -0.228 0.000 0.991 436 E CA 1.201 57.487 56.400 -0.189 0.000 0.799 436 E CB -0.066 29.485 29.700 -0.248 0.000 0.748 436 E HN 0.538 nan 8.360 nan 0.000 0.449 437 Q N 0.800 120.389 119.800 -0.352 0.000 2.096 437 Q HA -0.196 4.143 4.340 -0.001 0.000 0.204 437 Q C 1.745 177.695 176.000 -0.082 0.000 0.982 437 Q CA 1.226 56.872 55.803 -0.261 0.000 0.850 437 Q CB -0.378 28.191 28.738 -0.281 0.000 0.901 437 Q HN 0.374 nan 8.270 nan 0.000 0.422 438 D N 0.388 120.786 120.400 -0.003 0.000 2.097 438 D HA -0.144 4.495 4.640 -0.001 0.000 0.195 438 D C 2.000 178.276 176.300 -0.039 0.000 0.989 438 D CA 0.847 54.849 54.000 0.003 0.000 0.827 438 D CB 0.048 40.882 40.800 0.056 0.000 0.966 438 D HN 0.208 nan 8.370 nan 0.000 0.456 439 Q N 0.533 120.306 119.800 -0.045 0.000 2.096 439 Q HA -0.086 4.253 4.340 -0.001 0.000 0.204 439 Q C 1.485 177.453 176.000 -0.054 0.000 0.982 439 Q CA 0.842 56.618 55.803 -0.045 0.000 0.850 439 Q CB -0.332 28.380 28.738 -0.043 0.000 0.901 439 Q HN 0.299 nan 8.270 nan 0.000 0.422 440 N N 0.302 118.959 118.700 -0.071 0.000 2.521 440 N HA -0.038 4.701 4.740 -0.001 0.000 0.188 440 N C 0.118 175.588 175.510 -0.066 0.000 1.146 440 N CA 0.125 53.134 53.050 -0.068 0.000 0.893 440 N CB 0.114 38.551 38.487 -0.083 0.000 0.975 440 N HN -0.036 nan 8.380 nan 0.000 0.451 441 S N 1.835 117.493 115.700 -0.069 0.000 2.523 441 S HA 0.202 4.671 4.470 -0.001 0.000 0.275 441 S C -1.250 173.309 174.600 -0.068 0.000 1.281 441 S CA -1.411 56.742 58.200 -0.078 0.000 1.050 441 S CB 1.041 64.183 63.200 -0.096 0.000 0.937 441 S HN 0.052 nan 8.310 nan 0.000 0.492 442 P HA 0.038 nan 4.420 nan 0.000 0.225 442 P C -0.196 177.075 177.300 -0.049 0.000 1.148 442 P CA 0.866 63.938 63.100 -0.048 0.000 0.779 442 P CB -0.111 31.560 31.700 -0.048 0.000 0.780 443 I N 0.215 120.734 120.570 -0.086 0.000 2.359 443 I HA 0.271 4.440 4.170 -0.001 0.000 0.284 443 I C 0.212 176.252 176.117 -0.129 0.000 1.018 443 I CA -0.569 60.673 61.300 -0.096 0.000 1.173 443 I CB 1.319 39.239 38.000 -0.134 0.000 1.326 443 I HN -0.337 nan 8.210 nan 0.000 0.462 444 K N 5.393 125.723 120.400 -0.118 0.000 2.292 444 K HA 0.541 4.860 4.320 -0.001 0.000 0.257 444 K C -0.443 176.033 176.600 -0.207 0.000 0.940 444 K CA -1.060 55.138 56.287 -0.149 0.000 0.811 444 K CB 2.584 35.027 32.500 -0.094 0.000 1.120 444 K HN 0.378 nan 8.250 nan 0.000 0.428 445 R N 2.547 122.841 120.500 -0.344 0.000 2.489 445 R HA 0.075 4.414 4.340 -0.001 0.000 0.287 445 R C -0.968 175.039 176.300 -0.488 0.000 1.053 445 R CA 0.755 56.495 56.100 -0.599 0.000 1.036 445 R CB -0.059 29.652 30.300 -0.981 0.000 0.966 445 R HN 0.557 nan 8.270 nan 0.000 0.432 446 Y N 0.000 120.228 120.300 -0.119 0.000 2.660 446 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 446 Y CA 0.000 58.054 58.100 -0.076 0.000 1.940 446 Y CB 0.000 38.423 38.460 -0.061 0.000 1.050 446 Y HN 0.000 nan 8.280 nan 0.000 0.758