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 2v8d_1_A DATA FIRST_RESID 18 DATA SEQUENCE GTLNLPAAAP LSIASGRLNQ TILETGSQFG GVARWGQESH EFGMRRLAGT DATA SEQUENCE ALDGAMRDWF TNECESLGCK VKVDKIGNMF AVYPGKNGGK PTATGSHLDT DATA SEQUENCE QPEAGKYDGI LGVLAGLEVL RTFKDNNYVP NYDVCVVVWF NAEGARFARS DATA SEQUENCE CTGSSVWSHD LSLEEAYGLM SVGEDKPESV YDSLKNIGYI GDTPASYKEN DATA SEQUENCE EIDAHFELHI EQGPILEDEN KAIGIVTGVQ AYNWQKVTVH GVGAHAGTTP DATA SEQUENCE WRLRKDALLM SSKMIVAASE IAQRHNGLFT CGIIDAKPYS VNIIPGEVSF DATA SEQUENCE TLDFRHPSDD VLATMLKEAA AEFDRLIKIN DGGALSYESE TLQVSPAVNF DATA SEQUENCE HEVCIECVSR SAFAQFKKDQ VRQIWSGAGH DSCQTAPHVP TSMIFIPSKD DATA SEQUENCE GLSHNYYEYS SPEEIENGFK VLLQAIINYD NYRVIRG 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 18 G HA2 0.000 nan 3.960 nan 0.000 0.244 18 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 18 G C 0.000 174.933 174.900 0.055 0.000 0.946 18 G CA 0.000 45.130 45.100 0.050 0.000 0.502 19 T N 2.609 117.192 114.554 0.048 0.000 2.897 19 T HA 0.377 4.724 4.350 -0.005 0.000 0.294 19 T C 0.745 175.483 174.700 0.064 0.000 1.004 19 T CA -0.057 62.072 62.100 0.048 0.000 1.106 19 T CB 1.162 70.052 68.868 0.035 0.000 0.949 19 T HN 0.339 nan 8.240 nan 0.000 0.520 20 L N 4.036 125.304 121.223 0.074 0.000 2.302 20 L HA 0.251 4.589 4.340 -0.005 0.000 0.285 20 L C 0.793 177.711 176.870 0.081 0.000 1.090 20 L CA -0.532 54.367 54.840 0.098 0.000 0.866 20 L CB 0.109 42.239 42.059 0.117 0.000 1.244 20 L HN 0.547 nan 8.230 nan 0.000 0.435 21 N N 4.700 123.443 118.700 0.072 0.000 3.124 21 N HA 0.178 4.915 4.740 -0.005 0.000 0.284 21 N C -0.318 175.232 175.510 0.067 0.000 1.209 21 N CA -0.085 53.000 53.050 0.058 0.000 1.149 21 N CB -0.016 38.498 38.487 0.044 0.000 1.434 21 N HN 0.456 nan 8.380 nan 0.000 0.529 22 L N 1.863 123.134 121.223 0.080 0.000 2.467 22 L HA 0.290 4.628 4.340 -0.005 0.000 0.270 22 L C -1.380 175.529 176.870 0.065 0.000 1.205 22 L CA -1.522 53.370 54.840 0.086 0.000 0.828 22 L CB 0.101 42.220 42.059 0.101 0.000 1.101 22 L HN 0.286 nan 8.230 nan 0.000 0.479 23 P HA 0.011 nan 4.420 nan 0.000 0.270 23 P C -0.673 176.655 177.300 0.046 0.000 1.221 23 P CA -0.221 62.910 63.100 0.052 0.000 0.788 23 P CB 0.424 32.158 31.700 0.058 0.000 0.904 24 A N 1.566 124.408 122.820 0.037 0.000 2.366 24 A HA 0.466 4.783 4.320 -0.005 0.000 0.250 24 A C 0.357 177.955 177.584 0.023 0.000 1.099 24 A CA 0.042 52.096 52.037 0.028 0.000 0.794 24 A CB -0.506 18.507 19.000 0.022 0.000 1.056 24 A HN 0.572 nan 8.150 nan 0.000 0.499 25 A N 0.719 123.544 122.820 0.009 0.000 2.500 25 A HA 0.467 4.784 4.320 -0.005 0.000 0.285 25 A C 0.785 178.361 177.584 -0.014 0.000 1.183 25 A CA 0.403 52.434 52.037 -0.010 0.000 0.851 25 A CB -1.151 17.834 19.000 -0.025 0.000 1.091 25 A HN 1.939 nan 8.150 nan 0.000 0.521 26 A N 5.967 128.780 122.820 -0.012 0.000 2.797 26 A HA 0.503 4.820 4.320 -0.005 0.000 0.296 26 A C -2.129 175.419 177.584 -0.060 0.000 1.580 26 A CA -1.190 50.841 52.037 -0.010 0.000 1.277 26 A CB -0.399 18.620 19.000 0.032 0.000 1.101 26 A HN 0.598 nan 8.150 nan 0.000 0.562 27 P HA 0.270 nan 4.420 nan 0.000 0.251 27 P C -0.408 176.861 177.300 -0.052 0.000 1.718 27 P CA -0.101 62.959 63.100 -0.066 0.000 1.119 27 P CB 0.187 31.854 31.700 -0.055 0.000 1.762 28 L N 1.584 122.764 121.223 -0.072 0.000 2.453 28 L HA 0.204 4.542 4.340 -0.005 0.000 0.272 28 L C 1.318 178.178 176.870 -0.017 0.000 1.182 28 L CA -0.327 54.495 54.840 -0.029 0.000 0.858 28 L CB -0.079 41.962 42.059 -0.030 0.000 1.120 28 L HN 0.293 nan 8.230 nan 0.000 0.474 29 S N 3.250 118.959 115.700 0.014 0.000 2.549 29 S HA 0.568 5.035 4.470 -0.005 0.000 0.279 29 S C -0.424 174.204 174.600 0.046 0.000 1.321 29 S CA -0.632 57.581 58.200 0.022 0.000 1.054 29 S CB 0.624 63.840 63.200 0.026 0.000 0.899 29 S HN 0.421 nan 8.310 nan 0.000 0.497 30 I N 1.932 122.538 120.570 0.061 0.000 2.750 30 I HA 0.554 4.721 4.170 -0.005 0.000 0.308 30 I C 0.348 176.509 176.117 0.074 0.000 1.016 30 I CA -1.104 60.262 61.300 0.110 0.000 1.098 30 I CB 1.773 39.906 38.000 0.223 0.000 1.279 30 I HN 0.838 nan 8.210 nan 0.000 0.454 31 A N 3.134 125.989 122.820 0.059 0.000 2.376 31 A HA 0.316 4.633 4.320 -0.005 0.000 0.298 31 A C 0.208 177.808 177.584 0.027 0.000 1.271 31 A CA -0.039 52.016 52.037 0.030 0.000 0.926 31 A CB -0.110 18.897 19.000 0.012 0.000 1.141 31 A HN 0.608 nan 8.150 nan 0.000 0.539 32 S N 2.178 117.897 115.700 0.032 0.000 2.498 32 S HA 0.433 4.900 4.470 -0.005 0.000 0.281 32 S C 1.464 176.075 174.600 0.018 0.000 1.265 32 S CA 1.063 59.283 58.200 0.033 0.000 1.071 32 S CB -0.119 63.100 63.200 0.031 0.000 0.894 32 S HN 2.186 nan 8.310 nan 0.000 0.491 33 G N 4.486 113.293 108.800 0.011 0.000 2.175 33 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.244 33 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.244 33 G C 0.881 175.772 174.900 -0.016 0.000 0.982 33 G CA 0.517 45.617 45.100 0.000 0.000 0.641 33 G HN 0.669 nan 8.290 nan 0.000 0.527 34 R N -0.431 120.048 120.500 -0.034 0.000 2.066 34 R HA 0.116 4.453 4.340 -0.005 0.000 0.232 34 R C 2.582 178.839 176.300 -0.071 0.000 1.131 34 R CA 1.856 57.930 56.100 -0.045 0.000 0.955 34 R CB -0.285 29.983 30.300 -0.055 0.000 0.851 34 R HN 0.504 nan 8.270 nan 0.000 0.432 35 L N 1.434 122.571 121.223 -0.143 0.000 1.976 35 L HA -0.178 4.159 4.340 -0.005 0.000 0.209 35 L C 1.679 178.503 176.870 -0.076 0.000 1.071 35 L CA 2.196 56.933 54.840 -0.171 0.000 0.746 35 L CB -1.271 40.607 42.059 -0.301 0.000 0.890 35 L HN 0.196 nan 8.230 nan 0.000 0.432 36 N N -1.204 117.466 118.700 -0.050 0.000 2.272 36 N HA -0.219 4.518 4.740 -0.005 0.000 0.185 36 N C 1.807 177.317 175.510 -0.001 0.000 1.014 36 N CA 1.129 54.174 53.050 -0.009 0.000 0.870 36 N CB -0.054 38.427 38.487 -0.011 0.000 0.975 36 N HN 0.449 nan 8.380 nan 0.000 0.433 37 Q N -1.092 118.704 119.800 -0.007 0.000 2.389 37 Q HA 0.039 4.376 4.340 -0.005 0.000 0.204 37 Q C 1.214 177.217 176.000 0.004 0.000 0.944 37 Q CA 0.990 56.797 55.803 0.006 0.000 0.908 37 Q CB 0.244 28.988 28.738 0.010 0.000 1.002 37 Q HN 0.497 nan 8.270 nan 0.000 0.493 38 T N 0.352 114.906 114.554 -0.000 0.000 3.010 38 T HA 0.101 4.448 4.350 -0.005 0.000 0.252 38 T C 2.017 176.681 174.700 -0.059 0.000 1.047 38 T CA 0.077 62.183 62.100 0.010 0.000 1.140 38 T CB 0.057 68.978 68.868 0.089 0.000 0.885 38 T HN 0.103 nan 8.240 nan 0.000 0.464 39 I N 1.483 122.020 120.570 -0.055 0.000 2.113 39 I HA -0.214 3.953 4.170 -0.005 0.000 0.242 39 I C 2.328 178.382 176.117 -0.105 0.000 1.064 39 I CA 1.455 62.696 61.300 -0.098 0.000 1.320 39 I CB -0.475 37.477 38.000 -0.080 0.000 1.028 39 I HN 0.185 nan 8.210 nan 0.000 0.406 40 L N -0.040 121.156 121.223 -0.046 0.000 1.988 40 L HA -0.209 4.128 4.340 -0.005 0.000 0.207 40 L C 2.558 179.453 176.870 0.043 0.000 1.071 40 L CA 1.718 56.579 54.840 0.035 0.000 0.744 40 L CB -0.863 41.243 42.059 0.080 0.000 0.893 40 L HN 0.296 nan 8.230 nan 0.000 0.433 41 E N -0.370 119.806 120.200 -0.040 0.000 2.153 41 E HA -0.201 4.146 4.350 -0.005 0.000 0.194 41 E C 1.937 178.402 176.600 -0.225 0.000 0.988 41 E CA 1.854 58.188 56.400 -0.111 0.000 0.811 41 E CB -0.039 29.614 29.700 -0.078 0.000 0.746 41 E HN 0.598 nan 8.360 nan 0.000 0.466 42 T N -3.280 111.120 114.554 -0.256 0.000 3.044 42 T HA 0.138 4.485 4.350 -0.005 0.000 0.250 42 T C 1.839 176.449 174.700 -0.151 0.000 1.081 42 T CA 0.398 62.293 62.100 -0.341 0.000 1.040 42 T CB 0.490 69.026 68.868 -0.552 0.000 0.962 42 T HN 0.121 nan 8.240 nan 0.000 0.506 43 G N 1.317 110.074 108.800 -0.071 0.000 2.394 43 G HA2 -0.141 3.816 3.960 -0.005 0.000 0.214 43 G HA3 -0.141 3.816 3.960 -0.005 0.000 0.214 43 G C 1.806 176.767 174.900 0.101 0.000 1.176 43 G CA 0.855 45.987 45.100 0.054 0.000 0.786 43 G HN 0.527 nan 8.290 nan 0.000 0.533 44 S N -0.229 115.462 115.700 -0.016 0.000 2.400 44 S HA -0.177 4.290 4.470 -0.005 0.000 0.232 44 S C 2.334 176.684 174.600 -0.417 0.000 1.025 44 S CA 2.097 60.016 58.200 -0.469 0.000 0.993 44 S CB -0.220 62.585 63.200 -0.659 0.000 0.808 44 S HN 0.553 nan 8.310 nan 0.000 0.478 45 Q N -1.086 118.424 119.800 -0.485 0.000 2.163 45 Q HA 0.138 4.475 4.340 -0.005 0.000 0.198 45 Q C -0.431 175.056 176.000 -0.855 0.000 0.954 45 Q CA 0.833 56.160 55.803 -0.792 0.000 0.851 45 Q CB 0.178 28.220 28.738 -1.160 0.000 0.928 45 Q HN 0.623 nan 8.270 nan 0.000 0.459 46 F N -0.583 119.286 119.950 -0.135 0.000 2.531 46 F HA 0.511 5.035 4.527 -0.005 0.000 0.333 46 F C 0.516 176.279 175.800 -0.061 0.000 1.292 46 F CA -0.132 57.812 58.000 -0.093 0.000 1.184 46 F CB 1.674 40.610 39.000 -0.106 0.000 1.426 46 F HN 0.149 nan 8.300 nan 0.000 0.559 47 G N 0.077 108.912 108.800 0.058 0.000 2.318 47 G HA2 -0.121 3.836 3.960 -0.005 0.000 0.172 47 G HA3 -0.121 3.836 3.960 -0.005 0.000 0.172 47 G C 0.548 175.472 174.900 0.040 0.000 1.002 47 G CA -0.539 44.594 45.100 0.055 0.000 0.697 47 G HN 0.903 nan 8.290 nan 0.000 0.483 48 G N 0.284 109.093 108.800 0.015 0.000 2.265 48 G HA2 0.592 4.549 3.960 -0.005 0.000 0.240 48 G HA3 0.592 4.549 3.960 -0.005 0.000 0.240 48 G C 0.288 175.169 174.900 -0.032 0.000 1.270 48 G CA 1.122 46.256 45.100 0.057 0.000 0.901 48 G HN 1.673 nan 8.290 nan 0.000 0.507 49 V N -1.235 118.677 119.914 -0.003 0.000 3.258 49 V HA 0.805 4.922 4.120 -0.005 0.000 0.299 49 V C 0.710 176.655 176.094 -0.249 0.000 1.376 49 V CA -0.514 61.709 62.300 -0.128 0.000 1.063 49 V CB 0.908 32.660 31.823 -0.119 0.000 1.103 49 V HN 2.586 nan 8.190 nan 0.000 0.451 50 A N 0.089 122.748 122.820 -0.268 0.000 2.704 50 A HA -0.252 4.065 4.320 -0.005 0.000 0.299 50 A C 0.754 178.273 177.584 -0.109 0.000 1.507 50 A CA 1.441 53.315 52.037 -0.271 0.000 0.776 50 A CB -1.645 16.939 19.000 -0.692 0.000 1.027 50 A HN 1.615 nan 8.150 nan 0.000 0.475 51 R N -0.635 119.801 120.500 -0.107 0.000 2.504 51 R HA 0.142 4.479 4.340 -0.005 0.000 0.291 51 R C 0.862 177.152 176.300 -0.015 0.000 0.974 51 R CA 1.067 57.078 56.100 -0.148 0.000 1.077 51 R CB -0.047 30.143 30.300 -0.183 0.000 0.926 51 R HN 1.021 nan 8.270 nan 0.000 0.407 52 W N 3.534 124.800 121.300 -0.058 0.000 3.005 52 W HA 0.522 5.179 4.660 -0.004 0.000 0.374 52 W C -0.093 176.428 176.519 0.004 0.000 1.076 52 W CA 0.054 57.396 57.345 -0.005 0.000 1.794 52 W CB 0.397 29.895 29.460 0.064 0.000 1.113 52 W HN 0.683 nan 8.180 nan 0.000 0.584 53 G N 0.279 108.992 108.800 -0.144 0.000 2.377 53 G HA2 0.062 4.019 3.960 -0.005 0.000 0.297 53 G HA3 0.062 4.019 3.960 -0.005 0.000 0.297 53 G C -0.388 174.423 174.900 -0.149 0.000 1.547 53 G CA -0.723 44.328 45.100 -0.082 0.000 0.833 53 G HN -0.145 nan 8.290 nan 0.000 0.583 54 Q N -0.434 119.324 119.800 -0.070 0.000 2.325 54 Q HA -0.051 4.286 4.340 -0.005 0.000 0.211 54 Q C 1.125 177.087 176.000 -0.063 0.000 0.988 54 Q CA 1.247 57.013 55.803 -0.063 0.000 0.887 54 Q CB 0.089 28.812 28.738 -0.025 0.000 0.915 54 Q HN 0.523 nan 8.270 nan 0.000 0.440 55 E N -0.962 119.199 120.200 -0.065 0.000 2.366 55 E HA 0.024 4.371 4.350 -0.005 0.000 0.266 55 E C 0.685 177.276 176.600 -0.015 0.000 1.051 55 E CA 0.274 56.675 56.400 0.002 0.000 0.884 55 E CB 1.201 30.947 29.700 0.077 0.000 1.006 55 E HN 0.225 nan 8.360 nan 0.000 0.417 56 S N 2.003 117.768 115.700 0.110 0.000 2.607 56 S HA -0.105 4.362 4.470 -0.005 0.000 0.224 56 S C 1.085 175.829 174.600 0.239 0.000 0.969 56 S CA 0.607 58.869 58.200 0.103 0.000 0.927 56 S CB -0.290 62.964 63.200 0.089 0.000 0.772 56 S HN 0.628 nan 8.310 nan 0.000 0.533 57 H N -0.240 118.879 119.070 0.081 0.000 2.893 57 H HA 0.390 4.943 4.556 -0.005 0.000 0.270 57 H C -0.325 174.853 175.328 -0.250 0.000 1.095 57 H CA -0.367 55.689 56.048 0.014 0.000 1.186 57 H CB -0.328 29.505 29.762 0.119 0.000 1.562 57 H HN 0.459 nan 8.280 nan 0.000 0.536 58 E N 1.629 121.394 120.200 -0.724 0.000 2.122 58 E HA 0.291 4.638 4.350 -0.005 0.000 0.288 58 E C -1.144 174.490 176.600 -1.610 0.000 1.260 58 E CA -0.372 55.118 56.400 -1.518 0.000 1.344 58 E CB -0.182 28.806 29.700 -1.188 0.000 1.337 58 E HN 0.453 nan 8.360 nan 0.000 0.484 59 F N -2.405 116.562 119.950 -1.638 0.000 2.744 59 F HA 0.645 5.168 4.527 -0.005 0.000 0.311 59 F C -0.262 175.265 175.800 -0.454 0.000 1.144 59 F CA -1.302 56.132 58.000 -0.943 0.000 0.938 59 F CB 0.589 39.255 39.000 -0.556 0.000 1.292 59 F HN -0.025 nan 8.300 nan 0.000 0.444 60 G N 1.510 110.186 108.800 -0.207 0.000 2.705 60 G HA2 0.710 4.667 3.960 -0.005 0.000 0.299 60 G HA3 0.710 4.667 3.960 -0.005 0.000 0.299 60 G C -1.362 173.520 174.900 -0.030 0.000 1.315 60 G CA -1.162 43.880 45.100 -0.097 0.000 1.045 60 G HN 0.585 nan 8.290 nan 0.000 0.517 61 M N -0.022 119.635 119.600 0.096 0.000 2.528 61 M HA 0.527 5.004 4.480 -0.005 0.000 0.321 61 M C -0.490 175.896 176.300 0.143 0.000 1.153 61 M CA -0.707 54.647 55.300 0.091 0.000 0.951 61 M CB 2.195 34.818 32.600 0.039 0.000 1.705 61 M HN 0.598 nan 8.290 nan 0.000 0.451 62 R N 1.678 122.235 120.500 0.095 0.000 2.625 62 R HA 0.404 4.741 4.340 -0.005 0.000 0.286 62 R C -1.128 175.209 176.300 0.061 0.000 1.406 62 R CA -0.236 55.917 56.100 0.088 0.000 1.052 62 R CB 1.097 31.450 30.300 0.089 0.000 1.203 62 R HN 0.783 nan 8.270 nan 0.000 0.502 63 R N 6.333 126.865 120.500 0.053 0.000 2.607 63 R HA 0.275 4.612 4.340 -0.005 0.000 0.278 63 R C -1.144 175.175 176.300 0.033 0.000 1.637 63 R CA -0.416 55.712 56.100 0.046 0.000 1.325 63 R CB 0.588 30.918 30.300 0.049 0.000 1.211 63 R HN 0.467 nan 8.270 nan 0.000 0.565 64 L N 2.550 123.787 121.223 0.024 0.000 2.395 64 L HA 0.446 4.783 4.340 -0.005 0.000 0.269 64 L C 0.881 177.775 176.870 0.040 0.000 1.133 64 L CA -0.599 54.243 54.840 0.004 0.000 0.812 64 L CB 1.258 43.300 42.059 -0.028 0.000 1.125 64 L HN 0.546 nan 8.230 nan 0.000 0.452 65 A N 1.941 124.783 122.820 0.036 0.000 2.565 65 A HA 0.351 4.668 4.320 -0.005 0.000 0.237 65 A C 1.334 179.125 177.584 0.345 0.000 1.053 65 A CA 0.662 52.771 52.037 0.120 0.000 0.755 65 A CB -0.392 18.557 19.000 -0.084 0.000 0.980 65 A HN 1.166 nan 8.150 nan 0.000 0.506 66 G N 1.505 110.590 108.800 0.474 0.000 2.245 66 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.264 66 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.264 66 G C 0.747 175.796 174.900 0.249 0.000 0.985 66 G CA 1.505 46.877 45.100 0.453 0.000 0.625 66 G HN 2.129 nan 8.290 nan 0.000 0.536 67 T N -1.890 112.768 114.554 0.173 0.000 2.726 67 T HA 0.665 5.012 4.350 -0.005 0.000 0.294 67 T C 1.854 176.607 174.700 0.089 0.000 1.013 67 T CA 0.617 62.782 62.100 0.109 0.000 0.996 67 T CB 1.306 70.217 68.868 0.072 0.000 1.016 67 T HN 1.410 nan 8.240 nan 0.000 0.529 68 A N 0.396 123.262 122.820 0.077 0.000 1.940 68 A HA 0.012 4.329 4.320 -0.005 0.000 0.219 68 A C 2.387 180.008 177.584 0.063 0.000 1.176 68 A CA 1.509 53.590 52.037 0.073 0.000 0.631 68 A CB -1.121 17.922 19.000 0.071 0.000 0.814 68 A HN 0.818 nan 8.150 nan 0.000 0.446 69 L N -0.886 120.377 121.223 0.066 0.000 2.044 69 L HA -0.154 4.183 4.340 -0.005 0.000 0.205 69 L C 2.478 179.340 176.870 -0.014 0.000 1.075 69 L CA 1.464 56.347 54.840 0.071 0.000 0.747 69 L CB -0.732 41.392 42.059 0.109 0.000 0.903 69 L HN 0.357 nan 8.230 nan 0.000 0.435 70 D N 0.491 120.892 120.400 0.002 0.000 2.133 70 D HA -0.195 4.442 4.640 -0.005 0.000 0.192 70 D C 2.041 178.267 176.300 -0.122 0.000 1.001 70 D CA 1.764 55.742 54.000 -0.037 0.000 0.844 70 D CB -0.174 40.650 40.800 0.039 0.000 0.944 70 D HN 0.268 nan 8.370 nan 0.000 0.447 71 G N 0.190 108.949 108.800 -0.069 0.000 2.433 71 G HA2 -0.158 3.799 3.960 -0.005 0.000 0.216 71 G HA3 -0.158 3.799 3.960 -0.005 0.000 0.216 71 G C 1.805 176.659 174.900 -0.076 0.000 1.186 71 G CA 1.724 46.786 45.100 -0.064 0.000 0.779 71 G HN 0.474 nan 8.290 nan 0.000 0.543 72 A N 0.266 123.023 122.820 -0.104 0.000 1.917 72 A HA -0.118 4.199 4.320 -0.005 0.000 0.219 72 A C 2.345 179.534 177.584 -0.658 0.000 1.182 72 A CA 2.536 54.426 52.037 -0.245 0.000 0.633 72 A CB -0.419 18.502 19.000 -0.133 0.000 0.819 72 A HN 0.411 nan 8.150 nan 0.000 0.448 73 M N -0.161 119.008 119.600 -0.719 0.000 2.117 73 M HA -0.091 4.386 4.480 -0.005 0.000 0.262 73 M C 1.992 178.180 176.300 -0.186 0.000 1.065 73 M CA 1.668 56.568 55.300 -0.666 0.000 1.114 73 M CB -0.539 31.844 32.600 -0.361 0.000 1.361 73 M HN 0.396 nan 8.290 nan 0.000 0.408 74 R N -0.187 120.212 120.500 -0.168 0.000 2.115 74 R HA -0.108 4.229 4.340 -0.005 0.000 0.230 74 R C 1.708 178.132 176.300 0.206 0.000 1.111 74 R CA 1.362 57.427 56.100 -0.058 0.000 0.976 74 R CB -0.476 29.485 30.300 -0.564 0.000 0.870 74 R HN 0.411 nan 8.270 nan 0.000 0.445 75 D N -0.207 120.295 120.400 0.171 0.000 2.084 75 D HA -0.208 4.429 4.640 -0.005 0.000 0.194 75 D C 1.372 177.788 176.300 0.193 0.000 0.990 75 D CA 0.953 55.082 54.000 0.216 0.000 0.826 75 D CB -0.424 40.469 40.800 0.155 0.000 0.971 75 D HN 0.234 nan 8.370 nan 0.000 0.453 76 W N 0.826 122.113 121.300 -0.021 0.000 2.302 76 W HA -0.325 4.332 4.660 -0.004 0.000 0.320 76 W C 2.193 178.769 176.519 0.095 0.000 1.241 76 W CA 1.797 59.164 57.345 0.037 0.000 1.264 76 W CB -0.742 28.726 29.460 0.014 0.000 1.154 76 W HN -0.016 nan 8.180 nan 0.000 0.483 77 F N 1.335 121.467 119.950 0.303 0.000 2.065 77 F HA -0.323 4.201 4.527 -0.005 0.000 0.298 77 F C 2.830 178.606 175.800 -0.039 0.000 1.112 77 F CA 3.060 61.142 58.000 0.136 0.000 1.212 77 F CB -1.392 37.706 39.000 0.164 0.000 0.975 77 F HN -0.033 nan 8.300 nan 0.000 0.476 78 T N -0.535 114.016 114.554 -0.006 0.000 2.788 78 T HA -0.247 4.100 4.350 -0.005 0.000 0.268 78 T C 2.102 176.680 174.700 -0.203 0.000 1.044 78 T CA 1.815 63.827 62.100 -0.148 0.000 1.139 78 T CB -0.833 68.085 68.868 0.083 0.000 0.867 78 T HN 0.501 nan 8.240 nan 0.000 0.454 79 N N -0.005 118.593 118.700 -0.169 0.000 2.381 79 N HA -0.102 4.635 4.740 -0.005 0.000 0.182 79 N C 1.746 177.063 175.510 -0.322 0.000 1.025 79 N CA 0.904 53.832 53.050 -0.205 0.000 0.888 79 N CB -0.021 38.371 38.487 -0.159 0.000 0.965 79 N HN 0.512 nan 8.380 nan 0.000 0.438 80 E N 0.520 120.426 120.200 -0.491 0.000 2.033 80 E HA -0.061 4.286 4.350 -0.005 0.000 0.189 80 E C 2.261 178.643 176.600 -0.364 0.000 0.979 80 E CA 0.475 56.561 56.400 -0.524 0.000 0.802 80 E CB -0.583 28.653 29.700 -0.773 0.000 0.763 80 E HN 0.380 nan 8.360 nan 0.000 0.449 81 C N 1.321 120.355 119.300 -0.444 0.000 2.413 81 C HA -0.126 4.331 4.460 -0.005 0.000 0.277 81 C C 2.582 177.466 174.990 -0.175 0.000 1.228 81 C CA 0.789 59.603 59.018 -0.340 0.000 1.731 81 C CB -0.881 26.543 27.740 -0.527 0.000 2.042 81 C HN 0.513 nan 8.230 nan 0.000 0.468 82 E N 0.950 121.044 120.200 -0.176 0.000 2.085 82 E HA -0.200 4.147 4.350 -0.005 0.000 0.194 82 E C 2.188 178.741 176.600 -0.078 0.000 0.994 82 E CA 1.786 58.124 56.400 -0.103 0.000 0.801 82 E CB -0.209 29.434 29.700 -0.094 0.000 0.743 82 E HN 0.802 nan 8.360 nan 0.000 0.453 83 S N 0.216 115.858 115.700 -0.097 0.000 2.561 83 S HA 0.015 4.482 4.470 -0.005 0.000 0.225 83 S C 1.614 176.194 174.600 -0.033 0.000 0.977 83 S CA 0.251 58.410 58.200 -0.069 0.000 0.926 83 S CB -0.105 63.043 63.200 -0.087 0.000 0.769 83 S HN 0.169 nan 8.310 nan 0.000 0.533 84 L N 1.057 122.271 121.223 -0.014 0.000 2.611 84 L HA 0.349 4.686 4.340 -0.005 0.000 0.229 84 L C 1.580 178.507 176.870 0.094 0.000 1.137 84 L CA 0.219 55.109 54.840 0.083 0.000 0.901 84 L CB -0.740 41.400 42.059 0.135 0.000 1.098 84 L HN 0.552 nan 8.230 nan 0.000 0.456 85 G N -0.042 108.761 108.800 0.004 0.000 2.198 85 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.257 85 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.257 85 G C 0.157 175.020 174.900 -0.062 0.000 1.042 85 G CA -0.081 44.989 45.100 -0.049 0.000 0.791 85 G HN 0.362 nan 8.290 nan 0.000 0.502 86 C N -0.098 119.199 119.300 -0.005 0.000 2.536 86 C HA 0.624 5.081 4.460 -0.005 0.000 0.396 86 C C 0.871 175.855 174.990 -0.010 0.000 1.279 86 C CA -0.714 58.314 59.018 0.016 0.000 2.148 86 C CB 1.250 29.009 27.740 0.032 0.000 2.584 86 C HN 0.616 nan 8.230 nan 0.000 0.579 87 K N 2.153 122.559 120.400 0.010 0.000 2.267 87 K HA 0.417 4.734 4.320 -0.005 0.000 0.282 87 K C -0.907 175.719 176.600 0.043 0.000 1.078 87 K CA -0.046 56.251 56.287 0.016 0.000 0.903 87 K CB 0.241 32.753 32.500 0.019 0.000 1.111 87 K HN 0.507 nan 8.250 nan 0.000 0.475 88 V N 6.317 126.250 119.914 0.031 0.000 2.368 88 V HA 0.227 4.344 4.120 -0.005 0.000 0.266 88 V C 0.131 176.285 176.094 0.100 0.000 1.045 88 V CA -0.520 61.820 62.300 0.066 0.000 0.899 88 V CB 0.493 32.336 31.823 0.033 0.000 1.006 88 V HN 0.644 nan 8.190 nan 0.000 0.470 89 K N 3.783 124.275 120.400 0.154 0.000 2.156 89 K HA 0.681 4.998 4.320 -0.005 0.000 0.271 89 K C -1.010 175.725 176.600 0.225 0.000 0.995 89 K CA -0.610 55.767 56.287 0.149 0.000 0.890 89 K CB 2.315 34.882 32.500 0.112 0.000 1.073 89 K HN 0.426 nan 8.250 nan 0.000 0.454 90 V N 3.472 123.487 119.914 0.168 0.000 2.444 90 V HA 0.079 4.196 4.120 -0.005 0.000 0.294 90 V C -0.146 176.044 176.094 0.161 0.000 1.022 90 V CA -1.021 61.400 62.300 0.201 0.000 0.850 90 V CB 1.524 33.435 31.823 0.147 0.000 0.992 90 V HN 0.853 nan 8.190 nan 0.000 0.426 91 D N 3.822 124.353 120.400 0.217 0.000 2.466 91 D HA 0.241 4.878 4.640 -0.005 0.000 0.262 91 D C 0.773 177.170 176.300 0.161 0.000 1.177 91 D CA -0.742 53.365 54.000 0.177 0.000 1.035 91 D CB 1.032 41.969 40.800 0.228 0.000 1.105 91 D HN 0.316 nan 8.370 nan 0.000 0.551 92 K N -0.983 119.508 120.400 0.152 0.000 2.360 92 K HA -0.028 4.289 4.320 -0.005 0.000 0.201 92 K C 1.106 177.823 176.600 0.195 0.000 1.046 92 K CA 0.538 56.928 56.287 0.171 0.000 0.945 92 K CB -0.139 32.466 32.500 0.174 0.000 0.750 92 K HN 0.263 nan 8.250 nan 0.000 0.464 93 I N -0.366 120.294 120.570 0.150 0.000 3.928 93 I HA 0.151 4.318 4.170 -0.005 0.000 0.335 93 I C 0.792 176.903 176.117 -0.011 0.000 1.325 93 I CA 0.237 61.599 61.300 0.102 0.000 1.107 93 I CB 0.280 38.367 38.000 0.144 0.000 1.014 93 I HN 0.316 nan 8.210 nan 0.000 0.400 94 G N 0.670 109.493 108.800 0.037 0.000 2.175 94 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.244 94 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.244 94 G C 0.268 175.270 174.900 0.170 0.000 0.982 94 G CA 0.041 45.151 45.100 0.016 0.000 0.641 94 G HN 0.395 nan 8.290 nan 0.000 0.527 95 N N 0.940 119.786 118.700 0.243 0.000 2.454 95 N HA 0.415 5.152 4.740 -0.005 0.000 0.260 95 N C 0.574 176.163 175.510 0.132 0.000 1.218 95 N CA 0.734 53.877 53.050 0.154 0.000 0.904 95 N CB 0.397 39.020 38.487 0.226 0.000 1.065 95 N HN 0.468 nan 8.380 nan 0.000 0.462 96 M N 1.809 121.361 119.600 -0.080 0.000 2.404 96 M HA 0.445 4.922 4.480 -0.005 0.000 0.338 96 M C -0.916 175.290 176.300 -0.157 0.000 1.150 96 M CA -0.495 54.851 55.300 0.076 0.000 1.016 96 M CB 1.175 33.880 32.600 0.176 0.000 1.672 96 M HN 0.237 nan 8.290 nan 0.000 0.448 97 F N 1.502 121.465 119.950 0.021 0.000 2.500 97 F HA 0.567 5.091 4.527 -0.005 0.000 0.349 97 F C -0.004 175.840 175.800 0.074 0.000 1.127 97 F CA -1.033 56.969 58.000 0.004 0.000 0.998 97 F CB 1.333 40.321 39.000 -0.021 0.000 1.237 97 F HN 0.612 nan 8.300 nan 0.000 0.439 98 A N 3.545 126.497 122.820 0.221 0.000 2.279 98 A HA 0.656 4.973 4.320 -0.005 0.000 0.306 98 A C -0.605 177.085 177.584 0.178 0.000 1.300 98 A CA -0.489 51.633 52.037 0.142 0.000 0.925 98 A CB 0.034 19.040 19.000 0.011 0.000 1.152 98 A HN 0.485 nan 8.150 nan 0.000 0.544 99 V N 3.920 123.937 119.914 0.172 0.000 2.333 99 V HA 0.172 4.289 4.120 -0.005 0.000 0.274 99 V C -0.516 175.698 176.094 0.200 0.000 1.028 99 V CA -0.398 62.019 62.300 0.196 0.000 0.851 99 V CB 0.380 32.297 31.823 0.158 0.000 1.000 99 V HN 0.758 nan 8.190 nan 0.000 0.456 100 Y N 8.505 128.881 120.300 0.126 0.000 2.313 100 Y HA 0.501 5.048 4.550 -0.005 0.000 0.332 100 Y C -2.075 173.897 175.900 0.120 0.000 1.071 100 Y CA -2.563 55.614 58.100 0.128 0.000 1.169 100 Y CB 1.854 40.431 38.460 0.196 0.000 1.192 100 Y HN 0.449 nan 8.280 nan 0.000 0.487 101 P HA 0.183 nan 4.420 nan 0.000 0.276 101 P C -0.144 177.125 177.300 -0.053 0.000 1.243 101 P CA 0.073 63.105 63.100 -0.115 0.000 0.768 101 P CB 1.252 32.834 31.700 -0.197 0.000 0.856 102 G N 2.590 111.405 108.800 0.024 0.000 2.531 102 G HA2 0.211 4.168 3.960 -0.005 0.000 0.281 102 G HA3 0.211 4.168 3.960 -0.005 0.000 0.281 102 G C 0.764 175.611 174.900 -0.090 0.000 1.382 102 G CA -0.389 44.706 45.100 -0.010 0.000 1.045 102 G HN 0.382 nan 8.290 nan 0.000 0.533 103 K N -0.835 119.469 120.400 -0.159 0.000 2.137 103 K HA 0.076 4.393 4.320 -0.005 0.000 0.202 103 K C 1.548 178.040 176.600 -0.179 0.000 1.052 103 K CA 1.093 57.270 56.287 -0.182 0.000 0.961 103 K CB 0.104 32.467 32.500 -0.229 0.000 0.741 103 K HN 0.403 nan 8.250 nan 0.000 0.452 104 N N -0.322 118.226 118.700 -0.253 0.000 2.187 104 N HA 0.110 4.847 4.740 -0.005 0.000 0.212 104 N C 0.538 176.050 175.510 0.002 0.000 1.152 104 N CA 0.604 53.538 53.050 -0.193 0.000 0.872 104 N CB 1.291 39.517 38.487 -0.435 0.000 1.025 104 N HN 0.336 nan 8.380 nan 0.000 0.514 105 G N 1.610 110.430 108.800 0.034 0.000 2.602 105 G HA2 -0.329 3.628 3.960 -0.005 0.000 0.310 105 G HA3 -0.329 3.628 3.960 -0.005 0.000 0.310 105 G C 0.466 175.499 174.900 0.222 0.000 1.183 105 G CA 0.543 45.707 45.100 0.108 0.000 0.979 105 G HN 0.773 nan 8.290 nan 0.000 0.545 106 G N -0.656 108.259 108.800 0.192 0.000 2.806 106 G HA2 -0.009 3.948 3.960 -0.005 0.000 0.236 106 G HA3 -0.009 3.948 3.960 -0.005 0.000 0.236 106 G C 0.073 175.069 174.900 0.161 0.000 1.387 106 G CA 0.826 46.036 45.100 0.184 0.000 0.884 106 G HN 1.456 nan 8.290 nan 0.000 0.560 107 K N 1.760 122.239 120.400 0.132 0.000 2.511 107 K HA 0.191 4.508 4.320 -0.005 0.000 0.280 107 K C -1.780 174.938 176.600 0.197 0.000 1.008 107 K CA -0.047 56.331 56.287 0.151 0.000 1.050 107 K CB 0.394 32.981 32.500 0.145 0.000 0.889 107 K HN 0.404 nan 8.250 nan 0.000 0.484 108 P HA 0.043 nan 4.420 nan 0.000 0.277 108 P C -0.790 176.682 177.300 0.286 0.000 1.240 108 P CA -0.460 62.796 63.100 0.260 0.000 0.798 108 P CB 0.778 32.631 31.700 0.255 0.000 0.979 109 T N 1.238 115.987 114.554 0.324 0.000 2.749 109 T HA 0.485 4.832 4.350 -0.005 0.000 0.295 109 T C 0.302 175.179 174.700 0.295 0.000 0.936 109 T CA -0.086 62.216 62.100 0.336 0.000 1.060 109 T CB 0.341 69.472 68.868 0.438 0.000 0.904 109 T HN 0.469 nan 8.240 nan 0.000 0.500 110 A N 3.051 126.032 122.820 0.268 0.000 2.312 110 A HA 0.754 5.071 4.320 -0.005 0.000 0.326 110 A C 0.334 178.047 177.584 0.215 0.000 1.172 110 A CA -0.669 51.520 52.037 0.253 0.000 0.821 110 A CB 1.182 20.360 19.000 0.297 0.000 1.166 110 A HN 0.701 nan 8.150 nan 0.000 0.493 111 T N 0.231 114.869 114.554 0.141 0.000 2.876 111 T HA 0.762 5.109 4.350 -0.005 0.000 0.289 111 T C -0.254 174.469 174.700 0.039 0.000 1.014 111 T CA 0.305 62.430 62.100 0.042 0.000 0.986 111 T CB 1.370 70.261 68.868 0.038 0.000 1.021 111 T HN 2.088 nan 8.240 nan 0.000 0.458 112 G N 1.550 110.366 108.800 0.026 0.000 2.377 112 G HA2 0.511 4.468 3.960 -0.005 0.000 0.297 112 G HA3 0.511 4.468 3.960 -0.005 0.000 0.297 112 G C -0.962 174.093 174.900 0.258 0.000 1.547 112 G CA 0.149 45.308 45.100 0.098 0.000 0.833 112 G HN 0.867 nan 8.290 nan 0.000 0.583 113 S N -1.474 114.333 115.700 0.178 0.000 4.199 113 S HA 0.818 5.285 4.470 -0.005 0.000 0.257 113 S C -0.996 173.776 174.600 0.286 0.000 1.079 113 S CA 0.141 58.491 58.200 0.251 0.000 1.498 113 S CB 0.577 63.794 63.200 0.027 0.000 1.260 113 S HN 1.403 nan 8.310 nan 0.000 0.749 114 H N -0.418 118.748 119.070 0.160 0.000 2.768 114 H HA 0.644 5.197 4.556 -0.005 0.000 0.371 114 H C -0.208 175.118 175.328 -0.003 0.000 1.151 114 H CA -0.831 55.274 56.048 0.095 0.000 1.165 114 H CB 0.747 30.591 29.762 0.137 0.000 1.722 114 H HN 0.339 nan 8.280 nan 0.000 0.543 115 L N 0.467 121.721 121.223 0.052 0.000 2.556 115 L HA 0.089 4.426 4.340 -0.005 0.000 0.226 115 L C 0.410 177.307 176.870 0.045 0.000 1.089 115 L CA -0.002 54.820 54.840 -0.031 0.000 0.864 115 L CB -0.009 41.972 42.059 -0.131 0.000 1.067 115 L HN 0.768 nan 8.230 nan 0.000 0.477 116 D N -0.112 120.357 120.400 0.115 0.000 2.383 116 D HA 0.235 4.872 4.640 -0.005 0.000 0.248 116 D C 0.133 176.509 176.300 0.128 0.000 1.170 116 D CA -0.004 54.043 54.000 0.077 0.000 0.977 116 D CB 1.611 42.416 40.800 0.008 0.000 1.120 116 D HN -0.043 nan 8.370 nan 0.000 0.481 117 T N -3.387 111.201 114.554 0.056 0.000 2.804 117 T HA 0.281 4.628 4.350 -0.005 0.000 0.290 117 T C -0.078 174.607 174.700 -0.026 0.000 1.099 117 T CA -0.947 61.185 62.100 0.054 0.000 1.011 117 T CB 1.714 70.619 68.868 0.062 0.000 1.291 117 T HN 0.330 nan 8.240 nan 0.000 0.523 118 Q N 0.516 120.279 119.800 -0.060 0.000 2.396 118 Q HA 0.280 4.617 4.340 -0.005 0.000 0.221 118 Q C -1.676 174.298 176.000 -0.044 0.000 1.025 118 Q CA -1.854 53.876 55.803 -0.122 0.000 0.946 118 Q CB 0.536 29.133 28.738 -0.235 0.000 1.224 118 Q HN 0.432 nan 8.270 nan 0.000 0.539 119 P HA -0.175 nan 4.420 nan 0.000 0.214 119 P C -0.511 176.815 177.300 0.043 0.000 1.169 119 P CA 1.642 64.736 63.100 -0.011 0.000 0.908 119 P CB 0.274 31.953 31.700 -0.035 0.000 0.791 120 E N -0.556 119.630 120.200 -0.024 0.000 2.145 120 E HA 0.598 4.945 4.350 -0.005 0.000 0.262 120 E C -0.757 175.798 176.600 -0.075 0.000 0.883 120 E CA -0.650 55.693 56.400 -0.096 0.000 0.748 120 E CB 1.747 31.126 29.700 -0.536 0.000 1.140 120 E HN 0.018 nan 8.360 nan 0.000 0.417 121 A N 2.326 125.235 122.820 0.148 0.000 2.566 121 A HA 0.838 5.155 4.320 -0.005 0.000 0.292 121 A C -0.132 177.575 177.584 0.206 0.000 1.112 121 A CA -0.496 51.632 52.037 0.152 0.000 0.707 121 A CB 1.705 20.775 19.000 0.117 0.000 1.302 121 A HN 0.573 nan 8.150 nan 0.000 0.409 122 G N -0.719 108.174 108.800 0.154 0.000 2.535 122 G HA2 0.490 4.447 3.960 -0.005 0.000 0.303 122 G HA3 0.490 4.447 3.960 -0.005 0.000 0.303 122 G C 0.121 174.972 174.900 -0.082 0.000 1.237 122 G CA -0.530 44.624 45.100 0.090 0.000 0.986 122 G HN 0.701 nan 8.290 nan 0.000 0.494 123 K N -0.954 119.224 120.400 -0.370 0.000 2.459 123 K HA 0.115 4.432 4.320 -0.005 0.000 0.193 123 K C 0.744 176.964 176.600 -0.634 0.000 1.030 123 K CA 0.802 56.699 56.287 -0.650 0.000 1.026 123 K CB 0.138 31.976 32.500 -1.104 0.000 0.809 123 K HN 0.614 nan 8.250 nan 0.000 0.504 124 Y N -0.540 119.701 120.300 -0.099 0.000 2.589 124 Y HA 0.106 4.653 4.550 -0.005 0.000 0.271 124 Y C 0.532 176.302 175.900 -0.217 0.000 1.107 124 Y CA -1.016 56.992 58.100 -0.153 0.000 1.273 124 Y CB 0.265 38.631 38.460 -0.156 0.000 1.266 124 Y HN -0.082 nan 8.280 nan 0.000 0.504 125 D N 0.981 121.373 120.400 -0.014 0.000 2.487 125 D HA 0.161 4.798 4.640 -0.005 0.000 0.243 125 D C 1.408 177.571 176.300 -0.228 0.000 1.154 125 D CA 1.894 55.840 54.000 -0.090 0.000 0.876 125 D CB 0.884 41.800 40.800 0.194 0.000 1.161 125 D HN 0.546 nan 8.370 nan 0.000 0.478 126 G N 4.317 112.736 108.800 -0.634 0.000 2.934 126 G HA2 -0.418 3.539 3.960 -0.005 0.000 0.231 126 G HA3 -0.418 3.539 3.960 -0.005 0.000 0.231 126 G C 1.619 176.206 174.900 -0.521 0.000 1.235 126 G CA 0.628 45.115 45.100 -1.023 0.000 0.812 126 G HN 0.600 nan 8.290 nan 0.000 0.521 127 I N 0.853 121.222 120.570 -0.334 0.000 2.208 127 I HA -0.189 3.978 4.170 -0.005 0.000 0.245 127 I C 2.722 178.740 176.117 -0.165 0.000 1.097 127 I CA 1.730 62.907 61.300 -0.205 0.000 1.363 127 I CB -0.428 37.476 38.000 -0.159 0.000 1.051 127 I HN 0.398 nan 8.210 nan 0.000 0.413 128 L N 1.362 122.487 121.223 -0.164 0.000 1.997 128 L HA -0.185 4.152 4.340 -0.005 0.000 0.216 128 L C 2.341 179.159 176.870 -0.086 0.000 1.074 128 L CA 2.490 57.267 54.840 -0.105 0.000 0.763 128 L CB -1.111 40.888 42.059 -0.101 0.000 0.890 128 L HN 0.204 nan 8.230 nan 0.000 0.434 129 G N -1.547 107.189 108.800 -0.106 0.000 2.471 129 G HA2 -0.171 3.787 3.960 -0.005 0.000 0.219 129 G HA3 -0.171 3.787 3.960 -0.005 0.000 0.219 129 G C 1.584 176.467 174.900 -0.028 0.000 1.125 129 G CA 0.901 45.980 45.100 -0.035 0.000 0.775 129 G HN 0.431 nan 8.290 nan 0.000 0.548 130 V N 0.211 120.083 119.914 -0.069 0.000 2.379 130 V HA 0.125 4.242 4.120 -0.005 0.000 0.243 130 V C 2.617 178.710 176.094 -0.002 0.000 1.035 130 V CA 1.159 63.412 62.300 -0.079 0.000 1.035 130 V CB -0.212 31.485 31.823 -0.210 0.000 0.673 130 V HN 0.316 nan 8.190 nan 0.000 0.457 131 L N 0.805 122.025 121.223 -0.005 0.000 2.109 131 L HA 0.047 4.384 4.340 -0.005 0.000 0.207 131 L C 2.950 179.806 176.870 -0.023 0.000 1.086 131 L CA 1.394 56.262 54.840 0.047 0.000 0.760 131 L CB -1.021 41.059 42.059 0.034 0.000 0.910 131 L HN 0.424 nan 8.230 nan 0.000 0.437 132 A N 0.794 123.585 122.820 -0.047 0.000 1.997 132 A HA -0.204 4.113 4.320 -0.005 0.000 0.221 132 A C 2.404 180.005 177.584 0.029 0.000 1.172 132 A CA 1.951 53.971 52.037 -0.029 0.000 0.645 132 A CB -1.288 17.752 19.000 0.066 0.000 0.813 132 A HN 0.466 nan 8.150 nan 0.000 0.454 133 G N -0.430 108.390 108.800 0.032 0.000 2.421 133 G HA2 -0.201 3.756 3.960 -0.005 0.000 0.216 133 G HA3 -0.201 3.756 3.960 -0.005 0.000 0.216 133 G C 1.573 176.485 174.900 0.021 0.000 1.171 133 G CA 0.928 46.052 45.100 0.040 0.000 0.775 133 G HN 0.435 nan 8.290 nan 0.000 0.543 134 L N 0.045 121.313 121.223 0.074 0.000 1.990 134 L HA -0.124 4.213 4.340 -0.005 0.000 0.213 134 L C 3.029 179.846 176.870 -0.088 0.000 1.072 134 L CA 1.651 56.513 54.840 0.037 0.000 0.755 134 L CB -0.255 41.883 42.059 0.131 0.000 0.889 134 L HN 0.229 nan 8.230 nan 0.000 0.432 135 E N -0.635 119.460 120.200 -0.174 0.000 2.153 135 E HA -0.178 4.169 4.350 -0.005 0.000 0.194 135 E C 2.171 178.671 176.600 -0.167 0.000 0.988 135 E CA 1.155 57.358 56.400 -0.328 0.000 0.811 135 E CB -0.124 29.066 29.700 -0.850 0.000 0.746 135 E HN 0.392 nan 8.360 nan 0.000 0.466 136 V N 1.578 121.468 119.914 -0.039 0.000 2.261 136 V HA -0.259 3.858 4.120 -0.005 0.000 0.246 136 V C 2.493 178.215 176.094 -0.621 0.000 1.047 136 V CA 1.491 63.661 62.300 -0.216 0.000 1.015 136 V CB -0.532 31.101 31.823 -0.316 0.000 0.642 136 V HN 0.232 nan 8.190 nan 0.000 0.446 137 L N -0.699 120.243 121.223 -0.468 0.000 2.093 137 L HA -0.123 4.214 4.340 -0.005 0.000 0.208 137 L C 2.726 179.410 176.870 -0.310 0.000 1.085 137 L CA 1.411 55.933 54.840 -0.530 0.000 0.755 137 L CB -0.691 41.156 42.059 -0.353 0.000 0.904 137 L HN 0.233 nan 8.230 nan 0.000 0.435 138 R N -0.399 119.994 120.500 -0.177 0.000 2.120 138 R HA -0.114 4.223 4.340 -0.005 0.000 0.234 138 R C 2.307 178.585 176.300 -0.035 0.000 1.123 138 R CA 1.770 57.824 56.100 -0.077 0.000 0.975 138 R CB -0.543 29.712 30.300 -0.075 0.000 0.866 138 R HN 0.337 nan 8.270 nan 0.000 0.446 139 T N 0.723 115.234 114.554 -0.072 0.000 2.770 139 T HA -0.063 4.284 4.350 -0.005 0.000 0.263 139 T C 1.566 176.339 174.700 0.122 0.000 1.039 139 T CA 1.139 63.246 62.100 0.012 0.000 1.142 139 T CB -0.316 68.568 68.868 0.026 0.000 0.868 139 T HN 0.177 nan 8.240 nan 0.000 0.435 140 F N 1.435 121.366 119.950 -0.032 0.000 2.087 140 F HA -0.220 4.304 4.527 -0.005 0.000 0.299 140 F C 2.685 178.563 175.800 0.130 0.000 1.100 140 F CA 1.174 59.199 58.000 0.040 0.000 1.226 140 F CB -0.175 38.754 39.000 -0.118 0.000 0.983 140 F HN 0.106 nan 8.300 nan 0.000 0.479 141 K N 0.398 120.977 120.400 0.298 0.000 2.103 141 K HA -0.165 4.152 4.320 -0.005 0.000 0.204 141 K C 1.549 178.255 176.600 0.175 0.000 1.052 141 K CA 1.507 57.959 56.287 0.273 0.000 0.945 141 K CB -0.115 32.539 32.500 0.257 0.000 0.722 141 K HN 0.070 nan 8.250 nan 0.000 0.443 142 D N 0.852 121.333 120.400 0.136 0.000 2.123 142 D HA -0.142 4.495 4.640 -0.005 0.000 0.196 142 D C 1.082 177.450 176.300 0.112 0.000 0.992 142 D CA 1.028 55.089 54.000 0.102 0.000 0.833 142 D CB -0.102 40.745 40.800 0.077 0.000 0.954 142 D HN 0.292 nan 8.370 nan 0.000 0.455 143 N N 0.810 119.602 118.700 0.153 0.000 2.270 143 N HA -0.017 4.720 4.740 -0.005 0.000 0.198 143 N C -0.293 175.319 175.510 0.171 0.000 1.117 143 N CA -0.048 53.094 53.050 0.153 0.000 0.845 143 N CB 0.374 38.963 38.487 0.169 0.000 0.980 143 N HN 0.099 nan 8.380 nan 0.000 0.486 144 N N 0.882 119.684 118.700 0.169 0.000 2.716 144 N HA -0.265 4.472 4.740 -0.005 0.000 0.250 144 N C -0.745 174.848 175.510 0.138 0.000 1.033 144 N CA 0.719 53.852 53.050 0.138 0.000 0.727 144 N CB -1.644 36.890 38.487 0.078 0.000 0.950 144 N HN 0.489 nan 8.380 nan 0.000 0.541 145 Y N 0.146 120.491 120.300 0.076 0.000 2.316 145 Y HA 0.366 4.913 4.550 -0.005 0.000 0.331 145 Y C 0.119 175.967 175.900 -0.086 0.000 1.083 145 Y CA -0.384 57.703 58.100 -0.021 0.000 1.206 145 Y CB 0.973 39.417 38.460 -0.026 0.000 1.195 145 Y HN -0.063 nan 8.280 nan 0.000 0.497 146 V N 9.196 128.729 119.914 -0.635 0.000 2.350 146 V HA 0.334 4.451 4.120 -0.005 0.000 0.285 146 V C -2.118 173.590 176.094 -0.643 0.000 1.014 146 V CA -1.845 60.195 62.300 -0.432 0.000 0.831 146 V CB 1.116 32.775 31.823 -0.273 0.000 1.000 146 V HN 0.717 nan 8.190 nan 0.000 0.433 147 P HA 0.239 nan 4.420 nan 0.000 0.274 147 P C 0.612 177.810 177.300 -0.169 0.000 1.231 147 P CA -0.294 62.675 63.100 -0.219 0.000 0.790 147 P CB 1.015 32.682 31.700 -0.054 0.000 0.951 148 N N 0.505 119.128 118.700 -0.129 0.000 2.036 148 N HA -0.162 4.575 4.740 -0.005 0.000 0.195 148 N C 0.416 175.645 175.510 -0.468 0.000 1.037 148 N CA 1.735 54.609 53.050 -0.293 0.000 0.855 148 N CB -0.369 37.991 38.487 -0.212 0.000 1.033 148 N HN 0.535 nan 8.380 nan 0.000 0.423 149 Y N 0.507 120.835 120.300 0.047 0.000 2.650 149 Y HA 0.271 4.818 4.550 -0.005 0.000 0.331 149 Y C 0.268 176.240 175.900 0.121 0.000 1.082 149 Y CA -1.249 56.898 58.100 0.079 0.000 1.171 149 Y CB 0.624 39.146 38.460 0.103 0.000 1.326 149 Y HN -0.181 nan 8.280 nan 0.000 0.513 150 D N 0.422 121.004 120.400 0.302 0.000 2.378 150 D HA 0.317 4.954 4.640 -0.005 0.000 0.238 150 D C -0.892 175.599 176.300 0.320 0.000 1.180 150 D CA 0.407 54.564 54.000 0.263 0.000 0.895 150 D CB 0.977 41.907 40.800 0.217 0.000 1.192 150 D HN 0.130 nan 8.370 nan 0.000 0.438 151 V N 0.698 120.821 119.914 0.349 0.000 2.760 151 V HA 0.426 4.543 4.120 -0.005 0.000 0.309 151 V C -0.177 176.111 176.094 0.323 0.000 1.077 151 V CA -0.841 61.677 62.300 0.362 0.000 0.910 151 V CB 1.808 33.903 31.823 0.453 0.000 1.008 151 V HN 0.908 nan 8.190 nan 0.000 0.424 152 C N 2.699 122.160 119.300 0.269 0.000 2.626 152 C HA 0.875 5.332 4.460 -0.005 0.000 0.310 152 C C -0.417 174.671 174.990 0.162 0.000 1.191 152 C CA -0.859 58.297 59.018 0.230 0.000 1.517 152 C CB 0.730 28.627 27.740 0.262 0.000 2.102 152 C HN 0.600 nan 8.230 nan 0.000 0.479 153 V N 3.769 123.771 119.914 0.146 0.000 2.432 153 V HA 0.423 4.540 4.120 -0.005 0.000 0.271 153 V C 0.310 176.405 176.094 0.002 0.000 1.046 153 V CA -0.059 62.313 62.300 0.121 0.000 0.945 153 V CB 0.981 32.960 31.823 0.261 0.000 0.992 153 V HN 0.811 nan 8.190 nan 0.000 0.471 154 V N 5.773 125.549 119.914 -0.230 0.000 2.472 154 V HA 0.440 4.557 4.120 -0.005 0.000 0.290 154 V C -0.023 175.681 176.094 -0.649 0.000 1.037 154 V CA -0.587 61.276 62.300 -0.730 0.000 0.908 154 V CB 1.840 32.903 31.823 -1.267 0.000 0.985 154 V HN 0.591 nan 8.190 nan 0.000 0.454 155 V N 3.915 123.420 119.914 -0.681 0.000 2.357 155 V HA 0.385 4.502 4.120 -0.005 0.000 0.284 155 V C -0.858 174.980 176.094 -0.428 0.000 1.018 155 V CA -0.644 61.368 62.300 -0.480 0.000 0.841 155 V CB 1.248 32.803 31.823 -0.447 0.000 0.991 155 V HN 0.905 nan 8.190 nan 0.000 0.437 156 W N 4.207 125.457 121.300 -0.083 0.000 2.338 156 W HA 0.513 5.170 4.660 -0.005 0.000 0.307 156 W C 0.071 176.644 176.519 0.090 0.000 1.167 156 W CA -0.736 56.602 57.345 -0.011 0.000 1.208 156 W CB 0.889 30.343 29.460 -0.010 0.000 1.228 156 W HN 0.530 nan 8.180 nan 0.000 0.499 157 F N 4.668 124.756 119.950 0.231 0.000 2.529 157 F HA 0.039 4.563 4.527 -0.005 0.000 0.365 157 F C 1.019 176.911 175.800 0.153 0.000 1.102 157 F CA -0.256 57.836 58.000 0.153 0.000 1.271 157 F CB 0.246 39.327 39.000 0.136 0.000 1.120 157 F HN 0.541 nan 8.300 nan 0.000 0.579 158 N N 3.451 121.690 118.700 -0.769 0.000 2.642 158 N HA -0.231 4.506 4.740 -0.005 0.000 0.269 158 N C 0.067 175.405 175.510 -0.286 0.000 1.073 158 N CA 0.754 53.390 53.050 -0.689 0.000 0.748 158 N CB -0.763 37.078 38.487 -1.078 0.000 0.894 158 N HN 0.814 nan 8.380 nan 0.000 0.548 159 A N 1.507 124.191 122.820 -0.227 0.000 1.984 159 A HA 0.026 4.343 4.320 -0.005 0.000 0.214 159 A C 1.792 179.208 177.584 -0.281 0.000 1.173 159 A CA 0.849 52.737 52.037 -0.248 0.000 0.673 159 A CB -0.056 18.731 19.000 -0.355 0.000 0.830 159 A HN 0.468 nan 8.150 nan 0.000 0.453 160 E N -0.330 119.688 120.200 -0.303 0.000 2.265 160 E HA -0.049 4.298 4.350 -0.005 0.000 0.196 160 E C 1.502 178.017 176.600 -0.141 0.000 0.996 160 E CA 0.763 57.028 56.400 -0.225 0.000 0.832 160 E CB -0.626 28.958 29.700 -0.194 0.000 0.756 160 E HN 0.751 nan 8.360 nan 0.000 0.491 161 G N 0.648 109.385 108.800 -0.105 0.000 2.233 161 G HA2 -0.361 3.596 3.960 -0.005 0.000 0.270 161 G HA3 -0.361 3.596 3.960 -0.005 0.000 0.270 161 G C 1.089 175.965 174.900 -0.039 0.000 1.011 161 G CA 1.072 46.149 45.100 -0.038 0.000 0.762 161 G HN 0.502 nan 8.290 nan 0.000 0.511 162 A N -0.086 122.687 122.820 -0.079 0.000 1.831 162 A HA 0.248 4.565 4.320 -0.005 0.000 0.213 162 A C 2.194 179.710 177.584 -0.112 0.000 1.223 162 A CA 2.014 53.996 52.037 -0.093 0.000 0.604 162 A CB -0.380 18.554 19.000 -0.110 0.000 0.878 162 A HN 0.498 nan 8.150 nan 0.000 0.450 163 R N -1.888 118.511 120.500 -0.168 0.000 2.115 163 R HA -0.013 4.324 4.340 -0.005 0.000 0.230 163 R C -0.820 175.137 176.300 -0.571 0.000 1.111 163 R CA 0.806 56.683 56.100 -0.370 0.000 0.976 163 R CB -0.110 29.913 30.300 -0.461 0.000 0.870 163 R HN 0.428 nan 8.270 nan 0.000 0.445 164 F N -0.516 119.428 119.950 -0.009 0.000 2.499 164 F HA 0.412 4.937 4.527 -0.005 0.000 0.333 164 F C 0.180 175.981 175.800 0.003 0.000 1.138 164 F CA -1.129 56.883 58.000 0.020 0.000 0.945 164 F CB 1.841 40.873 39.000 0.054 0.000 1.181 164 F HN -0.107 nan 8.300 nan 0.000 0.435 165 A N 3.766 126.683 122.820 0.161 0.000 3.029 165 A HA 0.269 4.586 4.320 -0.005 0.000 0.256 165 A C 0.418 178.062 177.584 0.101 0.000 1.913 165 A CA 0.300 52.396 52.037 0.098 0.000 1.493 165 A CB -0.856 18.190 19.000 0.076 0.000 0.918 165 A HN 0.672 nan 8.150 nan 0.000 0.616 166 R N 0.409 120.969 120.500 0.101 0.000 2.512 166 R HA 0.354 4.691 4.340 -0.005 0.000 0.291 166 R C -0.387 175.932 176.300 0.031 0.000 1.097 166 R CA 0.267 56.407 56.100 0.065 0.000 0.940 166 R CB 1.028 31.372 30.300 0.074 0.000 1.198 166 R HN 0.337 nan 8.270 nan 0.000 0.429 167 S N 1.890 117.595 115.700 0.008 0.000 2.584 167 S HA 0.264 4.731 4.470 -0.005 0.000 0.273 167 S C 0.218 174.798 174.600 -0.035 0.000 1.311 167 S CA -0.089 58.093 58.200 -0.030 0.000 1.034 167 S CB 1.019 64.203 63.200 -0.028 0.000 0.939 167 S HN 0.903 nan 8.310 nan 0.000 0.513 168 C N 2.309 121.569 119.300 -0.066 0.000 4.209 168 C HA -0.130 4.327 4.460 -0.005 0.000 0.305 168 C C 1.743 176.728 174.990 -0.007 0.000 1.339 168 C CA 0.618 59.602 59.018 -0.057 0.000 2.062 168 C CB -3.319 24.380 27.740 -0.069 0.000 1.307 168 C HN 1.081 nan 8.230 nan 0.000 0.706 169 T N 0.369 114.928 114.554 0.008 0.000 2.701 169 T HA -0.036 4.311 4.350 -0.005 0.000 0.263 169 T C 2.009 176.818 174.700 0.182 0.000 1.040 169 T CA 1.907 64.055 62.100 0.081 0.000 1.147 169 T CB -0.171 68.740 68.868 0.071 0.000 0.865 169 T HN 0.864 nan 8.240 nan 0.000 0.426 170 G N 1.506 110.469 108.800 0.273 0.000 2.418 170 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.217 170 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.217 170 G C 1.892 177.044 174.900 0.420 0.000 1.158 170 G CA 1.360 46.718 45.100 0.430 0.000 0.771 170 G HN 0.624 nan 8.290 nan 0.000 0.545 171 S N -0.030 115.771 115.700 0.169 0.000 2.461 171 S HA 0.058 4.525 4.470 -0.005 0.000 0.228 171 S C 2.292 176.923 174.600 0.053 0.000 1.005 171 S CA 1.362 59.446 58.200 -0.194 0.000 0.942 171 S CB 0.019 62.626 63.200 -0.988 0.000 0.776 171 S HN 0.179 nan 8.310 nan 0.000 0.514 172 S N 1.177 116.931 115.700 0.091 0.000 2.414 172 S HA 0.098 4.565 4.470 -0.005 0.000 0.227 172 S C 1.844 176.546 174.600 0.171 0.000 1.022 172 S CA 0.845 59.110 58.200 0.109 0.000 0.958 172 S CB -0.295 62.944 63.200 0.064 0.000 0.797 172 S HN 0.427 nan 8.310 nan 0.000 0.493 173 V N 0.186 120.222 119.914 0.203 0.000 2.427 173 V HA -0.139 3.978 4.120 -0.005 0.000 0.248 173 V C 1.810 178.096 176.094 0.319 0.000 1.051 173 V CA 1.439 63.855 62.300 0.193 0.000 1.048 173 V CB -0.602 31.314 31.823 0.154 0.000 0.666 173 V HN 0.701 nan 8.190 nan 0.000 0.456 174 W N 1.739 123.186 121.300 0.244 0.000 2.363 174 W HA -0.211 4.446 4.660 -0.005 0.000 0.296 174 W C 2.500 179.227 176.519 0.346 0.000 1.212 174 W CA 1.734 59.282 57.345 0.338 0.000 1.260 174 W CB -0.073 29.674 29.460 0.478 0.000 1.131 174 W HN 0.337 nan 8.180 nan 0.000 0.530 175 S N -1.612 114.276 115.700 0.314 0.000 2.577 175 S HA 0.075 4.542 4.470 -0.005 0.000 0.219 175 S C 0.284 174.980 174.600 0.159 0.000 0.962 175 S CA 0.590 58.804 58.200 0.023 0.000 0.921 175 S CB -1.018 62.324 63.200 0.236 0.000 0.789 175 S HN 0.565 nan 8.310 nan 0.000 0.497 176 H N 0.205 119.304 119.070 0.049 0.000 2.936 176 H HA -0.124 4.429 4.556 -0.005 0.000 0.276 176 H C -0.229 175.131 175.328 0.054 0.000 1.216 176 H CA 0.558 56.638 56.048 0.053 0.000 1.132 176 H CB -1.636 28.173 29.762 0.078 0.000 1.303 176 H HN 0.484 nan 8.280 nan 0.000 0.370 177 D N 0.576 121.072 120.400 0.159 0.000 2.183 177 D HA 0.052 4.689 4.640 -0.005 0.000 0.205 177 D C 1.036 177.370 176.300 0.057 0.000 0.962 177 D CA 0.673 54.727 54.000 0.089 0.000 0.849 177 D CB 0.499 41.339 40.800 0.066 0.000 0.978 177 D HN 0.233 nan 8.370 nan 0.000 0.488 178 L N 0.842 122.099 121.223 0.057 0.000 2.376 178 L HA 0.254 4.591 4.340 -0.005 0.000 0.275 178 L C -0.209 176.658 176.870 -0.005 0.000 0.987 178 L CA -0.640 54.217 54.840 0.029 0.000 0.828 178 L CB 1.888 43.971 42.059 0.041 0.000 1.249 178 L HN -0.175 nan 8.230 nan 0.000 0.409 179 S N 3.901 119.581 115.700 -0.034 0.000 2.562 179 S HA 0.087 4.554 4.470 -0.005 0.000 0.281 179 S C 1.222 175.754 174.600 -0.113 0.000 1.333 179 S CA -0.186 57.964 58.200 -0.083 0.000 1.052 179 S CB 0.833 63.991 63.200 -0.071 0.000 0.884 179 S HN 0.868 nan 8.310 nan 0.000 0.506 180 L N 1.863 122.981 121.223 -0.175 0.000 2.089 180 L HA -0.129 4.208 4.340 -0.005 0.000 0.213 180 L C 2.154 178.767 176.870 -0.429 0.000 1.079 180 L CA 2.122 56.768 54.840 -0.323 0.000 0.758 180 L CB -0.969 40.892 42.059 -0.330 0.000 0.891 180 L HN 0.839 nan 8.230 nan 0.000 0.433 181 E N -0.385 119.689 120.200 -0.209 0.000 2.046 181 E HA -0.202 4.145 4.350 -0.005 0.000 0.190 181 E C 2.134 178.738 176.600 0.006 0.000 0.982 181 E CA 1.304 57.665 56.400 -0.064 0.000 0.800 181 E CB -0.297 29.396 29.700 -0.011 0.000 0.756 181 E HN 0.648 nan 8.360 nan 0.000 0.449 182 E N 0.422 120.615 120.200 -0.012 0.000 2.085 182 E HA -0.247 4.100 4.350 -0.005 0.000 0.194 182 E C 1.949 178.575 176.600 0.043 0.000 0.994 182 E CA 1.164 57.578 56.400 0.023 0.000 0.801 182 E CB -0.114 29.595 29.700 0.015 0.000 0.743 182 E HN 0.248 nan 8.360 nan 0.000 0.453 183 A N 0.357 123.183 122.820 0.010 0.000 1.883 183 A HA -0.200 4.117 4.320 -0.005 0.000 0.217 183 A C 1.985 179.639 177.584 0.117 0.000 1.186 183 A CA 1.475 53.534 52.037 0.037 0.000 0.624 183 A CB -0.939 18.065 19.000 0.006 0.000 0.822 183 A HN 0.408 nan 8.150 nan 0.000 0.444 184 Y N 0.086 120.415 120.300 0.047 0.000 2.165 184 Y HA -0.113 4.434 4.550 -0.005 0.000 0.286 184 Y C 2.704 178.637 175.900 0.055 0.000 1.155 184 Y CA 0.588 58.732 58.100 0.074 0.000 1.164 184 Y CB -1.276 37.246 38.460 0.102 0.000 0.978 184 Y HN 0.320 nan 8.280 nan 0.000 0.513 185 G N -0.549 108.376 108.800 0.209 0.000 2.848 185 G HA2 0.025 3.982 3.960 -0.005 0.000 0.208 185 G HA3 0.025 3.982 3.960 -0.005 0.000 0.208 185 G C 0.528 175.507 174.900 0.132 0.000 1.152 185 G CA -0.226 44.956 45.100 0.136 0.000 0.789 185 G HN 0.154 nan 8.290 nan 0.000 0.531 186 L N 1.548 122.848 121.223 0.130 0.000 2.410 186 L HA 0.265 4.602 4.340 -0.005 0.000 0.273 186 L C 0.294 177.343 176.870 0.300 0.000 1.152 186 L CA -0.211 54.731 54.840 0.171 0.000 0.855 186 L CB 1.046 43.178 42.059 0.121 0.000 1.129 186 L HN 0.046 nan 8.230 nan 0.000 0.463 187 M N 2.613 122.409 119.600 0.326 0.000 2.300 187 M HA 0.234 4.711 4.480 -0.005 0.000 0.348 187 M C 0.294 176.791 176.300 0.328 0.000 1.151 187 M CA -0.513 54.983 55.300 0.326 0.000 1.046 187 M CB 1.657 34.364 32.600 0.178 0.000 1.647 187 M HN 0.649 nan 8.290 nan 0.000 0.451 188 S N 2.193 118.021 115.700 0.214 0.000 2.559 188 S HA 0.324 4.791 4.470 -0.005 0.000 0.282 188 S C -0.047 174.482 174.600 -0.119 0.000 1.336 188 S CA -0.759 57.296 58.200 -0.240 0.000 1.037 188 S CB 0.275 63.329 63.200 -0.243 0.000 0.853 188 S HN 0.506 nan 8.310 nan 0.000 0.523 189 V N 2.660 122.460 119.914 -0.190 0.000 2.435 189 V HA 0.671 4.788 4.120 -0.005 0.000 0.290 189 V C 1.135 177.177 176.094 -0.087 0.000 1.030 189 V CA 0.251 62.495 62.300 -0.093 0.000 0.881 189 V CB 0.422 32.199 31.823 -0.077 0.000 0.983 189 V HN 1.556 nan 8.190 nan 0.000 0.445 190 G N 3.606 112.377 108.800 -0.047 0.000 2.160 190 G HA2 -0.169 3.788 3.960 -0.005 0.000 0.244 190 G HA3 -0.169 3.788 3.960 -0.005 0.000 0.244 190 G C -0.100 174.780 174.900 -0.033 0.000 1.022 190 G CA 0.082 45.160 45.100 -0.037 0.000 0.741 190 G HN 0.698 nan 8.290 nan 0.000 0.508 191 E N 0.046 120.228 120.200 -0.031 0.000 2.165 191 E HA 0.366 4.713 4.350 -0.005 0.000 0.266 191 E C 0.067 176.666 176.600 -0.002 0.000 0.889 191 E CA -0.818 55.570 56.400 -0.019 0.000 0.756 191 E CB 1.423 31.107 29.700 -0.027 0.000 1.131 191 E HN 0.033 nan 8.360 nan 0.000 0.411 192 D N 1.898 122.299 120.400 0.002 0.000 2.191 192 D HA -0.208 4.429 4.640 -0.005 0.000 0.195 192 D C 0.468 176.777 176.300 0.014 0.000 1.003 192 D CA 1.745 55.750 54.000 0.008 0.000 0.867 192 D CB 0.162 40.967 40.800 0.009 0.000 0.926 192 D HN 0.228 nan 8.370 nan 0.000 0.450 193 K N 0.237 120.648 120.400 0.018 0.000 2.624 193 K HA 0.274 4.591 4.320 -0.005 0.000 0.200 193 K C -2.789 173.832 176.600 0.035 0.000 1.036 193 K CA -1.677 54.626 56.287 0.027 0.000 1.029 193 K CB 1.348 33.865 32.500 0.028 0.000 1.317 193 K HN -0.134 nan 8.250 nan 0.000 0.555 194 P HA 0.058 nan 4.420 nan 0.000 0.275 194 P C -1.155 176.197 177.300 0.088 0.000 1.228 194 P CA -0.156 62.976 63.100 0.053 0.000 0.786 194 P CB 0.805 32.536 31.700 0.052 0.000 0.927 195 E N -0.048 120.230 120.200 0.130 0.000 2.392 195 E HA 0.536 4.883 4.350 -0.005 0.000 0.269 195 E C -0.802 175.966 176.600 0.280 0.000 0.924 195 E CA -1.051 55.452 56.400 0.171 0.000 0.784 195 E CB 1.349 31.142 29.700 0.155 0.000 1.292 195 E HN 0.360 nan 8.360 nan 0.000 0.447 196 S N 0.259 116.101 115.700 0.238 0.000 2.614 196 S HA 0.089 4.556 4.470 -0.005 0.000 0.265 196 S C 1.231 175.970 174.600 0.231 0.000 1.303 196 S CA -0.599 57.747 58.200 0.244 0.000 1.000 196 S CB 1.298 64.599 63.200 0.168 0.000 0.935 196 S HN 0.434 nan 8.310 nan 0.000 0.551 197 V N 1.282 121.206 119.914 0.017 0.000 2.332 197 V HA -0.189 3.928 4.120 -0.005 0.000 0.248 197 V C 1.990 178.069 176.094 -0.025 0.000 1.055 197 V CA 2.342 64.505 62.300 -0.228 0.000 1.038 197 V CB -1.332 30.303 31.823 -0.312 0.000 0.651 197 V HN 0.929 nan 8.190 nan 0.000 0.450 198 Y N 1.184 121.431 120.300 -0.088 0.000 2.097 198 Y HA -0.301 4.246 4.550 -0.005 0.000 0.282 198 Y C 2.424 178.241 175.900 -0.138 0.000 1.152 198 Y CA 2.237 60.181 58.100 -0.260 0.000 1.136 198 Y CB -0.314 37.876 38.460 -0.450 0.000 0.975 198 Y HN 0.345 nan 8.280 nan 0.000 0.498 199 D N -0.609 119.874 120.400 0.138 0.000 2.103 199 D HA -0.212 4.425 4.640 -0.005 0.000 0.190 199 D C 2.404 178.733 176.300 0.049 0.000 0.997 199 D CA 1.996 56.060 54.000 0.106 0.000 0.833 199 D CB -0.652 40.233 40.800 0.142 0.000 0.961 199 D HN 0.303 nan 8.370 nan 0.000 0.447 200 S N 0.160 115.928 115.700 0.113 0.000 2.365 200 S HA -0.131 4.336 4.470 -0.005 0.000 0.225 200 S C 2.194 176.820 174.600 0.044 0.000 1.039 200 S CA 0.717 59.002 58.200 0.142 0.000 1.033 200 S CB -0.377 63.018 63.200 0.324 0.000 0.887 200 S HN 0.252 nan 8.310 nan 0.000 0.447 201 L N 0.909 122.086 121.223 -0.078 0.000 2.201 201 L HA -0.073 4.264 4.340 -0.005 0.000 0.212 201 L C 2.513 179.287 176.870 -0.160 0.000 1.105 201 L CA 1.079 55.829 54.840 -0.150 0.000 0.775 201 L CB -0.356 41.514 42.059 -0.315 0.000 0.913 201 L HN 0.269 nan 8.230 nan 0.000 0.440 202 K N 0.617 120.878 120.400 -0.233 0.000 2.062 202 K HA -0.113 4.204 4.320 -0.005 0.000 0.205 202 K C 1.756 178.313 176.600 -0.072 0.000 1.051 202 K CA 1.250 57.415 56.287 -0.203 0.000 0.941 202 K CB 0.021 32.388 32.500 -0.223 0.000 0.719 202 K HN 0.384 nan 8.250 nan 0.000 0.440 203 N N 0.785 119.473 118.700 -0.019 0.000 2.094 203 N HA -0.177 4.560 4.740 -0.005 0.000 0.191 203 N C 1.608 177.144 175.510 0.042 0.000 1.023 203 N CA 1.675 54.740 53.050 0.024 0.000 0.857 203 N CB -0.216 38.303 38.487 0.054 0.000 1.013 203 N HN 0.364 nan 8.380 nan 0.000 0.426 204 I N -4.090 116.524 120.570 0.074 0.000 3.928 204 I HA 0.447 4.614 4.170 -0.005 0.000 0.335 204 I C 0.912 177.111 176.117 0.136 0.000 1.325 204 I CA -0.184 61.206 61.300 0.150 0.000 1.107 204 I CB 0.277 38.414 38.000 0.228 0.000 1.014 204 I HN 0.005 nan 8.210 nan 0.000 0.400 205 G N 1.443 110.233 108.800 -0.015 0.000 2.160 205 G HA2 -0.331 3.626 3.960 -0.005 0.000 0.251 205 G HA3 -0.331 3.626 3.960 -0.005 0.000 0.251 205 G C -0.025 174.644 174.900 -0.385 0.000 1.008 205 G CA 0.345 45.334 45.100 -0.185 0.000 0.724 205 G HN 0.593 nan 8.290 nan 0.000 0.514 206 Y N -0.024 120.226 120.300 -0.083 0.000 2.746 206 Y HA 0.488 5.035 4.550 -0.005 0.000 0.312 206 Y C 1.290 177.112 175.900 -0.131 0.000 1.117 206 Y CA -0.464 57.587 58.100 -0.082 0.000 1.324 206 Y CB 0.370 38.793 38.460 -0.062 0.000 1.173 206 Y HN 0.291 nan 8.280 nan 0.000 0.529 207 I N 1.051 121.548 120.570 -0.122 0.000 2.337 207 I HA 0.351 4.518 4.170 -0.005 0.000 0.285 207 I C 0.795 176.869 176.117 -0.071 0.000 1.041 207 I CA -0.302 60.922 61.300 -0.128 0.000 1.199 207 I CB 0.534 38.353 38.000 -0.303 0.000 1.370 207 I HN 0.252 nan 8.210 nan 0.000 0.470 208 G N 3.477 112.276 108.800 -0.003 0.000 2.552 208 G HA2 0.247 4.204 3.960 -0.005 0.000 0.318 208 G HA3 0.247 4.204 3.960 -0.005 0.000 0.318 208 G C 0.030 174.952 174.900 0.037 0.000 1.240 208 G CA -0.268 44.837 45.100 0.008 0.000 1.002 208 G HN 0.467 nan 8.290 nan 0.000 0.493 209 D N -0.570 119.847 120.400 0.028 0.000 2.350 209 D HA 0.111 4.748 4.640 -0.005 0.000 0.213 209 D C 1.032 177.352 176.300 0.034 0.000 1.031 209 D CA 0.565 54.583 54.000 0.031 0.000 0.861 209 D CB 0.261 41.070 40.800 0.015 0.000 0.926 209 D HN 0.200 nan 8.370 nan 0.000 0.520 210 T N 2.701 117.278 114.554 0.038 0.000 2.884 210 T HA 0.256 4.603 4.350 -0.005 0.000 0.298 210 T C -2.504 172.225 174.700 0.047 0.000 0.998 210 T CA -1.257 60.858 62.100 0.024 0.000 1.124 210 T CB 1.550 70.417 68.868 -0.002 0.000 0.931 210 T HN -0.101 nan 8.240 nan 0.000 0.531 211 P HA 0.234 nan 4.420 nan 0.000 0.271 211 P C -0.645 176.714 177.300 0.098 0.000 1.226 211 P CA -0.378 62.751 63.100 0.048 0.000 0.765 211 P CB 0.286 31.994 31.700 0.014 0.000 0.835 212 A N 2.739 125.640 122.820 0.135 0.000 3.052 212 A HA 0.366 4.683 4.320 -0.005 0.000 0.266 212 A C 0.466 178.194 177.584 0.240 0.000 1.855 212 A CA 0.479 52.668 52.037 0.253 0.000 1.473 212 A CB -1.092 18.035 19.000 0.212 0.000 1.038 212 A HN 0.417 nan 8.150 nan 0.000 0.619 213 S N -0.147 115.666 115.700 0.189 0.000 2.543 213 S HA 0.407 4.874 4.470 -0.005 0.000 0.271 213 S C 0.311 174.697 174.600 -0.356 0.000 1.148 213 S CA -0.453 57.749 58.200 0.003 0.000 0.914 213 S CB 0.572 63.815 63.200 0.071 0.000 1.096 213 S HN 0.915 nan 8.310 nan 0.000 0.471 214 Y N 3.708 123.380 120.300 -1.046 0.000 2.571 214 Y HA 0.335 4.882 4.550 -0.005 0.000 0.294 214 Y C 1.428 177.001 175.900 -0.546 0.000 1.141 214 Y CA 0.998 58.333 58.100 -1.275 0.000 1.308 214 Y CB -0.109 37.130 38.460 -2.035 0.000 1.002 214 Y HN 0.561 nan 8.280 nan 0.000 0.551 215 K N 0.239 120.051 120.400 -0.979 0.000 2.262 215 K HA -0.010 4.307 4.320 -0.005 0.000 0.200 215 K C 1.578 177.999 176.600 -0.298 0.000 1.049 215 K CA 0.946 56.823 56.287 -0.683 0.000 0.979 215 K CB 0.160 32.241 32.500 -0.699 0.000 0.773 215 K HN 0.419 nan 8.250 nan 0.000 0.474 216 E N 0.663 120.736 120.200 -0.211 0.000 2.099 216 E HA -0.057 4.290 4.350 -0.005 0.000 0.191 216 E C 0.468 177.037 176.600 -0.052 0.000 0.962 216 E CA 0.593 56.933 56.400 -0.100 0.000 0.826 216 E CB -0.209 29.453 29.700 -0.064 0.000 0.788 216 E HN 0.040 nan 8.360 nan 0.000 0.461 217 N N 2.214 120.904 118.700 -0.017 0.000 2.955 217 N HA 0.041 4.778 4.740 -0.005 0.000 0.242 217 N C -1.166 174.442 175.510 0.165 0.000 1.123 217 N CA -0.013 53.043 53.050 0.011 0.000 0.949 217 N CB 0.293 38.745 38.487 -0.059 0.000 1.214 217 N HN -0.027 nan 8.380 nan 0.000 0.504 218 E N 2.313 122.592 120.200 0.131 0.000 2.301 218 E HA 0.304 4.651 4.350 -0.005 0.000 0.275 218 E C 0.178 176.958 176.600 0.300 0.000 1.030 218 E CA -0.546 55.996 56.400 0.237 0.000 0.852 218 E CB 1.560 31.340 29.700 0.134 0.000 1.060 218 E HN 0.566 nan 8.360 nan 0.000 0.401 219 I N -1.432 119.404 120.570 0.443 0.000 2.797 219 I HA 0.376 4.543 4.170 -0.005 0.000 0.307 219 I C 0.072 176.374 176.117 0.308 0.000 1.033 219 I CA -0.704 60.815 61.300 0.366 0.000 1.071 219 I CB 1.974 40.207 38.000 0.389 0.000 1.255 219 I HN 0.348 nan 8.210 nan 0.000 0.445 220 D N 2.612 123.166 120.400 0.258 0.000 2.216 220 D HA 0.364 5.001 4.640 -0.005 0.000 0.208 220 D C 0.371 176.778 176.300 0.179 0.000 0.960 220 D CA 1.006 55.148 54.000 0.236 0.000 0.861 220 D CB 0.548 41.510 40.800 0.269 0.000 0.985 220 D HN 0.829 nan 8.370 nan 0.000 0.493 221 A N -1.314 121.558 122.820 0.086 0.000 2.599 221 A HA 0.494 4.811 4.320 -0.005 0.000 0.290 221 A C -1.656 175.888 177.584 -0.066 0.000 1.101 221 A CA -0.664 51.264 52.037 -0.183 0.000 0.674 221 A CB 1.164 19.691 19.000 -0.789 0.000 1.277 221 A HN 0.247 nan 8.150 nan 0.000 0.419 222 H N 0.176 119.023 119.070 -0.372 0.000 2.840 222 H HA 0.609 5.162 4.556 -0.005 0.000 0.340 222 H C -2.136 172.915 175.328 -0.461 0.000 1.004 222 H CA -0.302 55.610 56.048 -0.227 0.000 1.288 222 H CB 0.949 30.660 29.762 -0.083 0.000 1.607 222 H HN 0.466 nan 8.280 nan 0.000 0.522 223 F N 2.859 122.495 119.950 -0.523 0.000 2.507 223 F HA 0.260 4.784 4.527 -0.005 0.000 0.325 223 F C 0.136 175.624 175.800 -0.520 0.000 1.116 223 F CA -0.640 57.082 58.000 -0.463 0.000 0.930 223 F CB 2.133 40.964 39.000 -0.282 0.000 1.146 223 F HN 0.497 nan 8.300 nan 0.000 0.447 224 E N 3.501 123.552 120.200 -0.250 0.000 2.199 224 E HA 0.473 4.820 4.350 -0.005 0.000 0.265 224 E C -1.724 174.862 176.600 -0.023 0.000 0.882 224 E CA -1.018 55.300 56.400 -0.137 0.000 0.759 224 E CB 1.736 31.376 29.700 -0.099 0.000 1.148 224 E HN 0.573 nan 8.360 nan 0.000 0.412 225 L N 4.959 126.197 121.223 0.025 0.000 2.312 225 L HA 0.465 4.802 4.340 -0.005 0.000 0.281 225 L C -1.162 175.781 176.870 0.122 0.000 1.070 225 L CA -0.035 54.843 54.840 0.064 0.000 0.805 225 L CB 1.107 43.189 42.059 0.038 0.000 1.174 225 L HN 0.638 nan 8.230 nan 0.000 0.434 226 H N 3.650 122.756 119.070 0.060 0.000 3.064 226 H HA 0.397 4.950 4.556 -0.005 0.000 0.352 226 H C -0.970 174.327 175.328 -0.051 0.000 1.260 226 H CA -0.514 55.546 56.048 0.020 0.000 1.160 226 H CB 1.806 31.585 29.762 0.027 0.000 1.879 226 H HN 0.725 nan 8.280 nan 0.000 0.544 227 I N -0.386 120.141 120.570 -0.071 0.000 2.779 227 I HA 0.151 4.318 4.170 -0.005 0.000 0.285 227 I C 1.531 177.504 176.117 -0.240 0.000 1.134 227 I CA -0.091 61.145 61.300 -0.108 0.000 1.398 227 I CB 0.797 38.731 38.000 -0.109 0.000 1.404 227 I HN 0.633 nan 8.210 nan 0.000 0.587 228 E N 2.353 122.336 120.200 -0.362 0.000 2.106 228 E HA -0.219 4.128 4.350 -0.005 0.000 0.192 228 E C 0.611 176.956 176.600 -0.424 0.000 0.984 228 E CA 1.440 57.450 56.400 -0.650 0.000 0.806 228 E CB 0.066 29.610 29.700 -0.260 0.000 0.750 228 E HN 0.875 nan 8.360 nan 0.000 0.458 229 Q N -1.918 117.761 119.800 -0.202 0.000 2.374 229 Q HA -0.178 4.159 4.340 -0.005 0.000 0.218 229 Q C 0.013 175.954 176.000 -0.099 0.000 0.691 229 Q CA 0.615 56.338 55.803 -0.134 0.000 1.340 229 Q CB -1.658 26.998 28.738 -0.136 0.000 1.498 229 Q HN 0.360 nan 8.270 nan 0.000 0.739 230 G N -0.586 108.164 108.800 -0.083 0.000 2.680 230 G HA2 0.587 4.544 3.960 -0.005 0.000 0.290 230 G HA3 0.587 4.544 3.960 -0.005 0.000 0.290 230 G C -2.724 172.164 174.900 -0.020 0.000 1.355 230 G CA -0.847 44.233 45.100 -0.033 0.000 0.903 230 G HN -0.134 nan 8.290 nan 0.000 0.474 231 P HA 0.142 nan 4.420 nan 0.000 0.245 231 P C 1.776 179.084 177.300 0.014 0.000 1.203 231 P CA -0.038 63.062 63.100 -0.000 0.000 0.792 231 P CB 0.504 32.202 31.700 -0.003 0.000 0.997 232 I N 0.009 120.598 120.570 0.031 0.000 2.151 232 I HA -0.278 3.889 4.170 -0.005 0.000 0.243 232 I C 2.441 178.581 176.117 0.038 0.000 1.080 232 I CA 1.618 62.945 61.300 0.044 0.000 1.339 232 I CB -0.755 37.288 38.000 0.073 0.000 1.039 232 I HN -0.128 nan 8.210 nan 0.000 0.409 233 L N 0.042 121.288 121.223 0.039 0.000 2.093 233 L HA -0.195 4.142 4.340 -0.005 0.000 0.208 233 L C 2.630 179.503 176.870 0.005 0.000 1.085 233 L CA 1.349 56.203 54.840 0.022 0.000 0.755 233 L CB -0.647 41.424 42.059 0.021 0.000 0.904 233 L HN 0.350 nan 8.230 nan 0.000 0.435 234 E N 0.729 120.931 120.200 0.003 0.000 2.047 234 E HA -0.288 4.059 4.350 -0.005 0.000 0.191 234 E C 1.716 178.319 176.600 0.005 0.000 0.987 234 E CA 1.704 58.104 56.400 0.001 0.000 0.799 234 E CB 0.016 29.717 29.700 0.002 0.000 0.752 234 E HN 0.404 nan 8.360 nan 0.000 0.449 235 D N 0.212 120.617 120.400 0.008 0.000 2.182 235 D HA -0.156 4.481 4.640 -0.005 0.000 0.201 235 D C 1.216 177.524 176.300 0.013 0.000 0.986 235 D CA 1.189 55.194 54.000 0.009 0.000 0.847 235 D CB 0.129 40.936 40.800 0.011 0.000 0.942 235 D HN 0.260 nan 8.370 nan 0.000 0.467 236 E N -0.554 119.655 120.200 0.016 0.000 2.463 236 E HA 0.076 4.423 4.350 -0.005 0.000 0.193 236 E C -0.390 176.218 176.600 0.014 0.000 1.041 236 E CA -0.053 56.358 56.400 0.019 0.000 0.879 236 E CB -0.153 29.562 29.700 0.026 0.000 0.997 236 E HN 0.359 nan 8.360 nan 0.000 0.478 237 N N 2.069 120.774 118.700 0.008 0.000 2.727 237 N HA -0.167 4.570 4.740 -0.005 0.000 0.249 237 N C -0.779 174.729 175.510 -0.004 0.000 1.048 237 N CA 0.648 53.701 53.050 0.005 0.000 0.714 237 N CB -0.508 37.986 38.487 0.012 0.000 0.959 237 N HN 0.079 nan 8.380 nan 0.000 0.544 238 K N -0.163 120.226 120.400 -0.018 0.000 2.106 238 K HA 0.650 4.967 4.320 -0.005 0.000 0.246 238 K C 1.047 177.590 176.600 -0.097 0.000 0.987 238 K CA -0.036 56.223 56.287 -0.046 0.000 0.904 238 K CB 1.374 33.853 32.500 -0.036 0.000 1.071 238 K HN 0.111 nan 8.250 nan 0.000 0.453 239 A N 1.048 123.755 122.820 -0.189 0.000 1.973 239 A HA 0.220 4.537 4.320 -0.005 0.000 0.210 239 A C 0.420 177.805 177.584 -0.331 0.000 1.200 239 A CA 0.772 52.618 52.037 -0.318 0.000 0.707 239 A CB 0.218 18.848 19.000 -0.617 0.000 0.862 239 A HN 0.532 nan 8.150 nan 0.000 0.461 240 I N -1.088 119.294 120.570 -0.313 0.000 2.607 240 I HA 0.506 4.673 4.170 -0.005 0.000 0.290 240 I C 0.099 176.126 176.117 -0.150 0.000 1.129 240 I CA -0.181 60.965 61.300 -0.256 0.000 1.042 240 I CB 2.105 39.876 38.000 -0.381 0.000 1.242 240 I HN 0.120 nan 8.210 nan 0.000 0.421 241 G N 6.422 115.188 108.800 -0.057 0.000 2.332 241 G HA2 0.676 4.633 3.960 -0.005 0.000 0.310 241 G HA3 0.676 4.633 3.960 -0.005 0.000 0.310 241 G C -0.523 174.293 174.900 -0.141 0.000 1.123 241 G CA -0.423 44.646 45.100 -0.051 0.000 0.873 241 G HN 0.502 nan 8.290 nan 0.000 0.460 242 I N 2.553 123.031 120.570 -0.153 0.000 2.297 242 I HA 0.108 4.275 4.170 -0.005 0.000 0.291 242 I C 0.034 176.015 176.117 -0.227 0.000 1.033 242 I CA -0.608 60.588 61.300 -0.172 0.000 1.253 242 I CB 1.520 39.451 38.000 -0.114 0.000 1.396 242 I HN 0.026 nan 8.210 nan 0.000 0.476 243 V N 5.641 125.357 119.914 -0.329 0.000 2.470 243 V HA 0.048 4.165 4.120 -0.005 0.000 0.276 243 V C 1.343 177.316 176.094 -0.201 0.000 1.040 243 V CA 0.070 62.142 62.300 -0.379 0.000 1.008 243 V CB 0.856 32.361 31.823 -0.530 0.000 0.990 243 V HN 0.916 nan 8.190 nan 0.000 0.477 244 T N 0.729 115.029 114.554 -0.425 0.000 3.014 244 T HA 0.510 4.857 4.350 -0.005 0.000 0.250 244 T C 0.721 174.894 174.700 -0.880 0.000 1.060 244 T CA 0.460 62.248 62.100 -0.520 0.000 1.040 244 T CB 0.548 69.073 68.868 -0.572 0.000 0.971 244 T HN 1.129 nan 8.240 nan 0.000 0.497 245 G N 0.010 108.098 108.800 -1.186 0.000 2.340 245 G HA2 0.472 4.429 3.960 -0.005 0.000 0.299 245 G HA3 0.472 4.429 3.960 -0.005 0.000 0.299 245 G C -2.240 172.224 174.900 -0.726 0.000 1.291 245 G CA -0.453 43.809 45.100 -1.395 0.000 0.841 245 G HN 0.262 nan 8.290 nan 0.000 0.500 246 V N 0.969 120.709 119.914 -0.290 0.000 2.531 246 V HA 0.415 4.532 4.120 -0.005 0.000 0.301 246 V C 0.131 176.428 176.094 0.339 0.000 1.034 246 V CA -0.672 61.698 62.300 0.116 0.000 0.865 246 V CB 1.474 33.300 31.823 0.005 0.000 0.995 246 V HN 0.769 nan 8.190 nan 0.000 0.424 247 Q N 2.459 122.474 119.800 0.358 0.000 2.349 247 Q HA 0.418 4.755 4.340 -0.005 0.000 0.287 247 Q C 0.511 176.592 176.000 0.134 0.000 1.044 247 Q CA 0.102 56.010 55.803 0.175 0.000 0.918 247 Q CB 0.856 29.667 28.738 0.121 0.000 1.242 247 Q HN 0.926 nan 8.270 nan 0.000 0.405 248 A N 2.582 125.438 122.820 0.061 0.000 2.406 248 A HA 0.352 4.669 4.320 -0.005 0.000 0.243 248 A C -0.743 176.913 177.584 0.121 0.000 1.082 248 A CA 0.024 52.064 52.037 0.006 0.000 0.786 248 A CB 0.115 19.101 19.000 -0.023 0.000 1.029 248 A HN 0.658 nan 8.150 nan 0.000 0.495 249 Y N -0.345 119.963 120.300 0.012 0.000 2.597 249 Y HA 0.726 5.273 4.550 -0.005 0.000 0.340 249 Y C -1.054 174.852 175.900 0.010 0.000 1.097 249 Y CA -1.847 56.287 58.100 0.057 0.000 1.037 249 Y CB 1.440 39.948 38.460 0.081 0.000 1.305 249 Y HN 0.573 nan 8.280 nan 0.000 0.463 250 N N 1.957 120.946 118.700 0.481 0.000 2.454 250 N HA 0.249 4.986 4.740 -0.005 0.000 0.291 250 N C -2.270 173.621 175.510 0.634 0.000 1.079 250 N CA -0.273 53.009 53.050 0.388 0.000 0.893 250 N CB 1.280 39.924 38.487 0.261 0.000 1.512 250 N HN 0.680 nan 8.380 nan 0.000 0.497 251 W N 2.282 123.756 121.300 0.289 0.000 2.433 251 W HA 0.512 5.170 4.660 -0.004 0.000 0.315 251 W C 0.363 176.976 176.519 0.156 0.000 1.087 251 W CA -0.572 56.876 57.345 0.173 0.000 1.205 251 W CB 0.825 30.342 29.460 0.096 0.000 1.288 251 W HN 0.237 nan 8.180 nan 0.000 0.504 252 Q N 1.772 121.785 119.800 0.355 0.000 2.413 252 Q HA 0.412 4.749 4.340 -0.005 0.000 0.276 252 Q C -0.875 175.214 176.000 0.148 0.000 1.099 252 Q CA -1.302 54.648 55.803 0.245 0.000 0.814 252 Q CB 3.283 32.188 28.738 0.279 0.000 1.379 252 Q HN 0.264 nan 8.270 nan 0.000 0.436 253 K N 0.662 121.118 120.400 0.093 0.000 2.323 253 K HA 0.523 4.840 4.320 -0.005 0.000 0.259 253 K C -1.574 175.005 176.600 -0.036 0.000 0.947 253 K CA -0.465 55.827 56.287 0.009 0.000 0.819 253 K CB 1.399 33.916 32.500 0.028 0.000 1.109 253 K HN 0.335 nan 8.250 nan 0.000 0.429 254 V N 3.755 123.537 119.914 -0.220 0.000 2.513 254 V HA 0.522 4.639 4.120 -0.005 0.000 0.299 254 V C -0.639 175.287 176.094 -0.280 0.000 1.035 254 V CA -0.671 61.478 62.300 -0.251 0.000 0.889 254 V CB 2.066 33.578 31.823 -0.518 0.000 0.988 254 V HN 0.912 nan 8.190 nan 0.000 0.440 255 T N 4.126 118.630 114.554 -0.083 0.000 2.809 255 T HA 0.504 4.851 4.350 -0.005 0.000 0.284 255 T C -0.489 174.150 174.700 -0.102 0.000 0.992 255 T CA -0.297 61.731 62.100 -0.120 0.000 0.957 255 T CB 1.454 70.240 68.868 -0.138 0.000 0.942 255 T HN 0.334 nan 8.240 nan 0.000 0.439 256 V N 4.455 124.311 119.914 -0.096 0.000 2.439 256 V HA 0.359 4.476 4.120 -0.005 0.000 0.282 256 V C -0.382 175.613 176.094 -0.166 0.000 1.039 256 V CA -0.783 61.507 62.300 -0.017 0.000 0.913 256 V CB 0.814 32.682 31.823 0.074 0.000 0.983 256 V HN 0.868 nan 8.190 nan 0.000 0.460 257 H N 2.611 121.742 119.070 0.102 0.000 2.504 257 H HA 0.672 5.225 4.556 -0.005 0.000 0.322 257 H C 0.549 175.915 175.328 0.063 0.000 1.055 257 H CA 0.389 56.481 56.048 0.072 0.000 1.231 257 H CB 1.691 31.488 29.762 0.058 0.000 1.417 257 H HN 0.861 nan 8.280 nan 0.000 0.472 258 G N 1.479 110.371 108.800 0.153 0.000 3.234 258 G HA2 0.488 4.445 3.960 -0.005 0.000 0.159 258 G HA3 0.488 4.445 3.960 -0.005 0.000 0.159 258 G C -1.121 173.833 174.900 0.090 0.000 1.175 258 G CA -0.546 44.616 45.100 0.103 0.000 0.900 258 G HN 0.451 nan 8.290 nan 0.000 0.621 259 V N 0.779 120.730 119.914 0.061 0.000 2.482 259 V HA 0.585 4.702 4.120 -0.005 0.000 0.295 259 V C 0.606 176.720 176.094 0.034 0.000 1.026 259 V CA -0.490 61.838 62.300 0.048 0.000 0.856 259 V CB 1.111 32.956 31.823 0.037 0.000 1.001 259 V HN 0.963 nan 8.190 nan 0.000 0.424 260 G N 3.721 112.544 108.800 0.037 0.000 2.298 260 G HA2 0.540 4.497 3.960 -0.005 0.000 0.263 260 G HA3 0.540 4.497 3.960 -0.005 0.000 0.263 260 G C 0.004 174.916 174.900 0.020 0.000 1.229 260 G CA 0.728 45.844 45.100 0.026 0.000 0.976 260 G HN 1.205 nan 8.290 nan 0.000 0.459 261 A N 2.849 125.673 122.820 0.006 0.000 2.556 261 A HA 0.636 4.953 4.320 -0.005 0.000 0.294 261 A C -0.428 177.161 177.584 0.008 0.000 1.091 261 A CA -0.803 51.243 52.037 0.015 0.000 0.704 261 A CB 1.095 20.097 19.000 0.004 0.000 1.300 261 A HN 0.833 nan 8.150 nan 0.000 0.406 262 H N 1.477 120.521 119.070 -0.045 0.000 2.886 262 H HA 0.277 4.830 4.556 -0.006 0.000 0.329 262 H C 1.360 176.639 175.328 -0.082 0.000 1.044 262 H CA 0.732 56.747 56.048 -0.055 0.000 1.456 262 H CB 1.459 31.192 29.762 -0.047 0.000 1.464 262 H HN 0.743 nan 8.280 nan 0.000 0.573 263 A N 4.029 126.537 122.820 -0.519 0.000 2.070 263 A HA -0.117 4.201 4.320 -0.005 0.000 0.220 263 A C 2.220 179.674 177.584 -0.216 0.000 1.159 263 A CA 1.503 53.334 52.037 -0.344 0.000 0.656 263 A CB -0.411 18.378 19.000 -0.353 0.000 0.800 263 A HN 0.825 nan 8.150 nan 0.000 0.453 264 G N -1.330 107.459 108.800 -0.020 0.000 2.576 264 G HA2 0.051 4.008 3.960 -0.005 0.000 0.210 264 G HA3 0.051 4.008 3.960 -0.005 0.000 0.210 264 G C 1.536 176.493 174.900 0.094 0.000 1.143 264 G CA 1.307 46.477 45.100 0.117 0.000 0.819 264 G HN 0.663 nan 8.290 nan 0.000 0.534 265 T N -1.171 113.492 114.554 0.182 0.000 3.129 265 T HA 0.161 4.508 4.350 -0.005 0.000 0.251 265 T C 0.620 175.314 174.700 -0.010 0.000 1.117 265 T CA 0.496 62.612 62.100 0.028 0.000 1.034 265 T CB 0.035 68.886 68.868 -0.029 0.000 0.968 265 T HN -0.001 nan 8.240 nan 0.000 0.526 266 T N 5.161 119.696 114.554 -0.033 0.000 2.821 266 T HA 0.483 4.830 4.350 -0.005 0.000 0.307 266 T C -2.679 171.925 174.700 -0.160 0.000 1.034 266 T CA -1.335 60.721 62.100 -0.073 0.000 0.953 266 T CB 1.556 70.387 68.868 -0.061 0.000 0.968 266 T HN 0.226 nan 8.240 nan 0.000 0.462 267 P HA 0.139 nan 4.420 nan 0.000 0.274 267 P C 0.276 177.511 177.300 -0.108 0.000 1.237 267 P CA -0.641 62.371 63.100 -0.146 0.000 0.793 267 P CB 1.156 32.841 31.700 -0.025 0.000 0.977 268 W N 1.387 122.689 121.300 0.003 0.000 2.304 268 W HA -0.214 4.442 4.660 -0.007 0.000 0.315 268 W C 2.621 179.141 176.519 0.002 0.000 1.233 268 W CA 1.426 58.770 57.345 -0.000 0.000 1.261 268 W CB -0.778 28.680 29.460 -0.003 0.000 1.150 268 W HN 0.427 nan 8.180 nan 0.000 0.494 269 R N 0.356 120.997 120.500 0.235 0.000 2.285 269 R HA -0.026 4.311 4.340 -0.005 0.000 0.213 269 R C 1.198 177.554 176.300 0.092 0.000 1.068 269 R CA 1.179 57.363 56.100 0.140 0.000 1.004 269 R CB -0.708 29.654 30.300 0.104 0.000 0.873 269 R HN 0.314 nan 8.270 nan 0.000 0.467 270 L N 1.107 122.374 121.223 0.074 0.000 2.966 270 L HA 0.272 4.609 4.340 -0.005 0.000 0.262 270 L C 0.140 177.030 176.870 0.033 0.000 1.165 270 L CA -0.600 54.266 54.840 0.043 0.000 0.978 270 L CB 0.473 42.547 42.059 0.025 0.000 1.337 270 L HN 0.146 nan 8.230 nan 0.000 0.563 271 R N 0.186 120.711 120.500 0.041 0.000 2.536 271 R HA 0.515 4.852 4.340 -0.005 0.000 0.279 271 R C -0.573 175.758 176.300 0.051 0.000 1.001 271 R CA -0.691 55.423 56.100 0.023 0.000 1.027 271 R CB 1.018 31.303 30.300 -0.026 0.000 1.096 271 R HN -0.094 nan 8.270 nan 0.000 0.502 272 K N 1.688 122.112 120.400 0.039 0.000 2.624 272 K HA 0.114 4.431 4.320 -0.005 0.000 0.200 272 K C -1.271 175.354 176.600 0.042 0.000 1.036 272 K CA -0.595 55.722 56.287 0.050 0.000 1.029 272 K CB 1.095 33.627 32.500 0.053 0.000 1.317 272 K HN 0.525 nan 8.250 nan 0.000 0.555 273 D N 1.619 122.046 120.400 0.045 0.000 2.336 273 D HA 0.147 4.784 4.640 -0.005 0.000 0.249 273 D C 0.825 177.142 176.300 0.028 0.000 1.213 273 D CA -0.095 53.923 54.000 0.030 0.000 0.870 273 D CB 1.468 42.290 40.800 0.038 0.000 1.076 273 D HN 0.548 nan 8.370 nan 0.000 0.483 274 A N 4.044 126.880 122.820 0.026 0.000 2.014 274 A HA -0.119 4.198 4.320 -0.005 0.000 0.218 274 A C 1.788 179.378 177.584 0.011 0.000 1.163 274 A CA 0.536 52.589 52.037 0.027 0.000 0.652 274 A CB -0.160 18.859 19.000 0.032 0.000 0.808 274 A HN 0.555 nan 8.150 nan 0.000 0.449 275 L N -1.115 120.106 121.223 -0.002 0.000 2.209 275 L HA 0.121 4.458 4.340 -0.005 0.000 0.207 275 L C 2.028 178.868 176.870 -0.051 0.000 1.094 275 L CA 1.315 56.138 54.840 -0.029 0.000 0.790 275 L CB -0.607 41.435 42.059 -0.028 0.000 0.932 275 L HN 0.288 nan 8.230 nan 0.000 0.447 276 L N -0.680 120.529 121.223 -0.023 0.000 2.017 276 L HA -0.193 4.144 4.340 -0.005 0.000 0.208 276 L C 2.497 179.336 176.870 -0.052 0.000 1.073 276 L CA 2.214 57.042 54.840 -0.019 0.000 0.745 276 L CB -0.621 41.460 42.059 0.035 0.000 0.894 276 L HN 0.432 nan 8.230 nan 0.000 0.432 277 M N -1.122 118.452 119.600 -0.044 0.000 2.108 277 M HA -0.197 4.280 4.480 -0.005 0.000 0.261 277 M C 2.298 178.511 176.300 -0.146 0.000 1.066 277 M CA 2.085 57.340 55.300 -0.075 0.000 1.107 277 M CB -0.550 32.026 32.600 -0.039 0.000 1.356 277 M HN 0.250 nan 8.290 nan 0.000 0.406 278 S N -0.152 115.466 115.700 -0.137 0.000 2.382 278 S HA -0.112 4.355 4.470 -0.005 0.000 0.228 278 S C 1.918 176.266 174.600 -0.421 0.000 1.027 278 S CA 1.465 59.499 58.200 -0.276 0.000 0.991 278 S CB -0.466 62.596 63.200 -0.230 0.000 0.823 278 S HN 0.622 nan 8.310 nan 0.000 0.469 279 S N 1.665 117.205 115.700 -0.265 0.000 2.370 279 S HA -0.097 4.370 4.470 -0.005 0.000 0.226 279 S C 1.797 176.290 174.600 -0.178 0.000 1.033 279 S CA 1.150 59.223 58.200 -0.212 0.000 1.011 279 S CB -0.216 62.906 63.200 -0.130 0.000 0.852 279 S HN 0.493 nan 8.310 nan 0.000 0.457 280 K N 0.689 120.994 120.400 -0.159 0.000 2.148 280 K HA 0.095 4.412 4.320 -0.005 0.000 0.204 280 K C 2.136 178.639 176.600 -0.161 0.000 1.050 280 K CA 0.981 57.190 56.287 -0.131 0.000 0.942 280 K CB -0.194 32.242 32.500 -0.108 0.000 0.724 280 K HN 0.347 nan 8.250 nan 0.000 0.446 281 M N 0.289 119.723 119.600 -0.278 0.000 2.156 281 M HA -0.112 4.365 4.480 -0.005 0.000 0.264 281 M C 2.103 178.329 176.300 -0.123 0.000 1.067 281 M CA 1.485 56.543 55.300 -0.403 0.000 1.131 281 M CB -0.231 31.885 32.600 -0.808 0.000 1.368 281 M HN 0.102 nan 8.290 nan 0.000 0.416 282 I N -0.506 119.948 120.570 -0.192 0.000 2.142 282 I HA -0.262 3.905 4.170 -0.005 0.000 0.240 282 I C 2.339 178.445 176.117 -0.018 0.000 1.078 282 I CA 1.125 62.392 61.300 -0.055 0.000 1.343 282 I CB -0.419 37.501 38.000 -0.133 0.000 1.046 282 I HN 0.041 nan 8.210 nan 0.000 0.405 283 V N 1.093 120.982 119.914 -0.042 0.000 2.287 283 V HA -0.343 3.774 4.120 -0.005 0.000 0.248 283 V C 2.696 178.779 176.094 -0.019 0.000 1.053 283 V CA 2.140 64.429 62.300 -0.018 0.000 1.027 283 V CB -1.082 30.722 31.823 -0.032 0.000 0.646 283 V HN 0.520 nan 8.190 nan 0.000 0.447 284 A N -0.071 122.739 122.820 -0.016 0.000 1.877 284 A HA -0.123 4.194 4.320 -0.005 0.000 0.216 284 A C 2.449 180.034 177.584 0.003 0.000 1.186 284 A CA 2.152 54.203 52.037 0.024 0.000 0.620 284 A CB -0.916 18.132 19.000 0.079 0.000 0.822 284 A HN 0.590 nan 8.150 nan 0.000 0.443 285 A N -0.932 121.850 122.820 -0.062 0.000 1.940 285 A HA -0.138 4.179 4.320 -0.005 0.000 0.219 285 A C 2.470 179.842 177.584 -0.354 0.000 1.176 285 A CA 2.240 54.087 52.037 -0.317 0.000 0.631 285 A CB -0.972 17.513 19.000 -0.858 0.000 0.814 285 A HN 0.523 nan 8.150 nan 0.000 0.446 286 S N -0.694 114.846 115.700 -0.267 0.000 2.368 286 S HA -0.173 4.294 4.470 -0.005 0.000 0.225 286 S C 1.929 176.577 174.600 0.080 0.000 1.030 286 S CA 1.593 59.832 58.200 0.065 0.000 0.999 286 S CB -0.335 62.958 63.200 0.155 0.000 0.844 286 S HN 0.681 nan 8.310 nan 0.000 0.459 287 E N 0.280 120.504 120.200 0.040 0.000 2.072 287 E HA -0.053 4.294 4.350 -0.005 0.000 0.190 287 E C 2.076 178.717 176.600 0.069 0.000 0.982 287 E CA 1.036 57.465 56.400 0.048 0.000 0.803 287 E CB -0.243 29.474 29.700 0.027 0.000 0.755 287 E HN 0.530 nan 8.360 nan 0.000 0.453 288 I N 1.507 122.121 120.570 0.072 0.000 2.264 288 I HA -0.290 3.877 4.170 -0.005 0.000 0.248 288 I C 2.552 178.800 176.117 0.219 0.000 1.111 288 I CA 1.070 62.445 61.300 0.125 0.000 1.382 288 I CB -0.223 37.814 38.000 0.062 0.000 1.060 288 I HN 0.062 nan 8.210 nan 0.000 0.418 289 A N -0.017 122.931 122.820 0.213 0.000 1.898 289 A HA -0.236 4.081 4.320 -0.005 0.000 0.216 289 A C 2.244 179.964 177.584 0.227 0.000 1.181 289 A CA 1.396 53.601 52.037 0.280 0.000 0.620 289 A CB -0.541 18.674 19.000 0.358 0.000 0.819 289 A HN 0.463 nan 8.150 nan 0.000 0.442 290 Q N -0.916 118.980 119.800 0.161 0.000 2.050 290 Q HA -0.216 4.121 4.340 -0.005 0.000 0.202 290 Q C 2.333 178.384 176.000 0.085 0.000 0.980 290 Q CA 1.643 57.511 55.803 0.109 0.000 0.840 290 Q CB -0.281 28.503 28.738 0.076 0.000 0.898 290 Q HN 0.705 nan 8.270 nan 0.000 0.424 291 R N 0.108 120.644 120.500 0.060 0.000 2.159 291 R HA -0.161 4.177 4.340 -0.005 0.000 0.237 291 R C 1.306 177.525 176.300 -0.136 0.000 1.131 291 R CA 1.248 57.322 56.100 -0.044 0.000 0.982 291 R CB 0.052 30.303 30.300 -0.081 0.000 0.868 291 R HN 0.391 nan 8.270 nan 0.000 0.453 292 H N -0.966 118.135 119.070 0.053 0.000 2.549 292 H HA 0.067 4.620 4.556 -0.005 0.000 0.279 292 H C 0.101 175.526 175.328 0.162 0.000 1.018 292 H CA 0.277 56.361 56.048 0.060 0.000 1.175 292 H CB 0.401 30.168 29.762 0.009 0.000 1.485 292 H HN 0.234 nan 8.280 nan 0.000 0.543 293 N N 0.746 119.568 118.700 0.204 0.000 2.754 293 N HA -0.134 4.603 4.740 -0.005 0.000 0.248 293 N C 0.163 175.749 175.510 0.127 0.000 1.093 293 N CA 0.747 53.880 53.050 0.138 0.000 0.699 293 N CB -0.991 37.550 38.487 0.089 0.000 1.016 293 N HN 0.564 nan 8.380 nan 0.000 0.552 294 G N -0.897 108.057 108.800 0.258 0.000 2.795 294 G HA2 0.773 4.730 3.960 -0.005 0.000 0.267 294 G HA3 0.773 4.730 3.960 -0.005 0.000 0.267 294 G C -0.722 174.284 174.900 0.177 0.000 1.362 294 G CA -0.711 44.541 45.100 0.253 0.000 1.048 294 G HN 0.178 nan 8.290 nan 0.000 0.547 295 L N -0.282 121.060 121.223 0.198 0.000 2.386 295 L HA 0.547 4.884 4.340 -0.005 0.000 0.271 295 L C -1.402 175.603 176.870 0.224 0.000 0.993 295 L CA -0.708 54.230 54.840 0.164 0.000 0.819 295 L CB 2.367 44.475 42.059 0.081 0.000 1.294 295 L HN 0.503 nan 8.230 nan 0.000 0.414 296 F N 1.540 121.494 119.950 0.006 0.000 2.532 296 F HA 0.740 5.264 4.527 -0.006 0.000 0.321 296 F C -0.657 175.043 175.800 -0.167 0.000 1.089 296 F CA -0.115 57.782 58.000 -0.172 0.000 0.926 296 F CB 2.149 41.056 39.000 -0.154 0.000 1.168 296 F HN 0.311 nan 8.300 nan 0.000 0.459 297 T N 5.059 118.819 114.554 -1.323 0.000 2.971 297 T HA 0.259 4.606 4.350 -0.005 0.000 0.304 297 T C -1.670 172.282 174.700 -1.247 0.000 1.038 297 T CA -0.512 60.934 62.100 -1.090 0.000 1.007 297 T CB 1.044 69.589 68.868 -0.538 0.000 1.055 297 T HN 0.799 nan 8.240 nan 0.000 0.451 298 C N 2.954 121.729 119.300 -0.876 0.000 2.255 298 C HA 0.741 5.198 4.460 -0.005 0.000 0.326 298 C C 1.591 176.420 174.990 -0.268 0.000 1.258 298 C CA -0.022 58.762 59.018 -0.390 0.000 1.676 298 C CB -1.013 26.679 27.740 -0.081 0.000 2.314 298 C HN 1.137 nan 8.230 nan 0.000 0.509 299 G N 4.822 113.473 108.800 -0.249 0.000 2.850 299 G HA2 0.284 4.241 3.960 -0.005 0.000 0.211 299 G HA3 0.284 4.241 3.960 -0.005 0.000 0.211 299 G C 0.218 175.038 174.900 -0.132 0.000 1.124 299 G CA 0.169 45.146 45.100 -0.204 0.000 0.769 299 G HN 0.671 nan 8.290 nan 0.000 0.535 300 I N 0.819 121.335 120.570 -0.091 0.000 2.499 300 I HA 0.546 4.713 4.170 -0.005 0.000 0.288 300 I C -1.489 174.655 176.117 0.045 0.000 1.048 300 I CA -0.779 60.498 61.300 -0.038 0.000 1.062 300 I CB 2.543 40.509 38.000 -0.057 0.000 1.238 300 I HN -0.068 nan 8.210 nan 0.000 0.426 301 I N 5.647 126.244 120.570 0.045 0.000 2.656 301 I HA 0.437 4.604 4.170 -0.005 0.000 0.292 301 I C -1.916 174.246 176.117 0.075 0.000 1.144 301 I CA -0.078 61.277 61.300 0.093 0.000 1.038 301 I CB 2.316 40.343 38.000 0.043 0.000 1.244 301 I HN 0.527 nan 8.210 nan 0.000 0.420 302 D N 6.219 126.676 120.400 0.096 0.000 2.936 302 D HA 0.667 5.304 4.640 -0.005 0.000 0.238 302 D C -1.074 175.289 176.300 0.104 0.000 1.248 302 D CA -0.179 53.874 54.000 0.088 0.000 0.903 302 D CB 2.186 43.012 40.800 0.043 0.000 1.544 302 D HN 0.615 nan 8.370 nan 0.000 0.543 303 A N 2.345 125.252 122.820 0.145 0.000 2.324 303 A HA 0.706 5.023 4.320 -0.005 0.000 0.330 303 A C -0.419 177.264 177.584 0.165 0.000 1.165 303 A CA -0.633 51.481 52.037 0.129 0.000 0.813 303 A CB 0.899 19.955 19.000 0.094 0.000 1.197 303 A HN 0.429 nan 8.150 nan 0.000 0.484 304 K N 2.159 122.622 120.400 0.105 0.000 2.259 304 K HA 0.496 4.813 4.320 -0.005 0.000 0.249 304 K C -2.274 174.373 176.600 0.078 0.000 0.942 304 K CA -1.772 54.576 56.287 0.102 0.000 0.816 304 K CB 2.164 34.706 32.500 0.071 0.000 1.155 304 K HN 0.376 nan 8.250 nan 0.000 0.428 305 P HA 0.012 nan 4.420 nan 0.000 0.262 305 P C -0.951 176.457 177.300 0.181 0.000 1.304 305 P CA -0.106 63.054 63.100 0.101 0.000 0.859 305 P CB -0.026 31.715 31.700 0.068 0.000 1.310 306 Y N -0.562 119.734 120.300 -0.008 0.000 3.027 306 Y HA -0.201 4.347 4.550 -0.003 0.000 0.146 306 Y C -1.108 174.782 175.900 -0.016 0.000 1.924 306 Y CA 0.214 58.307 58.100 -0.012 0.000 1.039 306 Y CB -2.117 36.339 38.460 -0.007 0.000 1.555 306 Y HN -0.044 nan 8.280 nan 0.000 0.371 307 S N 0.910 116.532 115.700 -0.130 0.000 2.536 307 S HA 0.460 4.927 4.470 -0.005 0.000 0.271 307 S C 0.578 175.071 174.600 -0.178 0.000 1.134 307 S CA -0.521 57.598 58.200 -0.134 0.000 0.897 307 S CB 2.020 65.192 63.200 -0.047 0.000 1.094 307 S HN 0.232 nan 8.310 nan 0.000 0.473 308 V N 2.044 121.855 119.914 -0.172 0.000 2.636 308 V HA -0.178 3.939 4.120 -0.005 0.000 0.258 308 V C 1.728 177.727 176.094 -0.158 0.000 1.092 308 V CA 1.973 64.180 62.300 -0.156 0.000 1.110 308 V CB -0.644 31.109 31.823 -0.116 0.000 0.685 308 V HN 0.766 nan 8.190 nan 0.000 0.481 309 N N -1.098 117.504 118.700 -0.165 0.000 2.220 309 N HA 0.260 4.997 4.740 -0.005 0.000 0.195 309 N C 0.027 175.336 175.510 -0.335 0.000 1.123 309 N CA 0.128 53.032 53.050 -0.244 0.000 0.874 309 N CB 0.447 38.839 38.487 -0.159 0.000 0.995 309 N HN 0.451 nan 8.380 nan 0.000 0.498 310 I N 1.001 121.449 120.570 -0.203 0.000 2.465 310 I HA 0.333 4.500 4.170 -0.005 0.000 0.291 310 I C -0.294 175.751 176.117 -0.120 0.000 1.014 310 I CA -0.890 60.319 61.300 -0.153 0.000 1.093 310 I CB 2.452 40.413 38.000 -0.066 0.000 1.267 310 I HN -0.187 nan 8.210 nan 0.000 0.431 311 I N 7.960 128.465 120.570 -0.110 0.000 2.662 311 I HA 0.052 4.219 4.170 -0.005 0.000 0.285 311 I C -2.038 174.058 176.117 -0.034 0.000 1.161 311 I CA -1.146 60.109 61.300 -0.075 0.000 1.415 311 I CB -0.028 37.929 38.000 -0.071 0.000 1.385 311 I HN 0.223 nan 8.210 nan 0.000 0.552 312 P HA -0.006 nan 4.420 nan 0.000 0.263 312 P C 0.726 178.039 177.300 0.022 0.000 1.195 312 P CA 0.261 63.365 63.100 0.005 0.000 0.762 312 P CB 0.733 32.437 31.700 0.006 0.000 0.799 313 G N 2.351 111.173 108.800 0.038 0.000 2.986 313 G HA2 0.025 3.982 3.960 -0.005 0.000 0.213 313 G HA3 0.025 3.982 3.960 -0.005 0.000 0.213 313 G C 0.110 175.054 174.900 0.072 0.000 1.156 313 G CA 0.203 45.338 45.100 0.058 0.000 0.763 313 G HN 0.526 nan 8.290 nan 0.000 0.547 314 E N -0.109 120.117 120.200 0.044 0.000 2.321 314 E HA 0.481 4.828 4.350 -0.005 0.000 0.281 314 E C -1.885 174.716 176.600 0.002 0.000 0.910 314 E CA -0.457 55.939 56.400 -0.007 0.000 0.770 314 E CB 2.745 32.453 29.700 0.014 0.000 1.225 314 E HN -0.100 nan 8.360 nan 0.000 0.417 315 V N 2.410 122.317 119.914 -0.012 0.000 2.638 315 V HA 0.447 4.564 4.120 -0.005 0.000 0.306 315 V C -0.547 175.594 176.094 0.077 0.000 1.052 315 V CA -0.716 61.623 62.300 0.065 0.000 0.885 315 V CB 2.091 33.983 31.823 0.116 0.000 0.999 315 V HN 0.613 nan 8.190 nan 0.000 0.424 316 S N 4.833 120.591 115.700 0.096 0.000 2.449 316 S HA 0.868 5.335 4.470 -0.005 0.000 0.310 316 S C -0.777 173.930 174.600 0.179 0.000 1.096 316 S CA -0.465 57.772 58.200 0.061 0.000 1.095 316 S CB 0.915 64.124 63.200 0.015 0.000 1.007 316 S HN 0.649 nan 8.310 nan 0.000 0.474 317 F N -0.073 119.894 119.950 0.027 0.000 2.643 317 F HA 0.854 5.379 4.527 -0.004 0.000 0.314 317 F C -0.185 175.644 175.800 0.049 0.000 1.096 317 F CA -1.036 56.979 58.000 0.026 0.000 0.953 317 F CB 0.926 39.943 39.000 0.028 0.000 1.345 317 F HN 0.433 nan 8.300 nan 0.000 0.468 318 T N 0.333 114.995 114.554 0.180 0.000 2.918 318 T HA 0.794 5.141 4.350 -0.005 0.000 0.286 318 T C -0.998 173.754 174.700 0.087 0.000 1.026 318 T CA -0.828 61.295 62.100 0.040 0.000 1.031 318 T CB 1.677 70.500 68.868 -0.075 0.000 1.046 318 T HN 0.787 nan 8.240 nan 0.000 0.479 319 L N 2.045 123.302 121.223 0.057 0.000 2.376 319 L HA 0.505 4.842 4.340 -0.005 0.000 0.275 319 L C -0.871 175.922 176.870 -0.127 0.000 0.987 319 L CA -0.913 53.948 54.840 0.035 0.000 0.828 319 L CB 1.818 44.089 42.059 0.355 0.000 1.249 319 L HN 0.700 nan 8.230 nan 0.000 0.409 320 D N 3.513 123.650 120.400 -0.437 0.000 2.472 320 D HA 0.341 4.978 4.640 -0.005 0.000 0.234 320 D C -1.041 175.145 176.300 -0.189 0.000 1.088 320 D CA -0.207 53.639 54.000 -0.257 0.000 0.882 320 D CB 0.525 41.022 40.800 -0.506 0.000 1.037 320 D HN 0.103 nan 8.370 nan 0.000 0.520 321 F N 3.141 123.264 119.950 0.288 0.000 2.408 321 F HA 0.475 5.000 4.527 -0.005 0.000 0.344 321 F C 1.132 177.086 175.800 0.257 0.000 1.112 321 F CA -0.591 57.570 58.000 0.269 0.000 1.096 321 F CB 1.097 40.234 39.000 0.228 0.000 1.129 321 F HN -0.082 nan 8.300 nan 0.000 0.486 322 R N 2.602 123.330 120.500 0.381 0.000 2.686 322 R HA 0.498 4.835 4.340 -0.005 0.000 0.286 322 R C -1.344 175.105 176.300 0.248 0.000 0.969 322 R CA -0.875 55.395 56.100 0.282 0.000 0.898 322 R CB 2.244 32.659 30.300 0.192 0.000 1.183 322 R HN 0.712 nan 8.270 nan 0.000 0.456 323 H N 1.842 120.943 119.070 0.053 0.000 3.112 323 H HA 0.172 4.725 4.556 -0.005 0.000 0.347 323 H C -2.269 172.947 175.328 -0.187 0.000 1.188 323 H CA -1.307 54.703 56.048 -0.062 0.000 1.240 323 H CB 2.848 32.578 29.762 -0.054 0.000 1.920 323 H HN 0.126 nan 8.280 nan 0.000 0.535 324 P HA -0.126 nan 4.420 nan 0.000 0.215 324 P C 0.347 177.459 177.300 -0.313 0.000 1.153 324 P CA 1.083 63.686 63.100 -0.829 0.000 0.853 324 P CB 0.197 30.930 31.700 -1.613 0.000 0.788 325 S N -0.060 115.706 115.700 0.109 0.000 2.448 325 S HA 0.063 4.530 4.470 -0.005 0.000 0.279 325 S C 1.106 175.699 174.600 -0.012 0.000 1.195 325 S CA -0.515 57.711 58.200 0.044 0.000 1.051 325 S CB -0.320 62.889 63.200 0.014 0.000 0.948 325 S HN -0.036 nan 8.310 nan 0.000 0.493 326 D N 3.413 123.794 120.400 -0.032 0.000 2.178 326 D HA -0.107 4.530 4.640 -0.005 0.000 0.201 326 D C 0.928 177.175 176.300 -0.089 0.000 0.980 326 D CA 1.162 55.130 54.000 -0.054 0.000 0.842 326 D CB 0.164 40.934 40.800 -0.049 0.000 0.948 326 D HN 0.711 nan 8.370 nan 0.000 0.472 327 D N -0.063 120.280 120.400 -0.095 0.000 2.224 327 D HA -0.069 4.568 4.640 -0.005 0.000 0.205 327 D C 2.155 178.349 176.300 -0.177 0.000 0.965 327 D CA 0.328 54.260 54.000 -0.113 0.000 0.852 327 D CB 0.392 41.143 40.800 -0.082 0.000 0.947 327 D HN 0.143 nan 8.370 nan 0.000 0.494 328 V N 1.297 121.051 119.914 -0.268 0.000 2.649 328 V HA -0.136 3.981 4.120 -0.005 0.000 0.248 328 V C 2.338 178.161 176.094 -0.451 0.000 1.054 328 V CA 0.550 62.587 62.300 -0.439 0.000 1.073 328 V CB -0.167 31.172 31.823 -0.807 0.000 0.699 328 V HN 0.086 nan 8.190 nan 0.000 0.463 329 L N 1.388 122.423 121.223 -0.313 0.000 2.017 329 L HA -0.097 4.240 4.340 -0.005 0.000 0.208 329 L C 2.508 179.245 176.870 -0.223 0.000 1.073 329 L CA 2.469 57.200 54.840 -0.181 0.000 0.745 329 L CB -0.976 41.059 42.059 -0.039 0.000 0.894 329 L HN 0.216 nan 8.230 nan 0.000 0.432 330 A N -1.398 121.309 122.820 -0.189 0.000 1.917 330 A HA -0.270 4.047 4.320 -0.005 0.000 0.219 330 A C 2.276 179.722 177.584 -0.229 0.000 1.182 330 A CA 2.622 54.551 52.037 -0.180 0.000 0.633 330 A CB -1.369 17.551 19.000 -0.134 0.000 0.819 330 A HN 0.563 nan 8.150 nan 0.000 0.448 331 T N -0.175 114.219 114.554 -0.266 0.000 2.708 331 T HA -0.143 4.204 4.350 -0.005 0.000 0.266 331 T C 1.956 176.396 174.700 -0.433 0.000 1.037 331 T CA 1.702 63.624 62.100 -0.297 0.000 1.146 331 T CB -0.306 68.398 68.868 -0.273 0.000 0.865 331 T HN 0.448 nan 8.240 nan 0.000 0.435 332 M N 0.439 119.691 119.600 -0.580 0.000 2.080 332 M HA -0.066 4.411 4.480 -0.005 0.000 0.260 332 M C 2.203 178.142 176.300 -0.601 0.000 1.068 332 M CA 1.702 56.627 55.300 -0.625 0.000 1.109 332 M CB -0.602 31.699 32.600 -0.498 0.000 1.342 332 M HN 0.193 nan 8.290 nan 0.000 0.405 333 L N -0.432 120.439 121.223 -0.587 0.000 2.141 333 L HA -0.209 4.128 4.340 -0.005 0.000 0.209 333 L C 2.457 179.103 176.870 -0.373 0.000 1.094 333 L CA 1.216 55.709 54.840 -0.578 0.000 0.763 333 L CB -0.543 41.276 42.059 -0.401 0.000 0.908 333 L HN 0.237 nan 8.230 nan 0.000 0.437 334 K N -0.093 120.138 120.400 -0.282 0.000 2.025 334 K HA -0.151 4.166 4.320 -0.005 0.000 0.207 334 K C 2.008 178.502 176.600 -0.177 0.000 1.049 334 K CA 1.271 57.444 56.287 -0.189 0.000 0.933 334 K CB -0.080 32.333 32.500 -0.145 0.000 0.714 334 K HN 0.383 nan 8.250 nan 0.000 0.438 335 E N 0.500 120.579 120.200 -0.201 0.000 2.110 335 E HA -0.169 4.178 4.350 -0.005 0.000 0.193 335 E C 2.038 178.536 176.600 -0.170 0.000 0.988 335 E CA 1.006 57.323 56.400 -0.137 0.000 0.804 335 E CB -0.060 29.591 29.700 -0.083 0.000 0.745 335 E HN 0.287 nan 8.360 nan 0.000 0.458 336 A N 1.698 124.335 122.820 -0.306 0.000 1.873 336 A HA -0.041 4.276 4.320 -0.005 0.000 0.215 336 A C 2.445 179.709 177.584 -0.533 0.000 1.186 336 A CA 1.543 53.308 52.037 -0.454 0.000 0.616 336 A CB -0.567 18.059 19.000 -0.624 0.000 0.823 336 A HN 0.273 nan 8.150 nan 0.000 0.442 337 A N -0.129 122.467 122.820 -0.374 0.000 1.940 337 A HA 0.113 4.430 4.320 -0.005 0.000 0.219 337 A C 2.440 180.030 177.584 0.010 0.000 1.176 337 A CA 2.183 54.127 52.037 -0.154 0.000 0.631 337 A CB -0.874 18.083 19.000 -0.072 0.000 0.814 337 A HN 1.047 nan 8.150 nan 0.000 0.446 338 A N -0.596 122.208 122.820 -0.027 0.000 1.968 338 A HA -0.012 4.305 4.320 -0.005 0.000 0.217 338 A C 1.947 179.571 177.584 0.066 0.000 1.169 338 A CA 1.863 53.918 52.037 0.030 0.000 0.638 338 A CB -0.328 18.672 19.000 -0.001 0.000 0.812 338 A HN 0.546 nan 8.150 nan 0.000 0.446 339 E N -0.616 119.616 120.200 0.053 0.000 2.072 339 E HA -0.099 4.248 4.350 -0.005 0.000 0.190 339 E C 1.490 178.238 176.600 0.248 0.000 0.982 339 E CA 1.054 57.527 56.400 0.121 0.000 0.803 339 E CB -0.428 29.334 29.700 0.104 0.000 0.755 339 E HN 0.443 nan 8.360 nan 0.000 0.453 340 F N 1.576 121.475 119.950 -0.085 0.000 2.095 340 F HA -0.135 4.390 4.527 -0.004 0.000 0.298 340 F C 1.949 177.695 175.800 -0.091 0.000 1.104 340 F CA 1.529 59.401 58.000 -0.215 0.000 1.232 340 F CB -1.072 37.634 39.000 -0.490 0.000 0.987 340 F HN 0.115 nan 8.300 nan 0.000 0.475 341 D N -0.621 119.955 120.400 0.292 0.000 2.182 341 D HA -0.151 4.486 4.640 -0.005 0.000 0.201 341 D C 2.430 178.830 176.300 0.168 0.000 0.986 341 D CA 0.853 55.029 54.000 0.293 0.000 0.847 341 D CB -0.270 40.667 40.800 0.228 0.000 0.942 341 D HN 0.186 nan 8.370 nan 0.000 0.467 342 R N 0.002 120.576 120.500 0.123 0.000 2.055 342 R HA 0.048 4.385 4.340 -0.005 0.000 0.226 342 R C 2.386 178.721 176.300 0.058 0.000 1.135 342 R CA 0.438 56.585 56.100 0.079 0.000 0.959 342 R CB -0.352 29.986 30.300 0.064 0.000 0.854 342 R HN 0.154 nan 8.270 nan 0.000 0.431 343 L N 0.732 121.981 121.223 0.042 0.000 2.079 343 L HA -0.212 4.125 4.340 -0.005 0.000 0.210 343 L C 2.453 179.321 176.870 -0.003 0.000 1.081 343 L CA 0.801 55.639 54.840 -0.004 0.000 0.752 343 L CB -0.344 41.677 42.059 -0.063 0.000 0.896 343 L HN 0.250 nan 8.230 nan 0.000 0.433 344 I N -0.198 120.384 120.570 0.020 0.000 2.423 344 I HA -0.267 3.900 4.170 -0.005 0.000 0.254 344 I C 2.207 178.367 176.117 0.071 0.000 1.151 344 I CA 1.584 62.920 61.300 0.060 0.000 1.421 344 I CB -0.254 37.852 38.000 0.178 0.000 1.079 344 I HN 0.106 nan 8.210 nan 0.000 0.431 345 K N 0.059 120.498 120.400 0.066 0.000 2.361 345 K HA 0.242 4.559 4.320 -0.005 0.000 0.196 345 K C 0.562 177.186 176.600 0.040 0.000 1.039 345 K CA 0.310 56.631 56.287 0.057 0.000 1.001 345 K CB 0.004 32.538 32.500 0.056 0.000 0.795 345 K HN 0.284 nan 8.250 nan 0.000 0.495 346 I N 2.519 123.107 120.570 0.030 0.000 2.278 346 I HA 0.054 4.221 4.170 -0.005 0.000 0.296 346 I C -0.466 175.663 176.117 0.021 0.000 1.121 346 I CA -0.302 61.010 61.300 0.019 0.000 1.267 346 I CB -0.148 37.856 38.000 0.008 0.000 1.447 346 I HN -0.025 nan 8.210 nan 0.000 0.509 347 N N 3.483 122.201 118.700 0.029 0.000 2.635 347 N HA 0.141 4.878 4.740 -0.005 0.000 0.260 347 N C -0.171 175.365 175.510 0.043 0.000 1.078 347 N CA -0.484 52.590 53.050 0.040 0.000 1.012 347 N CB 1.402 39.918 38.487 0.049 0.000 1.677 347 N HN 0.311 nan 8.380 nan 0.000 0.514 348 D N 1.093 121.524 120.400 0.051 0.000 2.144 348 D HA 0.022 4.659 4.640 -0.005 0.000 0.199 348 D C 1.648 177.981 176.300 0.055 0.000 0.984 348 D CA 1.373 55.404 54.000 0.051 0.000 0.834 348 D CB -0.049 40.788 40.800 0.063 0.000 0.955 348 D HN 0.635 nan 8.370 nan 0.000 0.465 349 G N -0.878 107.962 108.800 0.066 0.000 2.956 349 G HA2 0.401 4.358 3.960 -0.005 0.000 0.207 349 G HA3 0.401 4.358 3.960 -0.005 0.000 0.207 349 G C 0.701 175.630 174.900 0.047 0.000 1.162 349 G CA 0.221 45.355 45.100 0.057 0.000 0.796 349 G HN 0.599 nan 8.290 nan 0.000 0.527 350 G N -1.702 107.125 108.800 0.045 0.000 2.515 350 G HA2 0.449 4.406 3.960 -0.005 0.000 0.686 350 G HA3 0.449 4.406 3.960 -0.005 0.000 0.686 350 G C -0.172 174.756 174.900 0.047 0.000 1.274 350 G CA -0.395 44.729 45.100 0.041 0.000 0.874 350 G HN 1.188 nan 8.290 nan 0.000 0.631 351 A N 0.023 122.871 122.820 0.047 0.000 2.440 351 A HA 0.705 5.022 4.320 -0.005 0.000 0.251 351 A C 0.635 178.259 177.584 0.067 0.000 1.089 351 A CA 0.213 52.284 52.037 0.057 0.000 0.779 351 A CB 0.391 19.425 19.000 0.056 0.000 1.022 351 A HN 1.319 nan 8.150 nan 0.000 0.492 352 L N 1.572 122.844 121.223 0.081 0.000 2.488 352 L HA 0.554 4.891 4.340 -0.005 0.000 0.249 352 L C 1.075 178.025 176.870 0.133 0.000 1.151 352 L CA 0.549 55.451 54.840 0.104 0.000 0.806 352 L CB 1.133 43.253 42.059 0.102 0.000 1.261 352 L HN 0.878 nan 8.230 nan 0.000 0.484 353 S N -1.121 114.684 115.700 0.174 0.000 2.632 353 S HA 0.802 5.269 4.470 -0.005 0.000 0.289 353 S C -1.186 173.600 174.600 0.311 0.000 1.115 353 S CA -0.686 57.635 58.200 0.201 0.000 0.889 353 S CB 1.787 65.057 63.200 0.116 0.000 1.116 353 S HN 0.547 nan 8.310 nan 0.000 0.486 354 Y N -0.946 119.435 120.300 0.135 0.000 2.562 354 Y HA 0.857 5.404 4.550 -0.005 0.000 0.345 354 Y C -1.264 174.713 175.900 0.130 0.000 1.045 354 Y CA -0.944 57.231 58.100 0.127 0.000 1.028 354 Y CB 1.413 39.920 38.460 0.079 0.000 1.297 354 Y HN 0.637 nan 8.280 nan 0.000 0.463 355 E N 1.904 122.112 120.200 0.014 0.000 2.288 355 E HA 0.555 4.902 4.350 -0.005 0.000 0.268 355 E C -1.382 175.259 176.600 0.068 0.000 0.885 355 E CA -0.861 55.489 56.400 -0.082 0.000 0.767 355 E CB 2.251 31.971 29.700 0.033 0.000 1.220 355 E HN 0.775 nan 8.360 nan 0.000 0.427 356 S N 0.156 115.882 115.700 0.043 0.000 2.570 356 S HA 0.722 5.189 4.470 -0.005 0.000 0.286 356 S C -0.663 173.976 174.600 0.065 0.000 1.099 356 S CA -0.938 57.328 58.200 0.110 0.000 0.913 356 S CB 2.279 65.608 63.200 0.214 0.000 1.085 356 S HN 0.522 nan 8.310 nan 0.000 0.480 357 E N 0.158 120.402 120.200 0.072 0.000 2.331 357 E HA 0.500 4.847 4.350 -0.005 0.000 0.275 357 E C -1.349 175.305 176.600 0.090 0.000 0.895 357 E CA -0.926 55.513 56.400 0.065 0.000 0.753 357 E CB 1.461 31.194 29.700 0.053 0.000 1.216 357 E HN 0.447 nan 8.360 nan 0.000 0.434 358 T N 3.323 117.928 114.554 0.084 0.000 2.870 358 T HA 0.143 4.490 4.350 -0.005 0.000 0.300 358 T C 0.890 175.660 174.700 0.116 0.000 0.989 358 T CA -0.047 62.116 62.100 0.106 0.000 1.139 358 T CB 0.469 69.381 68.868 0.073 0.000 0.920 358 T HN 0.472 nan 8.240 nan 0.000 0.537 359 L N 1.756 123.082 121.223 0.172 0.000 2.269 359 L HA 0.337 4.674 4.340 -0.005 0.000 0.200 359 L C 1.074 178.044 176.870 0.166 0.000 1.069 359 L CA 0.487 55.440 54.840 0.189 0.000 0.804 359 L CB 0.224 42.447 42.059 0.274 0.000 0.987 359 L HN 0.556 nan 8.230 nan 0.000 0.468 360 Q N -0.708 119.189 119.800 0.161 0.000 2.479 360 Q HA 0.540 4.877 4.340 -0.005 0.000 0.276 360 Q C -1.961 174.002 176.000 -0.061 0.000 0.989 360 Q CA -0.290 55.517 55.803 0.006 0.000 0.864 360 Q CB 3.294 31.964 28.738 -0.112 0.000 1.444 360 Q HN -0.172 nan 8.270 nan 0.000 0.388 361 V N 1.152 120.954 119.914 -0.186 0.000 2.932 361 V HA 0.728 4.845 4.120 -0.005 0.000 0.307 361 V C -1.440 174.326 176.094 -0.546 0.000 1.147 361 V CA -0.381 61.737 62.300 -0.303 0.000 0.951 361 V CB 2.462 34.198 31.823 -0.145 0.000 1.031 361 V HN 0.665 nan 8.190 nan 0.000 0.426 362 S N 5.158 120.386 115.700 -0.787 0.000 2.649 362 S HA 0.680 5.147 4.470 -0.005 0.000 0.274 362 S C -2.971 171.345 174.600 -0.472 0.000 1.176 362 S CA -0.823 56.926 58.200 -0.752 0.000 0.988 362 S CB 2.339 64.752 63.200 -1.311 0.000 1.071 362 S HN 0.528 nan 8.310 nan 0.000 0.478 363 P HA 0.417 nan 4.420 nan 0.000 0.276 363 P C -0.940 176.285 177.300 -0.126 0.000 1.252 363 P CA -0.466 62.533 63.100 -0.168 0.000 0.802 363 P CB 0.456 32.081 31.700 -0.125 0.000 1.035 364 A N 1.089 123.874 122.820 -0.057 0.000 2.425 364 A HA 0.376 4.693 4.320 -0.005 0.000 0.242 364 A C -0.326 177.250 177.584 -0.013 0.000 1.077 364 A CA -0.113 51.932 52.037 0.014 0.000 0.781 364 A CB -0.208 18.840 19.000 0.080 0.000 1.020 364 A HN 0.355 nan 8.150 nan 0.000 0.494 365 V N 2.911 122.801 119.914 -0.039 0.000 2.334 365 V HA 0.206 4.323 4.120 -0.005 0.000 0.281 365 V C -0.471 175.432 176.094 -0.319 0.000 1.016 365 V CA -0.752 61.434 62.300 -0.190 0.000 0.832 365 V CB 0.973 32.608 31.823 -0.313 0.000 0.999 365 V HN 0.866 nan 8.190 nan 0.000 0.439 366 N N 4.737 123.317 118.700 -0.201 0.000 2.408 366 N HA 0.506 5.244 4.740 -0.005 0.000 0.257 366 N C -0.570 174.826 175.510 -0.190 0.000 1.064 366 N CA -0.317 52.595 53.050 -0.229 0.000 0.952 366 N CB 0.538 38.994 38.487 -0.052 0.000 1.093 366 N HN 0.427 nan 8.380 nan 0.000 0.490 367 F N 1.098 120.928 119.950 -0.199 0.000 2.444 367 F HA 0.087 4.610 4.527 -0.005 0.000 0.331 367 F C 1.557 177.294 175.800 -0.105 0.000 1.167 367 F CA -0.388 57.518 58.000 -0.155 0.000 1.262 367 F CB 0.299 39.167 39.000 -0.220 0.000 1.196 367 F HN 0.397 nan 8.300 nan 0.000 0.583 368 H N 2.766 121.883 119.070 0.077 0.000 2.886 368 H HA -0.003 4.550 4.556 -0.005 0.000 0.329 368 H C 1.219 176.533 175.328 -0.023 0.000 1.044 368 H CA 0.413 56.459 56.048 -0.004 0.000 1.456 368 H CB 0.915 30.648 29.762 -0.048 0.000 1.464 368 H HN 0.818 nan 8.280 nan 0.000 0.573 369 E N 3.134 123.122 120.200 -0.352 0.000 2.160 369 E HA -0.144 4.203 4.350 -0.005 0.000 0.195 369 E C 1.285 177.857 176.600 -0.047 0.000 0.991 369 E CA 1.300 57.593 56.400 -0.178 0.000 0.810 369 E CB -0.002 29.579 29.700 -0.199 0.000 0.742 369 E HN 0.348 nan 8.360 nan 0.000 0.466 370 V N 1.104 121.062 119.914 0.073 0.000 2.323 370 V HA -0.249 3.868 4.120 -0.005 0.000 0.244 370 V C 2.687 178.832 176.094 0.086 0.000 1.041 370 V CA 1.568 63.898 62.300 0.050 0.000 1.025 370 V CB -0.457 31.337 31.823 -0.049 0.000 0.656 370 V HN 0.532 nan 8.190 nan 0.000 0.451 371 C N 0.110 119.482 119.300 0.119 0.000 2.413 371 C HA -0.146 4.311 4.460 -0.005 0.000 0.276 371 C C 2.597 177.648 174.990 0.102 0.000 1.248 371 C CA 1.003 60.042 59.018 0.035 0.000 1.742 371 C CB -1.002 26.509 27.740 -0.381 0.000 2.017 371 C HN 0.532 nan 8.230 nan 0.000 0.481 372 I N 0.612 121.200 120.570 0.031 0.000 2.208 372 I HA -0.202 3.965 4.170 -0.005 0.000 0.245 372 I C 2.719 178.872 176.117 0.060 0.000 1.097 372 I CA 1.478 62.792 61.300 0.024 0.000 1.363 372 I CB -0.574 37.422 38.000 -0.007 0.000 1.051 372 I HN 0.271 nan 8.210 nan 0.000 0.413 373 E N 0.517 120.755 120.200 0.064 0.000 2.110 373 E HA -0.201 4.146 4.350 -0.005 0.000 0.193 373 E C 2.355 179.013 176.600 0.097 0.000 0.988 373 E CA 1.225 57.672 56.400 0.078 0.000 0.804 373 E CB -0.376 29.356 29.700 0.054 0.000 0.745 373 E HN 0.501 nan 8.360 nan 0.000 0.458 374 C N -0.385 118.988 119.300 0.121 0.000 2.413 374 C HA -0.092 4.365 4.460 -0.005 0.000 0.276 374 C C 2.826 177.858 174.990 0.069 0.000 1.248 374 C CA 0.755 59.852 59.018 0.132 0.000 1.742 374 C CB -0.922 26.971 27.740 0.256 0.000 2.017 374 C HN 0.222 nan 8.230 nan 0.000 0.481 375 V N 0.674 120.634 119.914 0.077 0.000 2.358 375 V HA -0.170 3.947 4.120 -0.005 0.000 0.246 375 V C 2.462 178.540 176.094 -0.025 0.000 1.047 375 V CA 2.329 64.628 62.300 -0.000 0.000 1.035 375 V CB -0.710 31.117 31.823 0.006 0.000 0.658 375 V HN 0.569 nan 8.190 nan 0.000 0.452 376 S N -0.136 115.583 115.700 0.031 0.000 2.351 376 S HA -0.297 4.170 4.470 -0.005 0.000 0.220 376 S C 2.078 176.788 174.600 0.182 0.000 1.035 376 S CA 2.108 60.365 58.200 0.095 0.000 1.031 376 S CB -0.456 62.909 63.200 0.276 0.000 0.928 376 S HN 0.541 nan 8.310 nan 0.000 0.433 377 R N 0.978 121.585 120.500 0.179 0.000 2.105 377 R HA -0.087 4.250 4.340 -0.005 0.000 0.239 377 R C 2.512 178.874 176.300 0.104 0.000 1.135 377 R CA 1.593 57.794 56.100 0.170 0.000 0.967 377 R CB -0.472 29.897 30.300 0.115 0.000 0.861 377 R HN 0.382 nan 8.270 nan 0.000 0.442 378 S N -0.591 115.131 115.700 0.037 0.000 2.383 378 S HA -0.074 4.393 4.470 -0.005 0.000 0.227 378 S C 1.895 176.490 174.600 -0.008 0.000 1.026 378 S CA 1.074 59.268 58.200 -0.011 0.000 0.981 378 S CB -0.178 62.985 63.200 -0.062 0.000 0.818 378 S HN 0.523 nan 8.310 nan 0.000 0.472 379 A N 0.609 123.391 122.820 -0.063 0.000 1.854 379 A HA 0.155 4.472 4.320 -0.005 0.000 0.214 379 A C 1.815 179.353 177.584 -0.076 0.000 1.192 379 A CA 1.228 53.194 52.037 -0.117 0.000 0.611 379 A CB -1.132 17.619 19.000 -0.415 0.000 0.832 379 A HN 0.629 nan 8.150 nan 0.000 0.442 380 F N 0.132 120.137 119.950 0.093 0.000 2.641 380 F HA 0.036 4.560 4.527 -0.005 0.000 0.298 380 F C 2.418 178.241 175.800 0.039 0.000 1.146 380 F CA 0.515 58.559 58.000 0.073 0.000 1.464 380 F CB 0.017 39.045 39.000 0.047 0.000 1.101 380 F HN 0.271 nan 8.300 nan 0.000 0.585 381 A N -0.696 122.210 122.820 0.143 0.000 2.123 381 A HA -0.016 4.301 4.320 -0.005 0.000 0.214 381 A C 1.854 179.414 177.584 -0.040 0.000 1.152 381 A CA 0.784 52.852 52.037 0.052 0.000 0.728 381 A CB -0.117 18.897 19.000 0.024 0.000 0.814 381 A HN 0.445 nan 8.150 nan 0.000 0.464 382 Q N -2.457 117.287 119.800 -0.093 0.000 2.179 382 Q HA 0.347 4.684 4.340 -0.005 0.000 0.244 382 Q C -1.213 174.341 176.000 -0.743 0.000 0.808 382 Q CA -0.011 55.560 55.803 -0.386 0.000 0.955 382 Q CB 1.114 29.597 28.738 -0.424 0.000 1.141 382 Q HN 0.555 nan 8.270 nan 0.000 0.485 383 F N 0.624 120.564 119.950 -0.016 0.000 2.588 383 F HA 0.392 4.916 4.527 -0.005 0.000 0.310 383 F C -0.249 175.581 175.800 0.050 0.000 1.082 383 F CA -1.177 56.818 58.000 -0.008 0.000 0.929 383 F CB 1.516 40.482 39.000 -0.057 0.000 1.254 383 F HN -0.373 nan 8.300 nan 0.000 0.455 384 K N 1.579 122.116 120.400 0.228 0.000 2.414 384 K HA 0.050 4.367 4.320 -0.005 0.000 0.272 384 K C 1.073 177.815 176.600 0.237 0.000 0.993 384 K CA -0.185 56.213 56.287 0.186 0.000 0.964 384 K CB 0.723 33.301 32.500 0.129 0.000 0.925 384 K HN 0.705 nan 8.250 nan 0.000 0.487 385 K N 0.951 121.501 120.400 0.250 0.000 2.211 385 K HA -0.212 4.105 4.320 -0.005 0.000 0.204 385 K C 0.615 177.354 176.600 0.231 0.000 1.047 385 K CA 2.220 58.707 56.287 0.333 0.000 0.935 385 K CB -0.118 32.502 32.500 0.199 0.000 0.728 385 K HN 0.663 nan 8.250 nan 0.000 0.452 386 D N 0.136 120.624 120.400 0.147 0.000 2.363 386 D HA -0.113 4.524 4.640 -0.005 0.000 0.226 386 D C 1.420 177.766 176.300 0.077 0.000 1.020 386 D CA 0.408 54.468 54.000 0.100 0.000 0.892 386 D CB 0.145 40.990 40.800 0.075 0.000 0.900 386 D HN 0.273 nan 8.370 nan 0.000 0.531 387 Q N -0.009 119.840 119.800 0.082 0.000 2.356 387 Q HA 0.189 4.526 4.340 -0.005 0.000 0.205 387 Q C -0.215 175.738 176.000 -0.078 0.000 0.901 387 Q CA 0.185 55.997 55.803 0.015 0.000 0.938 387 Q CB 1.724 30.502 28.738 0.067 0.000 1.081 387 Q HN 0.250 nan 8.270 nan 0.000 0.517 388 V N 1.037 120.929 119.914 -0.036 0.000 2.735 388 V HA 0.485 4.602 4.120 -0.005 0.000 0.310 388 V C -0.300 175.780 176.094 -0.022 0.000 1.061 388 V CA -0.816 61.407 62.300 -0.128 0.000 0.913 388 V CB 2.733 34.357 31.823 -0.331 0.000 1.005 388 V HN 0.007 nan 8.190 nan 0.000 0.428 389 R N 2.644 123.118 120.500 -0.044 0.000 2.621 389 R HA 0.420 4.757 4.340 -0.005 0.000 0.284 389 R C -1.001 175.306 176.300 0.011 0.000 0.998 389 R CA -0.602 55.510 56.100 0.019 0.000 0.895 389 R CB 2.338 32.651 30.300 0.023 0.000 1.195 389 R HN 0.798 nan 8.270 nan 0.000 0.450 390 Q N 2.948 122.778 119.800 0.049 0.000 2.327 390 Q HA 0.379 4.716 4.340 -0.005 0.000 0.254 390 Q C -0.303 175.723 176.000 0.044 0.000 0.952 390 Q CA 0.149 55.968 55.803 0.026 0.000 0.884 390 Q CB 1.581 30.351 28.738 0.055 0.000 1.224 390 Q HN 0.493 nan 8.270 nan 0.000 0.422 391 I N 0.793 121.357 120.570 -0.010 0.000 2.918 391 I HA 0.334 4.501 4.170 -0.005 0.000 0.301 391 I C -1.876 174.233 176.117 -0.013 0.000 1.312 391 I CA -0.752 60.587 61.300 0.064 0.000 1.007 391 I CB 1.809 39.861 38.000 0.086 0.000 1.281 391 I HN 0.608 nan 8.210 nan 0.000 0.440 392 W N 4.898 126.201 121.300 0.006 0.000 2.478 392 W HA 0.534 5.191 4.660 -0.005 0.000 0.318 392 W C 0.293 176.870 176.519 0.097 0.000 1.062 392 W CA -0.230 57.115 57.345 0.000 0.000 1.210 392 W CB 1.919 31.373 29.460 -0.010 0.000 1.325 392 W HN 0.318 nan 8.180 nan 0.000 0.496 393 S N 1.659 117.539 115.700 0.301 0.000 2.548 393 S HA 0.406 4.873 4.470 -0.005 0.000 0.277 393 S C 0.947 175.779 174.600 0.387 0.000 1.315 393 S CA 0.070 58.555 58.200 0.476 0.000 1.050 393 S CB 0.573 64.115 63.200 0.572 0.000 0.918 393 S HN 0.720 nan 8.310 nan 0.000 0.497 394 G N 2.346 111.344 108.800 0.330 0.000 3.393 394 G HA2 0.587 4.544 3.960 -0.005 0.000 0.255 394 G HA3 0.587 4.544 3.960 -0.005 0.000 0.255 394 G C -0.013 174.991 174.900 0.174 0.000 1.097 394 G CA 0.312 45.544 45.100 0.221 0.000 0.780 394 G HN 0.987 nan 8.290 nan 0.000 0.540 395 A N -0.835 122.091 122.820 0.176 0.000 2.556 395 A HA 0.834 5.151 4.320 -0.005 0.000 0.294 395 A C -0.013 177.534 177.584 -0.061 0.000 1.091 395 A CA -0.143 51.915 52.037 0.035 0.000 0.704 395 A CB 1.093 20.048 19.000 -0.075 0.000 1.300 395 A HN 0.624 nan 8.150 nan 0.000 0.406 396 G N 0.241 108.961 108.800 -0.134 0.000 2.400 396 G HA2 0.604 4.561 3.960 -0.005 0.000 0.301 396 G HA3 0.604 4.561 3.960 -0.005 0.000 0.301 396 G C -0.546 174.133 174.900 -0.369 0.000 1.154 396 G CA -0.220 44.814 45.100 -0.111 0.000 0.852 396 G HN 0.712 nan 8.290 nan 0.000 0.511 397 H N 0.166 119.283 119.070 0.079 0.000 2.941 397 H HA 0.228 4.781 4.556 -0.005 0.000 0.344 397 H C 0.137 175.483 175.328 0.029 0.000 1.235 397 H CA -0.694 55.398 56.048 0.073 0.000 1.149 397 H CB 2.247 32.068 29.762 0.099 0.000 1.885 397 H HN 0.441 nan 8.280 nan 0.000 0.558 398 D N 0.354 120.832 120.400 0.130 0.000 2.158 398 D HA -0.126 4.511 4.640 -0.005 0.000 0.197 398 D C 1.639 177.842 176.300 -0.161 0.000 0.995 398 D CA 1.275 55.162 54.000 -0.188 0.000 0.846 398 D CB 0.012 40.555 40.800 -0.428 0.000 0.941 398 D HN 0.304 nan 8.370 nan 0.000 0.456 399 S N -0.027 115.749 115.700 0.127 0.000 2.407 399 S HA -0.181 4.286 4.470 -0.005 0.000 0.235 399 S C 2.146 176.887 174.600 0.234 0.000 1.036 399 S CA 0.604 58.930 58.200 0.209 0.000 1.013 399 S CB -0.260 63.047 63.200 0.178 0.000 0.820 399 S HN 0.405 nan 8.310 nan 0.000 0.476 400 C N 1.345 120.763 119.300 0.197 0.000 2.419 400 C HA -0.006 4.451 4.460 -0.005 0.000 0.283 400 C C 2.590 177.595 174.990 0.026 0.000 1.373 400 C CA 0.303 59.390 59.018 0.115 0.000 1.781 400 C CB -1.019 26.761 27.740 0.067 0.000 1.886 400 C HN 0.563 nan 8.230 nan 0.000 0.520 401 Q N 0.052 119.840 119.800 -0.021 0.000 2.297 401 Q HA -0.030 4.307 4.340 -0.005 0.000 0.203 401 Q C 2.316 178.358 176.000 0.069 0.000 0.931 401 Q CA 1.860 57.647 55.803 -0.026 0.000 0.885 401 Q CB -0.897 27.770 28.738 -0.119 0.000 0.991 401 Q HN 0.839 nan 8.270 nan 0.000 0.498 402 T N -1.743 112.832 114.554 0.036 0.000 3.035 402 T HA 0.223 4.570 4.350 -0.005 0.000 0.259 402 T C 2.027 176.809 174.700 0.137 0.000 1.078 402 T CA 0.756 62.976 62.100 0.199 0.000 1.132 402 T CB -0.113 68.714 68.868 -0.068 0.000 0.900 402 T HN 0.143 nan 8.240 nan 0.000 0.480 403 A N 3.372 126.247 122.820 0.092 0.000 1.896 403 A HA -0.080 4.237 4.320 -0.005 0.000 0.220 403 A C 0.329 177.897 177.584 -0.027 0.000 1.206 403 A CA 1.910 54.005 52.037 0.096 0.000 0.647 403 A CB -1.820 17.287 19.000 0.177 0.000 0.828 403 A HN 0.556 nan 8.150 nan 0.000 0.455 404 P HA -0.011 nan 4.420 nan 0.000 0.241 404 P C 0.681 177.690 177.300 -0.485 0.000 1.191 404 P CA 1.045 63.923 63.100 -0.370 0.000 0.771 404 P CB -0.002 31.367 31.700 -0.552 0.000 0.929 405 H N -1.690 117.315 119.070 -0.107 0.000 2.594 405 H HA 0.225 4.778 4.556 -0.005 0.000 0.274 405 H C 0.903 176.239 175.328 0.013 0.000 0.982 405 H CA 0.517 56.468 56.048 -0.162 0.000 1.228 405 H CB 0.463 29.915 29.762 -0.518 0.000 1.447 405 H HN -0.020 nan 8.280 nan 0.000 0.485 406 V N -1.087 118.925 119.914 0.163 0.000 2.962 406 V HA 0.507 4.624 4.120 -0.005 0.000 0.313 406 V C -2.873 173.200 176.094 -0.036 0.000 1.099 406 V CA -2.999 59.365 62.300 0.107 0.000 0.971 406 V CB 2.514 34.461 31.823 0.206 0.000 1.028 406 V HN -0.199 nan 8.190 nan 0.000 0.430 407 P HA 0.203 nan 4.420 nan 0.000 0.258 407 P C -0.133 176.957 177.300 -0.349 0.000 1.187 407 P CA 0.950 63.784 63.100 -0.442 0.000 0.767 407 P CB 0.077 31.372 31.700 -0.677 0.000 0.770 408 T N 0.359 114.765 114.554 -0.247 0.000 2.896 408 T HA 0.777 5.124 4.350 -0.005 0.000 0.297 408 T C -0.776 173.542 174.700 -0.636 0.000 1.108 408 T CA -0.621 61.211 62.100 -0.446 0.000 1.004 408 T CB 1.836 70.572 68.868 -0.220 0.000 1.159 408 T HN 0.197 nan 8.240 nan 0.000 0.499 409 S N 0.722 115.850 115.700 -0.953 0.000 2.643 409 S HA 0.781 5.248 4.470 -0.005 0.000 0.270 409 S C -1.809 172.276 174.600 -0.858 0.000 1.166 409 S CA -0.866 56.712 58.200 -1.037 0.000 0.815 409 S CB 1.421 64.328 63.200 -0.488 0.000 1.139 409 S HN 0.900 nan 8.310 nan 0.000 0.472 410 M N 1.762 120.964 119.600 -0.663 0.000 2.593 410 M HA 0.580 5.057 4.480 -0.005 0.000 0.290 410 M C -1.597 174.543 176.300 -0.266 0.000 1.244 410 M CA -0.542 54.511 55.300 -0.412 0.000 0.857 410 M CB 2.146 34.481 32.600 -0.441 0.000 1.738 410 M HN 0.528 nan 8.290 nan 0.000 0.461 411 I N 1.140 121.630 120.570 -0.132 0.000 2.465 411 I HA 0.495 4.662 4.170 -0.005 0.000 0.291 411 I C -1.299 174.905 176.117 0.145 0.000 1.014 411 I CA -0.307 60.952 61.300 -0.069 0.000 1.093 411 I CB 1.833 39.809 38.000 -0.040 0.000 1.267 411 I HN 0.525 nan 8.210 nan 0.000 0.431 412 F N 5.912 125.823 119.950 -0.064 0.000 2.480 412 F HA 0.636 5.160 4.527 -0.005 0.000 0.329 412 F C 0.181 175.939 175.800 -0.071 0.000 1.091 412 F CA -1.134 56.843 58.000 -0.039 0.000 0.972 412 F CB 2.059 41.048 39.000 -0.018 0.000 1.150 412 F HN 0.320 nan 8.300 nan 0.000 0.467 413 I N 0.733 121.356 120.570 0.088 0.000 2.797 413 I HA 0.613 4.780 4.170 -0.005 0.000 0.307 413 I C -2.901 173.180 176.117 -0.059 0.000 1.033 413 I CA -3.068 58.218 61.300 -0.024 0.000 1.071 413 I CB 1.507 39.463 38.000 -0.074 0.000 1.255 413 I HN 0.197 nan 8.210 nan 0.000 0.445 414 P HA 0.084 nan 4.420 nan 0.000 0.267 414 P C -0.910 176.336 177.300 -0.090 0.000 1.200 414 P CA 0.106 63.168 63.100 -0.062 0.000 0.772 414 P CB 0.577 32.245 31.700 -0.052 0.000 0.855 415 S N 2.244 117.902 115.700 -0.069 0.000 2.454 415 S HA 0.226 4.693 4.470 -0.005 0.000 0.306 415 S C -0.166 174.432 174.600 -0.004 0.000 1.100 415 S CA -0.777 57.389 58.200 -0.057 0.000 1.087 415 S CB 0.665 63.828 63.200 -0.061 0.000 1.019 415 S HN 0.259 nan 8.310 nan 0.000 0.480 416 K N 2.677 123.108 120.400 0.051 0.000 2.395 416 K HA -0.030 4.287 4.320 -0.005 0.000 0.283 416 K C -0.340 176.285 176.600 0.041 0.000 1.068 416 K CA 0.694 57.031 56.287 0.083 0.000 1.039 416 K CB -0.181 32.436 32.500 0.194 0.000 0.924 416 K HN 0.672 nan 8.250 nan 0.000 0.468 417 D N 2.868 123.275 120.400 0.012 0.000 3.028 417 D HA -0.185 4.452 4.640 -0.005 0.000 0.207 417 D C 0.599 176.891 176.300 -0.013 0.000 1.100 417 D CA 1.487 55.483 54.000 -0.008 0.000 0.995 417 D CB -1.296 39.493 40.800 -0.019 0.000 1.108 417 D HN 0.945 nan 8.370 nan 0.000 0.421 418 G N -0.092 108.702 108.800 -0.011 0.000 2.179 418 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.257 418 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.257 418 G C 0.079 174.960 174.900 -0.030 0.000 1.010 418 G CA 0.494 45.579 45.100 -0.024 0.000 0.736 418 G HN 0.568 nan 8.290 nan 0.000 0.513 419 L N 1.261 122.477 121.223 -0.012 0.000 2.281 419 L HA 0.795 5.132 4.340 -0.005 0.000 0.285 419 L C 0.296 177.163 176.870 -0.004 0.000 1.074 419 L CA 0.245 55.081 54.840 -0.005 0.000 0.817 419 L CB 1.494 43.566 42.059 0.022 0.000 1.168 419 L HN 0.204 nan 8.230 nan 0.000 0.434 420 S N 2.963 118.634 115.700 -0.049 0.000 2.671 420 S HA 0.500 4.967 4.470 -0.005 0.000 0.299 420 S C -0.620 173.957 174.600 -0.038 0.000 1.116 420 S CA -0.469 57.675 58.200 -0.092 0.000 0.912 420 S CB 0.540 63.582 63.200 -0.263 0.000 1.130 420 S HN 0.866 nan 8.310 nan 0.000 0.501 421 H N 0.672 119.768 119.070 0.044 0.000 2.592 421 H HA -0.145 4.408 4.556 -0.005 0.000 0.323 421 H C -0.291 175.017 175.328 -0.034 0.000 1.117 421 H CA 0.766 56.822 56.048 0.012 0.000 1.120 421 H CB -1.130 28.629 29.762 -0.004 0.000 1.561 421 H HN 0.389 nan 8.280 nan 0.000 0.409 422 N N -0.357 118.400 118.700 0.094 0.000 2.555 422 N HA 0.003 4.740 4.740 -0.005 0.000 0.265 422 N C 0.541 176.113 175.510 0.102 0.000 1.135 422 N CA -0.609 52.440 53.050 -0.002 0.000 0.925 422 N CB 0.894 39.404 38.487 0.039 0.000 1.662 422 N HN 0.168 nan 8.380 nan 0.000 0.489 423 Y N 1.128 121.469 120.300 0.069 0.000 2.173 423 Y HA -0.280 4.267 4.550 -0.005 0.000 0.282 423 Y C 0.972 176.845 175.900 -0.046 0.000 1.192 423 Y CA 1.441 59.536 58.100 -0.008 0.000 1.176 423 Y CB -0.073 38.314 38.460 -0.121 0.000 0.969 423 Y HN 0.567 nan 8.280 nan 0.000 0.519 424 Y N 0.275 120.646 120.300 0.118 0.000 2.490 424 Y HA 0.002 4.549 4.550 -0.004 0.000 0.281 424 Y C 1.073 177.080 175.900 0.179 0.000 1.174 424 Y CA -0.267 57.820 58.100 -0.021 0.000 1.295 424 Y CB -0.283 38.001 38.460 -0.294 0.000 1.062 424 Y HN 0.066 nan 8.280 nan 0.000 0.522 425 E N 0.959 121.341 120.200 0.303 0.000 2.708 425 E HA -0.186 4.161 4.350 -0.005 0.000 0.260 425 E C -1.348 175.526 176.600 0.457 0.000 0.937 425 E CA 0.437 57.014 56.400 0.295 0.000 0.953 425 E CB 0.218 30.064 29.700 0.242 0.000 0.915 425 E HN 0.384 nan 8.360 nan 0.000 0.487 426 Y N 2.594 122.970 120.300 0.128 0.000 2.401 426 Y HA 0.294 4.841 4.550 -0.005 0.000 0.330 426 Y C -1.499 174.191 175.900 -0.351 0.000 1.071 426 Y CA -0.540 57.545 58.100 -0.024 0.000 1.049 426 Y CB 1.800 40.336 38.460 0.126 0.000 1.239 426 Y HN 0.417 nan 8.280 nan 0.000 0.437 427 S N 3.588 118.410 115.700 -1.463 0.000 2.502 427 S HA 0.422 4.889 4.470 -0.005 0.000 0.304 427 S C -0.777 173.053 174.600 -1.282 0.000 1.097 427 S CA -0.852 56.683 58.200 -1.108 0.000 1.045 427 S CB 1.366 64.071 63.200 -0.825 0.000 1.019 427 S HN 0.783 nan 8.310 nan 0.000 0.481 428 S N 3.297 118.577 115.700 -0.700 0.000 2.568 428 S HA 0.187 4.654 4.470 -0.005 0.000 0.282 428 S C -1.859 172.571 174.600 -0.283 0.000 1.338 428 S CA -0.629 57.347 58.200 -0.372 0.000 1.045 428 S CB 0.245 63.428 63.200 -0.030 0.000 0.873 428 S HN 0.351 nan 8.310 nan 0.000 0.516 429 P HA -0.204 nan 4.420 nan 0.000 0.216 429 P C 1.502 178.771 177.300 -0.051 0.000 1.154 429 P CA 1.678 64.725 63.100 -0.089 0.000 0.865 429 P CB -0.008 31.667 31.700 -0.041 0.000 0.789 430 E N 0.123 120.305 120.200 -0.030 0.000 2.077 430 E HA -0.234 4.113 4.350 -0.005 0.000 0.193 430 E C 1.793 178.392 176.600 -0.003 0.000 0.989 430 E CA 1.223 57.626 56.400 0.005 0.000 0.800 430 E CB -0.257 29.455 29.700 0.019 0.000 0.746 430 E HN 0.307 nan 8.360 nan 0.000 0.452 431 E N 0.260 120.428 120.200 -0.054 0.000 2.110 431 E HA -0.168 4.179 4.350 -0.005 0.000 0.193 431 E C 2.242 178.799 176.600 -0.071 0.000 0.988 431 E CA 1.137 57.490 56.400 -0.079 0.000 0.804 431 E CB -0.070 29.552 29.700 -0.130 0.000 0.745 431 E HN 0.369 nan 8.360 nan 0.000 0.458 432 I N 0.944 121.463 120.570 -0.084 0.000 2.202 432 I HA -0.239 3.928 4.170 -0.005 0.000 0.242 432 I C 2.564 178.709 176.117 0.045 0.000 1.091 432 I CA 1.129 62.400 61.300 -0.049 0.000 1.368 432 I CB -0.049 37.906 38.000 -0.076 0.000 1.058 432 I HN 0.072 nan 8.210 nan 0.000 0.410 433 E N 0.813 121.051 120.200 0.064 0.000 2.204 433 E HA -0.216 4.131 4.350 -0.005 0.000 0.194 433 E C 1.848 178.556 176.600 0.180 0.000 0.989 433 E CA 1.018 57.511 56.400 0.154 0.000 0.824 433 E CB 0.134 29.901 29.700 0.112 0.000 0.756 433 E HN 0.376 nan 8.360 nan 0.000 0.477 434 N N -0.174 118.607 118.700 0.135 0.000 2.142 434 N HA -0.078 4.659 4.740 -0.005 0.000 0.186 434 N C 1.674 177.242 175.510 0.096 0.000 1.023 434 N CA 1.295 54.461 53.050 0.193 0.000 0.852 434 N CB -0.601 37.939 38.487 0.088 0.000 0.998 434 N HN 0.275 nan 8.380 nan 0.000 0.424 435 G N -0.206 108.613 108.800 0.031 0.000 2.403 435 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.216 435 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.216 435 G C 1.370 176.306 174.900 0.060 0.000 1.154 435 G CA 0.144 45.250 45.100 0.009 0.000 0.784 435 G HN 0.288 nan 8.290 nan 0.000 0.538 436 F N 1.748 121.678 119.950 -0.034 0.000 2.134 436 F HA 0.039 4.563 4.527 -0.005 0.000 0.299 436 F C 2.500 178.271 175.800 -0.047 0.000 1.097 436 F CA 1.516 59.487 58.000 -0.049 0.000 1.264 436 F CB -0.220 38.751 39.000 -0.048 0.000 1.001 436 F HN 0.053 nan 8.300 nan 0.000 0.479 437 K N -0.149 120.075 120.400 -0.292 0.000 2.057 437 K HA -0.126 4.191 4.320 -0.005 0.000 0.207 437 K C 2.021 178.464 176.600 -0.263 0.000 1.049 437 K CA 1.661 57.731 56.287 -0.361 0.000 0.931 437 K CB -0.418 32.026 32.500 -0.093 0.000 0.714 437 K HN 0.218 nan 8.250 nan 0.000 0.440 438 V N 1.320 121.166 119.914 -0.113 0.000 2.379 438 V HA -0.204 3.913 4.120 -0.005 0.000 0.245 438 V C 2.115 178.099 176.094 -0.183 0.000 1.044 438 V CA 1.234 63.476 62.300 -0.097 0.000 1.036 438 V CB -0.367 31.426 31.823 -0.051 0.000 0.664 438 V HN 0.249 nan 8.190 nan 0.000 0.453 439 L N 0.101 121.208 121.223 -0.194 0.000 1.989 439 L HA -0.167 4.170 4.340 -0.005 0.000 0.211 439 L C 2.288 178.978 176.870 -0.301 0.000 1.071 439 L CA 2.042 56.752 54.840 -0.216 0.000 0.749 439 L CB -0.714 41.284 42.059 -0.103 0.000 0.890 439 L HN 0.292 nan 8.230 nan 0.000 0.431 440 L N -0.318 120.662 121.223 -0.404 0.000 2.021 440 L HA -0.317 4.020 4.340 -0.005 0.000 0.215 440 L C 2.535 179.235 176.870 -0.283 0.000 1.074 440 L CA 2.474 57.053 54.840 -0.435 0.000 0.760 440 L CB -0.753 40.872 42.059 -0.724 0.000 0.889 440 L HN 0.594 nan 8.230 nan 0.000 0.433 441 Q N -1.774 117.870 119.800 -0.260 0.000 2.389 441 Q HA 0.025 4.362 4.340 -0.005 0.000 0.204 441 Q C 2.046 177.951 176.000 -0.158 0.000 0.944 441 Q CA 0.736 56.435 55.803 -0.173 0.000 0.908 441 Q CB 0.017 28.668 28.738 -0.145 0.000 1.002 441 Q HN 0.677 nan 8.270 nan 0.000 0.493 442 A N 0.494 123.167 122.820 -0.245 0.000 1.930 442 A HA -0.128 4.189 4.320 -0.005 0.000 0.217 442 A C 1.857 179.152 177.584 -0.482 0.000 1.175 442 A CA 0.922 52.748 52.037 -0.352 0.000 0.627 442 A CB -0.392 18.314 19.000 -0.489 0.000 0.815 442 A HN 0.411 nan 8.150 nan 0.000 0.443 443 I N -0.273 120.029 120.570 -0.447 0.000 2.202 443 I HA -0.221 3.946 4.170 -0.005 0.000 0.242 443 I C 2.247 178.393 176.117 0.049 0.000 1.091 443 I CA 1.189 62.343 61.300 -0.243 0.000 1.368 443 I CB -0.321 37.611 38.000 -0.114 0.000 1.058 443 I HN 0.277 nan 8.210 nan 0.000 0.410 444 I N 0.924 121.524 120.570 0.051 0.000 2.194 444 I HA -0.339 3.828 4.170 -0.005 0.000 0.246 444 I C 2.216 178.397 176.117 0.106 0.000 1.093 444 I CA 1.321 62.676 61.300 0.091 0.000 1.355 444 I CB -0.655 37.333 38.000 -0.021 0.000 1.046 444 I HN 0.332 nan 8.210 nan 0.000 0.413 445 N N 0.357 119.094 118.700 0.063 0.000 2.084 445 N HA -0.242 4.495 4.740 -0.005 0.000 0.190 445 N C 1.839 177.468 175.510 0.199 0.000 1.030 445 N CA 1.510 54.623 53.050 0.106 0.000 0.849 445 N CB -0.604 37.925 38.487 0.069 0.000 1.012 445 N HN 0.379 nan 8.380 nan 0.000 0.423 446 Y N 1.930 122.301 120.300 0.119 0.000 2.145 446 Y HA -0.171 4.376 4.550 -0.005 0.000 0.286 446 Y C 2.260 178.352 175.900 0.320 0.000 1.145 446 Y CA 1.688 59.944 58.100 0.259 0.000 1.148 446 Y CB -0.405 38.265 38.460 0.350 0.000 0.981 446 Y HN 0.102 nan 8.280 nan 0.000 0.507 447 D N -0.337 120.261 120.400 0.329 0.000 2.182 447 D HA -0.213 4.424 4.640 -0.005 0.000 0.201 447 D C 1.347 177.772 176.300 0.208 0.000 0.986 447 D CA 1.392 55.564 54.000 0.287 0.000 0.847 447 D CB -0.134 40.856 40.800 0.317 0.000 0.942 447 D HN 0.387 nan 8.370 nan 0.000 0.467 448 N N -0.393 118.410 118.700 0.172 0.000 2.270 448 N HA -0.156 4.581 4.740 -0.005 0.000 0.181 448 N C 1.678 177.243 175.510 0.093 0.000 1.016 448 N CA 0.517 53.646 53.050 0.130 0.000 0.870 448 N CB -0.679 37.882 38.487 0.124 0.000 0.979 448 N HN 0.449 nan 8.380 nan 0.000 0.431 449 Y N 1.829 122.098 120.300 -0.051 0.000 2.293 449 Y HA -0.056 4.491 4.550 -0.005 0.000 0.291 449 Y C 2.138 177.944 175.900 -0.156 0.000 1.137 449 Y CA 1.357 59.391 58.100 -0.111 0.000 1.202 449 Y CB -0.005 38.348 38.460 -0.178 0.000 0.990 449 Y HN -0.091 nan 8.280 nan 0.000 0.537 450 R N -0.372 119.913 120.500 -0.359 0.000 2.096 450 R HA -0.118 4.219 4.340 -0.005 0.000 0.235 450 R C 2.139 178.310 176.300 -0.214 0.000 1.127 450 R CA 1.507 57.348 56.100 -0.431 0.000 0.968 450 R CB -0.494 29.587 30.300 -0.364 0.000 0.861 450 R HN 0.290 nan 8.270 nan 0.000 0.440 451 V N 1.180 121.107 119.914 0.021 0.000 2.407 451 V HA -0.228 3.889 4.120 -0.005 0.000 0.248 451 V C 2.118 178.178 176.094 -0.056 0.000 1.055 451 V CA 1.681 64.022 62.300 0.069 0.000 1.049 451 V CB -0.345 31.524 31.823 0.076 0.000 0.662 451 V HN 0.278 nan 8.190 nan 0.000 0.455 452 I N -0.585 119.899 120.570 -0.144 0.000 2.406 452 I HA -0.133 4.034 4.170 -0.005 0.000 0.249 452 I C 2.686 178.665 176.117 -0.230 0.000 1.122 452 I CA 1.198 62.408 61.300 -0.149 0.000 1.431 452 I CB -0.378 37.558 38.000 -0.107 0.000 1.087 452 I HN 0.167 nan 8.210 nan 0.000 0.424 453 R N 1.147 121.377 120.500 -0.450 0.000 2.075 453 R HA -0.025 4.312 4.340 -0.005 0.000 0.232 453 R C 1.036 177.212 176.300 -0.208 0.000 1.126 453 R CA 1.357 57.207 56.100 -0.418 0.000 0.963 453 R CB -0.053 29.838 30.300 -0.682 0.000 0.858 453 R HN 0.392 nan 8.270 nan 0.000 0.435 454 G N 0.000 108.695 108.800 -0.175 0.000 5.446 454 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 454 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 454 G CA 0.000 45.053 45.100 -0.078 0.000 0.502 454 G HN 0.000 nan 8.290 nan 0.000 0.925