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 1hr7_1_C DATA FIRST_RESID 16 DATA SEQUENCE TDNFKLSSLA NGLKVATSNT PGHFSALGLY IDAGSRFEGR NLKGCTHILD DATA SEQUENCE RLAFKSTEHV EGRAMAETLE LLGGNYQCTS SRENLMYQAS VFNQDVGKML DATA SEQUENCE QLMSETVRFP KITEQELQEQ KLSAEYEIDE VWMKPELVLP ELLHTAAYSG DATA SEQUENCE ETLGSPLICP RGLIPSISKY YLLDYRNKFY TPENTVAAFV GVPHEKALEL DATA SEQUENCE TGKYLGDWQS THPPITKKVA QYTGGESCIP PAPVFGNLPE LFHIQIGFEG DATA SEQUENCE LPIDHPDIYA LATLQTLLGG GGXXXXXXXX XGMYSRLYTH VLNQYYFVEN DATA SEQUENCE CVAFNHSYSD SGIFGISLSC IPQAAPQAVE VIAQQMYNTF ANKDLRLTED DATA SEQUENCE EVSRAKNQLK SSLLMNLESK LVELEDMGRQ VLMHGRKIPV NEMISKIEDL DATA SEQUENCE KPDDISRVAE MIFTGNVNNA GNGKGRATVV MQGDRGSFGD VENVLKAYGL DATA SEQUENCE GNS 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 16 T HA 0.000 nan 4.350 nan 0.000 0.228 16 T C 0.000 174.725 174.700 0.042 0.000 1.109 16 T CA 0.000 62.117 62.100 0.028 0.000 1.349 16 T CB 0.000 68.888 68.868 0.033 0.000 0.612 17 D N 1.079 121.515 120.400 0.060 0.000 2.149 17 D HA -0.041 4.599 4.640 0.000 0.000 0.198 17 D C 1.119 177.484 176.300 0.108 0.000 0.990 17 D CA 1.980 56.031 54.000 0.086 0.000 0.839 17 D CB -0.272 40.601 40.800 0.122 0.000 0.948 17 D HN 0.690 nan 8.370 nan 0.000 0.460 18 N N -1.122 117.642 118.700 0.107 0.000 2.815 18 N HA -0.234 4.506 4.740 0.000 0.000 0.249 18 N C -0.861 174.716 175.510 0.111 0.000 1.114 18 N CA 0.082 53.178 53.050 0.076 0.000 0.717 18 N CB -2.141 36.378 38.487 0.054 0.000 1.074 18 N HN 0.131 nan 8.380 nan 0.000 0.555 19 F N 1.626 121.572 119.950 -0.007 0.000 2.467 19 F HA 0.491 5.018 4.527 0.000 0.000 0.362 19 F C 0.315 176.083 175.800 -0.053 0.000 1.090 19 F CA 0.053 58.050 58.000 -0.007 0.000 1.202 19 F CB 0.531 39.533 39.000 0.003 0.000 1.113 19 F HN 0.074 nan 8.300 nan 0.000 0.541 20 K N 6.522 126.397 120.400 -0.875 0.000 2.422 20 K HA 0.648 4.968 4.320 0.000 0.000 0.251 20 K C -1.981 173.990 176.600 -1.048 0.000 0.933 20 K CA -1.078 54.626 56.287 -0.971 0.000 0.798 20 K CB 2.577 34.529 32.500 -0.913 0.000 1.238 20 K HN 0.601 nan 8.250 nan 0.000 0.428 21 L N 1.425 122.174 121.223 -0.789 0.000 2.436 21 L HA 0.588 4.928 4.340 0.000 0.000 0.268 21 L C -1.242 175.580 176.870 -0.079 0.000 0.974 21 L CA 0.153 54.800 54.840 -0.322 0.000 0.826 21 L CB 2.021 43.931 42.059 -0.248 0.000 1.291 21 L HN 0.842 nan 8.230 nan 0.000 0.406 22 S N 1.728 117.501 115.700 0.121 0.000 2.705 22 S HA 0.892 5.362 4.470 0.000 0.000 0.280 22 S C -0.989 173.671 174.600 0.098 0.000 1.174 22 S CA -0.819 57.448 58.200 0.112 0.000 0.823 22 S CB 1.612 64.919 63.200 0.179 0.000 1.162 22 S HN 0.591 nan 8.310 nan 0.000 0.487 23 S N 0.169 115.911 115.700 0.069 0.000 2.568 23 S HA 0.669 5.139 4.470 0.000 0.000 0.293 23 S C -0.603 174.024 174.600 0.044 0.000 1.089 23 S CA -0.879 57.355 58.200 0.056 0.000 0.945 23 S CB 0.922 64.147 63.200 0.041 0.000 1.077 23 S HN 0.625 nan 8.310 nan 0.000 0.485 24 L N 1.353 122.602 121.223 0.044 0.000 2.431 24 L HA 0.464 4.804 4.340 0.000 0.000 0.260 24 L C 1.679 178.564 176.870 0.025 0.000 1.098 24 L CA -0.708 54.155 54.840 0.038 0.000 0.800 24 L CB 0.459 42.551 42.059 0.056 0.000 1.210 24 L HN 0.897 nan 8.230 nan 0.000 0.465 25 A N 1.230 124.063 122.820 0.022 0.000 1.978 25 A HA -0.197 4.123 4.320 0.000 0.000 0.220 25 A C 1.564 179.149 177.584 0.002 0.000 1.170 25 A CA 1.933 53.979 52.037 0.014 0.000 0.636 25 A CB -0.815 18.195 19.000 0.016 0.000 0.810 25 A HN 0.926 nan 8.150 nan 0.000 0.448 26 N N -1.249 117.450 118.700 -0.001 0.000 2.461 26 N HA 0.249 4.989 4.740 0.000 0.000 0.188 26 N C 1.007 176.468 175.510 -0.081 0.000 1.134 26 N CA 1.303 54.326 53.050 -0.045 0.000 0.878 26 N CB -0.246 38.209 38.487 -0.053 0.000 0.972 26 N HN 0.780 nan 8.380 nan 0.000 0.456 27 G N -0.646 108.129 108.800 -0.041 0.000 2.213 27 G HA2 -0.257 3.703 3.960 0.000 0.000 0.226 27 G HA3 -0.257 3.703 3.960 0.000 0.000 0.226 27 G C -0.238 174.643 174.900 -0.032 0.000 0.992 27 G CA 0.070 45.142 45.100 -0.047 0.000 0.632 27 G HN 0.498 nan 8.290 nan 0.000 0.511 28 L N 2.199 123.413 121.223 -0.015 0.000 2.477 28 L HA 0.546 4.886 4.340 0.000 0.000 0.272 28 L C 0.622 177.536 176.870 0.074 0.000 1.157 28 L CA 0.067 54.931 54.840 0.040 0.000 0.889 28 L CB 0.228 42.356 42.059 0.115 0.000 1.158 28 L HN 0.209 nan 8.230 nan 0.000 0.473 29 K N 3.981 124.432 120.400 0.085 0.000 2.144 29 K HA 0.520 4.841 4.320 0.000 0.000 0.270 29 K C -1.114 175.577 176.600 0.152 0.000 1.005 29 K CA -0.683 55.666 56.287 0.104 0.000 0.932 29 K CB 1.492 34.048 32.500 0.095 0.000 1.021 29 K HN 0.468 nan 8.250 nan 0.000 0.462 30 V N 2.076 122.089 119.914 0.164 0.000 2.407 30 V HA 0.473 4.593 4.120 0.000 0.000 0.291 30 V C -0.688 175.566 176.094 0.267 0.000 1.018 30 V CA -0.879 61.555 62.300 0.222 0.000 0.842 30 V CB 1.373 33.270 31.823 0.123 0.000 0.996 30 V HN 0.882 nan 8.190 nan 0.000 0.426 31 A N 3.741 126.749 122.820 0.314 0.000 2.343 31 A HA 0.949 5.269 4.320 0.000 0.000 0.316 31 A C 0.035 177.846 177.584 0.378 0.000 1.104 31 A CA -0.418 51.794 52.037 0.292 0.000 0.768 31 A CB 1.543 20.741 19.000 0.329 0.000 1.213 31 A HN 0.904 nan 8.150 nan 0.000 0.456 32 T N -0.770 113.962 114.554 0.297 0.000 2.916 32 T HA 0.884 5.234 4.350 0.000 0.000 0.292 32 T C -0.220 174.633 174.700 0.256 0.000 1.055 32 T CA -0.077 62.212 62.100 0.315 0.000 1.009 32 T CB 1.566 70.609 68.868 0.293 0.000 1.118 32 T HN 1.912 nan 8.240 nan 0.000 0.497 33 S N 1.446 117.292 115.700 0.243 0.000 2.615 33 S HA 0.711 5.181 4.470 0.000 0.000 0.269 33 S C -0.648 174.036 174.600 0.140 0.000 1.161 33 S CA -0.675 57.656 58.200 0.218 0.000 0.817 33 S CB 1.365 64.728 63.200 0.271 0.000 1.131 33 S HN 1.373 nan 8.310 nan 0.000 0.467 34 N N -0.542 118.222 118.700 0.107 0.000 6.832 34 N HA -0.160 4.580 4.740 0.000 0.000 0.417 34 N C -0.450 175.087 175.510 0.045 0.000 0.938 34 N CA 1.512 54.599 53.050 0.061 0.000 1.317 34 N CB -1.287 37.227 38.487 0.045 0.000 0.820 34 N HN 1.513 nan 8.380 nan 0.000 0.305 35 T N -2.197 112.368 114.554 0.017 0.000 2.910 35 T HA 0.778 5.129 4.350 0.000 0.000 0.287 35 T C -2.769 171.922 174.700 -0.016 0.000 1.050 35 T CA -1.265 60.838 62.100 0.004 0.000 1.011 35 T CB 1.649 70.514 68.868 -0.004 0.000 1.195 35 T HN 0.377 nan 8.240 nan 0.000 0.540 36 P HA 0.451 nan 4.420 nan 0.000 0.266 36 P C 0.054 177.298 177.300 -0.093 0.000 1.193 36 P CA 0.256 63.333 63.100 -0.038 0.000 0.770 36 P CB 0.267 31.951 31.700 -0.027 0.000 0.836 37 G N 0.080 108.805 108.800 -0.125 0.000 2.870 37 G HA2 0.161 4.121 3.960 0.000 0.000 0.299 37 G HA3 0.161 4.121 3.960 0.000 0.000 0.299 37 G C 0.271 175.040 174.900 -0.219 0.000 1.324 37 G CA -0.317 44.640 45.100 -0.239 0.000 0.808 37 G HN 0.503 nan 8.290 nan 0.000 0.535 38 H N -0.737 118.297 119.070 -0.059 0.000 2.521 38 H HA 0.085 4.641 4.556 0.000 0.000 0.286 38 H C 0.471 175.977 175.328 0.296 0.000 1.034 38 H CA 1.767 57.885 56.048 0.118 0.000 1.278 38 H CB -0.198 29.679 29.762 0.192 0.000 1.386 38 H HN 0.384 nan 8.280 nan 0.000 0.567 39 F N -2.691 117.369 119.950 0.184 0.000 2.900 39 F HA 0.562 5.089 4.527 0.000 0.000 0.321 39 F C -1.136 174.712 175.800 0.080 0.000 1.160 39 F CA -1.315 56.760 58.000 0.126 0.000 0.890 39 F CB 0.939 39.946 39.000 0.012 0.000 1.334 39 F HN -0.351 nan 8.300 nan 0.000 0.459 40 S N 0.063 115.952 115.700 0.316 0.000 2.677 40 S HA 0.983 5.453 4.470 0.000 0.000 0.304 40 S C -0.951 173.812 174.600 0.271 0.000 1.108 40 S CA -0.378 57.947 58.200 0.207 0.000 0.944 40 S CB 1.747 65.065 63.200 0.196 0.000 1.127 40 S HN 1.134 nan 8.310 nan 0.000 0.511 41 A N 1.172 124.115 122.820 0.206 0.000 2.475 41 A HA 0.923 5.243 4.320 0.000 0.000 0.301 41 A C -1.239 176.432 177.584 0.145 0.000 1.059 41 A CA -0.834 51.312 52.037 0.181 0.000 0.710 41 A CB 0.905 20.009 19.000 0.173 0.000 1.288 41 A HN 1.070 nan 8.150 nan 0.000 0.408 42 L N -0.947 120.325 121.223 0.081 0.000 2.582 42 L HA 1.028 5.368 4.340 0.000 0.000 0.257 42 L C -0.355 176.484 176.870 -0.052 0.000 0.974 42 L CA -0.444 54.350 54.840 -0.076 0.000 0.851 42 L CB 1.883 43.872 42.059 -0.117 0.000 1.424 42 L HN 1.374 nan 8.230 nan 0.000 0.412 43 G N 1.307 110.041 108.800 -0.110 0.000 2.646 43 G HA2 0.604 4.564 3.960 0.000 0.000 0.291 43 G HA3 0.604 4.564 3.960 0.000 0.000 0.291 43 G C -2.037 172.758 174.900 -0.174 0.000 1.445 43 G CA -0.913 44.113 45.100 -0.123 0.000 0.814 43 G HN 0.644 nan 8.290 nan 0.000 0.495 44 L N 0.660 121.700 121.223 -0.304 0.000 2.313 44 L HA 0.512 4.852 4.340 0.000 0.000 0.283 44 L C -1.161 175.499 176.870 -0.351 0.000 1.013 44 L CA -0.893 53.851 54.840 -0.161 0.000 0.816 44 L CB 1.592 43.566 42.059 -0.143 0.000 1.236 44 L HN 0.486 nan 8.230 nan 0.000 0.419 45 Y N 3.760 124.098 120.300 0.064 0.000 2.341 45 Y HA 0.554 5.104 4.550 0.000 0.000 0.338 45 Y C 0.044 175.963 175.900 0.033 0.000 0.965 45 Y CA -0.639 57.495 58.100 0.057 0.000 1.108 45 Y CB 1.475 39.954 38.460 0.032 0.000 1.180 45 Y HN 0.342 nan 8.280 nan 0.000 0.458 46 I N 2.844 123.472 120.570 0.097 0.000 2.404 46 I HA 0.185 4.355 4.170 0.000 0.000 0.293 46 I C -0.268 175.865 176.117 0.025 0.000 0.992 46 I CA -0.853 60.452 61.300 0.009 0.000 1.149 46 I CB 1.544 39.449 38.000 -0.159 0.000 1.315 46 I HN 0.532 nan 8.210 nan 0.000 0.446 47 D N 6.210 126.613 120.400 0.006 0.000 2.545 47 D HA 0.430 5.070 4.640 0.000 0.000 0.227 47 D C -0.299 175.943 176.300 -0.096 0.000 1.150 47 D CA 0.311 54.316 54.000 0.008 0.000 1.046 47 D CB 0.143 40.928 40.800 -0.024 0.000 1.098 47 D HN 0.644 nan 8.370 nan 0.000 0.502 48 A N 0.753 123.579 122.820 0.009 0.000 2.525 48 A HA 0.989 5.309 4.320 0.000 0.000 0.291 48 A C 0.147 177.857 177.584 0.211 0.000 1.268 48 A CA -0.146 51.854 52.037 -0.061 0.000 0.712 48 A CB 1.574 20.505 19.000 -0.116 0.000 1.320 48 A HN 0.570 nan 8.150 nan 0.000 0.456 49 G N -1.985 106.931 108.800 0.194 0.000 2.361 49 G HA2 0.497 4.457 3.960 0.000 0.000 0.305 49 G HA3 0.497 4.457 3.960 0.000 0.000 0.305 49 G C 0.577 175.457 174.900 -0.033 0.000 1.367 49 G CA 0.675 45.798 45.100 0.039 0.000 0.951 49 G HN 1.936 nan 8.290 nan 0.000 0.615 50 S N -0.277 115.353 115.700 -0.117 0.000 2.400 50 S HA -0.218 4.252 4.470 0.000 0.000 0.232 50 S C 2.167 176.634 174.600 -0.223 0.000 1.025 50 S CA 1.840 59.967 58.200 -0.122 0.000 0.993 50 S CB -0.387 62.723 63.200 -0.150 0.000 0.808 50 S HN 1.201 nan 8.310 nan 0.000 0.478 51 R N 0.318 120.550 120.500 -0.448 0.000 2.193 51 R HA 0.006 4.346 4.340 0.000 0.000 0.229 51 R C 0.851 176.848 176.300 -0.504 0.000 1.110 51 R CA 1.367 57.122 56.100 -0.576 0.000 0.988 51 R CB -0.688 29.104 30.300 -0.847 0.000 0.871 51 R HN 0.505 nan 8.270 nan 0.000 0.458 52 F N 1.209 121.070 119.950 -0.149 0.000 2.727 52 F HA 0.302 4.829 4.527 0.000 0.000 0.302 52 F C 1.389 177.184 175.800 -0.009 0.000 1.097 52 F CA -0.344 57.581 58.000 -0.125 0.000 1.330 52 F CB 0.254 39.019 39.000 -0.391 0.000 1.084 52 F HN 0.029 nan 8.300 nan 0.000 0.578 53 E N 0.488 120.774 120.200 0.145 0.000 2.274 53 E HA 0.140 4.490 4.350 0.000 0.000 0.194 53 E C 1.841 178.521 176.600 0.133 0.000 0.996 53 E CA 0.488 57.003 56.400 0.191 0.000 0.840 53 E CB -0.197 29.591 29.700 0.146 0.000 0.772 53 E HN 0.378 nan 8.360 nan 0.000 0.491 54 G N 1.204 110.054 108.800 0.084 0.000 2.575 54 G HA2 -0.384 3.576 3.960 0.000 0.000 0.267 54 G HA3 -0.384 3.576 3.960 0.000 0.000 0.267 54 G C 0.403 175.323 174.900 0.034 0.000 1.264 54 G CA 0.425 45.562 45.100 0.061 0.000 0.935 54 G HN 0.267 nan 8.290 nan 0.000 0.568 55 R N -0.245 120.269 120.500 0.024 0.000 2.206 55 R HA 0.196 4.536 4.340 0.000 0.000 0.198 55 R C 2.431 178.713 176.300 -0.030 0.000 0.986 55 R CA 0.777 56.876 56.100 -0.001 0.000 1.029 55 R CB -0.130 30.171 30.300 0.001 0.000 0.966 55 R HN 0.564 nan 8.270 nan 0.000 0.487 56 N N 0.277 118.968 118.700 -0.016 0.000 2.331 56 N HA -0.021 4.719 4.740 0.000 0.000 0.180 56 N C 0.630 176.022 175.510 -0.197 0.000 1.019 56 N CA 0.682 53.683 53.050 -0.082 0.000 0.881 56 N CB 0.290 38.794 38.487 0.028 0.000 0.972 56 N HN 0.094 nan 8.380 nan 0.000 0.435 57 L N 0.427 121.630 121.223 -0.033 0.000 3.066 57 L HA 0.232 4.572 4.340 0.000 0.000 0.265 57 L C -0.139 176.753 176.870 0.038 0.000 1.232 57 L CA -0.436 54.425 54.840 0.034 0.000 1.031 57 L CB 0.409 42.637 42.059 0.281 0.000 1.379 57 L HN -0.101 nan 8.230 nan 0.000 0.563 58 K N 1.657 122.043 120.400 -0.024 0.000 2.491 58 K HA 0.180 4.500 4.320 0.000 0.000 0.279 58 K C 1.193 177.782 176.600 -0.019 0.000 1.026 58 K CA 1.086 57.366 56.287 -0.011 0.000 1.070 58 K CB 0.084 32.568 32.500 -0.027 0.000 0.887 58 K HN 0.333 nan 8.250 nan 0.000 0.481 59 G N 2.832 111.630 108.800 -0.002 0.000 2.176 59 G HA2 -0.332 3.628 3.960 0.000 0.000 0.253 59 G HA3 -0.332 3.628 3.960 0.000 0.000 0.253 59 G C 1.341 176.214 174.900 -0.044 0.000 0.979 59 G CA 0.256 45.349 45.100 -0.011 0.000 0.641 59 G HN 0.647 nan 8.290 nan 0.000 0.530 60 C N 0.591 119.848 119.300 -0.070 0.000 2.440 60 C HA 0.071 4.531 4.460 0.000 0.000 0.278 60 C C 3.037 177.812 174.990 -0.360 0.000 1.295 60 C CA 2.041 60.945 59.018 -0.190 0.000 1.738 60 C CB -1.206 26.427 27.740 -0.178 0.000 1.987 60 C HN 0.664 nan 8.230 nan 0.000 0.492 61 T N -0.626 113.728 114.554 -0.334 0.000 2.708 61 T HA -0.210 4.140 4.350 0.000 0.000 0.266 61 T C 1.802 176.456 174.700 -0.077 0.000 1.037 61 T CA 1.859 63.799 62.100 -0.268 0.000 1.146 61 T CB -0.492 68.332 68.868 -0.072 0.000 0.865 61 T HN 0.595 nan 8.240 nan 0.000 0.435 62 H N 1.484 120.474 119.070 -0.134 0.000 2.293 62 H HA -0.002 4.554 4.556 0.000 0.000 0.300 62 H C 2.144 177.420 175.328 -0.086 0.000 1.082 62 H CA 1.124 57.114 56.048 -0.096 0.000 1.308 62 H CB -0.587 29.129 29.762 -0.076 0.000 1.375 62 H HN 0.172 nan 8.280 nan 0.000 0.495 63 I N 0.770 121.352 120.570 0.021 0.000 2.226 63 I HA -0.251 3.919 4.170 0.000 0.000 0.245 63 I C 2.833 178.939 176.117 -0.018 0.000 1.100 63 I CA 0.816 62.084 61.300 -0.052 0.000 1.374 63 I CB -1.193 36.752 38.000 -0.092 0.000 1.057 63 I HN 0.256 nan 8.210 nan 0.000 0.413 64 L N 0.787 121.976 121.223 -0.056 0.000 2.083 64 L HA -0.243 4.097 4.340 0.000 0.000 0.209 64 L C 2.265 179.148 176.870 0.021 0.000 1.083 64 L CA 1.850 56.669 54.840 -0.035 0.000 0.752 64 L CB -0.706 41.316 42.059 -0.062 0.000 0.899 64 L HN 0.325 nan 8.230 nan 0.000 0.433 65 D N -0.198 120.207 120.400 0.009 0.000 2.224 65 D HA -0.214 4.426 4.640 0.000 0.000 0.205 65 D C 2.144 178.460 176.300 0.026 0.000 0.965 65 D CA 0.986 54.966 54.000 -0.034 0.000 0.852 65 D CB 0.012 40.758 40.800 -0.090 0.000 0.947 65 D HN -0.060 nan 8.370 nan 0.000 0.494 66 R N -0.905 119.644 120.500 0.083 0.000 2.276 66 R HA 0.233 4.574 4.340 0.000 0.000 0.203 66 R C 1.137 177.485 176.300 0.079 0.000 1.017 66 R CA 0.247 56.405 56.100 0.096 0.000 1.010 66 R CB -0.173 30.193 30.300 0.109 0.000 0.900 66 R HN 0.197 nan 8.270 nan 0.000 0.469 67 L N -0.390 120.869 121.223 0.061 0.000 2.585 67 L HA 0.420 4.760 4.340 0.000 0.000 0.226 67 L C 0.167 177.085 176.870 0.079 0.000 1.113 67 L CA -0.114 54.758 54.840 0.054 0.000 0.876 67 L CB -0.659 41.409 42.059 0.015 0.000 1.072 67 L HN -0.001 nan 8.230 nan 0.000 0.468 68 A N -0.913 121.971 122.820 0.106 0.000 2.565 68 A HA 0.186 4.507 4.320 0.000 0.000 0.237 68 A C 0.340 178.068 177.584 0.239 0.000 1.053 68 A CA 0.042 52.141 52.037 0.103 0.000 0.755 68 A CB -0.743 18.326 19.000 0.114 0.000 0.980 68 A HN 0.371 nan 8.150 nan 0.000 0.506 69 F N -0.745 119.289 119.950 0.139 0.000 3.057 69 F HA -0.208 4.320 4.527 0.000 0.000 0.287 69 F C 1.066 176.888 175.800 0.038 0.000 0.834 69 F CA 1.358 59.395 58.000 0.060 0.000 1.147 69 F CB -1.727 37.315 39.000 0.070 0.000 1.245 69 F HN 0.597 nan 8.300 nan 0.000 0.509 70 K N 0.334 120.822 120.400 0.147 0.000 2.836 70 K HA 0.605 4.925 4.320 0.000 0.000 0.300 70 K C 0.867 177.500 176.600 0.055 0.000 1.004 70 K CA 0.141 56.486 56.287 0.097 0.000 1.140 70 K CB -0.029 32.510 32.500 0.066 0.000 1.458 70 K HN 0.129 nan 8.250 nan 0.000 0.550 71 S N 0.213 115.931 115.700 0.030 0.000 2.572 71 S HA 0.203 4.673 4.470 0.000 0.000 0.279 71 S C 0.435 175.030 174.600 -0.009 0.000 1.341 71 S CA -0.410 57.797 58.200 0.011 0.000 1.043 71 S CB 0.213 63.415 63.200 0.003 0.000 0.887 71 S HN 0.589 nan 8.310 nan 0.000 0.516 72 T N -0.938 113.604 114.554 -0.021 0.000 2.883 72 T HA 0.508 4.858 4.350 0.000 0.000 0.284 72 T C 0.643 175.273 174.700 -0.117 0.000 1.041 72 T CA -0.874 61.197 62.100 -0.048 0.000 1.007 72 T CB 0.942 69.797 68.868 -0.021 0.000 1.220 72 T HN 0.442 nan 8.240 nan 0.000 0.552 73 E N 0.373 120.427 120.200 -0.243 0.000 2.110 73 E HA -0.107 4.243 4.350 0.000 0.000 0.193 73 E C 1.440 177.782 176.600 -0.429 0.000 0.988 73 E CA 1.696 57.843 56.400 -0.422 0.000 0.804 73 E CB -0.341 28.928 29.700 -0.719 0.000 0.745 73 E HN 0.840 nan 8.360 nan 0.000 0.458 74 H N -1.599 117.400 119.070 -0.118 0.000 2.652 74 H HA 0.292 4.848 4.556 0.000 0.000 0.274 74 H C -0.373 174.924 175.328 -0.052 0.000 1.021 74 H CA -0.324 55.661 56.048 -0.106 0.000 1.187 74 H CB 1.080 30.754 29.762 -0.147 0.000 1.505 74 H HN -0.194 nan 8.280 nan 0.000 0.530 75 V N 1.826 121.757 119.914 0.027 0.000 2.612 75 V HA 0.085 4.205 4.120 0.000 0.000 0.301 75 V C -0.236 175.863 176.094 0.008 0.000 1.059 75 V CA -1.116 61.199 62.300 0.025 0.000 0.886 75 V CB 2.323 34.164 31.823 0.031 0.000 1.007 75 V HN 0.208 nan 8.190 nan 0.000 0.426 76 E N 2.441 122.647 120.200 0.009 0.000 2.418 76 E HA 0.112 4.462 4.350 0.000 0.000 0.261 76 E C 1.386 177.994 176.600 0.013 0.000 1.070 76 E CA 0.672 57.076 56.400 0.007 0.000 0.931 76 E CB 1.327 31.032 29.700 0.007 0.000 0.954 76 E HN 0.826 nan 8.360 nan 0.000 0.439 77 G N 2.774 111.584 108.800 0.016 0.000 2.491 77 G HA2 -0.355 3.605 3.960 0.000 0.000 0.218 77 G HA3 -0.355 3.605 3.960 0.000 0.000 0.218 77 G C 1.497 176.413 174.900 0.027 0.000 1.180 77 G CA 1.193 46.309 45.100 0.026 0.000 0.774 77 G HN 0.541 nan 8.290 nan 0.000 0.562 78 R N 0.622 121.134 120.500 0.020 0.000 2.091 78 R HA -0.016 4.324 4.340 0.000 0.000 0.238 78 R C 2.859 179.167 176.300 0.013 0.000 1.136 78 R CA 1.655 57.766 56.100 0.018 0.000 0.959 78 R CB -0.459 29.850 30.300 0.014 0.000 0.856 78 R HN 0.302 nan 8.270 nan 0.000 0.437 79 A N 0.703 123.529 122.820 0.010 0.000 1.933 79 A HA -0.206 4.114 4.320 0.000 0.000 0.218 79 A C 2.078 179.662 177.584 -0.000 0.000 1.175 79 A CA 1.583 53.623 52.037 0.006 0.000 0.628 79 A CB -0.489 18.515 19.000 0.008 0.000 0.814 79 A HN 0.489 nan 8.150 nan 0.000 0.444 80 M N 0.356 119.959 119.600 0.006 0.000 2.067 80 M HA -0.021 4.459 4.480 0.000 0.000 0.260 80 M C 2.170 178.450 176.300 -0.033 0.000 1.069 80 M CA 2.027 57.326 55.300 -0.002 0.000 1.117 80 M CB -0.679 31.942 32.600 0.035 0.000 1.334 80 M HN 0.335 nan 8.290 nan 0.000 0.407 81 A N -0.572 122.246 122.820 -0.004 0.000 1.902 81 A HA -0.190 4.130 4.320 0.000 0.000 0.217 81 A C 2.081 179.658 177.584 -0.012 0.000 1.181 81 A CA 2.066 54.102 52.037 -0.001 0.000 0.623 81 A CB -0.958 18.064 19.000 0.037 0.000 0.818 81 A HN 0.690 nan 8.150 nan 0.000 0.443 82 E N -0.971 119.226 120.200 -0.005 0.000 2.072 82 E HA -0.112 4.238 4.350 0.000 0.000 0.191 82 E C 2.042 178.633 176.600 -0.015 0.000 0.985 82 E CA 1.573 57.972 56.400 -0.002 0.000 0.801 82 E CB -0.179 29.523 29.700 0.003 0.000 0.750 82 E HN 0.610 nan 8.360 nan 0.000 0.452 83 T N 1.165 115.701 114.554 -0.030 0.000 2.867 83 T HA -0.079 4.271 4.350 0.000 0.000 0.268 83 T C 1.871 176.527 174.700 -0.072 0.000 1.057 83 T CA 0.646 62.723 62.100 -0.038 0.000 1.136 83 T CB -0.079 68.766 68.868 -0.039 0.000 0.874 83 T HN 0.083 nan 8.240 nan 0.000 0.466 84 L N 0.631 121.771 121.223 -0.138 0.000 2.093 84 L HA -0.071 4.269 4.340 0.000 0.000 0.208 84 L C 2.723 179.555 176.870 -0.063 0.000 1.085 84 L CA 1.287 55.978 54.840 -0.249 0.000 0.755 84 L CB -0.495 41.206 42.059 -0.597 0.000 0.904 84 L HN 0.330 nan 8.230 nan 0.000 0.435 85 E N 0.279 120.476 120.200 -0.005 0.000 2.031 85 E HA -0.214 4.136 4.350 0.000 0.000 0.193 85 E C 2.284 178.903 176.600 0.032 0.000 0.994 85 E CA 1.084 57.507 56.400 0.038 0.000 0.800 85 E CB -0.216 29.502 29.700 0.031 0.000 0.752 85 E HN 0.447 nan 8.360 nan 0.000 0.447 86 L N 0.850 122.085 121.223 0.020 0.000 2.261 86 L HA -0.171 4.169 4.340 0.000 0.000 0.216 86 L C 2.200 179.104 176.870 0.057 0.000 1.114 86 L CA 0.653 55.513 54.840 0.033 0.000 0.777 86 L CB -0.273 41.799 42.059 0.022 0.000 0.910 86 L HN 0.156 nan 8.230 nan 0.000 0.440 87 L N -0.816 120.431 121.223 0.039 0.000 2.599 87 L HA 0.103 4.443 4.340 0.000 0.000 0.230 87 L C 1.551 178.468 176.870 0.079 0.000 1.141 87 L CA 0.692 55.569 54.840 0.062 0.000 0.877 87 L CB -0.131 41.930 42.059 0.003 0.000 1.009 87 L HN 0.493 nan 8.230 nan 0.000 0.447 88 G N -1.304 107.541 108.800 0.074 0.000 2.284 88 G HA2 -0.190 3.770 3.960 0.000 0.000 0.201 88 G HA3 -0.190 3.770 3.960 0.000 0.000 0.201 88 G C 0.934 175.851 174.900 0.028 0.000 0.998 88 G CA -0.272 44.860 45.100 0.053 0.000 0.651 88 G HN 0.446 nan 8.290 nan 0.000 0.489 89 G N -0.143 108.708 108.800 0.086 0.000 2.166 89 G HA2 -0.327 3.633 3.960 0.000 0.000 0.260 89 G HA3 -0.327 3.633 3.960 0.000 0.000 0.260 89 G C 0.207 175.121 174.900 0.024 0.000 0.986 89 G CA 1.083 46.277 45.100 0.156 0.000 0.683 89 G HN 1.507 nan 8.290 nan 0.000 0.527 90 N N 0.425 119.131 118.700 0.009 0.000 3.322 90 N HA 0.512 5.252 4.740 0.000 0.000 0.290 90 N C -0.288 175.202 175.510 -0.033 0.000 1.297 90 N CA -0.496 52.500 53.050 -0.091 0.000 1.167 90 N CB -0.273 38.132 38.487 -0.135 0.000 1.434 90 N HN 0.654 nan 8.380 nan 0.000 0.526 91 Y N -0.893 119.311 120.300 -0.159 0.000 2.609 91 Y HA 0.673 5.223 4.550 0.000 0.000 0.342 91 Y C -1.031 174.786 175.900 -0.139 0.000 1.058 91 Y CA -1.242 56.754 58.100 -0.172 0.000 1.055 91 Y CB 0.992 39.239 38.460 -0.355 0.000 1.292 91 Y HN 0.260 nan 8.280 nan 0.000 0.476 92 Q N 0.840 120.653 119.800 0.022 0.000 2.721 92 Q HA 0.547 4.887 4.340 0.000 0.000 0.282 92 Q C -2.230 173.862 176.000 0.154 0.000 0.932 92 Q CA -0.900 54.904 55.803 0.001 0.000 0.816 92 Q CB 1.664 30.330 28.738 -0.120 0.000 1.506 92 Q HN 1.073 nan 8.270 nan 0.000 0.399 93 C N 2.155 121.507 119.300 0.087 0.000 2.379 93 C HA 0.956 5.416 4.460 0.000 0.000 0.323 93 C C -0.400 174.483 174.990 -0.178 0.000 1.262 93 C CA 0.715 59.633 59.018 -0.166 0.000 1.581 93 C CB 0.686 28.256 27.740 -0.284 0.000 2.221 93 C HN 0.850 nan 8.230 nan 0.000 0.497 94 T N 2.386 116.807 114.554 -0.221 0.000 2.883 94 T HA 0.886 5.236 4.350 0.000 0.000 0.296 94 T C -0.638 173.957 174.700 -0.175 0.000 1.117 94 T CA -0.418 61.582 62.100 -0.166 0.000 1.006 94 T CB 1.616 70.416 68.868 -0.114 0.000 1.191 94 T HN 1.142 nan 8.240 nan 0.000 0.508 95 S N 0.075 115.684 115.700 -0.151 0.000 2.588 95 S HA 0.882 5.352 4.470 0.000 0.000 0.275 95 S C -0.449 174.080 174.600 -0.119 0.000 1.130 95 S CA -0.639 57.489 58.200 -0.120 0.000 0.855 95 S CB 1.836 64.968 63.200 -0.113 0.000 1.116 95 S HN 1.104 nan 8.310 nan 0.000 0.472 96 S N -0.437 115.207 115.700 -0.093 0.000 3.144 96 S HA 0.497 4.967 4.470 0.000 0.000 0.325 96 S C 0.652 175.169 174.600 -0.138 0.000 1.161 96 S CA -0.774 57.360 58.200 -0.110 0.000 0.920 96 S CB 0.713 63.878 63.200 -0.059 0.000 1.340 96 S HN 0.734 nan 8.310 nan 0.000 0.681 97 R N 0.522 120.910 120.500 -0.186 0.000 2.090 97 R HA 0.154 4.494 4.340 0.000 0.000 0.228 97 R C 0.822 176.930 176.300 -0.320 0.000 1.110 97 R CA 1.228 57.143 56.100 -0.308 0.000 0.973 97 R CB -0.098 29.914 30.300 -0.480 0.000 0.869 97 R HN 0.576 nan 8.270 nan 0.000 0.440 98 E N 0.203 120.301 120.200 -0.169 0.000 2.630 98 E HA 0.070 4.420 4.350 0.000 0.000 0.218 98 E C -0.554 176.078 176.600 0.052 0.000 0.977 98 E CA -0.218 56.129 56.400 -0.089 0.000 1.038 98 E CB 0.569 30.268 29.700 -0.002 0.000 1.051 98 E HN 0.313 nan 8.360 nan 0.000 0.487 99 N N 0.758 119.477 118.700 0.031 0.000 2.416 99 N HA 0.373 5.113 4.740 0.000 0.000 0.276 99 N C -1.501 174.022 175.510 0.023 0.000 1.261 99 N CA -0.757 52.329 53.050 0.060 0.000 0.790 99 N CB 2.382 40.915 38.487 0.076 0.000 1.554 99 N HN -0.078 nan 8.380 nan 0.000 0.481 100 L N 0.897 122.132 121.223 0.021 0.000 2.541 100 L HA 0.552 4.892 4.340 0.000 0.000 0.266 100 L C -1.266 175.555 176.870 -0.082 0.000 0.966 100 L CA -0.348 54.465 54.840 -0.045 0.000 0.871 100 L CB 1.276 43.338 42.059 0.004 0.000 1.232 100 L HN 0.807 nan 8.230 nan 0.000 0.408 101 M N 2.917 122.394 119.600 -0.206 0.000 2.501 101 M HA 0.588 5.068 4.480 0.000 0.000 0.293 101 M C -1.846 174.207 176.300 -0.411 0.000 1.192 101 M CA -0.706 54.420 55.300 -0.290 0.000 0.886 101 M CB 2.451 34.900 32.600 -0.252 0.000 1.710 101 M HN 0.424 nan 8.290 nan 0.000 0.457 102 Y N 1.170 121.279 120.300 -0.319 0.000 2.345 102 Y HA 0.537 5.087 4.550 0.000 0.000 0.331 102 Y C -0.532 175.286 175.900 -0.137 0.000 0.959 102 Y CA -0.388 57.646 58.100 -0.110 0.000 1.204 102 Y CB 1.721 40.114 38.460 -0.112 0.000 1.135 102 Y HN 0.661 nan 8.280 nan 0.000 0.477 103 Q N 2.072 121.933 119.800 0.103 0.000 2.451 103 Q HA 0.975 5.315 4.340 0.000 0.000 0.281 103 Q C -1.311 174.761 176.000 0.121 0.000 1.099 103 Q CA -1.516 54.328 55.803 0.069 0.000 0.806 103 Q CB 3.258 32.020 28.738 0.041 0.000 1.419 103 Q HN 0.694 nan 8.270 nan 0.000 0.427 104 A N 0.755 123.633 122.820 0.097 0.000 2.601 104 A HA 0.730 5.050 4.320 0.000 0.000 0.291 104 A C -1.436 176.192 177.584 0.073 0.000 1.075 104 A CA -0.618 51.470 52.037 0.084 0.000 0.671 104 A CB 1.664 20.725 19.000 0.102 0.000 1.277 104 A HN 0.702 nan 8.150 nan 0.000 0.417 105 S N -0.130 115.588 115.700 0.031 0.000 2.500 105 S HA 0.871 5.341 4.470 0.000 0.000 0.301 105 S C -0.306 174.245 174.600 -0.082 0.000 1.092 105 S CA 0.011 58.239 58.200 0.046 0.000 1.030 105 S CB 1.003 64.237 63.200 0.055 0.000 1.031 105 S HN 2.276 nan 8.310 nan 0.000 0.483 106 V N -0.678 119.211 119.914 -0.041 0.000 3.181 106 V HA 0.764 4.884 4.120 0.000 0.000 0.308 106 V C -0.973 175.057 176.094 -0.107 0.000 1.214 106 V CA -1.440 60.771 62.300 -0.148 0.000 1.053 106 V CB 0.647 32.481 31.823 0.018 0.000 1.069 106 V HN 0.766 nan 8.190 nan 0.000 0.441 107 F N 2.005 122.029 119.950 0.124 0.000 2.459 107 F HA 0.382 4.910 4.527 0.000 0.000 0.346 107 F C 1.929 177.821 175.800 0.153 0.000 1.128 107 F CA 0.023 58.118 58.000 0.159 0.000 1.268 107 F CB 0.155 39.216 39.000 0.102 0.000 1.161 107 F HN 0.589 nan 8.300 nan 0.000 0.583 108 N N 1.367 120.282 118.700 0.357 0.000 2.069 108 N HA -0.241 4.499 4.740 0.000 0.000 0.196 108 N C 1.838 177.458 175.510 0.184 0.000 1.024 108 N CA 1.671 54.857 53.050 0.227 0.000 0.869 108 N CB -0.438 38.157 38.487 0.179 0.000 1.035 108 N HN 0.673 nan 8.380 nan 0.000 0.434 109 Q N 0.417 120.326 119.800 0.182 0.000 2.500 109 Q HA -0.068 4.272 4.340 0.000 0.000 0.213 109 Q C -0.256 175.824 176.000 0.134 0.000 0.974 109 Q CA 1.125 57.007 55.803 0.132 0.000 0.918 109 Q CB 0.037 28.836 28.738 0.102 0.000 0.980 109 Q HN 0.271 nan 8.270 nan 0.000 0.505 110 D N 0.524 121.025 120.400 0.169 0.000 2.363 110 D HA 0.102 4.742 4.640 0.000 0.000 0.214 110 D C 1.632 178.010 176.300 0.130 0.000 1.093 110 D CA -0.043 54.043 54.000 0.142 0.000 0.837 110 D CB 0.623 41.519 40.800 0.160 0.000 0.948 110 D HN 0.023 nan 8.370 nan 0.000 0.507 111 V N 1.082 121.087 119.914 0.152 0.000 2.282 111 V HA -0.224 3.896 4.120 0.000 0.000 0.249 111 V C 2.607 178.802 176.094 0.168 0.000 1.057 111 V CA 2.295 64.701 62.300 0.177 0.000 1.032 111 V CB -0.873 31.075 31.823 0.209 0.000 0.645 111 V HN 0.289 nan 8.190 nan 0.000 0.447 112 G N -0.375 108.517 108.800 0.154 0.000 2.446 112 G HA2 -0.348 3.612 3.960 0.000 0.000 0.217 112 G HA3 -0.348 3.612 3.960 0.000 0.000 0.217 112 G C 1.605 176.554 174.900 0.081 0.000 1.168 112 G CA 1.270 46.478 45.100 0.180 0.000 0.771 112 G HN 0.459 nan 8.290 nan 0.000 0.551 113 K N -0.195 120.239 120.400 0.057 0.000 2.057 113 K HA 0.020 4.340 4.320 0.000 0.000 0.207 113 K C 2.358 178.924 176.600 -0.056 0.000 1.049 113 K CA 1.362 57.644 56.287 -0.008 0.000 0.931 113 K CB -0.374 32.139 32.500 0.021 0.000 0.714 113 K HN 0.280 nan 8.250 nan 0.000 0.440 114 M N -0.052 119.545 119.600 -0.006 0.000 2.175 114 M HA 0.000 4.480 4.480 0.000 0.000 0.264 114 M C 1.683 177.968 176.300 -0.024 0.000 1.063 114 M CA 1.240 56.533 55.300 -0.011 0.000 1.119 114 M CB -0.391 32.227 32.600 0.031 0.000 1.377 114 M HN 0.238 nan 8.290 nan 0.000 0.415 115 L N 0.105 121.320 121.223 -0.013 0.000 2.093 115 L HA -0.166 4.174 4.340 0.000 0.000 0.208 115 L C 2.350 179.049 176.870 -0.284 0.000 1.085 115 L CA 2.013 56.833 54.840 -0.034 0.000 0.755 115 L CB -1.000 41.149 42.059 0.150 0.000 0.904 115 L HN 0.605 nan 8.230 nan 0.000 0.435 116 Q N -0.666 118.792 119.800 -0.570 0.000 2.050 116 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 116 Q C 2.228 178.022 176.000 -0.344 0.000 0.980 116 Q CA 2.128 57.397 55.803 -0.890 0.000 0.840 116 Q CB -0.216 28.011 28.738 -0.852 0.000 0.898 116 Q HN 0.618 nan 8.270 nan 0.000 0.424 117 L N -0.122 120.991 121.223 -0.184 0.000 2.083 117 L HA -0.203 4.137 4.340 0.000 0.000 0.209 117 L C 2.644 179.497 176.870 -0.028 0.000 1.083 117 L CA 1.078 55.886 54.840 -0.053 0.000 0.752 117 L CB -0.362 41.694 42.059 -0.004 0.000 0.899 117 L HN 0.384 nan 8.230 nan 0.000 0.433 118 M N -0.349 119.231 119.600 -0.034 0.000 2.117 118 M HA -0.170 4.310 4.480 0.000 0.000 0.262 118 M C 2.569 178.675 176.300 -0.323 0.000 1.065 118 M CA 2.114 57.325 55.300 -0.148 0.000 1.114 118 M CB -0.334 32.215 32.600 -0.084 0.000 1.361 118 M HN 0.357 nan 8.290 nan 0.000 0.408 119 S N -0.409 115.141 115.700 -0.250 0.000 2.447 119 S HA -0.075 4.395 4.470 0.000 0.000 0.233 119 S C 1.680 176.121 174.600 -0.266 0.000 1.006 119 S CA 0.750 58.776 58.200 -0.289 0.000 0.957 119 S CB -0.353 62.752 63.200 -0.158 0.000 0.773 119 S HN 0.393 nan 8.310 nan 0.000 0.507 120 E N 1.180 121.303 120.200 -0.129 0.000 2.072 120 E HA -0.069 4.281 4.350 0.000 0.000 0.190 120 E C 2.179 178.710 176.600 -0.116 0.000 0.982 120 E CA 1.400 57.815 56.400 0.025 0.000 0.803 120 E CB -0.786 28.953 29.700 0.065 0.000 0.755 120 E HN 0.583 nan 8.360 nan 0.000 0.453 121 T N 0.221 114.631 114.554 -0.239 0.000 2.995 121 T HA -0.026 4.324 4.350 0.000 0.000 0.269 121 T C 1.813 176.290 174.700 -0.372 0.000 1.091 121 T CA 0.524 62.443 62.100 -0.302 0.000 1.128 121 T CB 0.121 68.708 68.868 -0.468 0.000 0.891 121 T HN -0.098 nan 8.240 nan 0.000 0.492 122 V N 0.535 120.152 119.914 -0.494 0.000 2.725 122 V HA 0.151 4.271 4.120 0.000 0.000 0.247 122 V C 2.572 178.397 176.094 -0.448 0.000 1.058 122 V CA 1.271 63.310 62.300 -0.436 0.000 1.080 122 V CB -0.264 31.201 31.823 -0.596 0.000 0.713 122 V HN 0.334 nan 8.190 nan 0.000 0.465 123 R N -1.432 118.649 120.500 -0.699 0.000 2.195 123 R HA 0.191 4.531 4.340 0.000 0.000 0.197 123 R C 0.540 176.250 176.300 -0.984 0.000 0.990 123 R CA 0.616 56.071 56.100 -1.074 0.000 1.048 123 R CB 0.297 29.556 30.300 -1.735 0.000 0.997 123 R HN 0.466 nan 8.270 nan 0.000 0.502 124 F N 1.325 121.133 119.950 -0.237 0.000 2.841 124 F HA 0.314 4.841 4.527 0.000 0.000 0.358 124 F C -2.231 173.449 175.800 -0.201 0.000 1.261 124 F CA -2.636 55.234 58.000 -0.217 0.000 1.233 124 F CB 0.572 39.399 39.000 -0.288 0.000 1.008 124 F HN -0.201 nan 8.300 nan 0.000 0.507 125 P HA 0.049 nan 4.420 nan 0.000 0.268 125 P C 0.374 177.645 177.300 -0.049 0.000 1.205 125 P CA 0.097 63.154 63.100 -0.073 0.000 0.771 125 P CB 1.709 33.338 31.700 -0.118 0.000 0.858 126 K N 1.972 122.349 120.400 -0.039 0.000 2.128 126 K HA 0.137 4.457 4.320 0.000 0.000 0.202 126 K C 0.672 177.255 176.600 -0.028 0.000 1.050 126 K CA 0.129 56.397 56.287 -0.032 0.000 0.966 126 K CB -0.291 32.192 32.500 -0.029 0.000 0.759 126 K HN 0.462 nan 8.250 nan 0.000 0.454 127 I N 3.217 123.771 120.570 -0.026 0.000 7.277 127 I HA -0.263 3.907 4.170 0.000 0.000 0.126 127 I C 0.280 176.389 176.117 -0.013 0.000 1.720 127 I CA 0.199 61.486 61.300 -0.021 0.000 2.268 127 I CB -1.806 36.174 38.000 -0.033 0.000 3.404 127 I HN 0.338 nan 8.210 nan 0.000 0.234 128 T N -0.620 113.930 114.554 -0.007 0.000 2.828 128 T HA 0.283 4.633 4.350 0.000 0.000 0.290 128 T C 1.235 175.935 174.700 -0.000 0.000 1.019 128 T CA -0.225 61.873 62.100 -0.003 0.000 1.031 128 T CB 1.620 70.488 68.868 -0.001 0.000 1.001 128 T HN 0.494 nan 8.240 nan 0.000 0.531 129 E N 0.092 120.293 120.200 0.001 0.000 2.058 129 E HA -0.250 4.100 4.350 0.000 0.000 0.194 129 E C 2.224 178.826 176.600 0.004 0.000 0.997 129 E CA 1.288 57.690 56.400 0.003 0.000 0.801 129 E CB -0.150 29.552 29.700 0.003 0.000 0.746 129 E HN 0.779 nan 8.360 nan 0.000 0.450 130 Q N 0.842 120.645 119.800 0.005 0.000 2.061 130 Q HA -0.238 4.102 4.340 0.000 0.000 0.204 130 Q C 1.914 177.919 176.000 0.009 0.000 0.984 130 Q CA 1.587 57.394 55.803 0.008 0.000 0.846 130 Q CB 0.070 28.814 28.738 0.009 0.000 0.902 130 Q HN 0.327 nan 8.270 nan 0.000 0.421 131 E N 0.062 120.267 120.200 0.009 0.000 2.110 131 E HA -0.206 4.144 4.350 0.000 0.000 0.193 131 E C 1.990 178.594 176.600 0.008 0.000 0.988 131 E CA 0.998 57.406 56.400 0.013 0.000 0.804 131 E CB -0.091 29.616 29.700 0.013 0.000 0.745 131 E HN 0.247 nan 8.360 nan 0.000 0.458 132 L N 1.096 122.320 121.223 0.002 0.000 2.072 132 L HA -0.164 4.176 4.340 0.000 0.000 0.205 132 L C 2.314 179.180 176.870 -0.006 0.000 1.079 132 L CA 1.721 56.559 54.840 -0.004 0.000 0.752 132 L CB -0.383 41.675 42.059 -0.001 0.000 0.906 132 L HN -0.025 nan 8.230 nan 0.000 0.436 133 Q N 0.156 119.955 119.800 -0.002 0.000 2.124 133 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 133 Q C 2.116 178.114 176.000 -0.004 0.000 0.977 133 Q CA 1.942 57.742 55.803 -0.005 0.000 0.850 133 Q CB -0.153 28.585 28.738 0.000 0.000 0.901 133 Q HN 0.647 nan 8.270 nan 0.000 0.429 134 E N -0.798 119.405 120.200 0.006 0.000 2.051 134 E HA -0.200 4.150 4.350 0.000 0.000 0.192 134 E C 1.980 178.586 176.600 0.010 0.000 0.991 134 E CA 1.167 57.576 56.400 0.015 0.000 0.799 134 E CB 0.061 29.775 29.700 0.023 0.000 0.748 134 E HN 0.333 nan 8.360 nan 0.000 0.449 135 Q N 0.566 120.365 119.800 -0.001 0.000 2.172 135 Q HA -0.090 4.250 4.340 0.000 0.000 0.200 135 Q C 1.852 177.819 176.000 -0.055 0.000 0.964 135 Q CA 1.065 56.858 55.803 -0.016 0.000 0.855 135 Q CB -0.053 28.674 28.738 -0.017 0.000 0.918 135 Q HN 0.201 nan 8.270 nan 0.000 0.444 136 K N 0.328 120.695 120.400 -0.056 0.000 2.025 136 K HA -0.125 4.195 4.320 0.000 0.000 0.207 136 K C 2.059 178.602 176.600 -0.096 0.000 1.049 136 K CA 0.861 57.099 56.287 -0.081 0.000 0.933 136 K CB -0.259 32.206 32.500 -0.058 0.000 0.714 136 K HN 0.048 nan 8.250 nan 0.000 0.438 137 L N 0.994 122.173 121.223 -0.073 0.000 2.042 137 L HA -0.182 4.158 4.340 0.000 0.000 0.210 137 L C 2.258 179.065 176.870 -0.107 0.000 1.076 137 L CA 1.968 56.743 54.840 -0.108 0.000 0.749 137 L CB -0.902 41.139 42.059 -0.031 0.000 0.893 137 L HN 0.101 nan 8.230 nan 0.000 0.432 138 S N -0.878 114.824 115.700 0.004 0.000 2.423 138 S HA -0.071 4.399 4.470 0.000 0.000 0.231 138 S C 2.077 176.700 174.600 0.037 0.000 1.014 138 S CA 0.969 59.222 58.200 0.088 0.000 0.965 138 S CB -0.421 62.825 63.200 0.078 0.000 0.785 138 S HN 0.660 nan 8.310 nan 0.000 0.495 139 A N 1.231 124.011 122.820 -0.066 0.000 1.929 139 A HA 0.018 4.338 4.320 0.000 0.000 0.216 139 A C 2.010 179.549 177.584 -0.075 0.000 1.176 139 A CA 1.229 53.194 52.037 -0.120 0.000 0.628 139 A CB -0.558 18.280 19.000 -0.270 0.000 0.816 139 A HN 0.694 nan 8.150 nan 0.000 0.444 140 E N -0.961 119.155 120.200 -0.141 0.000 2.058 140 E HA -0.229 4.122 4.350 0.000 0.000 0.194 140 E C 1.809 178.355 176.600 -0.090 0.000 0.997 140 E CA 1.584 57.885 56.400 -0.165 0.000 0.801 140 E CB -0.382 29.130 29.700 -0.313 0.000 0.746 140 E HN 0.766 nan 8.360 nan 0.000 0.450 141 Y N 1.215 121.528 120.300 0.021 0.000 2.200 141 Y HA -0.163 4.387 4.550 0.000 0.000 0.290 141 Y C 2.370 178.296 175.900 0.043 0.000 1.137 141 Y CA 1.146 59.264 58.100 0.030 0.000 1.163 141 Y CB -0.495 37.977 38.460 0.019 0.000 0.988 141 Y HN 0.114 nan 8.280 nan 0.000 0.518 142 E N 0.120 120.435 120.200 0.192 0.000 2.077 142 E HA -0.206 4.144 4.350 0.000 0.000 0.193 142 E C 1.982 178.660 176.600 0.129 0.000 0.989 142 E CA 1.392 57.877 56.400 0.142 0.000 0.800 142 E CB -0.252 29.532 29.700 0.139 0.000 0.746 142 E HN 0.333 nan 8.360 nan 0.000 0.452 143 I N 2.056 122.705 120.570 0.132 0.000 2.208 143 I HA -0.269 3.901 4.170 0.000 0.000 0.245 143 I C 1.839 178.118 176.117 0.269 0.000 1.097 143 I CA 1.373 62.780 61.300 0.178 0.000 1.363 143 I CB -0.326 37.788 38.000 0.190 0.000 1.051 143 I HN 0.099 nan 8.210 nan 0.000 0.413 144 D N 0.344 120.877 120.400 0.222 0.000 2.149 144 D HA -0.195 4.445 4.640 0.000 0.000 0.198 144 D C 2.149 178.577 176.300 0.213 0.000 0.990 144 D CA 1.196 55.334 54.000 0.228 0.000 0.839 144 D CB -0.174 40.737 40.800 0.185 0.000 0.948 144 D HN 0.481 nan 8.370 nan 0.000 0.460 145 E N -0.090 120.205 120.200 0.158 0.000 2.112 145 E HA -0.051 4.299 4.350 0.000 0.000 0.190 145 E C 2.242 178.882 176.600 0.066 0.000 0.979 145 E CA 0.173 56.635 56.400 0.104 0.000 0.814 145 E CB 0.249 29.991 29.700 0.070 0.000 0.762 145 E HN 0.041 nan 8.360 nan 0.000 0.460 146 V N 0.249 120.180 119.914 0.028 0.000 2.407 146 V HA -0.216 3.904 4.120 0.000 0.000 0.248 146 V C 1.301 177.298 176.094 -0.162 0.000 1.055 146 V CA 1.458 63.693 62.300 -0.108 0.000 1.049 146 V CB -0.426 31.276 31.823 -0.203 0.000 0.662 146 V HN 0.432 nan 8.190 nan 0.000 0.455 147 W N -0.842 120.466 121.300 0.013 0.000 3.096 147 W HA 0.089 4.749 4.660 0.000 0.000 0.241 147 W C 1.940 178.473 176.519 0.024 0.000 1.316 147 W CA 0.415 57.767 57.345 0.010 0.000 1.520 147 W CB -0.273 29.194 29.460 0.011 0.000 1.128 147 W HN 0.245 nan 8.180 nan 0.000 0.707 148 M N -0.829 118.877 119.600 0.177 0.000 2.313 148 M HA 0.115 4.595 4.480 0.000 0.000 0.273 148 M C 0.105 176.465 176.300 0.098 0.000 1.049 148 M CA 0.495 55.892 55.300 0.163 0.000 1.004 148 M CB 0.420 33.111 32.600 0.152 0.000 1.461 148 M HN -0.345 nan 8.290 nan 0.000 0.514 149 K N 1.052 121.464 120.400 0.020 0.000 2.347 149 K HA 0.275 4.595 4.320 0.000 0.000 0.262 149 K C -2.155 174.398 176.600 -0.079 0.000 1.052 149 K CA -1.625 54.648 56.287 -0.023 0.000 0.946 149 K CB 1.230 33.699 32.500 -0.051 0.000 1.220 149 K HN -0.226 nan 8.250 nan 0.000 0.450 150 P HA -0.236 nan 4.420 nan 0.000 0.217 150 P C 0.243 177.424 177.300 -0.199 0.000 1.148 150 P CA 1.346 64.318 63.100 -0.214 0.000 0.834 150 P CB 0.301 31.746 31.700 -0.425 0.000 0.783 151 E N -1.055 119.067 120.200 -0.130 0.000 2.268 151 E HA -0.084 4.266 4.350 0.000 0.000 0.195 151 E C 1.769 178.300 176.600 -0.114 0.000 0.995 151 E CA 0.866 57.209 56.400 -0.096 0.000 0.836 151 E CB -0.852 28.815 29.700 -0.054 0.000 0.763 151 E HN 0.300 nan 8.360 nan 0.000 0.491 152 L N -0.503 120.631 121.223 -0.149 0.000 2.362 152 L HA 0.075 4.415 4.340 0.000 0.000 0.204 152 L C 2.084 178.796 176.870 -0.263 0.000 1.060 152 L CA 0.123 54.847 54.840 -0.193 0.000 0.827 152 L CB -0.150 41.783 42.059 -0.210 0.000 1.027 152 L HN 0.011 nan 8.230 nan 0.000 0.474 153 V N 0.372 120.114 119.914 -0.286 0.000 2.307 153 V HA -0.253 3.867 4.120 0.000 0.000 0.245 153 V C 2.550 178.522 176.094 -0.204 0.000 1.045 153 V CA 1.306 63.404 62.300 -0.337 0.000 1.024 153 V CB -0.338 31.350 31.823 -0.225 0.000 0.651 153 V HN 0.270 nan 8.190 nan 0.000 0.449 154 L N -0.138 120.991 121.223 -0.156 0.000 1.989 154 L HA -0.123 4.217 4.340 0.000 0.000 0.211 154 L C 0.315 177.112 176.870 -0.122 0.000 1.071 154 L CA 2.636 57.405 54.840 -0.117 0.000 0.749 154 L CB -2.720 39.272 42.059 -0.112 0.000 0.890 154 L HN 0.346 nan 8.230 nan 0.000 0.431 155 P HA -0.167 nan 4.420 nan 0.000 0.218 155 P C 1.462 178.739 177.300 -0.038 0.000 1.149 155 P CA 1.100 64.131 63.100 -0.116 0.000 0.817 155 P CB 0.173 31.811 31.700 -0.105 0.000 0.785 156 E N 0.149 120.277 120.200 -0.121 0.000 2.047 156 E HA -0.144 4.206 4.350 0.000 0.000 0.191 156 E C 1.868 178.448 176.600 -0.034 0.000 0.987 156 E CA 1.173 57.501 56.400 -0.122 0.000 0.799 156 E CB -1.239 28.314 29.700 -0.244 0.000 0.752 156 E HN 0.094 nan 8.360 nan 0.000 0.449 157 L N 0.226 121.424 121.223 -0.041 0.000 2.127 157 L HA -0.148 4.192 4.340 0.000 0.000 0.211 157 L C 2.541 179.392 176.870 -0.032 0.000 1.089 157 L CA 0.809 55.645 54.840 -0.006 0.000 0.757 157 L CB -0.557 41.501 42.059 -0.003 0.000 0.899 157 L HN 0.280 nan 8.230 nan 0.000 0.434 158 L N -0.499 120.685 121.223 -0.064 0.000 1.994 158 L HA -0.245 4.095 4.340 0.000 0.000 0.208 158 L C 2.456 179.251 176.870 -0.125 0.000 1.071 158 L CA 1.980 56.746 54.840 -0.125 0.000 0.745 158 L CB -0.541 41.382 42.059 -0.227 0.000 0.892 158 L HN 0.175 nan 8.230 nan 0.000 0.431 159 H N -1.208 117.814 119.070 -0.080 0.000 2.321 159 H HA -0.111 4.446 4.556 0.000 0.000 0.300 159 H C 2.138 177.495 175.328 0.049 0.000 1.087 159 H CA 2.035 58.095 56.048 0.021 0.000 1.319 159 H CB -0.659 29.071 29.762 -0.053 0.000 1.379 159 H HN 0.332 nan 8.280 nan 0.000 0.501 160 T N 0.055 114.676 114.554 0.110 0.000 2.720 160 T HA -0.206 4.144 4.350 0.000 0.000 0.268 160 T C 2.252 176.956 174.700 0.006 0.000 1.037 160 T CA 1.351 63.486 62.100 0.057 0.000 1.144 160 T CB -0.443 68.447 68.868 0.037 0.000 0.864 160 T HN 0.507 nan 8.240 nan 0.000 0.444 161 A N 1.012 123.805 122.820 -0.046 0.000 1.930 161 A HA 0.435 4.755 4.320 0.000 0.000 0.215 161 A C 2.602 180.050 177.584 -0.227 0.000 1.176 161 A CA 1.286 53.256 52.037 -0.112 0.000 0.632 161 A CB -0.877 18.055 19.000 -0.114 0.000 0.819 161 A HN 0.474 nan 8.150 nan 0.000 0.445 162 A N -1.585 121.062 122.820 -0.289 0.000 2.019 162 A HA -0.026 4.295 4.320 0.000 0.000 0.219 162 A C 1.377 178.398 177.584 -0.937 0.000 1.164 162 A CA 1.362 53.006 52.037 -0.656 0.000 0.644 162 A CB -0.553 18.113 19.000 -0.558 0.000 0.805 162 A HN 0.625 nan 8.150 nan 0.000 0.449 163 Y N -1.192 118.982 120.300 -0.209 0.000 2.706 163 Y HA 0.286 4.836 4.550 0.000 0.000 0.255 163 Y C 0.938 176.771 175.900 -0.111 0.000 1.163 163 Y CA -0.050 57.961 58.100 -0.149 0.000 1.174 163 Y CB -0.057 38.358 38.460 -0.076 0.000 1.200 163 Y HN 0.169 nan 8.280 nan 0.000 0.544 164 S N 0.624 116.303 115.700 -0.035 0.000 3.559 164 S HA -0.217 4.253 4.470 0.000 0.000 0.369 164 S C 1.577 176.185 174.600 0.013 0.000 0.987 164 S CA 1.050 59.236 58.200 -0.023 0.000 1.187 164 S CB -1.615 61.565 63.200 -0.033 0.000 0.914 164 S HN 1.232 nan 8.310 nan 0.000 0.480 165 G N -0.434 108.385 108.800 0.031 0.000 2.168 165 G HA2 -0.291 3.669 3.960 0.000 0.000 0.257 165 G HA3 -0.291 3.669 3.960 0.000 0.000 0.257 165 G C -0.276 174.629 174.900 0.008 0.000 0.997 165 G CA 0.641 45.753 45.100 0.020 0.000 0.708 165 G HN 0.642 nan 8.290 nan 0.000 0.520 166 E N -0.112 120.100 120.200 0.020 0.000 2.227 166 E HA 0.563 4.913 4.350 0.000 0.000 0.268 166 E C 1.328 177.876 176.600 -0.086 0.000 0.907 166 E CA 0.275 56.667 56.400 -0.013 0.000 0.786 166 E CB 1.734 31.442 29.700 0.014 0.000 1.191 166 E HN 0.887 nan 8.360 nan 0.000 0.411 167 T N -0.473 113.998 114.554 -0.138 0.000 13.732 167 T HA -0.384 3.966 4.350 0.000 0.000 0.419 167 T C 1.534 175.990 174.700 -0.407 0.000 1.441 167 T CA 1.682 63.621 62.100 -0.267 0.000 2.344 167 T CB -1.277 67.436 68.868 -0.258 0.000 2.781 167 T HN 0.475 nan 8.240 nan 0.000 0.464 168 L N 2.146 122.989 121.223 -0.633 0.000 2.450 168 L HA 0.179 4.519 4.340 0.000 0.000 0.224 168 L C 2.768 179.376 176.870 -0.436 0.000 1.149 168 L CA 1.446 55.819 54.840 -0.778 0.000 0.816 168 L CB -0.731 40.569 42.059 -1.266 0.000 0.932 168 L HN 0.874 nan 8.230 nan 0.000 0.449 169 G N -1.766 106.897 108.800 -0.228 0.000 3.277 169 G HA2 -0.008 3.952 3.960 0.000 0.000 0.243 169 G HA3 -0.008 3.952 3.960 0.000 0.000 0.243 169 G C 0.469 175.351 174.900 -0.030 0.000 1.107 169 G CA -0.119 45.007 45.100 0.044 0.000 0.771 169 G HN 0.143 nan 8.290 nan 0.000 0.544 170 S N 1.542 117.177 115.700 -0.108 0.000 2.549 170 S HA 0.362 4.832 4.470 0.000 0.000 0.283 170 S C -2.299 172.248 174.600 -0.088 0.000 1.320 170 S CA -1.081 57.069 58.200 -0.083 0.000 1.058 170 S CB 0.778 63.916 63.200 -0.104 0.000 0.882 170 S HN -0.016 nan 8.310 nan 0.000 0.498 171 P HA -0.070 nan 4.420 nan 0.000 0.257 171 P C 0.371 177.624 177.300 -0.079 0.000 1.162 171 P CA 0.099 63.176 63.100 -0.039 0.000 0.762 171 P CB 0.306 32.015 31.700 0.014 0.000 0.753 172 L N 5.403 126.550 121.223 -0.126 0.000 2.270 172 L HA 0.185 4.525 4.340 0.000 0.000 0.210 172 L C 0.626 177.432 176.870 -0.106 0.000 1.104 172 L CA 1.166 55.913 54.840 -0.156 0.000 0.804 172 L CB -0.167 41.751 42.059 -0.236 0.000 0.937 172 L HN 0.239 nan 8.230 nan 0.000 0.450 173 I N 0.362 120.881 120.570 -0.085 0.000 2.307 173 I HA 0.115 4.285 4.170 0.000 0.000 0.289 173 I C -0.020 176.137 176.117 0.066 0.000 1.021 173 I CA -0.640 60.639 61.300 -0.035 0.000 1.224 173 I CB 0.795 38.707 38.000 -0.146 0.000 1.376 173 I HN 0.010 nan 8.210 nan 0.000 0.470 174 C N 9.077 128.433 119.300 0.092 0.000 2.648 174 C HA 0.216 4.676 4.460 0.000 0.000 0.419 174 C C -1.840 173.215 174.990 0.108 0.000 1.352 174 C CA -1.080 57.984 59.018 0.077 0.000 1.816 174 C CB -0.343 27.423 27.740 0.044 0.000 2.598 174 C HN 0.514 nan 8.230 nan 0.000 0.598 175 P HA 0.068 nan 4.420 nan 0.000 0.264 175 P C 0.713 178.038 177.300 0.042 0.000 1.183 175 P CA 0.357 63.503 63.100 0.075 0.000 0.763 175 P CB 0.322 32.040 31.700 0.030 0.000 0.807 176 R N 3.058 123.578 120.500 0.034 0.000 2.083 176 R HA -0.135 4.205 4.340 0.000 0.000 0.237 176 R C 2.177 178.461 176.300 -0.027 0.000 1.137 176 R CA 2.071 58.172 56.100 0.002 0.000 0.951 176 R CB -1.029 29.261 30.300 -0.017 0.000 0.851 176 R HN 0.691 nan 8.270 nan 0.000 0.434 177 G N 0.033 108.813 108.800 -0.033 0.000 2.625 177 G HA2 -0.147 3.813 3.960 0.000 0.000 0.214 177 G HA3 -0.147 3.813 3.960 0.000 0.000 0.214 177 G C 1.242 176.126 174.900 -0.027 0.000 1.132 177 G CA 0.195 45.275 45.100 -0.034 0.000 0.782 177 G HN 0.239 nan 8.290 nan 0.000 0.538 178 L N -0.312 120.897 121.223 -0.024 0.000 2.477 178 L HA 0.284 4.624 4.340 0.000 0.000 0.220 178 L C 2.500 179.354 176.870 -0.028 0.000 1.106 178 L CA -0.096 54.729 54.840 -0.025 0.000 0.851 178 L CB -0.037 42.006 42.059 -0.027 0.000 0.994 178 L HN 0.165 nan 8.230 nan 0.000 0.462 179 I N 0.946 121.495 120.570 -0.035 0.000 2.208 179 I HA -0.209 3.961 4.170 0.000 0.000 0.245 179 I C -0.428 175.668 176.117 -0.034 0.000 1.097 179 I CA 1.477 62.749 61.300 -0.047 0.000 1.363 179 I CB -1.108 36.850 38.000 -0.071 0.000 1.051 179 I HN 0.209 nan 8.210 nan 0.000 0.413 180 P HA -0.112 nan 4.420 nan 0.000 0.222 180 P C 1.253 178.561 177.300 0.013 0.000 1.147 180 P CA 1.266 64.356 63.100 -0.017 0.000 0.790 180 P CB -0.070 31.617 31.700 -0.023 0.000 0.780 181 S N -1.910 113.805 115.700 0.026 0.000 2.577 181 S HA 0.150 4.620 4.470 0.000 0.000 0.219 181 S C 0.626 175.307 174.600 0.136 0.000 0.962 181 S CA -0.346 57.898 58.200 0.074 0.000 0.921 181 S CB -0.937 62.301 63.200 0.064 0.000 0.789 181 S HN 0.004 nan 8.310 nan 0.000 0.497 182 I N 3.921 124.546 120.570 0.091 0.000 2.421 182 I HA 0.167 4.337 4.170 0.000 0.000 0.291 182 I C 0.579 176.793 176.117 0.162 0.000 1.089 182 I CA -0.214 61.167 61.300 0.135 0.000 1.354 182 I CB 0.589 38.614 38.000 0.042 0.000 1.413 182 I HN 0.372 nan 8.210 nan 0.000 0.513 183 S N 5.129 120.994 115.700 0.275 0.000 2.704 183 S HA 0.368 4.838 4.470 0.000 0.000 0.305 183 S C 0.799 175.470 174.600 0.119 0.000 1.107 183 S CA -0.925 57.371 58.200 0.161 0.000 0.993 183 S CB 2.079 65.359 63.200 0.133 0.000 1.110 183 S HN 0.653 nan 8.310 nan 0.000 0.534 184 K N -0.382 120.058 120.400 0.067 0.000 2.097 184 K HA -0.174 4.146 4.320 0.000 0.000 0.206 184 K C 1.887 178.499 176.600 0.021 0.000 1.049 184 K CA 1.419 57.727 56.287 0.035 0.000 0.933 184 K CB -0.510 32.004 32.500 0.022 0.000 0.717 184 K HN 0.722 nan 8.250 nan 0.000 0.442 185 Y N 0.137 120.379 120.300 -0.096 0.000 2.097 185 Y HA -0.331 4.219 4.550 0.000 0.000 0.282 185 Y C 1.647 177.458 175.900 -0.149 0.000 1.152 185 Y CA 1.967 59.962 58.100 -0.174 0.000 1.136 185 Y CB -0.357 37.911 38.460 -0.321 0.000 0.975 185 Y HN 0.088 nan 8.280 nan 0.000 0.498 186 Y N 0.085 120.381 120.300 -0.006 0.000 2.274 186 Y HA -0.209 4.341 4.550 0.000 0.000 0.290 186 Y C 2.354 178.220 175.900 -0.057 0.000 1.145 186 Y CA 1.418 59.480 58.100 -0.065 0.000 1.203 186 Y CB -0.741 37.775 38.460 0.094 0.000 0.984 186 Y HN 0.177 nan 8.280 nan 0.000 0.533 187 L N -0.991 120.290 121.223 0.096 0.000 2.093 187 L HA -0.214 4.126 4.340 0.000 0.000 0.208 187 L C 2.148 179.016 176.870 -0.004 0.000 1.085 187 L CA 1.071 55.933 54.840 0.037 0.000 0.755 187 L CB -0.580 41.473 42.059 -0.009 0.000 0.904 187 L HN 0.247 nan 8.230 nan 0.000 0.435 188 L N -0.570 120.602 121.223 -0.085 0.000 2.156 188 L HA -0.193 4.147 4.340 0.000 0.000 0.208 188 L C 2.125 178.919 176.870 -0.128 0.000 1.095 188 L CA 1.021 55.792 54.840 -0.115 0.000 0.770 188 L CB -0.430 41.546 42.059 -0.138 0.000 0.914 188 L HN 0.279 nan 8.230 nan 0.000 0.439 189 D N -0.520 119.752 120.400 -0.214 0.000 2.097 189 D HA -0.278 4.362 4.640 0.000 0.000 0.195 189 D C 2.091 178.394 176.300 0.006 0.000 0.989 189 D CA 1.258 55.152 54.000 -0.177 0.000 0.827 189 D CB -0.065 40.597 40.800 -0.230 0.000 0.966 189 D HN 0.235 nan 8.370 nan 0.000 0.456 190 Y N 1.324 121.632 120.300 0.013 0.000 2.128 190 Y HA -0.143 4.407 4.550 0.000 0.000 0.284 190 Y C 2.243 178.253 175.900 0.183 0.000 1.154 190 Y CA 1.809 60.012 58.100 0.172 0.000 1.149 190 Y CB -0.141 38.462 38.460 0.240 0.000 0.976 190 Y HN -0.095 nan 8.280 nan 0.000 0.505 191 R N -0.229 120.465 120.500 0.323 0.000 2.091 191 R HA -0.179 4.161 4.340 0.000 0.000 0.238 191 R C 1.787 178.153 176.300 0.111 0.000 1.136 191 R CA 1.452 57.633 56.100 0.136 0.000 0.959 191 R CB -0.499 29.684 30.300 -0.195 0.000 0.856 191 R HN 0.365 nan 8.270 nan 0.000 0.437 192 N N 0.776 119.474 118.700 -0.003 0.000 2.381 192 N HA -0.101 4.639 4.740 0.000 0.000 0.182 192 N C 1.277 176.695 175.510 -0.154 0.000 1.025 192 N CA 1.131 54.148 53.050 -0.056 0.000 0.888 192 N CB 0.075 38.516 38.487 -0.077 0.000 0.965 192 N HN 0.290 nan 8.380 nan 0.000 0.438 193 K N -0.879 119.342 120.400 -0.299 0.000 2.128 193 K HA 0.121 4.441 4.320 0.000 0.000 0.202 193 K C 0.884 177.022 176.600 -0.770 0.000 1.050 193 K CA 0.783 56.673 56.287 -0.662 0.000 0.966 193 K CB 0.120 31.939 32.500 -1.135 0.000 0.759 193 K HN 0.070 nan 8.250 nan 0.000 0.454 194 F N -1.414 118.482 119.950 -0.091 0.000 2.694 194 F HA 0.160 4.687 4.527 0.000 0.000 0.292 194 F C 0.265 176.088 175.800 0.038 0.000 1.121 194 F CA -0.401 57.538 58.000 -0.102 0.000 1.352 194 F CB 0.156 39.015 39.000 -0.235 0.000 1.107 194 F HN -0.154 nan 8.300 nan 0.000 0.597 195 Y N 2.287 122.689 120.300 0.169 0.000 2.632 195 Y HA 0.336 4.886 4.550 0.000 0.000 0.336 195 Y C 0.733 176.736 175.900 0.172 0.000 1.237 195 Y CA -0.948 57.304 58.100 0.254 0.000 1.595 195 Y CB -0.584 38.048 38.460 0.286 0.000 1.508 195 Y HN -0.084 nan 8.280 nan 0.000 0.480 196 T N -1.024 113.496 114.554 -0.056 0.000 2.906 196 T HA 0.349 4.699 4.350 0.000 0.000 0.295 196 T C -2.146 171.980 174.700 -0.956 0.000 1.061 196 T CA -2.538 59.222 62.100 -0.566 0.000 1.000 196 T CB 2.716 71.346 68.868 -0.396 0.000 1.103 196 T HN 0.039 nan 8.240 nan 0.000 0.486 197 P HA -0.171 nan 4.420 nan 0.000 0.216 197 P C 1.265 178.328 177.300 -0.395 0.000 1.150 197 P CA 1.317 63.841 63.100 -0.959 0.000 0.837 197 P CB 0.116 31.364 31.700 -0.754 0.000 0.786 198 E N -0.180 119.810 120.200 -0.349 0.000 2.418 198 E HA -0.145 4.205 4.350 0.000 0.000 0.197 198 E C 0.930 177.450 176.600 -0.135 0.000 1.026 198 E CA 0.812 57.098 56.400 -0.189 0.000 0.862 198 E CB -0.966 28.631 29.700 -0.172 0.000 0.799 198 E HN 0.180 nan 8.360 nan 0.000 0.518 199 N N 0.234 118.839 118.700 -0.158 0.000 2.238 199 N HA 0.070 4.810 4.740 0.000 0.000 0.222 199 N C -1.222 174.265 175.510 -0.038 0.000 1.133 199 N CA 0.026 53.023 53.050 -0.089 0.000 0.854 199 N CB 0.706 39.139 38.487 -0.090 0.000 1.041 199 N HN -0.054 nan 8.380 nan 0.000 0.510 200 T N -0.867 113.676 114.554 -0.019 0.000 2.900 200 T HA 0.535 4.885 4.350 0.000 0.000 0.295 200 T C -0.969 173.798 174.700 0.111 0.000 1.044 200 T CA -0.541 61.603 62.100 0.073 0.000 0.995 200 T CB 2.336 71.303 68.868 0.166 0.000 1.072 200 T HN -0.290 nan 8.240 nan 0.000 0.473 201 V N 1.469 121.485 119.914 0.169 0.000 2.735 201 V HA 0.834 4.954 4.120 0.000 0.000 0.310 201 V C -0.455 175.786 176.094 0.245 0.000 1.061 201 V CA -0.970 61.441 62.300 0.184 0.000 0.913 201 V CB 1.871 33.780 31.823 0.143 0.000 1.005 201 V HN 1.114 nan 8.190 nan 0.000 0.428 202 A N 3.329 126.279 122.820 0.216 0.000 2.273 202 A HA 0.930 5.250 4.320 0.000 0.000 0.315 202 A C -0.112 177.548 177.584 0.127 0.000 1.256 202 A CA -0.200 51.933 52.037 0.161 0.000 0.851 202 A CB 1.013 20.164 19.000 0.251 0.000 1.172 202 A HN 1.333 nan 8.150 nan 0.000 0.508 203 A N 2.016 124.799 122.820 -0.061 0.000 2.355 203 A HA 0.954 5.274 4.320 0.000 0.000 0.324 203 A C -1.132 176.230 177.584 -0.370 0.000 1.117 203 A CA -0.419 51.611 52.037 -0.012 0.000 0.785 203 A CB 0.729 19.744 19.000 0.026 0.000 1.254 203 A HN 0.778 nan 8.150 nan 0.000 0.453 204 F N 0.203 120.250 119.950 0.162 0.000 2.591 204 F HA 0.586 5.113 4.527 0.000 0.000 0.309 204 F C -0.298 175.577 175.800 0.125 0.000 1.098 204 F CA -0.882 57.202 58.000 0.141 0.000 0.937 204 F CB 2.329 41.397 39.000 0.113 0.000 1.250 204 F HN 0.295 nan 8.300 nan 0.000 0.447 205 V N 1.357 121.436 119.914 0.274 0.000 2.487 205 V HA 0.657 4.777 4.120 0.000 0.000 0.298 205 V C 0.389 176.568 176.094 0.142 0.000 1.028 205 V CA -0.280 62.127 62.300 0.178 0.000 0.860 205 V CB 1.183 33.076 31.823 0.117 0.000 0.991 205 V HN 1.066 nan 8.190 nan 0.000 0.427 206 G N 4.271 113.134 108.800 0.104 0.000 2.136 206 G HA2 -0.164 3.796 3.960 0.000 0.000 0.242 206 G HA3 -0.164 3.796 3.960 0.000 0.000 0.242 206 G C -0.174 174.772 174.900 0.078 0.000 0.989 206 G CA 0.174 45.309 45.100 0.058 0.000 0.682 206 G HN 0.840 nan 8.290 nan 0.000 0.522 207 V N 1.001 120.980 119.914 0.108 0.000 2.487 207 V HA 0.510 4.630 4.120 0.000 0.000 0.298 207 V C -1.907 174.198 176.094 0.018 0.000 1.028 207 V CA -1.852 60.484 62.300 0.060 0.000 0.860 207 V CB 2.065 33.929 31.823 0.068 0.000 0.991 207 V HN 0.111 nan 8.190 nan 0.000 0.427 208 P HA 0.054 nan 4.420 nan 0.000 0.265 208 P C 0.623 177.909 177.300 -0.023 0.000 1.193 208 P CA 0.218 63.320 63.100 0.003 0.000 0.765 208 P CB 0.486 32.182 31.700 -0.006 0.000 0.823 209 H N 2.308 121.329 119.070 -0.081 0.000 2.353 209 H HA -0.226 4.330 4.556 0.000 0.000 0.298 209 H C 1.792 177.050 175.328 -0.116 0.000 1.103 209 H CA 2.259 58.244 56.048 -0.105 0.000 1.293 209 H CB 0.016 29.725 29.762 -0.089 0.000 1.372 209 H HN 0.449 nan 8.280 nan 0.000 0.501 210 E N 0.341 120.518 120.200 -0.038 0.000 2.058 210 E HA -0.203 4.147 4.350 0.000 0.000 0.194 210 E C 2.179 178.691 176.600 -0.147 0.000 0.997 210 E CA 1.632 57.983 56.400 -0.082 0.000 0.801 210 E CB -0.132 29.551 29.700 -0.028 0.000 0.746 210 E HN 0.266 nan 8.360 nan 0.000 0.450 211 K N 0.000 120.317 120.400 -0.139 0.000 2.097 211 K HA -0.006 4.314 4.320 0.000 0.000 0.206 211 K C 1.792 178.236 176.600 -0.260 0.000 1.049 211 K CA 1.426 57.622 56.287 -0.151 0.000 0.933 211 K CB -0.595 31.839 32.500 -0.111 0.000 0.717 211 K HN 0.182 nan 8.250 nan 0.000 0.442 212 A N 0.427 122.993 122.820 -0.423 0.000 1.898 212 A HA -0.067 4.253 4.320 0.000 0.000 0.216 212 A C 2.169 179.487 177.584 -0.444 0.000 1.181 212 A CA 1.385 52.993 52.037 -0.716 0.000 0.620 212 A CB -0.587 17.822 19.000 -0.985 0.000 0.819 212 A HN 0.311 nan 8.150 nan 0.000 0.442 213 L N -0.986 120.010 121.223 -0.377 0.000 2.141 213 L HA -0.176 4.164 4.340 0.000 0.000 0.209 213 L C 2.589 179.378 176.870 -0.135 0.000 1.094 213 L CA 1.409 56.110 54.840 -0.232 0.000 0.763 213 L CB -0.465 41.460 42.059 -0.225 0.000 0.908 213 L HN 0.502 nan 8.230 nan 0.000 0.437 214 E N 0.288 120.405 120.200 -0.139 0.000 2.017 214 E HA -0.229 4.121 4.350 0.000 0.000 0.193 214 E C 2.321 178.868 176.600 -0.088 0.000 0.997 214 E CA 1.294 57.635 56.400 -0.099 0.000 0.804 214 E CB -0.099 29.547 29.700 -0.090 0.000 0.757 214 E HN 0.384 nan 8.360 nan 0.000 0.448 215 L N 0.331 121.513 121.223 -0.069 0.000 2.046 215 L HA -0.193 4.147 4.340 0.000 0.000 0.208 215 L C 2.631 179.570 176.870 0.115 0.000 1.077 215 L CA 1.232 56.091 54.840 0.031 0.000 0.747 215 L CB -0.587 41.542 42.059 0.117 0.000 0.896 215 L HN 0.207 nan 8.230 nan 0.000 0.432 216 T N -0.266 114.345 114.554 0.096 0.000 2.708 216 T HA -0.128 4.222 4.350 0.000 0.000 0.266 216 T C 1.855 176.622 174.700 0.110 0.000 1.037 216 T CA 1.410 63.614 62.100 0.173 0.000 1.146 216 T CB -0.538 68.426 68.868 0.160 0.000 0.865 216 T HN 0.571 nan 8.240 nan 0.000 0.435 217 G N 1.286 110.103 108.800 0.029 0.000 2.422 217 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 217 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 217 G C 1.487 176.368 174.900 -0.031 0.000 1.146 217 G CA 1.069 46.175 45.100 0.010 0.000 0.769 217 G HN 0.473 nan 8.290 nan 0.000 0.547 218 K N -0.895 119.424 120.400 -0.135 0.000 2.097 218 K HA -0.069 4.251 4.320 0.000 0.000 0.205 218 K C 1.792 178.174 176.600 -0.362 0.000 1.050 218 K CA 1.111 57.204 56.287 -0.324 0.000 0.938 218 K CB -0.150 32.007 32.500 -0.572 0.000 0.718 218 K HN 0.445 nan 8.250 nan 0.000 0.442 219 Y N -1.317 119.019 120.300 0.060 0.000 2.498 219 Y HA 0.152 4.702 4.550 0.000 0.000 0.259 219 Y C 1.089 177.023 175.900 0.056 0.000 1.086 219 Y CA -0.155 57.982 58.100 0.063 0.000 1.287 219 Y CB 0.760 39.252 38.460 0.054 0.000 1.146 219 Y HN -0.022 nan 8.280 nan 0.000 0.523 220 L N -1.539 119.815 121.223 0.218 0.000 2.878 220 L HA 0.384 4.724 4.340 0.000 0.000 0.253 220 L C 2.186 179.212 176.870 0.259 0.000 1.135 220 L CA 0.504 55.476 54.840 0.220 0.000 0.943 220 L CB -0.793 41.419 42.059 0.255 0.000 1.307 220 L HN 0.185 nan 8.230 nan 0.000 0.545 221 G N 0.772 109.673 108.800 0.167 0.000 2.469 221 G HA2 -0.281 3.679 3.960 0.000 0.000 0.219 221 G HA3 -0.281 3.679 3.960 0.000 0.000 0.219 221 G C 1.013 175.998 174.900 0.141 0.000 1.150 221 G CA 1.240 46.417 45.100 0.128 0.000 0.763 221 G HN 0.558 nan 8.290 nan 0.000 0.561 222 D N -1.627 118.869 120.400 0.161 0.000 2.328 222 D HA -0.023 4.617 4.640 0.000 0.000 0.221 222 D C 0.365 176.811 176.300 0.243 0.000 1.072 222 D CA -0.751 53.346 54.000 0.162 0.000 0.850 222 D CB -0.307 40.575 40.800 0.136 0.000 0.922 222 D HN 0.249 nan 8.370 nan 0.000 0.516 223 W N 2.820 124.140 121.300 0.034 0.000 2.251 223 W HA 0.225 4.885 4.660 0.000 0.000 0.327 223 W C -0.297 176.215 176.519 -0.012 0.000 1.361 223 W CA -0.594 56.752 57.345 0.001 0.000 1.234 223 W CB 0.348 29.792 29.460 -0.027 0.000 1.212 223 W HN -0.084 nan 8.180 nan 0.000 0.557 224 Q N 4.025 123.885 119.800 0.100 0.000 2.345 224 Q HA 0.323 4.663 4.340 0.000 0.000 0.268 224 Q C -0.223 175.604 176.000 -0.288 0.000 1.054 224 Q CA -0.943 54.798 55.803 -0.103 0.000 0.835 224 Q CB 2.238 30.981 28.738 0.009 0.000 1.339 224 Q HN 0.453 nan 8.270 nan 0.000 0.447 225 S N -0.044 115.414 115.700 -0.402 0.000 2.600 225 S HA 0.097 4.567 4.470 0.000 0.000 0.265 225 S C 0.921 175.275 174.600 -0.410 0.000 1.325 225 S CA 0.206 58.090 58.200 -0.526 0.000 1.002 225 S CB 0.537 63.297 63.200 -0.732 0.000 0.921 225 S HN 0.754 nan 8.310 nan 0.000 0.554 226 T N -0.372 113.988 114.554 -0.324 0.000 3.040 226 T HA 0.237 4.587 4.350 0.000 0.000 0.250 226 T C 0.111 174.764 174.700 -0.079 0.000 1.058 226 T CA 0.016 62.029 62.100 -0.145 0.000 0.988 226 T CB -0.469 68.346 68.868 -0.089 0.000 0.993 226 T HN 0.820 nan 8.240 nan 0.000 0.519 227 H N 2.215 121.225 119.070 -0.100 0.000 2.672 227 H HA -0.073 4.483 4.556 0.000 0.000 0.325 227 H C -2.186 173.084 175.328 -0.097 0.000 1.158 227 H CA 0.630 56.622 56.048 -0.093 0.000 1.134 227 H CB -1.664 28.056 29.762 -0.069 0.000 1.553 227 H HN 0.526 nan 8.280 nan 0.000 0.419 228 P HA 0.237 nan 4.420 nan 0.000 0.274 228 P C -2.377 174.866 177.300 -0.095 0.000 1.256 228 P CA -1.318 61.719 63.100 -0.106 0.000 0.795 228 P CB 0.414 31.989 31.700 -0.208 0.000 1.038 229 P HA 0.214 nan 4.420 nan 0.000 0.271 229 P C -0.464 176.776 177.300 -0.100 0.000 1.226 229 P CA -0.081 62.975 63.100 -0.072 0.000 0.765 229 P CB -0.073 31.595 31.700 -0.054 0.000 0.835 230 I N 2.802 123.332 120.570 -0.068 0.000 2.505 230 I HA 0.058 4.228 4.170 0.000 0.000 0.287 230 I C 1.248 177.345 176.117 -0.033 0.000 1.104 230 I CA 0.776 62.038 61.300 -0.064 0.000 1.387 230 I CB -0.386 37.593 38.000 -0.035 0.000 1.404 230 I HN 0.361 nan 8.210 nan 0.000 0.528 231 T N 2.019 116.557 114.554 -0.027 0.000 3.331 231 T HA 0.320 4.670 4.350 0.000 0.000 0.282 231 T C 0.326 175.096 174.700 0.117 0.000 1.010 231 T CA -0.773 61.352 62.100 0.040 0.000 0.928 231 T CB -0.506 68.388 68.868 0.044 0.000 1.154 231 T HN 0.383 nan 8.240 nan 0.000 0.516 232 K N 2.352 122.814 120.400 0.103 0.000 2.266 232 K HA 0.351 4.671 4.320 0.000 0.000 0.274 232 K C -0.210 176.492 176.600 0.169 0.000 1.090 232 K CA -0.442 55.964 56.287 0.199 0.000 0.925 232 K CB 1.027 33.612 32.500 0.142 0.000 1.225 232 K HN 0.326 nan 8.250 nan 0.000 0.458 233 K N 1.559 122.058 120.400 0.166 0.000 2.185 233 K HA 0.169 4.489 4.320 0.000 0.000 0.271 233 K C 0.339 176.987 176.600 0.079 0.000 1.013 233 K CA -0.795 55.552 56.287 0.100 0.000 0.943 233 K CB 0.969 33.514 32.500 0.073 0.000 0.998 233 K HN 0.301 nan 8.250 nan 0.000 0.468 234 V N -0.440 119.514 119.914 0.067 0.000 2.881 234 V HA 0.433 4.553 4.120 0.000 0.000 0.303 234 V C 0.251 176.369 176.094 0.040 0.000 1.070 234 V CA -0.952 61.383 62.300 0.059 0.000 1.074 234 V CB 0.926 32.791 31.823 0.071 0.000 1.012 234 V HN 0.812 nan 8.190 nan 0.000 0.482 235 A N 3.827 126.662 122.820 0.025 0.000 2.409 235 A HA 0.458 4.778 4.320 0.000 0.000 0.262 235 A C 0.238 177.932 177.584 0.184 0.000 1.113 235 A CA -0.367 51.681 52.037 0.019 0.000 0.790 235 A CB -0.108 18.835 19.000 -0.095 0.000 1.046 235 A HN 0.945 nan 8.150 nan 0.000 0.496 236 Q N 1.949 121.898 119.800 0.249 0.000 2.456 236 Q HA 0.211 4.551 4.340 0.000 0.000 0.252 236 Q C -1.389 174.814 176.000 0.338 0.000 1.042 236 Q CA -0.378 55.577 55.803 0.255 0.000 0.766 236 Q CB 1.562 30.389 28.738 0.149 0.000 1.196 236 Q HN 0.749 nan 8.270 nan 0.000 0.504 237 Y N 2.363 122.769 120.300 0.176 0.000 2.526 237 Y HA -0.072 4.478 4.550 0.000 0.000 0.330 237 Y C 1.151 177.000 175.900 -0.086 0.000 1.156 237 Y CA 1.273 59.301 58.100 -0.121 0.000 1.419 237 Y CB 0.813 39.192 38.460 -0.135 0.000 1.250 237 Y HN 0.659 nan 8.280 nan 0.000 0.540 238 T N 1.842 116.019 114.554 -0.629 0.000 2.964 238 T HA 0.502 4.852 4.350 0.000 0.000 0.249 238 T C 0.870 175.264 174.700 -0.511 0.000 1.000 238 T CA 0.320 62.196 62.100 -0.374 0.000 0.992 238 T CB -0.491 68.240 68.868 -0.230 0.000 1.087 238 T HN 1.474 nan 8.240 nan 0.000 0.489 239 G N -0.145 108.027 108.800 -1.046 0.000 2.781 239 G HA2 0.413 4.373 3.960 0.000 0.000 0.683 239 G HA3 0.413 4.373 3.960 0.000 0.000 0.683 239 G C -0.020 174.676 174.900 -0.341 0.000 1.390 239 G CA -0.579 44.158 45.100 -0.605 0.000 0.850 239 G HN 1.859 nan 8.290 nan 0.000 0.557 240 G N -0.840 107.828 108.800 -0.220 0.000 2.337 240 G HA2 0.605 4.565 3.960 0.000 0.000 0.298 240 G HA3 0.605 4.565 3.960 0.000 0.000 0.298 240 G C -1.220 173.605 174.900 -0.125 0.000 1.335 240 G CA 0.247 45.257 45.100 -0.151 0.000 0.875 240 G HN 0.955 nan 8.290 nan 0.000 0.579 241 E N -0.903 119.240 120.200 -0.095 0.000 2.312 241 E HA 0.751 5.101 4.350 0.000 0.000 0.267 241 E C -1.052 175.501 176.600 -0.078 0.000 0.894 241 E CA -0.817 55.531 56.400 -0.088 0.000 0.773 241 E CB 2.357 32.016 29.700 -0.069 0.000 1.241 241 E HN 0.522 nan 8.360 nan 0.000 0.432 242 S N 0.721 116.369 115.700 -0.086 0.000 2.543 242 S HA 0.449 4.919 4.470 0.000 0.000 0.274 242 S C -2.050 172.501 174.600 -0.083 0.000 1.149 242 S CA -0.553 57.606 58.200 -0.068 0.000 0.866 242 S CB 1.421 64.590 63.200 -0.051 0.000 1.111 242 S HN 0.592 nan 8.310 nan 0.000 0.457 243 C N 5.742 125.005 119.300 -0.062 0.000 2.642 243 C HA 0.757 5.217 4.460 0.000 0.000 0.344 243 C C -0.864 174.101 174.990 -0.042 0.000 1.110 243 C CA -0.707 58.270 59.018 -0.069 0.000 1.298 243 C CB -0.621 27.078 27.740 -0.068 0.000 1.827 243 C HN 0.853 nan 8.230 nan 0.000 0.467 244 I N 3.455 124.005 120.570 -0.032 0.000 2.707 244 I HA 0.730 4.900 4.170 0.000 0.000 0.309 244 I C -2.561 173.533 176.117 -0.038 0.000 1.001 244 I CA -2.521 58.768 61.300 -0.018 0.000 1.129 244 I CB 1.176 39.193 38.000 0.029 0.000 1.308 244 I HN 0.316 nan 8.210 nan 0.000 0.466 245 P HA 0.184 nan 4.420 nan 0.000 0.268 245 P C -2.509 174.756 177.300 -0.058 0.000 1.208 245 P CA -0.518 62.550 63.100 -0.053 0.000 0.777 245 P CB -0.348 31.331 31.700 -0.035 0.000 0.875 246 P HA 0.072 nan 4.420 nan 0.000 0.269 246 P C -0.518 176.793 177.300 0.019 0.000 1.209 246 P CA 0.212 63.275 63.100 -0.061 0.000 0.776 246 P CB 0.273 31.964 31.700 -0.015 0.000 0.876 247 A N 4.406 127.266 122.820 0.068 0.000 2.407 247 A HA 0.385 4.705 4.320 0.000 0.000 0.248 247 A C -1.964 175.561 177.584 -0.100 0.000 1.082 247 A CA -1.001 51.057 52.037 0.035 0.000 0.785 247 A CB -1.341 17.730 19.000 0.118 0.000 1.020 247 A HN 0.433 nan 8.150 nan 0.000 0.489 248 P HA 0.204 nan 4.420 nan 0.000 0.265 248 P C -0.354 176.512 177.300 -0.724 0.000 1.193 248 P CA -0.093 62.798 63.100 -0.348 0.000 0.765 248 P CB 0.464 32.015 31.700 -0.247 0.000 0.823 249 V N 1.721 121.381 119.914 -0.424 0.000 2.370 249 V HA 0.170 4.290 4.120 0.000 0.000 0.257 249 V C 0.565 176.477 176.094 -0.304 0.000 1.064 249 V CA -0.188 61.900 62.300 -0.353 0.000 0.975 249 V CB -1.483 30.264 31.823 -0.127 0.000 1.067 249 V HN 0.243 nan 8.190 nan 0.000 0.485 250 F N 4.297 124.276 119.950 0.048 0.000 2.100 250 F HA 0.478 5.005 4.527 0.000 0.000 0.184 250 F C 2.063 177.882 175.800 0.030 0.000 0.714 250 F CA 1.254 59.277 58.000 0.038 0.000 1.106 250 F CB -1.117 37.907 39.000 0.040 0.000 2.203 250 F HN 0.561 nan 8.300 nan 0.000 0.664 251 G N -0.173 108.796 108.800 0.281 0.000 2.542 251 G HA2 -0.052 3.908 3.960 0.000 0.000 0.211 251 G HA3 -0.052 3.908 3.960 0.000 0.000 0.211 251 G C 0.842 175.807 174.900 0.109 0.000 1.702 251 G CA 0.394 45.580 45.100 0.144 0.000 0.935 251 G HN 0.544 nan 8.290 nan 0.000 0.509 252 N N -0.034 118.723 118.700 0.094 0.000 2.446 252 N HA 0.093 4.833 4.740 0.000 0.000 0.179 252 N C 0.907 176.469 175.510 0.086 0.000 1.054 252 N CA -0.088 53.004 53.050 0.070 0.000 0.905 252 N CB -0.385 38.132 38.487 0.049 0.000 0.973 252 N HN 0.283 nan 8.380 nan 0.000 0.448 253 L N 1.367 122.669 121.223 0.132 0.000 2.578 253 L HA 0.127 4.467 4.340 0.000 0.000 0.279 253 L C -1.902 175.044 176.870 0.127 0.000 1.227 253 L CA -1.254 53.680 54.840 0.157 0.000 0.900 253 L CB -0.154 42.072 42.059 0.279 0.000 1.144 253 L HN 0.045 nan 8.230 nan 0.000 0.496 254 P HA 0.072 nan 4.420 nan 0.000 0.276 254 P C -0.538 176.800 177.300 0.064 0.000 1.230 254 P CA -0.417 62.720 63.100 0.061 0.000 0.776 254 P CB 0.598 32.328 31.700 0.050 0.000 0.888 255 E N 3.348 123.563 120.200 0.025 0.000 2.376 255 E HA 0.200 4.551 4.350 0.000 0.000 0.266 255 E C -1.042 175.564 176.600 0.011 0.000 1.009 255 E CA -0.158 56.255 56.400 0.021 0.000 0.902 255 E CB 0.178 29.872 29.700 -0.011 0.000 0.972 255 E HN 0.363 nan 8.360 nan 0.000 0.439 256 L N 4.109 125.370 121.223 0.065 0.000 2.354 256 L HA 0.517 4.857 4.340 0.000 0.000 0.264 256 L C -0.787 176.151 176.870 0.113 0.000 1.008 256 L CA -1.080 53.751 54.840 -0.015 0.000 0.819 256 L CB 1.229 43.221 42.059 -0.113 0.000 1.339 256 L HN 0.541 nan 8.230 nan 0.000 0.420 257 F N 0.368 120.161 119.950 -0.262 0.000 2.483 257 F HA 0.591 5.118 4.527 0.000 0.000 0.329 257 F C 0.339 175.968 175.800 -0.285 0.000 1.064 257 F CA -0.807 57.128 58.000 -0.109 0.000 0.986 257 F CB 1.434 40.448 39.000 0.023 0.000 1.218 257 F HN 0.311 nan 8.300 nan 0.000 0.484 258 H N 2.038 121.322 119.070 0.357 0.000 2.895 258 H HA 0.643 5.199 4.556 0.000 0.000 0.373 258 H C -1.199 174.207 175.328 0.130 0.000 1.174 258 H CA -0.724 55.456 56.048 0.219 0.000 1.144 258 H CB 3.286 33.123 29.762 0.124 0.000 1.793 258 H HN 0.583 nan 8.280 nan 0.000 0.551 259 I N 1.332 122.023 120.570 0.201 0.000 2.722 259 I HA 0.175 4.345 4.170 0.000 0.000 0.292 259 I C -1.565 174.594 176.117 0.071 0.000 1.267 259 I CA -0.346 60.965 61.300 0.017 0.000 1.036 259 I CB 2.452 40.426 38.000 -0.043 0.000 1.281 259 I HN 0.502 nan 8.210 nan 0.000 0.423 260 Q N 7.553 127.373 119.800 0.034 0.000 2.337 260 Q HA 0.623 4.963 4.340 0.000 0.000 0.270 260 Q C -1.434 174.633 176.000 0.111 0.000 1.043 260 Q CA -0.760 55.129 55.803 0.143 0.000 0.794 260 Q CB 3.263 32.047 28.738 0.078 0.000 1.281 260 Q HN 0.552 nan 8.270 nan 0.000 0.446 261 I N 1.204 121.884 120.570 0.184 0.000 2.466 261 I HA 0.679 4.849 4.170 0.000 0.000 0.289 261 I C -0.055 176.142 176.117 0.135 0.000 1.026 261 I CA -0.651 60.691 61.300 0.070 0.000 1.078 261 I CB 2.180 40.189 38.000 0.015 0.000 1.249 261 I HN 0.693 nan 8.210 nan 0.000 0.429 262 G N 4.787 113.606 108.800 0.030 0.000 2.708 262 G HA2 0.802 4.762 3.960 0.000 0.000 0.289 262 G HA3 0.802 4.762 3.960 0.000 0.000 0.289 262 G C -1.743 173.029 174.900 -0.214 0.000 1.416 262 G CA -0.391 44.779 45.100 0.116 0.000 0.829 262 G HN 0.309 nan 8.290 nan 0.000 0.480 263 F N -0.772 119.304 119.950 0.211 0.000 2.620 263 F HA 0.489 5.016 4.527 0.000 0.000 0.320 263 F C 0.375 176.053 175.800 -0.203 0.000 1.069 263 F CA -0.843 57.183 58.000 0.043 0.000 0.953 263 F CB 2.218 41.225 39.000 0.011 0.000 1.322 263 F HN 0.542 nan 8.300 nan 0.000 0.479 264 E N 0.799 120.615 120.200 -0.641 0.000 2.465 264 E HA 0.342 4.692 4.350 0.000 0.000 0.260 264 E C 0.222 176.686 176.600 -0.227 0.000 0.980 264 E CA 0.191 56.178 56.400 -0.688 0.000 0.927 264 E CB 0.559 29.631 29.700 -1.047 0.000 0.934 264 E HN 0.766 nan 8.360 nan 0.000 0.459 265 G N 3.936 112.701 108.800 -0.058 0.000 2.773 265 G HA2 0.488 4.448 3.960 0.000 0.000 0.186 265 G HA3 0.488 4.448 3.960 0.000 0.000 0.186 265 G C -0.635 174.202 174.900 -0.106 0.000 1.411 265 G CA -0.666 44.404 45.100 -0.050 0.000 1.054 265 G HN 0.507 nan 8.290 nan 0.000 0.579 266 L N 0.344 121.501 121.223 -0.110 0.000 2.323 266 L HA 0.420 4.760 4.340 0.000 0.000 0.265 266 L C -2.467 174.388 176.870 -0.025 0.000 1.012 266 L CA -1.955 52.793 54.840 -0.153 0.000 0.820 266 L CB 2.644 44.489 42.059 -0.355 0.000 1.334 266 L HN 0.220 nan 8.230 nan 0.000 0.427 267 P HA 0.060 nan 4.420 nan 0.000 0.275 267 P C 0.907 178.232 177.300 0.041 0.000 1.228 267 P CA -0.489 62.661 63.100 0.083 0.000 0.786 267 P CB 0.459 32.230 31.700 0.119 0.000 0.927 268 I N 0.800 121.385 120.570 0.026 0.000 2.657 268 I HA -0.181 3.989 4.170 0.000 0.000 0.261 268 I C 0.348 176.440 176.117 -0.041 0.000 1.212 268 I CA 1.894 63.182 61.300 -0.020 0.000 1.453 268 I CB -1.540 36.460 38.000 0.001 0.000 1.092 268 I HN 0.239 nan 8.210 nan 0.000 0.452 269 D N -0.914 119.482 120.400 -0.008 0.000 2.402 269 D HA 0.000 4.640 4.640 0.000 0.000 0.216 269 D C 1.026 177.286 176.300 -0.067 0.000 1.128 269 D CA -0.332 53.617 54.000 -0.086 0.000 0.833 269 D CB -0.760 39.942 40.800 -0.163 0.000 0.971 269 D HN 0.397 nan 8.370 nan 0.000 0.503 270 H N 1.415 120.418 119.070 -0.113 0.000 2.815 270 H HA 0.092 4.648 4.556 0.000 0.000 0.350 270 H C -1.518 173.742 175.328 -0.114 0.000 1.080 270 H CA -1.119 54.871 56.048 -0.096 0.000 1.433 270 H CB 1.573 31.284 29.762 -0.085 0.000 1.432 270 H HN -0.205 nan 8.280 nan 0.000 0.592 271 P HA -0.137 nan 4.420 nan 0.000 0.216 271 P C 0.414 177.799 177.300 0.141 0.000 1.150 271 P CA 1.399 64.483 63.100 -0.026 0.000 0.843 271 P CB 0.327 31.941 31.700 -0.143 0.000 0.787 272 D N -1.599 119.009 120.400 0.347 0.000 2.325 272 D HA 0.028 4.668 4.640 0.000 0.000 0.225 272 D C 1.620 177.907 176.300 -0.022 0.000 1.096 272 D CA -0.117 53.956 54.000 0.121 0.000 0.844 272 D CB -0.305 40.517 40.800 0.036 0.000 0.925 272 D HN 0.064 nan 8.370 nan 0.000 0.513 273 I N 0.480 121.006 120.570 -0.074 0.000 2.286 273 I HA -0.279 3.891 4.170 0.000 0.000 0.248 273 I C 1.489 177.470 176.117 -0.226 0.000 1.115 273 I CA 1.337 62.507 61.300 -0.217 0.000 1.392 273 I CB -0.429 37.382 38.000 -0.316 0.000 1.065 273 I HN 0.021 nan 8.210 nan 0.000 0.418 274 Y N 0.763 121.058 120.300 -0.009 0.000 2.242 274 Y HA -0.102 4.448 4.550 0.000 0.000 0.291 274 Y C 2.581 178.466 175.900 -0.025 0.000 1.137 274 Y CA 1.238 59.330 58.100 -0.012 0.000 1.181 274 Y CB -1.061 37.393 38.460 -0.011 0.000 0.989 274 Y HN 0.175 nan 8.280 nan 0.000 0.527 275 A N -0.251 122.629 122.820 0.099 0.000 1.898 275 A HA -0.149 4.171 4.320 0.000 0.000 0.216 275 A C 2.165 179.720 177.584 -0.048 0.000 1.181 275 A CA 1.486 53.533 52.037 0.017 0.000 0.620 275 A CB -0.990 17.996 19.000 -0.023 0.000 0.819 275 A HN 0.392 nan 8.150 nan 0.000 0.442 276 L N -0.321 120.837 121.223 -0.108 0.000 2.093 276 L HA -0.025 4.315 4.340 0.000 0.000 0.208 276 L C 2.632 179.496 176.870 -0.010 0.000 1.085 276 L CA 2.005 56.732 54.840 -0.187 0.000 0.755 276 L CB -0.709 41.197 42.059 -0.255 0.000 0.904 276 L HN 0.342 nan 8.230 nan 0.000 0.435 277 A N -1.921 120.916 122.820 0.028 0.000 1.929 277 A HA -0.143 4.177 4.320 0.000 0.000 0.216 277 A C 2.227 179.865 177.584 0.091 0.000 1.176 277 A CA 1.952 54.037 52.037 0.079 0.000 0.628 277 A CB -1.002 18.036 19.000 0.062 0.000 0.816 277 A HN 0.469 nan 8.150 nan 0.000 0.444 278 T N 0.253 114.852 114.554 0.075 0.000 2.821 278 T HA -0.124 4.226 4.350 0.000 0.000 0.267 278 T C 1.816 176.560 174.700 0.072 0.000 1.046 278 T CA 1.453 63.594 62.100 0.068 0.000 1.139 278 T CB -0.339 68.562 68.868 0.055 0.000 0.871 278 T HN 0.329 nan 8.240 nan 0.000 0.454 279 L N 1.422 122.682 121.223 0.061 0.000 2.046 279 L HA -0.056 4.284 4.340 0.000 0.000 0.208 279 L C 2.502 179.495 176.870 0.206 0.000 1.077 279 L CA 1.774 56.668 54.840 0.090 0.000 0.747 279 L CB -0.821 41.221 42.059 -0.027 0.000 0.896 279 L HN 0.122 nan 8.230 nan 0.000 0.432 280 Q N -0.856 119.109 119.800 0.276 0.000 2.124 280 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 280 Q C 1.941 177.996 176.000 0.092 0.000 0.977 280 Q CA 2.333 58.261 55.803 0.209 0.000 0.850 280 Q CB -0.190 28.645 28.738 0.162 0.000 0.901 280 Q HN 0.598 nan 8.270 nan 0.000 0.429 281 T N 1.825 116.433 114.554 0.089 0.000 2.857 281 T HA -0.075 4.275 4.350 0.000 0.000 0.266 281 T C 1.889 176.633 174.700 0.074 0.000 1.048 281 T CA 0.940 63.082 62.100 0.071 0.000 1.139 281 T CB -0.192 68.717 68.868 0.067 0.000 0.874 281 T HN 0.287 nan 8.240 nan 0.000 0.455 282 L N 0.435 121.705 121.223 0.079 0.000 2.083 282 L HA 0.002 4.342 4.340 0.000 0.000 0.209 282 L C 2.117 179.023 176.870 0.060 0.000 1.083 282 L CA 1.290 56.172 54.840 0.070 0.000 0.752 282 L CB -0.222 41.878 42.059 0.068 0.000 0.899 282 L HN 0.255 nan 8.230 nan 0.000 0.433 283 L N -0.842 120.421 121.223 0.068 0.000 2.072 283 L HA 0.041 4.381 4.340 0.000 0.000 0.205 283 L C 1.979 178.860 176.870 0.018 0.000 1.079 283 L CA 0.732 55.593 54.840 0.035 0.000 0.752 283 L CB -1.191 40.903 42.059 0.059 0.000 0.906 283 L HN 0.539 nan 8.230 nan 0.000 0.436 284 G N -0.163 108.655 108.800 0.031 0.000 2.690 284 G HA2 -0.150 3.810 3.960 0.000 0.000 0.334 284 G HA3 -0.150 3.810 3.960 0.000 0.000 0.334 284 G C 0.616 175.508 174.900 -0.014 0.000 1.250 284 G CA 0.454 45.578 45.100 0.041 0.000 0.994 284 G HN 1.107 nan 8.290 nan 0.000 0.549 285 G N -2.715 106.071 108.800 -0.024 0.000 2.483 285 G HA2 0.598 4.558 3.960 0.000 0.000 0.521 285 G HA3 0.598 4.558 3.960 0.000 0.000 0.521 285 G C 0.688 175.389 174.900 -0.330 0.000 1.278 285 G CA 0.542 45.450 45.100 -0.319 0.000 0.965 285 G HN 2.974 nan 8.290 nan 0.000 0.504 286 G N -2.053 106.458 108.800 -0.481 0.000 2.356 286 G HA2 0.874 4.834 3.960 0.000 0.000 0.281 286 G HA3 0.874 4.834 3.960 0.000 0.000 0.281 286 G C 0.059 174.880 174.900 -0.132 0.000 1.246 286 G CA 0.899 45.892 45.100 -0.179 0.000 0.889 286 G HN 2.243 nan 8.290 nan 0.000 0.486 298 M N -1.961 117.379 119.600 -0.433 0.000 2.557 298 M HA 0.309 4.789 4.480 0.000 0.000 0.259 298 M C 0.900 176.870 176.300 -0.550 0.000 1.086 298 M CA 1.010 55.823 55.300 -0.811 0.000 1.096 298 M CB -0.345 31.747 32.600 -0.847 0.000 1.424 298 M HN 0.084 nan 8.290 nan 0.000 0.488 299 Y N 1.668 121.947 120.300 -0.036 0.000 2.524 299 Y HA 0.318 4.868 4.550 0.000 0.000 0.266 299 Y C 1.116 177.054 175.900 0.064 0.000 1.180 299 Y CA -0.825 57.290 58.100 0.024 0.000 1.244 299 Y CB -0.200 38.266 38.460 0.010 0.000 1.125 299 Y HN 0.312 nan 8.280 nan 0.000 0.524 300 S N -0.711 115.107 115.700 0.196 0.000 2.601 300 S HA 0.261 4.731 4.470 0.000 0.000 0.271 300 S C 1.310 175.966 174.600 0.093 0.000 1.305 300 S CA -0.832 57.459 58.200 0.151 0.000 1.022 300 S CB 1.523 64.822 63.200 0.166 0.000 0.940 300 S HN 0.363 nan 8.310 nan 0.000 0.525 301 R N 0.529 121.008 120.500 -0.034 0.000 2.113 301 R HA -0.105 4.235 4.340 0.000 0.000 0.244 301 R C 1.957 178.153 176.300 -0.173 0.000 1.142 301 R CA 1.871 57.814 56.100 -0.262 0.000 0.953 301 R CB -0.944 29.139 30.300 -0.361 0.000 0.860 301 R HN 0.682 nan 8.270 nan 0.000 0.438 302 L N -0.681 120.494 121.223 -0.081 0.000 2.191 302 L HA -0.209 4.131 4.340 0.000 0.000 0.212 302 L C 2.150 178.971 176.870 -0.083 0.000 1.103 302 L CA 1.152 55.944 54.840 -0.081 0.000 0.769 302 L CB -0.424 41.563 42.059 -0.120 0.000 0.908 302 L HN 0.188 nan 8.230 nan 0.000 0.438 303 Y N 0.287 120.584 120.300 -0.005 0.000 2.153 303 Y HA -0.190 4.360 4.550 0.000 0.000 0.289 303 Y C 2.873 178.788 175.900 0.026 0.000 1.127 303 Y CA 1.781 59.879 58.100 -0.003 0.000 1.131 303 Y CB -0.642 37.795 38.460 -0.039 0.000 0.995 303 Y HN 0.038 nan 8.280 nan 0.000 0.505 304 T N -1.029 113.670 114.554 0.242 0.000 2.708 304 T HA -0.185 4.165 4.350 0.000 0.000 0.266 304 T C 1.231 176.135 174.700 0.340 0.000 1.037 304 T CA 2.037 64.299 62.100 0.269 0.000 1.146 304 T CB -0.321 68.749 68.868 0.337 0.000 0.865 304 T HN 0.339 nan 8.240 nan 0.000 0.435 305 H N -0.655 118.447 119.070 0.053 0.000 2.563 305 H HA 0.383 4.939 4.556 0.000 0.000 0.264 305 H C 1.710 177.082 175.328 0.074 0.000 0.957 305 H CA -0.089 55.984 56.048 0.042 0.000 1.173 305 H CB 0.057 29.857 29.762 0.064 0.000 1.420 305 H HN 0.222 nan 8.280 nan 0.000 0.551 306 V N -0.734 119.295 119.914 0.190 0.000 3.278 306 V HA -0.024 4.096 4.120 0.000 0.000 0.215 306 V C 2.014 178.171 176.094 0.105 0.000 1.287 306 V CA 0.016 62.447 62.300 0.219 0.000 1.302 306 V CB -0.107 31.785 31.823 0.115 0.000 1.228 306 V HN 0.096 nan 8.190 nan 0.000 0.523 307 L N 1.363 122.592 121.223 0.011 0.000 1.989 307 L HA -0.147 4.193 4.340 0.000 0.000 0.211 307 L C 2.187 179.058 176.870 0.003 0.000 1.071 307 L CA 2.081 56.914 54.840 -0.011 0.000 0.749 307 L CB -1.752 40.282 42.059 -0.042 0.000 0.890 307 L HN 0.425 nan 8.230 nan 0.000 0.431 308 N N -0.578 118.145 118.700 0.038 0.000 2.453 308 N HA -0.138 4.602 4.740 0.000 0.000 0.183 308 N C 1.789 177.217 175.510 -0.136 0.000 1.041 308 N CA 0.594 53.643 53.050 -0.002 0.000 0.900 308 N CB 0.058 38.565 38.487 0.034 0.000 0.961 308 N HN 0.448 nan 8.380 nan 0.000 0.443 309 Q N -0.622 119.029 119.800 -0.249 0.000 2.304 309 Q HA 0.120 4.460 4.340 0.000 0.000 0.204 309 Q C -0.138 175.349 176.000 -0.855 0.000 0.936 309 Q CA 0.751 56.226 55.803 -0.547 0.000 0.878 309 Q CB 0.180 28.484 28.738 -0.724 0.000 0.983 309 Q HN 0.388 nan 8.270 nan 0.000 0.516 310 Y N 0.229 120.186 120.300 -0.570 0.000 2.341 310 Y HA 0.213 4.763 4.550 0.000 0.000 0.338 310 Y C 0.394 175.738 175.900 -0.926 0.000 0.965 310 Y CA -1.032 56.431 58.100 -1.061 0.000 1.108 310 Y CB 0.795 38.533 38.460 -1.203 0.000 1.180 310 Y HN 0.038 nan 8.280 nan 0.000 0.458 311 Y N -0.674 119.376 120.300 -0.418 0.000 2.442 311 Y HA 0.100 4.650 4.550 0.000 0.000 0.250 311 Y C 1.353 177.162 175.900 -0.151 0.000 1.113 311 Y CA -0.879 57.098 58.100 -0.205 0.000 1.273 311 Y CB -0.336 38.074 38.460 -0.083 0.000 1.138 311 Y HN 0.529 nan 8.280 nan 0.000 0.522 312 F N 0.163 120.317 119.950 0.340 0.000 2.605 312 F HA 0.110 4.637 4.527 0.000 0.000 0.296 312 F C 0.071 175.922 175.800 0.085 0.000 1.146 312 F CA -0.814 57.291 58.000 0.175 0.000 1.478 312 F CB -1.342 37.724 39.000 0.109 0.000 1.107 312 F HN -0.173 nan 8.300 nan 0.000 0.600 313 V N 2.475 122.389 119.914 0.000 0.000 2.333 313 V HA 0.152 4.272 4.120 0.000 0.000 0.274 313 V C 0.977 177.095 176.094 0.041 0.000 1.028 313 V CA -0.308 62.013 62.300 0.034 0.000 0.851 313 V CB 1.032 32.809 31.823 -0.076 0.000 1.000 313 V HN 0.348 nan 8.190 nan 0.000 0.456 314 E N 4.300 124.540 120.200 0.068 0.000 2.400 314 E HA 0.059 4.409 4.350 0.000 0.000 0.195 314 E C 0.558 177.189 176.600 0.052 0.000 1.012 314 E CA 0.468 56.908 56.400 0.066 0.000 0.875 314 E CB 0.371 30.117 29.700 0.077 0.000 0.859 314 E HN 0.668 nan 8.360 nan 0.000 0.498 315 N N -0.727 117.999 118.700 0.043 0.000 2.431 315 N HA 0.302 5.042 4.740 0.000 0.000 0.275 315 N C -2.265 173.248 175.510 0.004 0.000 1.091 315 N CA -0.691 52.372 53.050 0.023 0.000 0.922 315 N CB 1.877 40.407 38.487 0.071 0.000 1.666 315 N HN 0.120 nan 8.380 nan 0.000 0.484 316 C N 3.826 123.091 119.300 -0.058 0.000 2.817 316 C HA 0.674 5.134 4.460 0.000 0.000 0.385 316 C C -1.421 173.508 174.990 -0.102 0.000 1.050 316 C CA -0.242 58.740 59.018 -0.060 0.000 1.245 316 C CB 0.057 27.751 27.740 -0.078 0.000 1.706 316 C HN 0.546 nan 8.230 nan 0.000 0.488 317 V N 5.412 125.299 119.914 -0.045 0.000 3.087 317 V HA 0.915 5.035 4.120 0.000 0.000 0.306 317 V C -0.167 175.886 176.094 -0.069 0.000 1.187 317 V CA 0.179 62.446 62.300 -0.056 0.000 0.999 317 V CB 2.265 34.078 31.823 -0.018 0.000 1.049 317 V HN 1.376 nan 8.190 nan 0.000 0.431 318 A N 5.013 127.756 122.820 -0.128 0.000 2.301 318 A HA 0.847 5.167 4.320 0.000 0.000 0.298 318 A C -0.756 176.637 177.584 -0.319 0.000 1.185 318 A CA -0.291 51.564 52.037 -0.304 0.000 0.830 318 A CB 0.275 19.126 19.000 -0.248 0.000 1.112 318 A HN 1.344 nan 8.150 nan 0.000 0.508 319 F N 0.487 120.185 119.950 -0.419 0.000 2.538 319 F HA 0.681 5.208 4.527 0.000 0.000 0.325 319 F C -0.272 175.107 175.800 -0.702 0.000 1.066 319 F CA -1.643 56.069 58.000 -0.479 0.000 0.946 319 F CB 1.717 40.477 39.000 -0.400 0.000 1.199 319 F HN 0.518 nan 8.300 nan 0.000 0.473 320 N N 1.200 119.719 118.700 -0.302 0.000 2.640 320 N HA 0.139 4.879 4.740 0.000 0.000 0.262 320 N C -1.679 173.740 175.510 -0.152 0.000 1.174 320 N CA -0.531 52.406 53.050 -0.189 0.000 0.791 320 N CB 0.322 38.782 38.487 -0.044 0.000 1.279 320 N HN 0.702 nan 8.380 nan 0.000 0.535 321 H N 1.237 120.371 119.070 0.106 0.000 2.723 321 H HA 0.157 4.713 4.556 0.000 0.000 0.294 321 H C -0.507 174.700 175.328 -0.202 0.000 1.079 321 H CA 0.037 56.054 56.048 -0.051 0.000 1.411 321 H CB 1.555 31.409 29.762 0.154 0.000 1.439 321 H HN 0.253 nan 8.280 nan 0.000 0.474 322 S N 4.367 119.863 115.700 -0.339 0.000 2.552 322 S HA 0.502 4.972 4.470 0.000 0.000 0.314 322 S C -1.046 173.245 174.600 -0.514 0.000 1.099 322 S CA -0.514 57.512 58.200 -0.289 0.000 1.070 322 S CB 0.295 63.420 63.200 -0.126 0.000 0.998 322 S HN 0.404 nan 8.310 nan 0.000 0.474 323 Y N 1.281 121.639 120.300 0.098 0.000 2.772 323 Y HA 0.375 4.925 4.550 0.000 0.000 0.324 323 Y C 2.081 178.015 175.900 0.056 0.000 1.169 323 Y CA -0.353 57.782 58.100 0.059 0.000 1.198 323 Y CB 0.181 38.656 38.460 0.024 0.000 1.402 323 Y HN 0.648 nan 8.280 nan 0.000 0.577 324 S N -0.120 115.728 115.700 0.247 0.000 2.370 324 S HA -0.193 4.277 4.470 0.000 0.000 0.226 324 S C 0.731 175.418 174.600 0.146 0.000 1.033 324 S CA 2.009 60.309 58.200 0.167 0.000 1.011 324 S CB -0.445 62.844 63.200 0.147 0.000 0.852 324 S HN 0.819 nan 8.310 nan 0.000 0.457 325 D N -0.730 119.758 120.400 0.146 0.000 2.520 325 D HA 0.432 5.072 4.640 0.000 0.000 0.223 325 D C 0.348 176.740 176.300 0.153 0.000 1.186 325 D CA 0.006 54.083 54.000 0.128 0.000 0.821 325 D CB 0.350 41.209 40.800 0.099 0.000 1.072 325 D HN 0.362 nan 8.370 nan 0.000 0.518 326 S N -1.875 113.948 115.700 0.205 0.000 2.683 326 S HA 0.734 5.204 4.470 0.000 0.000 0.269 326 S C -1.294 173.505 174.600 0.333 0.000 1.165 326 S CA -0.162 58.191 58.200 0.256 0.000 0.840 326 S CB 1.212 64.620 63.200 0.347 0.000 1.169 326 S HN 0.521 nan 8.310 nan 0.000 0.490 327 G N 0.185 109.196 108.800 0.351 0.000 2.559 327 G HA2 0.622 4.582 3.960 0.000 0.000 0.291 327 G HA3 0.622 4.582 3.960 0.000 0.000 0.291 327 G C -2.167 172.941 174.900 0.347 0.000 1.424 327 G CA -0.560 44.752 45.100 0.353 0.000 0.786 327 G HN 0.763 nan 8.290 nan 0.000 0.485 328 I N 0.105 120.897 120.570 0.370 0.000 2.533 328 I HA 0.516 4.686 4.170 0.000 0.000 0.290 328 I C -1.525 174.849 176.117 0.428 0.000 1.056 328 I CA -0.623 60.895 61.300 0.362 0.000 1.057 328 I CB 2.352 40.547 38.000 0.325 0.000 1.240 328 I HN 0.406 nan 8.210 nan 0.000 0.423 329 F N 4.549 124.611 119.950 0.187 0.000 2.529 329 F HA 0.875 5.402 4.527 0.000 0.000 0.320 329 F C 0.139 175.882 175.800 -0.095 0.000 1.118 329 F CA -0.021 57.987 58.000 0.013 0.000 0.915 329 F CB 1.949 40.864 39.000 -0.142 0.000 1.161 329 F HN 0.556 nan 8.300 nan 0.000 0.445 330 G N 4.794 112.928 108.800 -1.110 0.000 2.348 330 G HA2 0.433 4.393 3.960 0.000 0.000 0.296 330 G HA3 0.433 4.393 3.960 0.000 0.000 0.296 330 G C -2.111 171.957 174.900 -1.387 0.000 1.258 330 G CA -0.796 43.768 45.100 -0.893 0.000 0.868 330 G HN 0.641 nan 8.290 nan 0.000 0.488 331 I N 0.655 120.843 120.570 -0.636 0.000 2.545 331 I HA 0.560 4.730 4.170 0.000 0.000 0.292 331 I C -0.204 175.953 176.117 0.066 0.000 1.040 331 I CA -0.819 60.296 61.300 -0.308 0.000 1.068 331 I CB 2.282 40.210 38.000 -0.120 0.000 1.251 331 I HN 0.439 nan 8.210 nan 0.000 0.424 332 S N 6.454 122.253 115.700 0.166 0.000 2.475 332 S HA 0.712 5.182 4.470 0.000 0.000 0.298 332 S C -1.148 173.528 174.600 0.126 0.000 1.119 332 S CA -0.540 57.800 58.200 0.234 0.000 1.085 332 S CB 1.107 64.476 63.200 0.281 0.000 1.028 332 S HN 0.461 nan 8.310 nan 0.000 0.489 333 L N 3.845 125.150 121.223 0.136 0.000 2.464 333 L HA 0.629 4.969 4.340 0.000 0.000 0.266 333 L C -1.205 175.761 176.870 0.161 0.000 0.965 333 L CA -0.152 54.757 54.840 0.116 0.000 0.833 333 L CB 1.841 43.954 42.059 0.090 0.000 1.296 333 L HN 0.709 nan 8.230 nan 0.000 0.405 334 S N 3.809 119.591 115.700 0.136 0.000 2.473 334 S HA 0.842 5.312 4.470 0.000 0.000 0.307 334 S C -0.408 174.234 174.600 0.069 0.000 1.094 334 S CA -0.504 57.755 58.200 0.099 0.000 1.070 334 S CB 1.408 64.698 63.200 0.150 0.000 1.019 334 S HN 0.862 nan 8.310 nan 0.000 0.480 335 C N 1.838 121.165 119.300 0.045 0.000 3.323 335 C HA 0.680 5.140 4.460 0.000 0.000 0.324 335 C C -0.841 174.142 174.990 -0.013 0.000 1.428 335 C CA -1.193 57.873 59.018 0.080 0.000 1.368 335 C CB -0.181 27.656 27.740 0.161 0.000 1.731 335 C HN 0.649 nan 8.230 nan 0.000 0.455 336 I N 2.038 122.607 120.570 -0.001 0.000 2.634 336 I HA 0.227 4.397 4.170 0.000 0.000 0.284 336 I C -1.193 174.715 176.117 -0.349 0.000 1.124 336 I CA -2.074 59.151 61.300 -0.124 0.000 1.417 336 I CB 0.224 38.206 38.000 -0.030 0.000 1.396 336 I HN 0.536 nan 8.210 nan 0.000 0.571 337 P HA -0.205 nan 4.420 nan 0.000 0.217 337 P C 1.193 178.092 177.300 -0.669 0.000 1.148 337 P CA 1.425 63.816 63.100 -1.182 0.000 0.834 337 P CB 0.243 31.222 31.700 -1.203 0.000 0.783 338 Q N -0.900 118.650 119.800 -0.418 0.000 2.226 338 Q HA -0.030 4.310 4.340 0.000 0.000 0.204 338 Q C 2.107 177.891 176.000 -0.360 0.000 0.975 338 Q CA 1.710 57.323 55.803 -0.316 0.000 0.866 338 Q CB -1.245 27.359 28.738 -0.222 0.000 0.915 338 Q HN 0.227 nan 8.270 nan 0.000 0.440 339 A N -0.063 122.513 122.820 -0.407 0.000 2.178 339 A HA 0.296 4.616 4.320 0.000 0.000 0.211 339 A C 2.110 179.478 177.584 -0.361 0.000 1.157 339 A CA 0.790 52.504 52.037 -0.538 0.000 0.780 339 A CB -0.492 18.112 19.000 -0.660 0.000 0.828 339 A HN 0.301 nan 8.150 nan 0.000 0.476 340 A N 1.396 124.007 122.820 -0.348 0.000 1.915 340 A HA -0.170 4.150 4.320 0.000 0.000 0.220 340 A C 0.113 177.518 177.584 -0.299 0.000 1.198 340 A CA 2.243 54.043 52.037 -0.396 0.000 0.647 340 A CB -1.807 16.806 19.000 -0.645 0.000 0.825 340 A HN 0.440 nan 8.150 nan 0.000 0.456 341 P HA -0.149 nan 4.420 nan 0.000 0.222 341 P C 1.182 178.426 177.300 -0.094 0.000 1.142 341 P CA 1.423 64.435 63.100 -0.145 0.000 0.788 341 P CB -0.035 31.579 31.700 -0.144 0.000 0.767 342 Q N -2.055 117.664 119.800 -0.135 0.000 2.352 342 Q HA 0.206 4.546 4.340 0.000 0.000 0.212 342 Q C 2.019 177.986 176.000 -0.055 0.000 0.888 342 Q CA 0.257 55.997 55.803 -0.106 0.000 0.934 342 Q CB -0.160 28.467 28.738 -0.186 0.000 1.093 342 Q HN 0.123 nan 8.270 nan 0.000 0.523 343 A N 0.821 123.643 122.820 0.003 0.000 1.869 343 A HA -0.215 4.105 4.320 0.000 0.000 0.218 343 A C 2.229 179.849 177.584 0.060 0.000 1.203 343 A CA 1.908 53.992 52.037 0.079 0.000 0.638 343 A CB -0.997 18.157 19.000 0.256 0.000 0.831 343 A HN 0.196 nan 8.150 nan 0.000 0.450 344 V N -0.032 119.943 119.914 0.102 0.000 2.252 344 V HA -0.338 3.783 4.120 0.000 0.000 0.249 344 V C 2.577 178.648 176.094 -0.038 0.000 1.056 344 V CA 2.657 64.986 62.300 0.047 0.000 1.022 344 V CB -0.944 30.924 31.823 0.075 0.000 0.641 344 V HN 0.805 nan 8.190 nan 0.000 0.445 345 E N 0.056 120.233 120.200 -0.040 0.000 2.058 345 E HA -0.208 4.143 4.350 0.000 0.000 0.194 345 E C 2.110 178.601 176.600 -0.181 0.000 0.997 345 E CA 1.863 58.198 56.400 -0.108 0.000 0.801 345 E CB -0.166 29.529 29.700 -0.008 0.000 0.746 345 E HN 0.384 nan 8.360 nan 0.000 0.450 346 V N 1.016 120.852 119.914 -0.129 0.000 2.282 346 V HA -0.304 3.816 4.120 0.000 0.000 0.249 346 V C 2.374 178.389 176.094 -0.132 0.000 1.057 346 V CA 2.014 64.224 62.300 -0.151 0.000 1.032 346 V CB -0.473 31.213 31.823 -0.228 0.000 0.645 346 V HN 0.362 nan 8.190 nan 0.000 0.447 347 I N 0.255 120.757 120.570 -0.114 0.000 2.163 347 I HA -0.224 3.946 4.170 0.000 0.000 0.240 347 I C 2.714 178.727 176.117 -0.174 0.000 1.081 347 I CA 1.465 62.705 61.300 -0.100 0.000 1.353 347 I CB -0.663 37.309 38.000 -0.047 0.000 1.054 347 I HN 0.287 nan 8.210 nan 0.000 0.407 348 A N 0.180 122.846 122.820 -0.256 0.000 1.917 348 A HA -0.301 4.019 4.320 0.000 0.000 0.219 348 A C 2.251 179.502 177.584 -0.554 0.000 1.182 348 A CA 1.842 53.624 52.037 -0.425 0.000 0.633 348 A CB -0.715 17.898 19.000 -0.644 0.000 0.819 348 A HN 0.502 nan 8.150 nan 0.000 0.448 349 Q N -1.135 118.333 119.800 -0.553 0.000 2.050 349 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 349 Q C 2.351 178.322 176.000 -0.048 0.000 0.980 349 Q CA 1.532 57.175 55.803 -0.267 0.000 0.840 349 Q CB -0.221 28.459 28.738 -0.097 0.000 0.898 349 Q HN 0.633 nan 8.270 nan 0.000 0.424 350 Q N 0.050 119.811 119.800 -0.065 0.000 2.135 350 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 350 Q C 1.965 177.914 176.000 -0.084 0.000 0.981 350 Q CA 1.485 57.275 55.803 -0.021 0.000 0.856 350 Q CB -0.290 28.429 28.738 -0.032 0.000 0.902 350 Q HN 0.504 nan 8.270 nan 0.000 0.425 351 M N -1.189 118.271 119.600 -0.233 0.000 2.123 351 M HA -0.150 4.330 4.480 0.000 0.000 0.263 351 M C 2.090 178.255 176.300 -0.224 0.000 1.069 351 M CA 1.303 56.259 55.300 -0.573 0.000 1.133 351 M CB -0.504 31.509 32.600 -0.977 0.000 1.356 351 M HN 0.112 nan 8.290 nan 0.000 0.415 352 Y N 2.027 122.190 120.300 -0.229 0.000 2.128 352 Y HA -0.259 4.291 4.550 0.000 0.000 0.284 352 Y C 1.890 177.617 175.900 -0.288 0.000 1.154 352 Y CA 1.735 59.688 58.100 -0.246 0.000 1.149 352 Y CB -0.302 38.135 38.460 -0.038 0.000 0.976 352 Y HN 0.267 nan 8.280 nan 0.000 0.505 353 N N -0.283 118.449 118.700 0.054 0.000 2.609 353 N HA -0.099 4.641 4.740 0.000 0.000 0.190 353 N C 1.529 177.038 175.510 -0.000 0.000 1.157 353 N CA 1.353 54.422 53.050 0.032 0.000 0.918 353 N CB -0.559 38.020 38.487 0.154 0.000 0.978 353 N HN 0.635 nan 8.380 nan 0.000 0.448 354 T N -2.916 111.663 114.554 0.041 0.000 3.051 354 T HA 0.044 4.394 4.350 0.000 0.000 0.255 354 T C 1.316 176.154 174.700 0.229 0.000 1.085 354 T CA 0.298 62.505 62.100 0.179 0.000 1.109 354 T CB -0.174 68.895 68.868 0.335 0.000 0.921 354 T HN 0.295 nan 8.240 nan 0.000 0.488 355 F N -0.235 119.671 119.950 -0.073 0.000 2.665 355 F HA 0.750 5.277 4.527 0.000 0.000 0.328 355 F C 1.724 177.408 175.800 -0.194 0.000 0.848 355 F CA -0.316 57.626 58.000 -0.098 0.000 1.071 355 F CB -0.136 38.828 39.000 -0.060 0.000 0.906 355 F HN 0.094 nan 8.300 nan 0.000 0.654 356 A N 0.476 122.397 122.820 -1.499 0.000 2.278 356 A HA 0.232 4.552 4.320 0.000 0.000 0.212 356 A C 0.454 177.507 177.584 -0.885 0.000 1.213 356 A CA 0.242 51.519 52.037 -1.266 0.000 0.840 356 A CB -0.807 17.064 19.000 -1.881 0.000 0.866 356 A HN 0.341 nan 8.150 nan 0.000 0.489 357 N N 1.001 119.370 118.700 -0.552 0.000 2.621 357 N HA 0.096 4.836 4.740 0.000 0.000 0.237 357 N C 0.867 176.326 175.510 -0.085 0.000 0.997 357 N CA -0.194 52.749 53.050 -0.179 0.000 0.918 357 N CB 0.858 39.343 38.487 -0.003 0.000 1.122 357 N HN 0.452 nan 8.380 nan 0.000 0.510 358 K N 1.265 121.629 120.400 -0.060 0.000 2.293 358 K HA -0.135 4.185 4.320 0.000 0.000 0.204 358 K C -0.144 176.453 176.600 -0.005 0.000 1.045 358 K CA 1.324 57.594 56.287 -0.028 0.000 0.933 358 K CB 0.276 32.766 32.500 -0.017 0.000 0.736 358 K HN 0.325 nan 8.250 nan 0.000 0.463 359 D N 0.230 120.635 120.400 0.008 0.000 2.369 359 D HA 0.119 4.759 4.640 0.000 0.000 0.211 359 D C 0.730 177.048 176.300 0.029 0.000 1.077 359 D CA 0.321 54.332 54.000 0.018 0.000 0.842 359 D CB 0.500 41.313 40.800 0.021 0.000 0.947 359 D HN 0.206 nan 8.370 nan 0.000 0.509 360 L N 0.809 122.052 121.223 0.032 0.000 3.288 360 L HA 0.230 4.570 4.340 0.000 0.000 0.293 360 L C 0.319 177.218 176.870 0.047 0.000 1.294 360 L CA -0.429 54.446 54.840 0.060 0.000 1.006 360 L CB 0.799 42.914 42.059 0.093 0.000 1.407 360 L HN -0.294 nan 8.230 nan 0.000 0.592 361 R N 0.736 121.251 120.500 0.026 0.000 2.811 361 R HA 0.190 4.530 4.340 0.000 0.000 0.265 361 R C -0.302 176.023 176.300 0.042 0.000 1.026 361 R CA 0.255 56.369 56.100 0.023 0.000 1.142 361 R CB 0.293 30.602 30.300 0.015 0.000 1.027 361 R HN 0.138 nan 8.270 nan 0.000 0.465 362 L N 2.462 123.711 121.223 0.044 0.000 2.410 362 L HA 0.193 4.533 4.340 0.000 0.000 0.273 362 L C 0.814 177.706 176.870 0.036 0.000 1.144 362 L CA -0.263 54.605 54.840 0.047 0.000 0.863 362 L CB 0.596 42.684 42.059 0.048 0.000 1.140 362 L HN 0.759 nan 8.230 nan 0.000 0.463 363 T N -1.561 113.015 114.554 0.037 0.000 2.899 363 T HA 0.166 4.516 4.350 0.000 0.000 0.284 363 T C 1.030 175.742 174.700 0.020 0.000 1.004 363 T CA -0.844 61.272 62.100 0.027 0.000 1.043 363 T CB 1.556 70.441 68.868 0.029 0.000 1.013 363 T HN 0.537 nan 8.240 nan 0.000 0.518 364 E N 1.125 121.332 120.200 0.013 0.000 2.070 364 E HA -0.174 4.176 4.350 0.000 0.000 0.197 364 E C 1.732 178.335 176.600 0.006 0.000 1.004 364 E CA 1.661 58.066 56.400 0.007 0.000 0.805 364 E CB -0.248 29.453 29.700 0.002 0.000 0.744 364 E HN 0.712 nan 8.360 nan 0.000 0.451 365 D N 0.697 121.099 120.400 0.003 0.000 2.084 365 D HA -0.151 4.489 4.640 0.000 0.000 0.194 365 D C 1.915 178.219 176.300 0.007 0.000 0.990 365 D CA 0.923 54.921 54.000 -0.003 0.000 0.826 365 D CB -0.197 40.595 40.800 -0.013 0.000 0.971 365 D HN 0.328 nan 8.370 nan 0.000 0.453 366 E N 0.441 120.653 120.200 0.020 0.000 2.033 366 E HA -0.154 4.196 4.350 0.000 0.000 0.199 366 E C 2.387 179.006 176.600 0.032 0.000 1.011 366 E CA 0.935 57.355 56.400 0.034 0.000 0.815 366 E CB -0.052 29.673 29.700 0.042 0.000 0.755 366 E HN 0.056 nan 8.360 nan 0.000 0.451 367 V N 0.851 120.781 119.914 0.027 0.000 2.343 367 V HA -0.264 3.856 4.120 0.000 0.000 0.247 367 V C 2.464 178.569 176.094 0.019 0.000 1.051 367 V CA 1.920 64.234 62.300 0.024 0.000 1.036 367 V CB -0.497 31.338 31.823 0.019 0.000 0.654 367 V HN 0.274 nan 8.190 nan 0.000 0.451 368 S N -0.374 115.333 115.700 0.012 0.000 2.368 368 S HA -0.266 4.204 4.470 0.000 0.000 0.225 368 S C 2.233 176.839 174.600 0.010 0.000 1.030 368 S CA 2.056 60.260 58.200 0.006 0.000 0.999 368 S CB -0.302 62.898 63.200 -0.001 0.000 0.844 368 S HN 0.580 nan 8.310 nan 0.000 0.459 369 R N 0.426 120.935 120.500 0.014 0.000 2.066 369 R HA 0.018 4.358 4.340 0.000 0.000 0.232 369 R C 2.418 178.739 176.300 0.035 0.000 1.131 369 R CA 1.369 57.482 56.100 0.022 0.000 0.955 369 R CB -0.752 29.563 30.300 0.025 0.000 0.851 369 R HN 0.443 nan 8.270 nan 0.000 0.432 370 A N 1.190 124.034 122.820 0.041 0.000 1.940 370 A HA -0.186 4.134 4.320 0.000 0.000 0.219 370 A C 2.005 179.615 177.584 0.042 0.000 1.176 370 A CA 1.679 53.746 52.037 0.049 0.000 0.631 370 A CB -0.349 18.682 19.000 0.052 0.000 0.814 370 A HN 0.368 nan 8.150 nan 0.000 0.446 371 K N -0.304 120.115 120.400 0.032 0.000 2.002 371 K HA -0.128 4.192 4.320 0.000 0.000 0.209 371 K C 1.811 178.424 176.600 0.021 0.000 1.048 371 K CA 1.477 57.779 56.287 0.025 0.000 0.930 371 K CB -0.222 32.285 32.500 0.012 0.000 0.714 371 K HN 0.402 nan 8.250 nan 0.000 0.438 372 N N 1.085 119.796 118.700 0.018 0.000 2.166 372 N HA -0.157 4.583 4.740 0.000 0.000 0.186 372 N C 1.679 177.204 175.510 0.024 0.000 1.019 372 N CA 1.201 54.261 53.050 0.016 0.000 0.856 372 N CB -0.043 38.451 38.487 0.012 0.000 0.993 372 N HN 0.337 nan 8.380 nan 0.000 0.426 373 Q N -0.056 119.764 119.800 0.033 0.000 2.230 373 Q HA -0.034 4.306 4.340 0.000 0.000 0.202 373 Q C 1.914 177.939 176.000 0.041 0.000 0.963 373 Q CA 0.464 56.291 55.803 0.040 0.000 0.866 373 Q CB 0.006 28.774 28.738 0.050 0.000 0.931 373 Q HN 0.222 nan 8.270 nan 0.000 0.452 374 L N 1.195 122.444 121.223 0.044 0.000 2.023 374 L HA -0.133 4.208 4.340 0.000 0.000 0.205 374 L C 1.921 178.817 176.870 0.045 0.000 1.073 374 L CA 1.808 56.679 54.840 0.051 0.000 0.745 374 L CB -0.260 41.837 42.059 0.064 0.000 0.900 374 L HN -0.075 nan 8.230 nan 0.000 0.435 375 K N -0.755 119.665 120.400 0.032 0.000 2.044 375 K HA -0.214 4.106 4.320 0.000 0.000 0.210 375 K C 2.338 178.951 176.600 0.022 0.000 1.049 375 K CA 1.746 58.045 56.287 0.020 0.000 0.927 375 K CB -0.554 31.949 32.500 0.004 0.000 0.713 375 K HN 0.403 nan 8.250 nan 0.000 0.443 376 S N 0.888 116.602 115.700 0.023 0.000 2.353 376 S HA -0.181 4.290 4.470 0.000 0.000 0.222 376 S C 2.136 176.752 174.600 0.027 0.000 1.035 376 S CA 2.131 60.345 58.200 0.023 0.000 1.025 376 S CB -0.296 62.919 63.200 0.025 0.000 0.902 376 S HN 0.488 nan 8.310 nan 0.000 0.440 377 S N 1.109 116.828 115.700 0.031 0.000 2.402 377 S HA 0.045 4.515 4.470 0.000 0.000 0.229 377 S C 1.917 176.536 174.600 0.032 0.000 1.021 377 S CA 0.961 59.180 58.200 0.032 0.000 0.974 377 S CB -0.705 62.515 63.200 0.034 0.000 0.800 377 S HN 0.514 nan 8.310 nan 0.000 0.484 378 L N 0.753 121.998 121.223 0.036 0.000 1.973 378 L HA -0.014 4.326 4.340 0.000 0.000 0.208 378 L C 2.752 179.640 176.870 0.029 0.000 1.073 378 L CA 1.381 56.243 54.840 0.037 0.000 0.746 378 L CB -0.711 41.377 42.059 0.049 0.000 0.891 378 L HN 0.295 nan 8.230 nan 0.000 0.433 379 L N -0.910 120.328 121.223 0.025 0.000 2.042 379 L HA -0.274 4.066 4.340 0.000 0.000 0.210 379 L C 2.688 179.571 176.870 0.021 0.000 1.076 379 L CA 1.488 56.340 54.840 0.020 0.000 0.749 379 L CB -0.395 41.673 42.059 0.014 0.000 0.893 379 L HN 0.347 nan 8.230 nan 0.000 0.432 380 M N -1.035 118.579 119.600 0.023 0.000 2.229 380 M HA -0.199 4.281 4.480 0.000 0.000 0.264 380 M C 2.019 178.336 176.300 0.027 0.000 1.063 380 M CA 1.454 56.769 55.300 0.024 0.000 1.114 380 M CB -0.488 32.127 32.600 0.024 0.000 1.387 380 M HN 0.324 nan 8.290 nan 0.000 0.420 381 N N 0.517 119.233 118.700 0.027 0.000 2.216 381 N HA -0.096 4.644 4.740 0.000 0.000 0.183 381 N C 1.299 176.827 175.510 0.030 0.000 1.017 381 N CA 0.938 54.005 53.050 0.028 0.000 0.861 381 N CB 0.146 38.649 38.487 0.027 0.000 0.986 381 N HN 0.179 nan 8.380 nan 0.000 0.428 382 L N 1.996 123.235 121.223 0.027 0.000 2.633 382 L HA -0.005 4.335 4.340 0.000 0.000 0.235 382 L C 1.690 178.577 176.870 0.027 0.000 1.163 382 L CA 1.047 55.902 54.840 0.025 0.000 0.859 382 L CB -0.692 41.379 42.059 0.020 0.000 0.973 382 L HN 0.124 nan 8.230 nan 0.000 0.451 383 E N -1.657 118.562 120.200 0.030 0.000 2.285 383 E HA -0.050 4.300 4.350 0.000 0.000 0.194 383 E C 0.877 177.502 176.600 0.042 0.000 0.997 383 E CA 0.122 56.541 56.400 0.032 0.000 0.845 383 E CB 0.212 29.932 29.700 0.034 0.000 0.782 383 E HN 0.290 nan 8.360 nan 0.000 0.491 384 S N 0.356 116.086 115.700 0.050 0.000 2.523 384 S HA 0.086 4.556 4.470 0.000 0.000 0.275 384 S C 0.836 175.477 174.600 0.069 0.000 1.281 384 S CA -0.433 57.809 58.200 0.070 0.000 1.050 384 S CB 0.970 64.211 63.200 0.068 0.000 0.937 384 S HN 0.041 nan 8.310 nan 0.000 0.492 385 K N 3.090 123.541 120.400 0.086 0.000 2.057 385 K HA -0.069 4.251 4.320 0.000 0.000 0.207 385 K C 1.620 178.280 176.600 0.100 0.000 1.049 385 K CA 1.000 57.330 56.287 0.072 0.000 0.931 385 K CB -0.243 32.290 32.500 0.054 0.000 0.714 385 K HN 0.487 nan 8.250 nan 0.000 0.440 386 L N 0.768 122.067 121.223 0.126 0.000 2.079 386 L HA -0.170 4.170 4.340 0.000 0.000 0.210 386 L C 2.170 179.094 176.870 0.089 0.000 1.081 386 L CA 1.428 56.335 54.840 0.112 0.000 0.752 386 L CB -0.656 41.461 42.059 0.097 0.000 0.896 386 L HN -0.028 nan 8.230 nan 0.000 0.433 387 V N -0.883 119.073 119.914 0.070 0.000 2.379 387 V HA -0.237 3.883 4.120 0.000 0.000 0.245 387 V C 2.501 178.619 176.094 0.041 0.000 1.044 387 V CA 1.513 63.844 62.300 0.052 0.000 1.036 387 V CB -0.386 31.462 31.823 0.042 0.000 0.664 387 V HN 0.515 nan 8.190 nan 0.000 0.453 388 E N 0.060 120.286 120.200 0.043 0.000 2.077 388 E HA -0.275 4.075 4.350 0.000 0.000 0.193 388 E C 2.197 178.813 176.600 0.027 0.000 0.989 388 E CA 1.633 58.051 56.400 0.030 0.000 0.800 388 E CB -0.118 29.603 29.700 0.036 0.000 0.746 388 E HN 0.460 nan 8.360 nan 0.000 0.452 389 L N 1.591 122.848 121.223 0.057 0.000 1.994 389 L HA -0.206 4.134 4.340 0.000 0.000 0.208 389 L C 2.394 179.267 176.870 0.006 0.000 1.071 389 L CA 2.434 57.314 54.840 0.067 0.000 0.745 389 L CB -0.571 41.567 42.059 0.132 0.000 0.892 389 L HN 0.209 nan 8.230 nan 0.000 0.431 390 E N -0.877 119.362 120.200 0.065 0.000 2.077 390 E HA -0.313 4.037 4.350 0.000 0.000 0.193 390 E C 1.882 178.428 176.600 -0.090 0.000 0.989 390 E CA 1.527 57.960 56.400 0.054 0.000 0.800 390 E CB -0.208 29.569 29.700 0.128 0.000 0.746 390 E HN 0.722 nan 8.360 nan 0.000 0.452 391 D N 0.010 120.378 120.400 -0.052 0.000 2.117 391 D HA -0.225 4.415 4.640 0.000 0.000 0.197 391 D C 2.185 178.404 176.300 -0.134 0.000 0.987 391 D CA 1.677 55.635 54.000 -0.071 0.000 0.829 391 D CB -0.143 40.636 40.800 -0.035 0.000 0.961 391 D HN 0.284 nan 8.370 nan 0.000 0.460 392 M N -0.422 119.094 119.600 -0.139 0.000 2.099 392 M HA -0.016 4.464 4.480 0.000 0.000 0.262 392 M C 2.171 178.321 176.300 -0.249 0.000 1.067 392 M CA 2.147 57.356 55.300 -0.152 0.000 1.124 392 M CB -0.436 32.136 32.600 -0.047 0.000 1.353 392 M HN 0.119 nan 8.290 nan 0.000 0.410 393 G N 0.591 109.093 108.800 -0.496 0.000 2.446 393 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 393 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 393 G C 1.558 176.112 174.900 -0.575 0.000 1.168 393 G CA 0.963 45.506 45.100 -0.929 0.000 0.771 393 G HN 0.509 nan 8.290 nan 0.000 0.551 394 R N -0.178 120.074 120.500 -0.413 0.000 2.092 394 R HA 0.017 4.357 4.340 0.000 0.000 0.231 394 R C 2.786 178.962 176.300 -0.208 0.000 1.119 394 R CA 1.141 57.129 56.100 -0.186 0.000 0.970 394 R CB -0.283 29.966 30.300 -0.084 0.000 0.864 394 R HN 0.436 nan 8.270 nan 0.000 0.440 395 Q N 0.171 119.825 119.800 -0.243 0.000 2.046 395 Q HA -0.110 4.230 4.340 0.000 0.000 0.200 395 Q C 2.240 177.977 176.000 -0.438 0.000 0.975 395 Q CA 1.439 57.017 55.803 -0.376 0.000 0.836 395 Q CB 0.045 28.651 28.738 -0.220 0.000 0.896 395 Q HN 0.162 nan 8.270 nan 0.000 0.428 396 V N 0.960 120.744 119.914 -0.216 0.000 2.343 396 V HA -0.250 3.870 4.120 0.000 0.000 0.247 396 V C 2.203 178.241 176.094 -0.094 0.000 1.051 396 V CA 1.295 63.542 62.300 -0.088 0.000 1.036 396 V CB -0.486 31.356 31.823 0.032 0.000 0.654 396 V HN 0.299 nan 8.190 nan 0.000 0.451 397 L N -0.797 120.366 121.223 -0.099 0.000 2.042 397 L HA -0.215 4.125 4.340 0.000 0.000 0.210 397 L C 2.304 179.138 176.870 -0.060 0.000 1.076 397 L CA 2.255 57.070 54.840 -0.041 0.000 0.749 397 L CB -0.507 41.551 42.059 -0.001 0.000 0.893 397 L HN 0.286 nan 8.230 nan 0.000 0.432 398 M N -1.411 118.098 119.600 -0.152 0.000 2.160 398 M HA -0.142 4.338 4.480 0.000 0.000 0.264 398 M C 0.912 177.168 176.300 -0.073 0.000 1.073 398 M CA 1.887 57.114 55.300 -0.122 0.000 1.142 398 M CB -0.043 32.469 32.600 -0.146 0.000 1.358 398 M HN 0.597 nan 8.290 nan 0.000 0.422 399 H N -2.854 116.233 119.070 0.028 0.000 2.750 399 H HA 0.498 5.054 4.556 0.000 0.000 0.252 399 H C 0.618 175.969 175.328 0.037 0.000 1.176 399 H CA 0.037 56.102 56.048 0.028 0.000 0.987 399 H CB -0.560 29.213 29.762 0.019 0.000 1.810 399 H HN 0.439 nan 8.280 nan 0.000 0.630 400 G N 1.819 110.644 108.800 0.042 0.000 2.341 400 G HA2 -0.344 3.616 3.960 0.000 0.000 0.292 400 G HA3 -0.344 3.616 3.960 0.000 0.000 0.292 400 G C 0.020 175.013 174.900 0.155 0.000 1.021 400 G CA 0.591 45.744 45.100 0.089 0.000 0.905 400 G HN 0.917 nan 8.290 nan 0.000 0.508 401 R N -2.241 118.357 120.500 0.162 0.000 2.709 401 R HA 0.689 5.029 4.340 0.000 0.000 0.270 401 R C -1.216 175.090 176.300 0.010 0.000 1.038 401 R CA -1.227 54.985 56.100 0.187 0.000 0.872 401 R CB 1.116 31.529 30.300 0.188 0.000 1.259 401 R HN 0.133 nan 8.270 nan 0.000 0.473 402 K N 2.840 123.051 120.400 -0.315 0.000 2.425 402 K HA 0.326 4.646 4.320 0.000 0.000 0.259 402 K C -0.620 175.773 176.600 -0.345 0.000 0.978 402 K CA -0.732 55.227 56.287 -0.547 0.000 0.883 402 K CB 1.303 32.990 32.500 -1.356 0.000 1.110 402 K HN 0.694 nan 8.250 nan 0.000 0.436 403 I N 7.061 127.560 120.570 -0.118 0.000 2.668 403 I HA 0.066 4.236 4.170 0.000 0.000 0.285 403 I C -1.878 174.184 176.117 -0.092 0.000 1.168 403 I CA -1.432 59.834 61.300 -0.057 0.000 1.424 403 I CB 0.799 38.812 38.000 0.022 0.000 1.377 403 I HN 0.588 nan 8.210 nan 0.000 0.560 404 P HA 0.033 nan 4.420 nan 0.000 0.274 404 P C 0.874 178.154 177.300 -0.034 0.000 1.231 404 P CA -0.315 62.749 63.100 -0.060 0.000 0.790 404 P CB 1.338 33.020 31.700 -0.030 0.000 0.951 405 V N 2.665 122.562 119.914 -0.028 0.000 2.252 405 V HA -0.313 3.807 4.120 0.000 0.000 0.249 405 V C 2.378 178.454 176.094 -0.030 0.000 1.056 405 V CA 2.379 64.667 62.300 -0.019 0.000 1.022 405 V CB -1.581 30.234 31.823 -0.012 0.000 0.641 405 V HN 0.605 nan 8.190 nan 0.000 0.445 406 N N -0.254 118.428 118.700 -0.028 0.000 2.049 406 N HA -0.318 4.422 4.740 0.000 0.000 0.198 406 N C 1.994 177.470 175.510 -0.058 0.000 1.030 406 N CA 1.833 54.861 53.050 -0.036 0.000 0.870 406 N CB -0.230 38.242 38.487 -0.025 0.000 1.045 406 N HN 0.640 nan 8.380 nan 0.000 0.434 407 E N 0.868 121.037 120.200 -0.052 0.000 2.110 407 E HA -0.217 4.133 4.350 0.000 0.000 0.193 407 E C 2.112 178.631 176.600 -0.135 0.000 0.988 407 E CA 0.838 57.196 56.400 -0.069 0.000 0.804 407 E CB -0.001 29.677 29.700 -0.036 0.000 0.745 407 E HN 0.335 nan 8.360 nan 0.000 0.458 408 M N 0.342 119.873 119.600 -0.115 0.000 2.086 408 M HA -0.162 4.318 4.480 0.000 0.000 0.261 408 M C 2.068 178.176 176.300 -0.319 0.000 1.067 408 M CA 1.493 56.670 55.300 -0.204 0.000 1.116 408 M CB -0.052 32.544 32.600 -0.007 0.000 1.348 408 M HN 0.168 nan 8.290 nan 0.000 0.407 409 I N -0.499 119.971 120.570 -0.167 0.000 2.142 409 I HA -0.301 3.869 4.170 0.000 0.000 0.240 409 I C 2.382 178.398 176.117 -0.168 0.000 1.078 409 I CA 1.379 62.596 61.300 -0.140 0.000 1.343 409 I CB -0.512 37.443 38.000 -0.076 0.000 1.046 409 I HN 0.307 nan 8.210 nan 0.000 0.405 410 S N 0.623 116.234 115.700 -0.150 0.000 2.365 410 S HA -0.245 4.225 4.470 0.000 0.000 0.225 410 S C 1.932 176.425 174.600 -0.179 0.000 1.039 410 S CA 1.536 59.656 58.200 -0.132 0.000 1.033 410 S CB -0.278 62.861 63.200 -0.101 0.000 0.887 410 S HN 0.362 nan 8.310 nan 0.000 0.447 411 K N 0.449 120.675 120.400 -0.290 0.000 2.209 411 K HA 0.021 4.341 4.320 0.000 0.000 0.204 411 K C 1.877 178.280 176.600 -0.328 0.000 1.048 411 K CA 1.002 57.082 56.287 -0.346 0.000 0.940 411 K CB -0.237 31.908 32.500 -0.590 0.000 0.729 411 K HN 0.386 nan 8.250 nan 0.000 0.451 412 I N 0.775 121.132 120.570 -0.356 0.000 2.333 412 I HA -0.189 3.981 4.170 0.000 0.000 0.246 412 I C 1.863 177.923 176.117 -0.095 0.000 1.106 412 I CA 1.099 62.288 61.300 -0.186 0.000 1.411 412 I CB -0.126 37.790 38.000 -0.140 0.000 1.082 412 I HN 0.162 nan 8.210 nan 0.000 0.420 413 E N 0.777 120.918 120.200 -0.097 0.000 2.204 413 E HA -0.200 4.150 4.350 0.000 0.000 0.194 413 E C 0.992 177.563 176.600 -0.049 0.000 0.989 413 E CA 0.895 57.259 56.400 -0.060 0.000 0.824 413 E CB -0.048 29.618 29.700 -0.056 0.000 0.756 413 E HN 0.439 nan 8.360 nan 0.000 0.477 414 D N 0.413 120.776 120.400 -0.060 0.000 2.349 414 D HA 0.024 4.664 4.640 0.000 0.000 0.224 414 D C 0.336 176.619 176.300 -0.029 0.000 1.029 414 D CA 0.333 54.307 54.000 -0.043 0.000 0.879 414 D CB 0.087 40.858 40.800 -0.047 0.000 0.906 414 D HN 0.131 nan 8.370 nan 0.000 0.528 415 L N 0.879 122.086 121.223 -0.026 0.000 2.416 415 L HA 0.145 4.485 4.340 0.000 0.000 0.272 415 L C 0.629 177.495 176.870 -0.007 0.000 1.161 415 L CA 0.354 55.188 54.840 -0.010 0.000 0.845 415 L CB 0.574 42.634 42.059 0.002 0.000 1.119 415 L HN -0.344 nan 8.230 nan 0.000 0.464 416 K N 3.318 123.716 120.400 -0.004 0.000 2.328 416 K HA 0.360 4.680 4.320 0.000 0.000 0.246 416 K C -1.867 174.734 176.600 0.000 0.000 0.955 416 K CA -1.610 54.675 56.287 -0.003 0.000 0.817 416 K CB 1.758 34.255 32.500 -0.005 0.000 1.208 416 K HN 0.089 nan 8.250 nan 0.000 0.432 417 P HA -0.274 nan 4.420 nan 0.000 0.218 417 P C 0.240 177.544 177.300 0.006 0.000 1.154 417 P CA 1.497 64.602 63.100 0.009 0.000 0.872 417 P CB 0.214 31.921 31.700 0.011 0.000 0.790 418 D N -1.017 119.385 120.400 0.002 0.000 2.144 418 D HA -0.151 4.489 4.640 0.000 0.000 0.199 418 D C 1.505 177.798 176.300 -0.011 0.000 0.984 418 D CA 1.030 55.030 54.000 -0.001 0.000 0.834 418 D CB -0.643 40.156 40.800 -0.003 0.000 0.955 418 D HN 0.248 nan 8.370 nan 0.000 0.465 419 D N 0.705 121.097 120.400 -0.013 0.000 2.104 419 D HA -0.133 4.507 4.640 0.000 0.000 0.194 419 D C 2.200 178.476 176.300 -0.040 0.000 0.994 419 D CA 0.548 54.535 54.000 -0.022 0.000 0.830 419 D CB -0.070 40.723 40.800 -0.011 0.000 0.959 419 D HN 0.220 nan 8.370 nan 0.000 0.452 420 I N 1.113 121.667 120.570 -0.027 0.000 2.315 420 I HA -0.155 4.015 4.170 0.000 0.000 0.248 420 I C 2.389 178.478 176.117 -0.047 0.000 1.117 420 I CA 0.846 62.122 61.300 -0.039 0.000 1.404 420 I CB -1.255 36.741 38.000 -0.006 0.000 1.071 420 I HN -0.130 nan 8.210 nan 0.000 0.419 421 S N 0.420 116.113 115.700 -0.013 0.000 2.368 421 S HA -0.141 4.329 4.470 0.000 0.000 0.224 421 S C 2.125 176.699 174.600 -0.043 0.000 1.029 421 S CA 0.932 59.144 58.200 0.018 0.000 0.988 421 S CB -0.247 62.981 63.200 0.047 0.000 0.838 421 S HN 0.379 nan 8.310 nan 0.000 0.462 422 R N 0.909 121.371 120.500 -0.064 0.000 2.081 422 R HA -0.075 4.265 4.340 0.000 0.000 0.235 422 R C 1.996 178.183 176.300 -0.188 0.000 1.131 422 R CA 1.359 57.398 56.100 -0.102 0.000 0.960 422 R CB -0.341 29.916 30.300 -0.072 0.000 0.856 422 R HN 0.269 nan 8.270 nan 0.000 0.436 423 V N 0.815 120.608 119.914 -0.203 0.000 2.453 423 V HA -0.151 3.969 4.120 0.000 0.000 0.247 423 V C 2.455 178.278 176.094 -0.452 0.000 1.048 423 V CA 1.680 63.797 62.300 -0.305 0.000 1.049 423 V CB -0.553 31.100 31.823 -0.283 0.000 0.672 423 V HN 0.495 nan 8.190 nan 0.000 0.457 424 A N 0.048 122.639 122.820 -0.382 0.000 1.908 424 A HA -0.299 4.021 4.320 0.000 0.000 0.218 424 A C 2.278 179.446 177.584 -0.693 0.000 1.181 424 A CA 2.169 53.944 52.037 -0.437 0.000 0.627 424 A CB -0.512 18.470 19.000 -0.029 0.000 0.818 424 A HN 0.645 nan 8.150 nan 0.000 0.445 425 E N -0.714 119.028 120.200 -0.764 0.000 2.051 425 E HA -0.240 4.110 4.350 0.000 0.000 0.192 425 E C 2.050 178.225 176.600 -0.709 0.000 0.991 425 E CA 1.484 57.203 56.400 -1.134 0.000 0.799 425 E CB -0.254 29.100 29.700 -0.575 0.000 0.748 425 E HN 0.630 nan 8.360 nan 0.000 0.449 426 M N 0.459 119.763 119.600 -0.494 0.000 2.080 426 M HA -0.199 4.281 4.480 0.000 0.000 0.260 426 M C 1.812 177.843 176.300 -0.448 0.000 1.068 426 M CA 1.559 56.627 55.300 -0.387 0.000 1.109 426 M CB -0.074 32.337 32.600 -0.315 0.000 1.342 426 M HN 0.203 nan 8.290 nan 0.000 0.405 427 I N 0.197 120.405 120.570 -0.603 0.000 2.133 427 I HA -0.240 3.930 4.170 0.000 0.000 0.238 427 I C 2.243 177.956 176.117 -0.674 0.000 1.074 427 I CA 1.688 62.591 61.300 -0.663 0.000 1.342 427 I CB -1.800 35.610 38.000 -0.983 0.000 1.053 427 I HN 0.255 nan 8.210 nan 0.000 0.404 428 F N 1.044 120.620 119.950 -0.622 0.000 2.451 428 F HA -0.092 4.435 4.527 0.000 0.000 0.299 428 F C 2.549 177.887 175.800 -0.770 0.000 1.101 428 F CA 0.873 58.383 58.000 -0.815 0.000 1.436 428 F CB -1.542 37.186 39.000 -0.453 0.000 1.074 428 F HN 0.031 nan 8.300 nan 0.000 0.553 429 T N -1.212 113.098 114.554 -0.406 0.000 3.100 429 T HA 0.236 4.586 4.350 0.000 0.000 0.253 429 T C 1.610 176.197 174.700 -0.188 0.000 1.118 429 T CA 0.862 62.822 62.100 -0.232 0.000 1.058 429 T CB -0.465 68.281 68.868 -0.204 0.000 0.953 429 T HN 0.450 nan 8.240 nan 0.000 0.515 430 G N 2.280 110.924 108.800 -0.259 0.000 2.160 430 G HA2 -0.216 3.744 3.960 0.000 0.000 0.244 430 G HA3 -0.216 3.744 3.960 0.000 0.000 0.244 430 G C 0.302 175.146 174.900 -0.093 0.000 1.022 430 G CA -0.156 44.884 45.100 -0.101 0.000 0.741 430 G HN 0.452 nan 8.290 nan 0.000 0.508 431 N N 0.075 118.684 118.700 -0.152 0.000 2.546 431 N HA 0.297 5.037 4.740 0.000 0.000 0.286 431 N C 0.211 175.643 175.510 -0.130 0.000 1.259 431 N CA 0.102 53.081 53.050 -0.118 0.000 0.939 431 N CB 0.920 39.335 38.487 -0.121 0.000 1.243 431 N HN 0.246 nan 8.380 nan 0.000 0.511 432 V N 1.286 121.116 119.914 -0.139 0.000 2.539 432 V HA 0.311 4.431 4.120 0.000 0.000 0.292 432 V C 0.083 176.136 176.094 -0.070 0.000 1.045 432 V CA -0.643 61.574 62.300 -0.138 0.000 0.945 432 V CB 1.654 33.361 31.823 -0.194 0.000 0.993 432 V HN 0.209 nan 8.190 nan 0.000 0.464 433 N N 4.083 122.763 118.700 -0.033 0.000 2.804 433 N HA 0.339 5.079 4.740 0.000 0.000 0.251 433 N C -0.834 174.698 175.510 0.037 0.000 1.250 433 N CA -0.395 52.659 53.050 0.008 0.000 0.820 433 N CB 0.892 39.387 38.487 0.013 0.000 1.156 433 N HN 0.572 nan 8.380 nan 0.000 0.512 434 N N 0.333 119.059 118.700 0.043 0.000 2.458 434 N HA 0.256 4.996 4.740 0.000 0.000 0.271 434 N C 1.324 176.879 175.510 0.076 0.000 1.210 434 N CA -0.387 52.706 53.050 0.073 0.000 0.978 434 N CB 1.061 39.600 38.487 0.086 0.000 1.206 434 N HN 0.332 nan 8.380 nan 0.000 0.536 435 A N 0.786 123.653 122.820 0.080 0.000 1.958 435 A HA -0.158 4.162 4.320 0.000 0.000 0.221 435 A C 1.785 179.416 177.584 0.078 0.000 1.178 435 A CA 2.285 54.364 52.037 0.072 0.000 0.642 435 A CB -1.173 17.870 19.000 0.071 0.000 0.816 435 A HN 0.721 nan 8.150 nan 0.000 0.453 436 G N -1.342 107.518 108.800 0.099 0.000 2.848 436 G HA2 0.110 4.070 3.960 0.000 0.000 0.208 436 G HA3 0.110 4.070 3.960 0.000 0.000 0.208 436 G C 0.555 175.520 174.900 0.109 0.000 1.152 436 G CA 0.688 45.853 45.100 0.110 0.000 0.789 436 G HN 0.807 nan 8.290 nan 0.000 0.531 437 N N -0.339 118.417 118.700 0.094 0.000 2.642 437 N HA -0.102 4.638 4.740 0.000 0.000 0.269 437 N C 0.664 176.237 175.510 0.105 0.000 1.073 437 N CA 0.746 53.845 53.050 0.082 0.000 0.748 437 N CB -1.185 37.342 38.487 0.066 0.000 0.894 437 N HN 0.417 nan 8.380 nan 0.000 0.548 438 G N 1.466 110.346 108.800 0.133 0.000 2.569 438 G HA2 0.339 4.299 3.960 0.000 0.000 0.249 438 G HA3 0.339 4.299 3.960 0.000 0.000 0.249 438 G C 0.211 175.221 174.900 0.183 0.000 1.216 438 G CA -0.578 44.646 45.100 0.206 0.000 0.845 438 G HN 0.379 nan 8.290 nan 0.000 0.568 439 K N 0.124 120.669 120.400 0.241 0.000 2.187 439 K HA 0.200 4.520 4.320 0.000 0.000 0.247 439 K C 1.167 177.907 176.600 0.233 0.000 1.019 439 K CA 0.017 56.418 56.287 0.189 0.000 0.893 439 K CB 0.663 33.252 32.500 0.149 0.000 1.025 439 K HN 0.477 nan 8.250 nan 0.000 0.500 440 G N 0.504 109.410 108.800 0.177 0.000 3.523 440 G HA2 -0.003 3.957 3.960 0.000 0.000 0.270 440 G HA3 -0.003 3.957 3.960 0.000 0.000 0.270 440 G C 0.420 175.498 174.900 0.297 0.000 1.134 440 G CA -0.212 44.998 45.100 0.183 0.000 0.825 440 G HN 0.377 nan 8.290 nan 0.000 0.534 441 R N 0.665 121.350 120.500 0.308 0.000 2.490 441 R HA 0.557 4.897 4.340 0.000 0.000 0.280 441 R C 0.490 176.957 176.300 0.279 0.000 1.077 441 R CA -0.284 55.969 56.100 0.255 0.000 1.065 441 R CB 0.630 31.004 30.300 0.125 0.000 1.003 441 R HN 0.098 nan 8.270 nan 0.000 0.470 442 A N 2.522 125.403 122.820 0.101 0.000 2.346 442 A HA 0.281 4.601 4.320 0.000 0.000 0.252 442 A C -0.492 176.966 177.584 -0.211 0.000 1.089 442 A CA -0.099 51.733 52.037 -0.341 0.000 0.797 442 A CB 0.709 19.416 19.000 -0.489 0.000 1.047 442 A HN 0.737 nan 8.150 nan 0.000 0.494 443 T N 0.994 115.385 114.554 -0.271 0.000 2.786 443 T HA 0.534 4.884 4.350 0.000 0.000 0.283 443 T C -0.843 173.760 174.700 -0.162 0.000 0.992 443 T CA -0.245 61.746 62.100 -0.181 0.000 0.954 443 T CB 0.996 69.782 68.868 -0.137 0.000 0.934 443 T HN 0.464 nan 8.240 nan 0.000 0.440 444 V N 4.050 123.881 119.914 -0.139 0.000 2.525 444 V HA 0.620 4.740 4.120 0.000 0.000 0.299 444 V C -0.563 175.450 176.094 -0.134 0.000 1.034 444 V CA -0.711 61.514 62.300 -0.126 0.000 0.863 444 V CB 1.914 33.664 31.823 -0.122 0.000 0.999 444 V HN 0.658 nan 8.190 nan 0.000 0.423 445 V N 7.070 126.904 119.914 -0.134 0.000 2.709 445 V HA 0.762 4.882 4.120 0.000 0.000 0.308 445 V C -0.470 175.513 176.094 -0.184 0.000 1.062 445 V CA -0.386 61.832 62.300 -0.137 0.000 0.901 445 V CB 2.003 33.767 31.823 -0.098 0.000 1.003 445 V HN 0.934 nan 8.190 nan 0.000 0.425 446 M N 4.204 123.671 119.600 -0.220 0.000 2.569 446 M HA 0.646 5.126 4.480 0.000 0.000 0.279 446 M C -1.599 174.615 176.300 -0.144 0.000 1.253 446 M CA -0.802 54.324 55.300 -0.290 0.000 0.867 446 M CB 2.331 34.433 32.600 -0.829 0.000 1.727 446 M HN 0.579 nan 8.290 nan 0.000 0.467 447 Q N 1.033 120.814 119.800 -0.032 0.000 2.325 447 Q HA 0.738 5.078 4.340 0.000 0.000 0.270 447 Q C -0.744 175.172 176.000 -0.141 0.000 1.020 447 Q CA 0.096 55.899 55.803 0.001 0.000 0.785 447 Q CB 2.018 30.833 28.738 0.128 0.000 1.259 447 Q HN 1.161 nan 8.270 nan 0.000 0.452 448 G N 2.751 111.336 108.800 -0.359 0.000 2.350 448 G HA2 -0.042 3.918 3.960 0.000 0.000 0.282 448 G HA3 -0.042 3.918 3.960 0.000 0.000 0.282 448 G C -1.814 172.775 174.900 -0.519 0.000 1.314 448 G CA -0.652 43.761 45.100 -1.145 0.000 0.915 448 G HN 0.681 nan 8.290 nan 0.000 0.499 449 D N -0.556 119.572 120.400 -0.453 0.000 2.348 449 D HA 0.491 5.131 4.640 0.000 0.000 0.253 449 D C 1.534 177.891 176.300 0.096 0.000 1.161 449 D CA -0.380 53.593 54.000 -0.045 0.000 0.876 449 D CB 1.442 42.288 40.800 0.076 0.000 1.160 449 D HN 0.564 nan 8.370 nan 0.000 0.459 450 R N 3.411 123.977 120.500 0.110 0.000 2.103 450 R HA -0.095 4.245 4.340 0.000 0.000 0.242 450 R C 2.079 178.502 176.300 0.205 0.000 1.142 450 R CA 2.253 58.466 56.100 0.187 0.000 0.960 450 R CB -1.070 29.278 30.300 0.081 0.000 0.858 450 R HN 0.625 nan 8.270 nan 0.000 0.439 451 G N -0.768 108.097 108.800 0.108 0.000 2.469 451 G HA2 -0.291 3.669 3.960 0.000 0.000 0.219 451 G HA3 -0.291 3.669 3.960 0.000 0.000 0.219 451 G C 1.470 176.404 174.900 0.057 0.000 1.150 451 G CA 1.187 46.331 45.100 0.074 0.000 0.763 451 G HN 0.446 nan 8.290 nan 0.000 0.561 452 S N 0.407 116.116 115.700 0.014 0.000 2.462 452 S HA -0.076 4.394 4.470 0.000 0.000 0.243 452 S C 1.641 176.081 174.600 -0.268 0.000 1.003 452 S CA 0.970 59.087 58.200 -0.137 0.000 0.970 452 S CB -0.313 62.792 63.200 -0.158 0.000 0.762 452 S HN 0.405 nan 8.310 nan 0.000 0.510 453 F N 1.061 121.046 119.950 0.058 0.000 2.749 453 F HA 0.335 4.862 4.527 0.000 0.000 0.300 453 F C 1.787 177.599 175.800 0.020 0.000 1.103 453 F CA 0.237 58.260 58.000 0.039 0.000 1.342 453 F CB -0.479 38.542 39.000 0.035 0.000 1.098 453 F HN 0.307 nan 8.300 nan 0.000 0.586 454 G N 0.320 109.212 108.800 0.154 0.000 2.598 454 G HA2 -0.298 3.662 3.960 0.000 0.000 0.244 454 G HA3 -0.298 3.662 3.960 0.000 0.000 0.244 454 G C -0.543 174.415 174.900 0.097 0.000 1.302 454 G CA -0.224 44.933 45.100 0.095 0.000 0.903 454 G HN 0.192 nan 8.290 nan 0.000 0.575 455 D N 0.761 121.204 120.400 0.071 0.000 2.470 455 D HA 0.356 4.996 4.640 0.000 0.000 0.226 455 D C 1.922 178.265 176.300 0.071 0.000 1.196 455 D CA 0.371 54.408 54.000 0.063 0.000 0.979 455 D CB 0.638 41.468 40.800 0.050 0.000 1.059 455 D HN 0.284 nan 8.370 nan 0.000 0.515 456 V N 3.653 123.610 119.914 0.071 0.000 2.295 456 V HA -0.232 3.888 4.120 0.000 0.000 0.246 456 V C 2.406 178.538 176.094 0.064 0.000 1.049 456 V CA 1.844 64.183 62.300 0.064 0.000 1.024 456 V CB -0.461 31.381 31.823 0.032 0.000 0.648 456 V HN 0.575 nan 8.190 nan 0.000 0.447 457 E N 0.437 120.671 120.200 0.056 0.000 2.110 457 E HA -0.296 4.055 4.350 0.000 0.000 0.193 457 E C 2.047 178.697 176.600 0.084 0.000 0.988 457 E CA 1.697 58.137 56.400 0.067 0.000 0.804 457 E CB -0.179 29.552 29.700 0.053 0.000 0.745 457 E HN 0.655 nan 8.360 nan 0.000 0.458 458 N N -0.504 118.240 118.700 0.073 0.000 2.188 458 N HA -0.134 4.606 4.740 0.000 0.000 0.184 458 N C 1.635 177.204 175.510 0.099 0.000 1.018 458 N CA 1.298 54.392 53.050 0.074 0.000 0.858 458 N CB 0.086 38.607 38.487 0.056 0.000 0.989 458 N HN 0.022 nan 8.380 nan 0.000 0.426 459 V N 0.698 120.680 119.914 0.114 0.000 2.358 459 V HA -0.170 3.950 4.120 0.000 0.000 0.246 459 V C 2.255 178.493 176.094 0.239 0.000 1.047 459 V CA 1.284 63.684 62.300 0.168 0.000 1.035 459 V CB -0.560 31.343 31.823 0.135 0.000 0.658 459 V HN 0.334 nan 8.190 nan 0.000 0.452 460 L N -0.510 120.824 121.223 0.184 0.000 2.046 460 L HA -0.193 4.147 4.340 0.000 0.000 0.208 460 L C 2.587 179.603 176.870 0.244 0.000 1.077 460 L CA 1.709 56.683 54.840 0.224 0.000 0.747 460 L CB -0.606 41.584 42.059 0.218 0.000 0.896 460 L HN 0.271 nan 8.230 nan 0.000 0.432 461 K N 0.095 120.604 120.400 0.182 0.000 2.097 461 K HA -0.104 4.216 4.320 0.000 0.000 0.205 461 K C 2.172 178.846 176.600 0.124 0.000 1.050 461 K CA 1.228 57.603 56.287 0.148 0.000 0.938 461 K CB -0.275 32.288 32.500 0.105 0.000 0.718 461 K HN 0.264 nan 8.250 nan 0.000 0.442 462 A N 0.241 123.126 122.820 0.109 0.000 2.131 462 A HA -0.160 4.160 4.320 0.000 0.000 0.220 462 A C 1.142 178.654 177.584 -0.121 0.000 1.158 462 A CA 1.247 53.281 52.037 -0.005 0.000 0.665 462 A CB -0.427 18.562 19.000 -0.019 0.000 0.795 462 A HN 0.334 nan 8.150 nan 0.000 0.460 463 Y N -1.200 119.108 120.300 0.013 0.000 2.507 463 Y HA 0.374 4.924 4.550 0.000 0.000 0.254 463 Y C 1.660 177.652 175.900 0.154 0.000 1.171 463 Y CA 0.026 58.128 58.100 0.003 0.000 1.238 463 Y CB 0.212 38.664 38.460 -0.013 0.000 1.148 463 Y HN 0.399 nan 8.280 nan 0.000 0.525 464 G N 1.020 109.960 108.800 0.233 0.000 2.179 464 G HA2 -0.294 3.666 3.960 0.000 0.000 0.257 464 G HA3 -0.294 3.666 3.960 0.000 0.000 0.257 464 G C -0.067 174.981 174.900 0.246 0.000 1.010 464 G CA 0.112 45.343 45.100 0.219 0.000 0.736 464 G HN 0.277 nan 8.290 nan 0.000 0.513 465 L N -0.043 121.335 121.223 0.259 0.000 2.334 465 L HA 0.647 4.987 4.340 0.000 0.000 0.277 465 L C 1.291 178.275 176.870 0.190 0.000 1.075 465 L CA 0.237 55.197 54.840 0.199 0.000 0.804 465 L CB 1.222 43.443 42.059 0.270 0.000 1.174 465 L HN 1.063 nan 8.230 nan 0.000 0.438 466 G N 2.407 111.220 108.800 0.023 0.000 2.760 466 G HA2 -0.239 3.721 3.960 0.000 0.000 0.246 466 G HA3 -0.239 3.721 3.960 0.000 0.000 0.246 466 G C -1.205 173.771 174.900 0.128 0.000 1.359 466 G CA -0.179 45.056 45.100 0.225 0.000 0.861 466 G HN 0.937 nan 8.290 nan 0.000 0.541 467 N N -1.387 117.404 118.700 0.151 0.000 2.525 467 N HA 0.781 5.521 4.740 0.000 0.000 0.270 467 N C -0.422 175.149 175.510 0.102 0.000 1.321 467 N CA 0.650 53.759 53.050 0.098 0.000 0.797 467 N CB 2.149 40.673 38.487 0.061 0.000 1.529 467 N HN 1.613 nan 8.380 nan 0.000 0.491 468 S N 0.000 115.746 115.700 0.076 0.000 2.498 468 S HA 0.000 4.470 4.470 0.000 0.000 0.327 468 S CA 0.000 58.240 58.200 0.067 0.000 1.107 468 S CB 0.000 63.244 63.200 0.073 0.000 0.593 468 S HN 0.000 nan 8.310 nan 0.000 0.517