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 2vce_1_A DATA FIRST_RESID 6 DATA SEQUENCE TPHVAIIPSP GMGHLIPLVE FAKRLVHLHG LTVTFVIAGE GPPSKAQRTV DATA SEQUENCE LDSLPSSISS VFLPPVDLTD LSSSTRIESR ISLTVTRSNP ELRKVFDSFV DATA SEQUENCE EGGRLPTALV VDLFGTDAFD VAVEFHVPPY IFYPTTANVL SFFLHLPKLD DATA SEQUENCE ETVSCEFREL TEPLMLPGCV PVAGKDFLDP AQDRKDDAYK WLLHNTKRYK DATA SEQUENCE EAEGILVNTF FELEPNAIKA LQEPGLDKPP VYPVGPLVNI GKQEAXXXXX DATA SEQUENCE SECLKWLDNQ PLGSVLYVSF GSGGTLTCEQ LNELALGLAD SEQRFLWVIR DATA SEQUENCE SPSGIANSSY FXXXXQTDPL TFLPPGFLER TKKRGFVIPF WAPQAQVLAH DATA SEQUENCE PSTGGFLTHC GWNSTLESVV SGIPLIAWPL YAEQKMNAVL LSEDIRAALR DATA SEQUENCE PRAGDDGLVR REEVARVVKG LMEGEEGKGV RNKMKELKEA ACRVLKDDGT DATA SEQUENCE STKALSLVAL KWKAHKKELE Q 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.688 174.700 -0.021 0.000 1.109 6 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 6 T CB 0.000 68.856 68.868 -0.021 0.000 0.612 7 P HA 0.204 nan 4.420 nan 0.000 0.266 7 P C -1.071 176.188 177.300 -0.068 0.000 1.195 7 P CA -0.016 63.063 63.100 -0.034 0.000 0.768 7 P CB 0.135 31.830 31.700 -0.008 0.000 0.838 8 H N 2.097 121.010 119.070 -0.260 0.000 2.504 8 H HA 0.406 4.969 4.556 0.012 0.000 0.322 8 H C -1.116 173.935 175.328 -0.462 0.000 1.055 8 H CA -0.898 54.935 56.048 -0.358 0.000 1.231 8 H CB 0.803 30.313 29.762 -0.419 0.000 1.417 8 H HN 0.069 nan 8.280 nan 0.000 0.472 9 V N 4.449 124.015 119.914 -0.580 0.000 2.398 9 V HA 0.434 4.561 4.120 0.012 0.000 0.286 9 V C 0.105 175.744 176.094 -0.759 0.000 1.026 9 V CA -0.702 61.160 62.300 -0.729 0.000 0.868 9 V CB 1.129 32.562 31.823 -0.651 0.000 0.982 9 V HN 0.891 nan 8.190 nan 0.000 0.443 10 A N 6.450 128.856 122.820 -0.690 0.000 2.290 10 A HA 0.848 5.175 4.320 0.012 0.000 0.310 10 A C -0.586 176.846 177.584 -0.253 0.000 1.202 10 A CA -0.412 51.354 52.037 -0.452 0.000 0.837 10 A CB 0.327 19.166 19.000 -0.268 0.000 1.139 10 A HN 0.782 nan 8.150 nan 0.000 0.509 11 I N 2.747 123.146 120.570 -0.285 0.000 2.406 11 I HA 0.319 4.496 4.170 0.012 0.000 0.290 11 I C -1.141 174.929 176.117 -0.078 0.000 0.999 11 I CA -0.455 60.696 61.300 -0.249 0.000 1.124 11 I CB 1.881 39.512 38.000 -0.615 0.000 1.289 11 I HN 0.434 nan 8.210 nan 0.000 0.441 12 I N 8.723 129.322 120.570 0.049 0.000 2.503 12 I HA 0.340 4.517 4.170 0.012 0.000 0.277 12 I C -2.328 173.878 176.117 0.148 0.000 1.078 12 I CA -1.899 59.469 61.300 0.113 0.000 1.184 12 I CB 0.766 38.835 38.000 0.116 0.000 1.353 12 I HN 0.250 nan 8.210 nan 0.000 0.490 13 P HA 0.292 nan 4.420 nan 0.000 0.276 13 P C -0.470 176.978 177.300 0.247 0.000 1.244 13 P CA -0.510 62.735 63.100 0.242 0.000 0.801 13 P CB 0.780 32.660 31.700 0.301 0.000 1.006 14 S N 1.201 117.084 115.700 0.305 0.000 2.585 14 S HA 0.519 4.996 4.470 0.012 0.000 0.277 14 S C -2.530 172.352 174.600 0.470 0.000 1.241 14 S CA -1.650 56.767 58.200 0.362 0.000 1.041 14 S CB -0.048 63.384 63.200 0.387 0.000 0.987 14 S HN 0.191 nan 8.310 nan 0.000 0.512 15 P HA 0.376 nan 4.420 nan 0.000 0.264 15 P C 0.225 177.697 177.300 0.287 0.000 1.179 15 P CA 1.063 64.379 63.100 0.361 0.000 0.763 15 P CB 0.070 32.062 31.700 0.487 0.000 0.806 16 G N 2.731 111.559 108.800 0.048 0.000 2.462 16 G HA2 0.011 3.978 3.960 0.012 0.000 0.424 16 G HA3 0.011 3.978 3.960 0.012 0.000 0.424 16 G C 0.315 175.096 174.900 -0.198 0.000 1.573 16 G CA -0.716 44.190 45.100 -0.323 0.000 0.913 16 G HN 0.197 nan 8.290 nan 0.000 0.672 17 M N 1.584 121.062 119.600 -0.203 0.000 2.279 17 M HA -0.014 4.473 4.480 0.012 0.000 0.264 17 M C 2.522 178.865 176.300 0.071 0.000 1.062 17 M CA 2.087 57.377 55.300 -0.016 0.000 1.099 17 M CB -1.091 31.538 32.600 0.049 0.000 1.394 17 M HN 0.922 nan 8.290 nan 0.000 0.426 18 G N -1.435 107.379 108.800 0.022 0.000 2.509 18 G HA2 -0.170 3.797 3.960 0.012 0.000 0.218 18 G HA3 -0.170 3.797 3.960 0.012 0.000 0.218 18 G C 1.247 176.320 174.900 0.288 0.000 1.124 18 G CA 0.527 45.720 45.100 0.155 0.000 0.776 18 G HN 0.587 nan 8.290 nan 0.000 0.547 19 H N -1.488 117.707 119.070 0.209 0.000 2.439 19 H HA 0.197 4.760 4.556 0.012 0.000 0.299 19 H C 2.228 177.672 175.328 0.193 0.000 1.033 19 H CA 0.009 56.190 56.048 0.221 0.000 1.348 19 H CB 0.270 30.173 29.762 0.236 0.000 1.449 19 H HN 0.222 nan 8.280 nan 0.000 0.544 20 L N 1.246 122.626 121.223 0.262 0.000 2.056 20 L HA -0.084 4.263 4.340 0.012 0.000 0.207 20 L C 1.963 178.913 176.870 0.134 0.000 1.078 20 L CA 1.318 56.263 54.840 0.174 0.000 0.749 20 L CB -0.423 41.691 42.059 0.091 0.000 0.901 20 L HN 0.234 nan 8.230 nan 0.000 0.433 21 I N 0.463 121.124 120.570 0.153 0.000 2.142 21 I HA -0.197 3.980 4.170 0.012 0.000 0.240 21 I C -0.386 175.834 176.117 0.172 0.000 1.078 21 I CA 1.548 62.938 61.300 0.150 0.000 1.343 21 I CB -1.498 36.610 38.000 0.181 0.000 1.046 21 I HN 0.274 nan 8.210 nan 0.000 0.405 22 P HA -0.139 nan 4.420 nan 0.000 0.219 22 P C 1.957 179.303 177.300 0.077 0.000 1.150 22 P CA 1.478 64.725 63.100 0.246 0.000 0.814 22 P CB -0.026 31.929 31.700 0.425 0.000 0.787 23 L N -0.827 120.409 121.223 0.020 0.000 2.141 23 L HA -0.111 4.237 4.340 0.012 0.000 0.209 23 L C 2.667 179.739 176.870 0.336 0.000 1.094 23 L CA 1.060 55.902 54.840 0.004 0.000 0.763 23 L CB -0.823 41.353 42.059 0.195 0.000 0.908 23 L HN -0.159 nan 8.230 nan 0.000 0.437 24 V N -0.609 119.454 119.914 0.248 0.000 2.358 24 V HA -0.199 3.928 4.120 0.012 0.000 0.246 24 V C 2.483 178.691 176.094 0.190 0.000 1.047 24 V CA 1.415 63.829 62.300 0.190 0.000 1.035 24 V CB -0.374 31.429 31.823 -0.034 0.000 0.658 24 V HN 0.405 nan 8.190 nan 0.000 0.452 25 E N -0.293 120.015 120.200 0.179 0.000 2.077 25 E HA -0.219 4.138 4.350 0.012 0.000 0.193 25 E C 1.988 178.721 176.600 0.220 0.000 0.989 25 E CA 1.352 57.864 56.400 0.186 0.000 0.800 25 E CB -0.468 29.350 29.700 0.196 0.000 0.746 25 E HN 0.632 nan 8.360 nan 0.000 0.452 26 F N 1.723 121.704 119.950 0.051 0.000 2.102 26 F HA -0.144 4.390 4.527 0.012 0.000 0.298 26 F C 2.238 178.071 175.800 0.054 0.000 1.105 26 F CA 1.560 59.577 58.000 0.029 0.000 1.239 26 F CB -0.537 38.313 39.000 -0.250 0.000 0.991 26 F HN -0.017 nan 8.300 nan 0.000 0.474 27 A N 0.409 123.209 122.820 -0.033 0.000 1.908 27 A HA -0.231 4.096 4.320 0.012 0.000 0.218 27 A C 2.270 179.792 177.584 -0.104 0.000 1.181 27 A CA 2.040 53.993 52.037 -0.141 0.000 0.627 27 A CB -0.764 18.327 19.000 0.152 0.000 0.818 27 A HN 0.505 nan 8.150 nan 0.000 0.445 28 K N -0.996 119.411 120.400 0.012 0.000 2.026 28 K HA -0.131 4.197 4.320 0.012 0.000 0.208 28 K C 2.377 179.000 176.600 0.038 0.000 1.048 28 K CA 1.524 57.827 56.287 0.027 0.000 0.929 28 K CB -0.171 32.433 32.500 0.174 0.000 0.713 28 K HN 0.404 nan 8.250 nan 0.000 0.439 29 R N 1.040 121.579 120.500 0.065 0.000 2.091 29 R HA -0.101 4.246 4.340 0.012 0.000 0.238 29 R C 2.218 178.545 176.300 0.045 0.000 1.136 29 R CA 1.263 57.411 56.100 0.081 0.000 0.959 29 R CB -0.261 30.115 30.300 0.127 0.000 0.856 29 R HN 0.126 nan 8.270 nan 0.000 0.437 30 L N 0.121 121.287 121.223 -0.094 0.000 2.042 30 L HA -0.189 4.158 4.340 0.012 0.000 0.210 30 L C 2.462 179.303 176.870 -0.048 0.000 1.076 30 L CA 1.458 56.252 54.840 -0.077 0.000 0.749 30 L CB -0.633 41.253 42.059 -0.288 0.000 0.893 30 L HN 0.244 nan 8.230 nan 0.000 0.432 31 V N -3.596 116.224 119.914 -0.156 0.000 2.407 31 V HA -0.189 3.939 4.120 0.012 0.000 0.245 31 V C 2.058 178.036 176.094 -0.193 0.000 1.041 31 V CA 1.299 63.473 62.300 -0.210 0.000 1.040 31 V CB -0.897 30.737 31.823 -0.315 0.000 0.671 31 V HN 0.394 nan 8.190 nan 0.000 0.455 32 H N -0.218 118.835 119.070 -0.030 0.000 2.403 32 H HA 0.177 4.740 4.556 0.012 0.000 0.298 32 H C 1.923 177.195 175.328 -0.094 0.000 1.059 32 H CA 1.601 57.621 56.048 -0.046 0.000 1.363 32 H CB 0.200 29.942 29.762 -0.033 0.000 1.410 32 H HN 0.338 nan 8.280 nan 0.000 0.528 33 L N -0.824 120.375 121.223 -0.041 0.000 2.463 33 L HA 0.008 4.355 4.340 0.012 0.000 0.219 33 L C 1.174 177.723 176.870 -0.535 0.000 1.088 33 L CA 1.228 55.890 54.840 -0.296 0.000 0.849 33 L CB 0.134 41.966 42.059 -0.379 0.000 1.012 33 L HN 0.426 nan 8.230 nan 0.000 0.468 34 H N -1.741 117.319 119.070 -0.016 0.000 3.233 34 H HA 0.361 4.924 4.556 0.012 0.000 0.263 34 H C 1.312 176.626 175.328 -0.023 0.000 1.168 34 H CA 0.621 56.654 56.048 -0.024 0.000 1.159 34 H CB 0.801 30.540 29.762 -0.038 0.000 1.593 34 H HN 0.173 nan 8.280 nan 0.000 0.580 35 G N 1.943 110.762 108.800 0.031 0.000 2.179 35 G HA2 -0.277 3.690 3.960 0.012 0.000 0.257 35 G HA3 -0.277 3.690 3.960 0.012 0.000 0.257 35 G C 0.346 175.246 174.900 0.000 0.000 1.010 35 G CA 0.528 45.632 45.100 0.006 0.000 0.736 35 G HN 0.230 nan 8.290 nan 0.000 0.513 36 L N -0.061 121.162 121.223 0.001 0.000 2.488 36 L HA 0.733 5.080 4.340 0.012 0.000 0.249 36 L C 1.244 178.073 176.870 -0.068 0.000 1.151 36 L CA -0.121 54.704 54.840 -0.025 0.000 0.806 36 L CB 0.816 42.864 42.059 -0.018 0.000 1.261 36 L HN 0.382 nan 8.230 nan 0.000 0.484 37 T N -1.808 112.702 114.554 -0.074 0.000 2.912 37 T HA 0.730 5.087 4.350 0.012 0.000 0.288 37 T C -0.655 174.015 174.700 -0.049 0.000 1.030 37 T CA -0.690 61.365 62.100 -0.075 0.000 1.020 37 T CB 2.002 70.806 68.868 -0.107 0.000 1.056 37 T HN 0.238 nan 8.240 nan 0.000 0.480 38 V N 1.561 121.442 119.914 -0.055 0.000 2.789 38 V HA 0.668 4.795 4.120 0.012 0.000 0.311 38 V C -0.326 175.740 176.094 -0.046 0.000 1.073 38 V CA -0.763 61.460 62.300 -0.128 0.000 0.921 38 V CB 2.515 34.220 31.823 -0.196 0.000 1.009 38 V HN 1.178 nan 8.190 nan 0.000 0.426 39 T N 4.241 118.727 114.554 -0.112 0.000 2.809 39 T HA 0.580 4.937 4.350 0.012 0.000 0.284 39 T C -0.693 173.950 174.700 -0.095 0.000 0.992 39 T CA -0.165 61.950 62.100 0.025 0.000 0.957 39 T CB 0.703 69.693 68.868 0.204 0.000 0.942 39 T HN 0.282 nan 8.240 nan 0.000 0.439 40 F N 2.373 122.311 119.950 -0.020 0.000 2.438 40 F HA 0.406 4.940 4.527 0.012 0.000 0.356 40 F C 0.389 176.155 175.800 -0.057 0.000 1.099 40 F CA -0.487 57.486 58.000 -0.044 0.000 1.185 40 F CB 0.879 39.823 39.000 -0.094 0.000 1.115 40 F HN 0.184 nan 8.300 nan 0.000 0.526 41 V N 6.054 126.038 119.914 0.116 0.000 2.334 41 V HA 0.298 4.425 4.120 0.012 0.000 0.281 41 V C -0.079 176.051 176.094 0.060 0.000 1.016 41 V CA -0.673 61.671 62.300 0.073 0.000 0.832 41 V CB 1.056 32.951 31.823 0.119 0.000 0.999 41 V HN 0.394 nan 8.190 nan 0.000 0.439 42 I N 4.619 125.170 120.570 -0.033 0.000 2.307 42 I HA 0.554 4.731 4.170 0.012 0.000 0.289 42 I C 0.666 176.846 176.117 0.105 0.000 1.021 42 I CA -0.169 61.141 61.300 0.016 0.000 1.224 42 I CB 1.182 39.090 38.000 -0.154 0.000 1.376 42 I HN 0.630 nan 8.210 nan 0.000 0.470 43 A N 4.977 127.872 122.820 0.124 0.000 2.316 43 A HA 0.881 5.208 4.320 0.012 0.000 0.284 43 A C 0.398 178.068 177.584 0.143 0.000 1.115 43 A CA -0.198 51.910 52.037 0.117 0.000 0.812 43 A CB 1.033 20.089 19.000 0.094 0.000 1.064 43 A HN 0.888 nan 8.150 nan 0.000 0.489 44 G N -0.341 108.527 108.800 0.114 0.000 2.698 44 G HA2 0.483 4.450 3.960 0.012 0.000 0.293 44 G HA3 0.483 4.450 3.960 0.012 0.000 0.293 44 G C -0.064 174.860 174.900 0.040 0.000 1.437 44 G CA 0.084 45.248 45.100 0.105 0.000 0.852 44 G HN 0.827 nan 8.290 nan 0.000 0.499 45 E N -0.281 119.912 120.200 -0.011 0.000 2.447 45 E HA 0.371 4.728 4.350 0.012 0.000 0.195 45 E C 0.949 177.502 176.600 -0.078 0.000 1.028 45 E CA 0.352 56.711 56.400 -0.069 0.000 0.876 45 E CB 0.720 30.335 29.700 -0.141 0.000 0.885 45 E HN 0.693 nan 8.360 nan 0.000 0.500 46 G N 1.006 109.769 108.800 -0.062 0.000 2.870 46 G HA2 0.441 4.408 3.960 0.012 0.000 0.299 46 G HA3 0.441 4.408 3.960 0.012 0.000 0.299 46 G C -2.917 171.968 174.900 -0.024 0.000 1.324 46 G CA -1.449 43.619 45.100 -0.053 0.000 0.808 46 G HN -0.113 nan 8.290 nan 0.000 0.535 47 P HA 0.297 nan 4.420 nan 0.000 0.269 47 P C -2.306 174.965 177.300 -0.047 0.000 1.209 47 P CA -0.579 62.492 63.100 -0.048 0.000 0.776 47 P CB -0.002 31.656 31.700 -0.069 0.000 0.876 48 P HA 0.013 nan 4.420 nan 0.000 0.266 48 P C -0.060 177.174 177.300 -0.110 0.000 1.193 48 P CA 0.114 63.166 63.100 -0.080 0.000 0.770 48 P CB 0.187 31.682 31.700 -0.342 0.000 0.836 49 S N 1.336 117.001 115.700 -0.059 0.000 2.600 49 S HA 0.550 5.027 4.470 0.012 0.000 0.265 49 S C 0.746 175.275 174.600 -0.118 0.000 1.325 49 S CA 0.144 58.293 58.200 -0.085 0.000 1.002 49 S CB 0.530 63.685 63.200 -0.074 0.000 0.921 49 S HN 0.839 nan 8.310 nan 0.000 0.554 50 K N 0.264 120.588 120.400 -0.127 0.000 4.789 50 K HA -0.147 4.181 4.320 0.012 0.000 0.215 50 K C 1.736 178.246 176.600 -0.150 0.000 1.488 50 K CA 1.741 57.945 56.287 -0.139 0.000 0.622 50 K CB -2.314 nan 32.500 nan 0.000 0.708 50 K HN 2.027 nan 8.250 nan 0.000 0.620 51 A N 0.525 123.224 122.820 -0.203 0.000 1.972 51 A HA -0.112 4.215 4.320 0.012 0.000 0.219 51 A C 2.442 179.957 177.584 -0.116 0.000 1.169 51 A CA 2.588 54.485 52.037 -0.234 0.000 0.635 51 A CB -0.457 18.296 19.000 -0.412 0.000 0.810 51 A HN 0.748 nan 8.150 nan 0.000 0.446 52 Q N -0.619 119.144 119.800 -0.061 0.000 2.002 52 Q HA -0.198 4.149 4.340 0.012 0.000 0.204 52 Q C 2.403 178.445 176.000 0.069 0.000 0.988 52 Q CA 1.777 57.599 55.803 0.032 0.000 0.843 52 Q CB -0.234 28.575 28.738 0.118 0.000 0.908 52 Q HN 0.631 nan 8.270 nan 0.000 0.420 53 R N -0.154 120.363 120.500 0.028 0.000 2.091 53 R HA -0.155 4.192 4.340 0.012 0.000 0.238 53 R C 2.605 178.914 176.300 0.015 0.000 1.136 53 R CA 1.766 57.884 56.100 0.031 0.000 0.959 53 R CB -0.742 29.501 30.300 -0.095 0.000 0.856 53 R HN 0.361 nan 8.270 nan 0.000 0.437 54 T N -0.125 114.414 114.554 -0.026 0.000 2.777 54 T HA -0.072 4.285 4.350 0.012 0.000 0.266 54 T C 2.011 176.706 174.700 -0.008 0.000 1.040 54 T CA 1.324 63.411 62.100 -0.023 0.000 1.141 54 T CB -0.174 68.669 68.868 -0.042 0.000 0.868 54 T HN 0.025 nan 8.240 nan 0.000 0.444 55 V N 1.239 121.143 119.914 -0.015 0.000 2.490 55 V HA 0.010 4.137 4.120 0.012 0.000 0.250 55 V C 2.517 178.579 176.094 -0.053 0.000 1.061 55 V CA 1.476 63.767 62.300 -0.015 0.000 1.064 55 V CB -0.575 31.243 31.823 -0.009 0.000 0.670 55 V HN 0.509 nan 8.190 nan 0.000 0.461 56 L N -0.724 120.465 121.223 -0.058 0.000 2.591 56 L HA 0.170 4.517 4.340 0.012 0.000 0.228 56 L C 0.319 177.182 176.870 -0.012 0.000 1.133 56 L CA 0.076 54.861 54.840 -0.091 0.000 0.880 56 L CB -0.108 41.902 42.059 -0.082 0.000 1.033 56 L HN 0.261 nan 8.230 nan 0.000 0.450 57 D N -0.758 119.646 120.400 0.007 0.000 2.225 57 D HA 0.256 4.904 4.640 0.012 0.000 0.249 57 D C 0.664 176.976 176.300 0.020 0.000 1.052 57 D CA 0.063 54.075 54.000 0.021 0.000 0.909 57 D CB 1.616 42.426 40.800 0.017 0.000 1.186 57 D HN -0.125 nan 8.370 nan 0.000 0.431 58 S N -0.417 115.299 115.700 0.026 0.000 3.593 58 S HA -0.175 4.302 4.470 0.012 0.000 0.301 58 S C 0.237 174.861 174.600 0.040 0.000 1.209 58 S CA 0.126 58.345 58.200 0.030 0.000 0.878 58 S CB -1.663 61.554 63.200 0.028 0.000 1.000 58 S HN 0.410 nan 8.310 nan 0.000 0.578 59 L N 1.056 122.303 121.223 0.039 0.000 2.379 59 L HA 0.495 4.842 4.340 0.012 0.000 0.269 59 L C -1.629 175.272 176.870 0.051 0.000 1.084 59 L CA -2.325 52.545 54.840 0.050 0.000 0.802 59 L CB 0.115 42.196 42.059 0.036 0.000 1.175 59 L HN -0.062 nan 8.230 nan 0.000 0.448 60 P HA -0.049 nan 4.420 nan 0.000 0.267 60 P C 0.514 177.821 177.300 0.012 0.000 1.195 60 P CA -0.040 63.087 63.100 0.044 0.000 0.773 60 P CB 0.508 32.207 31.700 -0.002 0.000 0.837 61 S N -0.596 115.110 115.700 0.010 0.000 2.474 61 S HA -0.117 4.360 4.470 0.012 0.000 0.235 61 S C 1.775 176.364 174.600 -0.019 0.000 0.997 61 S CA 1.187 59.388 58.200 0.001 0.000 0.949 61 S CB -0.842 62.358 63.200 0.001 0.000 0.766 61 S HN 0.346 nan 8.310 nan 0.000 0.517 62 S N 0.907 116.584 115.700 -0.039 0.000 2.500 62 S HA 0.229 4.706 4.470 0.012 0.000 0.239 62 S C 0.482 175.051 174.600 -0.051 0.000 0.989 62 S CA 0.503 58.665 58.200 -0.064 0.000 0.951 62 S CB -0.433 62.707 63.200 -0.100 0.000 0.759 62 S HN 0.567 nan 8.310 nan 0.000 0.523 63 I N 1.872 122.433 120.570 -0.015 0.000 2.382 63 I HA 0.261 4.438 4.170 0.012 0.000 0.285 63 I C 0.055 176.215 176.117 0.071 0.000 1.007 63 I CA -0.457 60.869 61.300 0.044 0.000 1.142 63 I CB 1.663 39.717 38.000 0.090 0.000 1.289 63 I HN 0.061 nan 8.210 nan 0.000 0.453 64 S N 3.854 119.605 115.700 0.084 0.000 2.718 64 S HA 0.716 5.193 4.470 0.012 0.000 0.300 64 S C -0.313 174.366 174.600 0.131 0.000 1.117 64 S CA -0.669 57.585 58.200 0.090 0.000 1.002 64 S CB 2.005 65.244 63.200 0.065 0.000 1.092 64 S HN 0.445 nan 8.310 nan 0.000 0.542 65 S N 0.240 115.986 115.700 0.076 0.000 2.538 65 S HA 0.642 5.119 4.470 0.012 0.000 0.288 65 S C -1.216 173.349 174.600 -0.057 0.000 1.108 65 S CA -0.685 57.498 58.200 -0.028 0.000 0.971 65 S CB 1.574 64.672 63.200 -0.169 0.000 1.041 65 S HN 0.668 nan 8.310 nan 0.000 0.483 66 V N 3.570 123.412 119.914 -0.120 0.000 2.409 66 V HA 0.489 4.616 4.120 0.012 0.000 0.291 66 V C -1.228 174.746 176.094 -0.200 0.000 1.020 66 V CA -0.592 61.673 62.300 -0.058 0.000 0.848 66 V CB 0.814 32.643 31.823 0.010 0.000 0.990 66 V HN 0.813 nan 8.190 nan 0.000 0.430 67 F N 4.871 124.857 119.950 0.061 0.000 2.405 67 F HA 0.504 5.038 4.527 0.012 0.000 0.355 67 F C 0.516 176.338 175.800 0.038 0.000 1.121 67 F CA -0.431 57.600 58.000 0.052 0.000 1.112 67 F CB 0.910 39.931 39.000 0.035 0.000 1.126 67 F HN 0.229 nan 8.300 nan 0.000 0.481 68 L N 4.661 125.984 121.223 0.166 0.000 2.464 68 L HA 0.261 4.608 4.340 0.012 0.000 0.264 68 L C -1.974 174.961 176.870 0.108 0.000 1.199 68 L CA -1.925 52.978 54.840 0.106 0.000 0.818 68 L CB 0.078 42.181 42.059 0.073 0.000 1.102 68 L HN 0.330 nan 8.230 nan 0.000 0.473 69 P HA 0.090 nan 4.420 nan 0.000 0.266 69 P C -2.436 174.890 177.300 0.044 0.000 1.195 69 P CA -0.688 62.441 63.100 0.048 0.000 0.768 69 P CB -0.118 31.600 31.700 0.031 0.000 0.838 70 P HA -0.006 nan 4.420 nan 0.000 0.268 70 P C -0.411 176.893 177.300 0.007 0.000 1.204 70 P CA -0.089 63.023 63.100 0.021 0.000 0.768 70 P CB 0.199 31.901 31.700 0.002 0.000 0.842 71 V N -0.528 119.387 119.914 0.003 0.000 2.953 71 V HA 0.359 4.486 4.120 0.012 0.000 0.304 71 V C 0.238 176.318 176.094 -0.022 0.000 1.073 71 V CA -0.550 61.745 62.300 -0.008 0.000 1.064 71 V CB 0.971 32.786 31.823 -0.013 0.000 1.047 71 V HN 0.355 nan 8.190 nan 0.000 0.478 72 D N 2.228 122.615 120.400 -0.021 0.000 2.396 72 D HA 0.347 4.994 4.640 0.012 0.000 0.225 72 D C 0.224 176.505 176.300 -0.031 0.000 1.121 72 D CA -0.198 53.787 54.000 -0.025 0.000 0.853 72 D CB 0.768 41.559 40.800 -0.016 0.000 1.043 72 D HN 0.620 nan 8.370 nan 0.000 0.500 73 L N 3.388 124.584 121.223 -0.044 0.000 2.965 73 L HA 0.103 4.450 4.340 0.012 0.000 0.254 73 L C 1.875 178.721 176.870 -0.040 0.000 1.220 73 L CA -0.023 54.789 54.840 -0.046 0.000 1.023 73 L CB 0.060 42.079 42.059 -0.067 0.000 1.355 73 L HN 0.424 nan 8.230 nan 0.000 0.545 74 T N -3.749 110.785 114.554 -0.034 0.000 3.051 74 T HA -0.146 4.211 4.350 0.012 0.000 0.269 74 T C 1.334 176.024 174.700 -0.017 0.000 1.127 74 T CA 0.964 63.047 62.100 -0.028 0.000 1.107 74 T CB -0.266 68.587 68.868 -0.026 0.000 0.898 74 T HN 0.447 nan 8.240 nan 0.000 0.517 75 D N 0.412 120.805 120.400 -0.011 0.000 2.363 75 D HA 0.015 4.662 4.640 0.012 0.000 0.220 75 D C 0.400 176.703 176.300 0.005 0.000 0.994 75 D CA -0.091 53.909 54.000 -0.001 0.000 0.890 75 D CB -0.222 40.581 40.800 0.005 0.000 0.906 75 D HN 0.304 nan 8.370 nan 0.000 0.530 76 L N 1.224 122.447 121.223 -0.000 0.000 2.375 76 L HA 0.218 4.565 4.340 0.012 0.000 0.271 76 L C 0.656 177.529 176.870 0.005 0.000 1.107 76 L CA -0.624 54.221 54.840 0.008 0.000 0.806 76 L CB 1.466 43.526 42.059 0.001 0.000 1.146 76 L HN -0.195 nan 8.230 nan 0.000 0.447 77 S N 0.355 116.063 115.700 0.014 0.000 2.563 77 S HA -0.013 4.464 4.470 0.012 0.000 0.284 77 S C 1.287 175.891 174.600 0.007 0.000 1.331 77 S CA 0.245 58.451 58.200 0.011 0.000 1.047 77 S CB 0.512 63.723 63.200 0.018 0.000 0.859 77 S HN 0.790 nan 8.310 nan 0.000 0.514 78 S N 1.326 117.028 115.700 0.004 0.000 2.481 78 S HA -0.090 4.387 4.470 0.012 0.000 0.231 78 S C 1.541 176.148 174.600 0.012 0.000 0.996 78 S CA 0.781 58.983 58.200 0.003 0.000 0.942 78 S CB -0.399 62.801 63.200 0.001 0.000 0.768 78 S HN 0.741 nan 8.310 nan 0.000 0.520 79 S N 0.570 116.279 115.700 0.014 0.000 2.603 79 S HA 0.121 4.598 4.470 0.012 0.000 0.220 79 S C 0.552 175.166 174.600 0.023 0.000 0.967 79 S CA -0.256 57.955 58.200 0.018 0.000 0.920 79 S CB -0.864 62.346 63.200 0.017 0.000 0.773 79 S HN 0.383 nan 8.310 nan 0.000 0.529 80 T N 4.033 118.602 114.554 0.025 0.000 2.934 80 T HA 0.180 4.537 4.350 0.012 0.000 0.306 80 T C 0.467 175.184 174.700 0.028 0.000 1.042 80 T CA 0.046 62.167 62.100 0.034 0.000 1.145 80 T CB 0.169 69.056 68.868 0.031 0.000 0.982 80 T HN 0.223 nan 8.240 nan 0.000 0.544 81 R N 2.444 122.962 120.500 0.031 0.000 2.641 81 R HA 0.228 4.575 4.340 0.012 0.000 0.269 81 R C 1.628 177.905 176.300 -0.037 0.000 1.074 81 R CA -1.085 55.018 56.100 0.004 0.000 1.133 81 R CB -0.124 30.191 30.300 0.026 0.000 1.029 81 R HN 0.484 nan 8.270 nan 0.000 0.488 82 I N 1.724 122.227 120.570 -0.112 0.000 2.264 82 I HA -0.247 3.930 4.170 0.012 0.000 0.248 82 I C 1.357 177.320 176.117 -0.256 0.000 1.111 82 I CA 1.561 62.723 61.300 -0.230 0.000 1.382 82 I CB -0.536 37.125 38.000 -0.565 0.000 1.060 82 I HN 0.575 nan 8.210 nan 0.000 0.418 83 E N 0.530 120.572 120.200 -0.263 0.000 2.106 83 E HA -0.118 4.239 4.350 0.012 0.000 0.192 83 E C 2.366 178.788 176.600 -0.297 0.000 0.984 83 E CA 1.223 57.357 56.400 -0.443 0.000 0.806 83 E CB -0.200 29.229 29.700 -0.451 0.000 0.750 83 E HN 0.308 nan 8.360 nan 0.000 0.458 84 S N 0.427 116.066 115.700 -0.101 0.000 2.348 84 S HA -0.131 4.346 4.470 0.012 0.000 0.221 84 S C 1.836 176.305 174.600 -0.218 0.000 1.033 84 S CA 1.049 59.210 58.200 -0.065 0.000 1.010 84 S CB -0.168 63.106 63.200 0.124 0.000 0.891 84 S HN 0.216 nan 8.310 nan 0.000 0.442 85 R N 1.030 121.468 120.500 -0.102 0.000 2.083 85 R HA -0.100 4.247 4.340 0.012 0.000 0.237 85 R C 2.532 178.798 176.300 -0.057 0.000 1.137 85 R CA 1.785 57.852 56.100 -0.054 0.000 0.951 85 R CB -0.789 29.556 30.300 0.075 0.000 0.851 85 R HN 0.617 nan 8.270 nan 0.000 0.434 86 I N -1.718 118.826 120.570 -0.043 0.000 2.406 86 I HA -0.068 4.109 4.170 0.012 0.000 0.249 86 I C 1.846 177.951 176.117 -0.020 0.000 1.122 86 I CA 1.282 62.611 61.300 0.047 0.000 1.431 86 I CB -0.204 37.881 38.000 0.142 0.000 1.087 86 I HN -0.126 nan 8.210 nan 0.000 0.424 87 S N 1.878 117.478 115.700 -0.166 0.000 2.356 87 S HA -0.046 4.431 4.470 0.012 0.000 0.223 87 S C 2.017 176.372 174.600 -0.407 0.000 1.032 87 S CA 1.521 59.596 58.200 -0.207 0.000 1.005 87 S CB -0.601 62.438 63.200 -0.269 0.000 0.867 87 S HN 0.429 nan 8.310 nan 0.000 0.449 88 L N 1.179 122.033 121.223 -0.615 0.000 2.131 88 L HA -0.131 4.216 4.340 0.012 0.000 0.210 88 L C 2.583 179.304 176.870 -0.247 0.000 1.092 88 L CA 1.068 55.577 54.840 -0.551 0.000 0.759 88 L CB -0.824 40.953 42.059 -0.470 0.000 0.903 88 L HN 0.330 nan 8.230 nan 0.000 0.435 89 T N -1.006 113.462 114.554 -0.144 0.000 2.746 89 T HA -0.162 4.195 4.350 0.012 0.000 0.267 89 T C 1.920 176.608 174.700 -0.021 0.000 1.039 89 T CA 1.476 63.549 62.100 -0.044 0.000 1.142 89 T CB -0.141 68.746 68.868 0.032 0.000 0.866 89 T HN 0.086 nan 8.240 nan 0.000 0.444 90 V N 1.476 121.380 119.914 -0.017 0.000 2.244 90 V HA -0.176 3.951 4.120 0.012 0.000 0.244 90 V C 2.792 178.868 176.094 -0.030 0.000 1.042 90 V CA 2.046 64.349 62.300 0.005 0.000 1.006 90 V CB -1.357 30.489 31.823 0.039 0.000 0.641 90 V HN 0.488 nan 8.190 nan 0.000 0.446 91 T N 0.199 114.701 114.554 -0.087 0.000 2.624 91 T HA -0.284 4.073 4.350 0.012 0.000 0.268 91 T C 1.940 176.613 174.700 -0.045 0.000 1.041 91 T CA 1.930 63.984 62.100 -0.076 0.000 1.159 91 T CB -0.349 68.412 68.868 -0.179 0.000 0.863 91 T HN 0.408 nan 8.240 nan 0.000 0.434 92 R N 0.818 121.279 120.500 -0.065 0.000 2.280 92 R HA 0.128 4.476 4.340 0.012 0.000 0.207 92 R C 2.284 178.576 176.300 -0.013 0.000 1.043 92 R CA 0.585 56.665 56.100 -0.033 0.000 1.006 92 R CB -0.040 30.235 30.300 -0.043 0.000 0.885 92 R HN 0.230 nan 8.270 nan 0.000 0.467 93 S N 0.722 116.417 115.700 -0.008 0.000 2.593 93 S HA 0.035 4.512 4.470 0.012 0.000 0.217 93 S C 1.128 175.730 174.600 0.003 0.000 0.966 93 S CA 0.015 58.219 58.200 0.006 0.000 0.914 93 S CB 0.025 63.237 63.200 0.021 0.000 0.776 93 S HN 0.305 nan 8.310 nan 0.000 0.523 94 N N 2.592 121.291 118.700 -0.001 0.000 2.061 94 N HA -0.076 4.671 4.740 0.012 0.000 0.193 94 N C -1.117 174.393 175.510 -0.000 0.000 1.030 94 N CA 1.418 54.464 53.050 -0.006 0.000 0.856 94 N CB -1.568 36.922 38.487 0.005 0.000 1.023 94 N HN 0.292 nan 8.380 nan 0.000 0.424 95 P HA -0.101 nan 4.420 nan 0.000 0.216 95 P C 1.224 178.535 177.300 0.017 0.000 1.153 95 P CA 1.285 64.397 63.100 0.020 0.000 0.858 95 P CB 0.056 31.768 31.700 0.020 0.000 0.789 96 E N -0.897 119.309 120.200 0.010 0.000 2.106 96 E HA -0.128 4.229 4.350 0.012 0.000 0.192 96 E C 1.943 178.539 176.600 -0.007 0.000 0.984 96 E CA 0.727 57.131 56.400 0.007 0.000 0.806 96 E CB -0.952 28.756 29.700 0.014 0.000 0.750 96 E HN 0.176 nan 8.360 nan 0.000 0.458 97 L N 1.431 122.647 121.223 -0.013 0.000 2.046 97 L HA -0.140 4.207 4.340 0.012 0.000 0.208 97 L C 2.255 179.083 176.870 -0.071 0.000 1.077 97 L CA 1.614 56.434 54.840 -0.033 0.000 0.747 97 L CB -0.236 41.782 42.059 -0.068 0.000 0.896 97 L HN -0.072 nan 8.230 nan 0.000 0.432 98 R N -0.406 120.060 120.500 -0.056 0.000 2.091 98 R HA -0.198 4.149 4.340 0.012 0.000 0.238 98 R C 2.246 178.577 176.300 0.052 0.000 1.136 98 R CA 1.910 58.024 56.100 0.022 0.000 0.959 98 R CB -0.327 30.056 30.300 0.139 0.000 0.856 98 R HN 0.397 nan 8.270 nan 0.000 0.437 99 K N 0.020 120.435 120.400 0.024 0.000 2.097 99 K HA -0.087 4.240 4.320 0.012 0.000 0.206 99 K C 2.046 178.595 176.600 -0.084 0.000 1.049 99 K CA 1.222 57.512 56.287 0.006 0.000 0.933 99 K CB -0.063 32.438 32.500 0.001 0.000 0.717 99 K HN -0.006 nan 8.250 nan 0.000 0.442 100 V N 0.721 120.545 119.914 -0.151 0.000 2.343 100 V HA -0.219 3.908 4.120 0.012 0.000 0.247 100 V C 1.911 177.611 176.094 -0.656 0.000 1.051 100 V CA 1.637 63.703 62.300 -0.390 0.000 1.036 100 V CB -0.470 31.147 31.823 -0.343 0.000 0.654 100 V HN 0.163 nan 8.190 nan 0.000 0.451 101 F N 0.571 120.118 119.950 -0.670 0.000 2.234 101 F HA -0.106 4.428 4.527 0.012 0.000 0.299 101 F C 2.246 177.796 175.800 -0.417 0.000 1.087 101 F CA 1.317 58.878 58.000 -0.731 0.000 1.340 101 F CB -0.562 37.624 39.000 -1.357 0.000 1.031 101 F HN 0.225 nan 8.300 nan 0.000 0.500 102 D N -0.425 119.962 120.400 -0.021 0.000 2.123 102 D HA -0.167 4.481 4.640 0.012 0.000 0.196 102 D C 2.473 178.808 176.300 0.059 0.000 0.992 102 D CA 1.833 55.937 54.000 0.174 0.000 0.833 102 D CB -0.629 40.282 40.800 0.184 0.000 0.954 102 D HN 0.303 nan 8.370 nan 0.000 0.455 103 S N 0.210 115.867 115.700 -0.071 0.000 2.382 103 S HA -0.167 4.311 4.470 0.012 0.000 0.228 103 S C 2.062 176.682 174.600 0.033 0.000 1.027 103 S CA 0.629 58.797 58.200 -0.055 0.000 0.991 103 S CB -0.729 62.403 63.200 -0.114 0.000 0.823 103 S HN 0.045 nan 8.310 nan 0.000 0.469 104 F N 2.140 122.045 119.950 -0.075 0.000 2.126 104 F HA -0.012 4.522 4.527 0.012 0.000 0.299 104 F C 2.688 178.460 175.800 -0.046 0.000 1.096 104 F CA -0.021 57.912 58.000 -0.111 0.000 1.255 104 F CB -1.399 37.445 39.000 -0.260 0.000 0.997 104 F HN 0.080 nan 8.300 nan 0.000 0.479 105 V N 0.078 120.116 119.914 0.206 0.000 2.287 105 V HA -0.290 3.837 4.120 0.012 0.000 0.248 105 V C 2.220 178.392 176.094 0.129 0.000 1.053 105 V CA 2.084 64.499 62.300 0.190 0.000 1.027 105 V CB -0.701 31.290 31.823 0.279 0.000 0.646 105 V HN 0.313 nan 8.190 nan 0.000 0.447 106 E N 0.311 120.579 120.200 0.113 0.000 2.118 106 E HA -0.165 4.192 4.350 0.012 0.000 0.195 106 E C 2.098 178.733 176.600 0.059 0.000 0.992 106 E CA 1.252 57.697 56.400 0.077 0.000 0.804 106 E CB -0.427 29.310 29.700 0.063 0.000 0.741 106 E HN 0.641 nan 8.360 nan 0.000 0.458 107 G N -0.181 108.659 108.800 0.066 0.000 3.124 107 G HA2 0.138 4.105 3.960 0.012 0.000 0.212 107 G HA3 0.138 4.105 3.960 0.012 0.000 0.212 107 G C 0.969 175.876 174.900 0.013 0.000 1.181 107 G CA 0.172 45.294 45.100 0.037 0.000 0.803 107 G HN 0.375 nan 8.290 nan 0.000 0.529 108 G N 0.961 109.779 108.800 0.029 0.000 2.225 108 G HA2 -0.315 3.652 3.960 0.012 0.000 0.267 108 G HA3 -0.315 3.652 3.960 0.012 0.000 0.267 108 G C 0.751 175.641 174.900 -0.017 0.000 1.024 108 G CA 0.579 45.687 45.100 0.014 0.000 0.784 108 G HN 1.039 nan 8.290 nan 0.000 0.507 109 R N -0.959 119.527 120.500 -0.024 0.000 2.734 109 R HA 0.547 4.895 4.340 0.012 0.000 0.395 109 R C 0.461 176.728 176.300 -0.055 0.000 1.096 109 R CA -0.942 55.094 56.100 -0.107 0.000 1.071 109 R CB 0.276 30.379 30.300 -0.328 0.000 1.348 109 R HN 0.374 nan 8.270 nan 0.000 0.600 110 L N 2.505 123.737 121.223 0.013 0.000 2.640 110 L HA 0.112 4.459 4.340 0.012 0.000 0.280 110 L C -2.296 174.509 176.870 -0.109 0.000 1.229 110 L CA -0.945 53.898 54.840 0.005 0.000 0.919 110 L CB 0.168 42.298 42.059 0.119 0.000 1.168 110 L HN 0.213 nan 8.230 nan 0.000 0.496 111 P HA 0.082 nan 4.420 nan 0.000 0.269 111 P C 0.318 177.465 177.300 -0.255 0.000 1.209 111 P CA 0.040 62.855 63.100 -0.475 0.000 0.776 111 P CB 0.551 31.815 31.700 -0.728 0.000 0.876 112 T N 0.008 114.366 114.554 -0.327 0.000 3.023 112 T HA 0.234 4.591 4.350 0.012 0.000 0.266 112 T C 0.624 174.982 174.700 -0.569 0.000 1.093 112 T CA 1.016 62.916 62.100 -0.334 0.000 1.129 112 T CB -0.002 68.698 68.868 -0.280 0.000 0.899 112 T HN 0.580 nan 8.240 nan 0.000 0.491 113 A N 0.583 122.998 122.820 -0.675 0.000 2.594 113 A HA 0.713 5.040 4.320 0.012 0.000 0.295 113 A C -2.044 175.332 177.584 -0.347 0.000 1.071 113 A CA -0.807 50.881 52.037 -0.582 0.000 0.685 113 A CB 1.268 19.538 19.000 -1.218 0.000 1.285 113 A HN 0.179 nan 8.150 nan 0.000 0.405 114 L N 2.007 123.192 121.223 -0.062 0.000 2.298 114 L HA 0.709 5.056 4.340 0.012 0.000 0.284 114 L C -1.210 175.746 176.870 0.143 0.000 1.013 114 L CA -0.392 54.495 54.840 0.077 0.000 0.824 114 L CB 1.457 43.647 42.059 0.218 0.000 1.221 114 L HN 0.423 nan 8.230 nan 0.000 0.418 115 V N 6.317 126.293 119.914 0.103 0.000 2.347 115 V HA 0.526 4.653 4.120 0.012 0.000 0.280 115 V C 0.176 176.379 176.094 0.183 0.000 1.021 115 V CA -0.382 62.040 62.300 0.202 0.000 0.847 115 V CB 1.536 33.477 31.823 0.197 0.000 0.990 115 V HN 0.679 nan 8.190 nan 0.000 0.444 116 V N 2.355 122.412 119.914 0.238 0.000 3.211 116 V HA 0.845 4.972 4.120 0.012 0.000 0.319 116 V C -0.170 176.004 176.094 0.134 0.000 1.096 116 V CA -0.624 61.773 62.300 0.162 0.000 1.029 116 V CB 1.984 33.875 31.823 0.113 0.000 1.137 116 V HN 0.826 nan 8.190 nan 0.000 0.453 117 D N 0.689 121.138 120.400 0.083 0.000 2.595 117 D HA 0.330 4.977 4.640 0.012 0.000 0.268 117 D C 0.984 177.243 176.300 -0.069 0.000 1.181 117 D CA -0.254 53.754 54.000 0.014 0.000 1.085 117 D CB 0.224 40.996 40.800 -0.046 0.000 1.186 117 D HN 0.479 nan 8.370 nan 0.000 0.621 118 L N -2.637 118.444 121.223 -0.236 0.000 2.265 118 L HA 0.154 4.501 4.340 0.012 0.000 0.215 118 L C 1.075 177.844 176.870 -0.168 0.000 1.117 118 L CA 1.050 55.761 54.840 -0.215 0.000 0.782 118 L CB -1.599 40.096 42.059 -0.607 0.000 0.914 118 L HN 0.274 nan 8.230 nan 0.000 0.441 119 F N 0.259 120.300 119.950 0.152 0.000 2.654 119 F HA 0.547 5.080 4.527 0.011 0.000 0.303 119 F C 1.872 177.727 175.800 0.092 0.000 1.099 119 F CA -0.215 57.891 58.000 0.176 0.000 1.270 119 F CB 0.104 39.209 39.000 0.176 0.000 1.024 119 F HN 0.125 nan 8.300 nan 0.000 0.548 120 G N -0.376 108.514 108.800 0.150 0.000 3.805 120 G HA2 0.042 4.010 3.960 0.012 0.000 0.290 120 G HA3 0.042 4.010 3.960 0.012 0.000 0.290 120 G C 1.347 176.175 174.900 -0.121 0.000 1.077 120 G CA 0.516 45.649 45.100 0.056 0.000 0.852 120 G HN 0.290 nan 8.290 nan 0.000 0.531 121 T N -2.449 111.974 114.554 -0.219 0.000 2.977 121 T HA -0.114 4.243 4.350 0.012 0.000 0.271 121 T C 1.504 175.903 174.700 -0.501 0.000 1.105 121 T CA 1.318 62.971 62.100 -0.744 0.000 1.116 121 T CB -0.050 68.445 68.868 -0.621 0.000 0.878 121 T HN 0.060 nan 8.240 nan 0.000 0.509 122 D N 1.776 122.118 120.400 -0.097 0.000 2.264 122 D HA 0.112 4.759 4.640 0.012 0.000 0.208 122 D C 2.281 178.599 176.300 0.030 0.000 0.966 122 D CA 1.011 55.040 54.000 0.048 0.000 0.864 122 D CB -0.511 40.372 40.800 0.139 0.000 0.933 122 D HN 0.611 nan 8.370 nan 0.000 0.499 123 A N 0.348 123.160 122.820 -0.014 0.000 2.131 123 A HA -0.173 4.154 4.320 0.012 0.000 0.220 123 A C 1.601 179.283 177.584 0.163 0.000 1.158 123 A CA 0.599 52.657 52.037 0.036 0.000 0.665 123 A CB -0.805 18.218 19.000 0.039 0.000 0.795 123 A HN 0.113 nan 8.150 nan 0.000 0.460 124 F N 0.951 120.911 119.950 0.016 0.000 2.307 124 F HA -0.147 4.388 4.527 0.012 0.000 0.301 124 F C 1.765 177.562 175.800 -0.005 0.000 1.076 124 F CA 0.846 58.851 58.000 0.007 0.000 1.383 124 F CB -0.952 38.062 39.000 0.024 0.000 1.055 124 F HN 0.280 nan 8.300 nan 0.000 0.526 125 D N 0.036 120.552 120.400 0.193 0.000 2.117 125 D HA -0.131 4.516 4.640 0.012 0.000 0.197 125 D C 2.542 178.871 176.300 0.049 0.000 0.987 125 D CA 1.150 55.212 54.000 0.104 0.000 0.829 125 D CB -0.540 40.310 40.800 0.083 0.000 0.961 125 D HN 0.130 nan 8.370 nan 0.000 0.460 126 V N 1.296 121.207 119.914 -0.005 0.000 2.379 126 V HA -0.168 3.959 4.120 0.012 0.000 0.245 126 V C 2.532 178.557 176.094 -0.115 0.000 1.044 126 V CA 1.570 63.810 62.300 -0.101 0.000 1.036 126 V CB -0.872 30.741 31.823 -0.351 0.000 0.664 126 V HN 0.167 nan 8.190 nan 0.000 0.453 127 A N 0.202 122.955 122.820 -0.111 0.000 1.883 127 A HA -0.193 4.134 4.320 0.012 0.000 0.217 127 A C 2.418 180.030 177.584 0.047 0.000 1.186 127 A CA 2.391 54.429 52.037 0.001 0.000 0.624 127 A CB -0.838 18.183 19.000 0.035 0.000 0.822 127 A HN 0.327 nan 8.150 nan 0.000 0.444 128 V N 0.033 119.955 119.914 0.013 0.000 2.295 128 V HA -0.302 3.825 4.120 0.012 0.000 0.246 128 V C 2.386 178.390 176.094 -0.150 0.000 1.049 128 V CA 2.396 64.674 62.300 -0.037 0.000 1.024 128 V CB -1.055 30.762 31.823 -0.010 0.000 0.648 128 V HN 0.672 nan 8.190 nan 0.000 0.447 129 E N -0.406 119.733 120.200 -0.101 0.000 2.114 129 E HA -0.248 4.109 4.350 0.012 0.000 0.199 129 E C 1.733 178.090 176.600 -0.406 0.000 1.008 129 E CA 1.825 58.091 56.400 -0.223 0.000 0.810 129 E CB -0.231 29.401 29.700 -0.112 0.000 0.739 129 E HN 0.669 nan 8.360 nan 0.000 0.456 130 F N -0.454 119.400 119.950 -0.161 0.000 2.732 130 F HA 0.119 4.653 4.527 0.012 0.000 0.303 130 F C 0.072 175.912 175.800 0.066 0.000 1.110 130 F CA 0.051 58.057 58.000 0.011 0.000 1.355 130 F CB 0.199 39.358 39.000 0.264 0.000 1.081 130 F HN 0.008 nan 8.300 nan 0.000 0.565 131 H N -1.028 118.170 119.070 0.214 0.000 2.770 131 H HA -0.131 4.433 4.556 0.012 0.000 0.309 131 H C -0.462 174.986 175.328 0.201 0.000 1.206 131 H CA 0.231 56.379 56.048 0.167 0.000 1.147 131 H CB -1.966 27.877 29.762 0.135 0.000 1.422 131 H HN 0.023 nan 8.280 nan 0.000 0.420 132 V N 1.602 121.664 119.914 0.246 0.000 2.370 132 V HA 0.218 4.345 4.120 0.012 0.000 0.283 132 V C -1.732 174.407 176.094 0.076 0.000 1.023 132 V CA -1.546 60.865 62.300 0.186 0.000 0.857 132 V CB 1.844 33.841 31.823 0.290 0.000 0.985 132 V HN -0.001 nan 8.190 nan 0.000 0.443 133 P HA 0.096 nan 4.420 nan 0.000 0.260 133 P C -2.558 174.776 177.300 0.056 0.000 1.185 133 P CA -0.536 62.577 63.100 0.022 0.000 0.763 133 P CB -0.044 31.708 31.700 0.088 0.000 0.776 134 P HA 0.268 nan 4.420 nan 0.000 0.290 134 P C -1.314 175.826 177.300 -0.267 0.000 1.276 134 P CA -0.187 62.745 63.100 -0.280 0.000 0.808 134 P CB 0.894 31.965 31.700 -1.048 0.000 0.966 135 Y N 1.112 121.416 120.300 0.006 0.000 2.576 135 Y HA 0.528 5.085 4.550 0.012 0.000 0.346 135 Y C 0.382 176.419 175.900 0.230 0.000 1.018 135 Y CA -0.971 57.215 58.100 0.142 0.000 1.050 135 Y CB 2.261 40.893 38.460 0.287 0.000 1.280 135 Y HN 0.149 nan 8.280 nan 0.000 0.474 136 I N 2.477 123.224 120.570 0.295 0.000 2.433 136 I HA 0.239 4.416 4.170 0.012 0.000 0.292 136 I C -1.216 175.010 176.117 0.182 0.000 1.001 136 I CA -0.697 60.711 61.300 0.180 0.000 1.119 136 I CB 1.521 39.475 38.000 -0.078 0.000 1.289 136 I HN 0.424 nan 8.210 nan 0.000 0.438 137 F N 6.986 126.928 119.950 -0.013 0.000 2.405 137 F HA 0.339 4.873 4.527 0.012 0.000 0.355 137 F C -0.893 174.872 175.800 -0.058 0.000 1.121 137 F CA -0.415 57.516 58.000 -0.115 0.000 1.112 137 F CB 0.588 39.411 39.000 -0.296 0.000 1.126 137 F HN 0.330 nan 8.300 nan 0.000 0.481 138 Y N 9.404 129.355 120.300 -0.582 0.000 2.417 138 Y HA 0.388 4.945 4.550 0.012 0.000 0.336 138 Y C -1.899 173.710 175.900 -0.485 0.000 0.961 138 Y CA -2.625 55.213 58.100 -0.436 0.000 1.215 138 Y CB 1.156 39.389 38.460 -0.378 0.000 1.120 138 Y HN 0.429 nan 8.280 nan 0.000 0.499 139 P HA 0.048 nan 4.420 nan 0.000 0.253 139 P C 0.164 177.428 177.300 -0.060 0.000 1.260 139 P CA 0.537 63.583 63.100 -0.090 0.000 0.800 139 P CB 0.739 32.528 31.700 0.148 0.000 1.162 140 T N -0.976 113.338 114.554 -0.399 0.000 2.604 140 T HA 0.417 4.774 4.350 0.012 0.000 0.267 140 T C -0.475 173.872 174.700 -0.589 0.000 0.923 140 T CA -0.128 61.687 62.100 -0.474 0.000 1.077 140 T CB 0.833 69.465 68.868 -0.393 0.000 1.392 140 T HN -0.006 nan 8.240 nan 0.000 0.531 141 T N 0.019 114.035 114.554 -0.896 0.000 2.813 141 T HA 0.523 4.880 4.350 0.012 0.000 0.297 141 T C 1.544 176.024 174.700 -0.365 0.000 1.036 141 T CA 0.083 61.652 62.100 -0.886 0.000 1.044 141 T CB 0.497 68.752 68.868 -1.022 0.000 0.993 141 T HN 0.735 nan 8.240 nan 0.000 0.535 142 A N 1.425 124.066 122.820 -0.298 0.000 1.969 142 A HA -0.077 4.250 4.320 0.012 0.000 0.218 142 A C 2.421 179.876 177.584 -0.214 0.000 1.169 142 A CA 1.200 53.101 52.037 -0.226 0.000 0.635 142 A CB -0.980 17.927 19.000 -0.154 0.000 0.810 142 A HN 0.926 nan 8.150 nan 0.000 0.445 143 N N 0.068 118.636 118.700 -0.219 0.000 2.084 143 N HA -0.135 4.613 4.740 0.012 0.000 0.190 143 N C 1.705 177.146 175.510 -0.116 0.000 1.030 143 N CA 1.875 54.828 53.050 -0.161 0.000 0.849 143 N CB -0.141 38.245 38.487 -0.168 0.000 1.012 143 N HN 0.301 nan 8.380 nan 0.000 0.423 144 V N 1.712 121.535 119.914 -0.150 0.000 2.453 144 V HA -0.146 3.981 4.120 0.012 0.000 0.247 144 V C 2.376 178.449 176.094 -0.034 0.000 1.048 144 V CA 0.690 62.966 62.300 -0.039 0.000 1.049 144 V CB -0.449 31.325 31.823 -0.083 0.000 0.672 144 V HN 0.208 nan 8.190 nan 0.000 0.457 145 L N 0.634 121.678 121.223 -0.299 0.000 2.013 145 L HA -0.203 4.145 4.340 0.012 0.000 0.212 145 L C 2.531 179.260 176.870 -0.234 0.000 1.073 145 L CA 2.343 56.790 54.840 -0.655 0.000 0.753 145 L CB -0.825 40.686 42.059 -0.913 0.000 0.890 145 L HN 0.310 nan 8.230 nan 0.000 0.432 146 S N -0.763 114.849 115.700 -0.146 0.000 2.359 146 S HA -0.244 4.233 4.470 0.012 0.000 0.224 146 S C 1.808 176.401 174.600 -0.012 0.000 1.035 146 S CA 1.678 59.829 58.200 -0.082 0.000 1.018 146 S CB -0.811 62.333 63.200 -0.093 0.000 0.876 146 S HN 0.566 nan 8.310 nan 0.000 0.448 147 F N 1.546 121.447 119.950 -0.081 0.000 2.065 147 F HA -0.184 4.351 4.527 0.012 0.000 0.298 147 F C 1.848 177.656 175.800 0.014 0.000 1.112 147 F CA 1.451 59.411 58.000 -0.067 0.000 1.212 147 F CB -0.400 38.540 39.000 -0.101 0.000 0.975 147 F HN 0.097 nan 8.300 nan 0.000 0.476 148 F N 0.506 120.447 119.950 -0.015 0.000 2.095 148 F HA -0.214 4.320 4.527 0.012 0.000 0.298 148 F C 2.265 177.865 175.800 -0.334 0.000 1.104 148 F CA 1.516 59.400 58.000 -0.193 0.000 1.232 148 F CB -1.181 37.680 39.000 -0.230 0.000 0.987 148 F HN -0.051 nan 8.300 nan 0.000 0.475 149 L N -1.279 119.924 121.223 -0.034 0.000 2.131 149 L HA -0.242 4.105 4.340 0.012 0.000 0.210 149 L C 2.285 179.100 176.870 -0.093 0.000 1.092 149 L CA 1.491 56.294 54.840 -0.062 0.000 0.759 149 L CB -0.694 41.355 42.059 -0.017 0.000 0.903 149 L HN 0.187 nan 8.230 nan 0.000 0.435 150 H N -0.596 118.323 119.070 -0.251 0.000 2.535 150 H HA -0.076 4.487 4.556 0.012 0.000 0.273 150 H C 1.804 176.909 175.328 -0.373 0.000 0.983 150 H CA 0.497 56.370 56.048 -0.292 0.000 1.238 150 H CB 0.293 29.856 29.762 -0.330 0.000 1.412 150 H HN 0.099 nan 8.280 nan 0.000 0.562 151 L N 1.173 122.102 121.223 -0.489 0.000 2.012 151 L HA -0.030 4.317 4.340 0.012 0.000 0.210 151 L C -0.836 175.818 176.870 -0.360 0.000 1.073 151 L CA 1.624 56.138 54.840 -0.545 0.000 0.748 151 L CB -1.073 40.668 42.059 -0.530 0.000 0.891 151 L HN 0.200 nan 8.230 nan 0.000 0.431 152 P HA -0.249 nan 4.420 nan 0.000 0.216 152 P C 1.494 178.665 177.300 -0.216 0.000 1.154 152 P CA 1.808 64.783 63.100 -0.207 0.000 0.865 152 P CB -0.084 31.514 31.700 -0.169 0.000 0.789 153 K N -0.671 119.533 120.400 -0.328 0.000 2.025 153 K HA -0.132 4.195 4.320 0.012 0.000 0.207 153 K C 2.011 178.394 176.600 -0.361 0.000 1.049 153 K CA 0.957 57.040 56.287 -0.341 0.000 0.933 153 K CB -0.764 31.488 32.500 -0.413 0.000 0.714 153 K HN -0.067 nan 8.250 nan 0.000 0.438 154 L N 2.168 123.047 121.223 -0.575 0.000 2.013 154 L HA -0.236 4.111 4.340 0.012 0.000 0.212 154 L C 1.862 178.739 176.870 0.012 0.000 1.073 154 L CA 2.337 57.007 54.840 -0.283 0.000 0.753 154 L CB -0.745 41.102 42.059 -0.355 0.000 0.890 154 L HN 0.312 nan 8.230 nan 0.000 0.432 155 D N -1.153 119.267 120.400 0.033 0.000 2.123 155 D HA -0.265 4.382 4.640 0.012 0.000 0.196 155 D C 2.134 178.477 176.300 0.073 0.000 0.992 155 D CA 1.530 55.633 54.000 0.171 0.000 0.833 155 D CB -0.069 40.820 40.800 0.147 0.000 0.954 155 D HN 0.535 nan 8.370 nan 0.000 0.455 156 E N -1.182 119.017 120.200 -0.002 0.000 2.072 156 E HA -0.140 4.217 4.350 0.012 0.000 0.191 156 E C 1.775 178.374 176.600 -0.001 0.000 0.985 156 E CA 1.602 57.994 56.400 -0.012 0.000 0.801 156 E CB 0.016 29.691 29.700 -0.042 0.000 0.750 156 E HN 0.483 nan 8.360 nan 0.000 0.452 157 T N -2.445 112.109 114.554 -0.000 0.000 3.057 157 T HA 0.142 4.499 4.350 0.012 0.000 0.254 157 T C 0.563 175.292 174.700 0.047 0.000 1.094 157 T CA -0.201 61.909 62.100 0.017 0.000 1.088 157 T CB 0.497 69.372 68.868 0.012 0.000 0.934 157 T HN -0.133 nan 8.240 nan 0.000 0.497 158 V N 1.556 121.518 119.914 0.081 0.000 2.495 158 V HA 0.522 4.649 4.120 0.012 0.000 0.298 158 V C 0.314 176.424 176.094 0.027 0.000 1.031 158 V CA -0.617 61.745 62.300 0.103 0.000 0.871 158 V CB 1.960 33.938 31.823 0.259 0.000 0.988 158 V HN 0.298 nan 8.190 nan 0.000 0.432 159 S N 1.330 117.017 115.700 -0.022 0.000 2.603 159 S HA 0.107 4.584 4.470 0.012 0.000 0.232 159 S C 0.528 175.050 174.600 -0.129 0.000 1.016 159 S CA -0.211 57.945 58.200 -0.072 0.000 0.976 159 S CB 0.278 63.451 63.200 -0.044 0.000 0.921 159 S HN 0.921 nan 8.310 nan 0.000 0.516 160 C N 1.586 120.803 119.300 -0.140 0.000 2.347 160 C HA 0.626 5.093 4.460 0.012 0.000 0.366 160 C C 0.417 175.195 174.990 -0.352 0.000 1.241 160 C CA -1.319 57.591 59.018 -0.180 0.000 2.360 160 C CB 0.134 27.810 27.740 -0.108 0.000 2.290 160 C HN 0.251 nan 8.230 nan 0.000 0.587 161 E N 0.423 120.429 120.200 -0.324 0.000 2.413 161 E HA 0.087 4.444 4.350 0.012 0.000 0.263 161 E C 0.503 176.906 176.600 -0.328 0.000 1.015 161 E CA 0.138 56.284 56.400 -0.423 0.000 0.916 161 E CB 0.235 29.785 29.700 -0.250 0.000 0.947 161 E HN 0.688 nan 8.360 nan 0.000 0.440 162 F N 1.576 121.474 119.950 -0.088 0.000 2.216 162 F HA -0.145 4.389 4.527 0.012 0.000 0.300 162 F C 2.379 178.029 175.800 -0.250 0.000 1.085 162 F CA 1.150 59.073 58.000 -0.128 0.000 1.326 162 F CB -0.555 38.410 39.000 -0.058 0.000 1.027 162 F HN 0.482 nan 8.300 nan 0.000 0.497 163 R N 0.642 121.114 120.500 -0.047 0.000 2.249 163 R HA -0.146 4.201 4.340 0.012 0.000 0.230 163 R C 0.993 177.247 176.300 -0.078 0.000 1.121 163 R CA 1.534 57.578 56.100 -0.092 0.000 0.997 163 R CB -0.744 29.516 30.300 -0.067 0.000 0.867 163 R HN 0.246 nan 8.270 nan 0.000 0.465 164 E N 1.204 121.366 120.200 -0.064 0.000 2.478 164 E HA 0.109 4.466 4.350 0.012 0.000 0.194 164 E C 0.497 177.079 176.600 -0.030 0.000 1.045 164 E CA 0.026 56.396 56.400 -0.051 0.000 0.868 164 E CB 0.084 29.750 29.700 -0.057 0.000 0.885 164 E HN 0.388 nan 8.360 nan 0.000 0.505 165 L N 1.867 123.078 121.223 -0.019 0.000 2.453 165 L HA 0.006 4.353 4.340 0.012 0.000 0.272 165 L C 1.741 178.603 176.870 -0.014 0.000 1.182 165 L CA 0.259 55.104 54.840 0.008 0.000 0.858 165 L CB 0.562 42.646 42.059 0.042 0.000 1.120 165 L HN 0.043 nan 8.230 nan 0.000 0.474 166 T N -1.829 112.726 114.554 0.001 0.000 3.044 166 T HA 0.152 4.510 4.350 0.012 0.000 0.250 166 T C 0.575 175.277 174.700 0.003 0.000 1.081 166 T CA -0.058 62.039 62.100 -0.005 0.000 1.040 166 T CB 0.172 69.038 68.868 -0.004 0.000 0.962 166 T HN 0.521 nan 8.240 nan 0.000 0.506 167 E N 2.731 122.943 120.200 0.019 0.000 2.195 167 E HA 0.396 4.753 4.350 0.012 0.000 0.271 167 E C -2.548 174.079 176.600 0.046 0.000 0.923 167 E CA -2.560 53.857 56.400 0.029 0.000 0.790 167 E CB 1.702 31.424 29.700 0.036 0.000 1.155 167 E HN 0.269 nan 8.360 nan 0.000 0.402 168 P HA 0.047 nan 4.420 nan 0.000 0.272 168 P C -0.610 176.771 177.300 0.134 0.000 1.223 168 P CA -0.513 62.637 63.100 0.084 0.000 0.784 168 P CB 0.693 32.428 31.700 0.059 0.000 0.923 169 L N 2.953 124.324 121.223 0.247 0.000 2.367 169 L HA 0.373 4.720 4.340 0.012 0.000 0.275 169 L C 0.057 176.986 176.870 0.098 0.000 1.129 169 L CA 0.294 55.261 54.840 0.211 0.000 0.839 169 L CB -0.037 42.217 42.059 0.325 0.000 1.133 169 L HN 0.397 nan 8.230 nan 0.000 0.453 170 M N 6.545 126.157 119.600 0.020 0.000 1.956 170 M HA 0.370 4.857 4.480 0.012 0.000 0.256 170 M C -1.524 174.730 176.300 -0.076 0.000 0.869 170 M CA -0.392 54.898 55.300 -0.017 0.000 0.886 170 M CB 0.471 33.067 32.600 -0.006 0.000 1.739 170 M HN 0.549 nan 8.290 nan 0.000 0.381 171 L N 3.909 125.061 121.223 -0.118 0.000 2.473 171 L HA 0.350 4.697 4.340 0.012 0.000 0.268 171 L C -1.921 174.875 176.870 -0.124 0.000 1.215 171 L CA -1.750 52.978 54.840 -0.187 0.000 0.823 171 L CB -0.015 41.905 42.059 -0.232 0.000 1.099 171 L HN 0.393 nan 8.230 nan 0.000 0.483 172 P HA -0.039 nan 4.420 nan 0.000 0.260 172 P C 0.671 177.926 177.300 -0.075 0.000 1.172 172 P CA 1.065 64.115 63.100 -0.083 0.000 0.760 172 P CB 0.438 32.091 31.700 -0.078 0.000 0.773 173 G N 1.611 110.374 108.800 -0.061 0.000 2.189 173 G HA2 -0.278 3.689 3.960 0.012 0.000 0.267 173 G HA3 -0.278 3.689 3.960 0.012 0.000 0.267 173 G C 0.225 175.083 174.900 -0.070 0.000 0.975 173 G CA -0.006 45.057 45.100 -0.061 0.000 0.644 173 G HN 0.649 nan 8.290 nan 0.000 0.537 174 C N -0.307 118.952 119.300 -0.069 0.000 2.391 174 C HA 0.701 5.168 4.460 0.012 0.000 0.339 174 C C 1.209 176.169 174.990 -0.050 0.000 1.205 174 C CA -0.560 58.417 59.018 -0.067 0.000 1.937 174 C CB 1.523 29.221 27.740 -0.069 0.000 2.341 174 C HN 0.536 nan 8.230 nan 0.000 0.516 175 V N 5.920 125.805 119.914 -0.047 0.000 2.673 175 V HA 0.200 4.327 4.120 0.012 0.000 0.303 175 V C -1.708 174.380 176.094 -0.009 0.000 1.046 175 V CA -0.807 61.475 62.300 -0.030 0.000 1.126 175 V CB 1.074 32.879 31.823 -0.031 0.000 0.934 175 V HN 0.832 nan 8.190 nan 0.000 0.487 176 P HA 0.177 nan 4.420 nan 0.000 0.268 176 P C -1.120 176.212 177.300 0.054 0.000 1.205 176 P CA 0.115 63.233 63.100 0.031 0.000 0.771 176 P CB 0.943 32.657 31.700 0.023 0.000 0.858 177 V N 2.062 122.046 119.914 0.118 0.000 2.638 177 V HA 0.503 4.630 4.120 0.012 0.000 0.306 177 V C 0.346 176.565 176.094 0.209 0.000 1.052 177 V CA -1.058 61.338 62.300 0.160 0.000 0.885 177 V CB 1.772 33.717 31.823 0.202 0.000 0.999 177 V HN 0.755 nan 8.190 nan 0.000 0.424 178 A N 3.046 125.908 122.820 0.070 0.000 2.407 178 A HA 0.564 4.891 4.320 0.012 0.000 0.248 178 A C 1.572 178.964 177.584 -0.321 0.000 1.082 178 A CA 0.471 52.477 52.037 -0.053 0.000 0.785 178 A CB 0.482 19.445 19.000 -0.062 0.000 1.020 178 A HN 1.287 nan 8.150 nan 0.000 0.489 179 G N 1.332 109.793 108.800 -0.565 0.000 2.469 179 G HA2 -0.306 3.661 3.960 0.012 0.000 0.220 179 G HA3 -0.306 3.661 3.960 0.012 0.000 0.220 179 G C 1.373 175.815 174.900 -0.764 0.000 1.136 179 G CA 1.233 45.583 45.100 -1.251 0.000 0.759 179 G HN 0.950 nan 8.290 nan 0.000 0.562 180 K N -0.136 120.063 120.400 -0.336 0.000 2.442 180 K HA -0.000 4.327 4.320 0.012 0.000 0.198 180 K C 0.798 177.336 176.600 -0.103 0.000 1.042 180 K CA 1.446 57.634 56.287 -0.166 0.000 0.958 180 K CB 0.112 32.552 32.500 -0.100 0.000 0.766 180 K HN 0.096 nan 8.250 nan 0.000 0.474 181 D N 0.099 120.434 120.400 -0.108 0.000 2.369 181 D HA 0.101 4.748 4.640 0.012 0.000 0.211 181 D C -0.192 176.170 176.300 0.105 0.000 1.077 181 D CA -0.132 53.868 54.000 -0.001 0.000 0.842 181 D CB 0.080 40.884 40.800 0.007 0.000 0.947 181 D HN 0.007 nan 8.370 nan 0.000 0.509 182 F N 1.923 121.818 119.950 -0.090 0.000 2.589 182 F HA 0.029 4.563 4.527 0.011 0.000 0.352 182 F C 1.472 177.177 175.800 -0.160 0.000 1.168 182 F CA -1.360 56.497 58.000 -0.237 0.000 1.353 182 F CB -0.258 38.596 39.000 -0.243 0.000 1.116 182 F HN -0.106 nan 8.300 nan 0.000 0.608 183 L N 0.180 121.371 121.223 -0.052 0.000 2.573 183 L HA 0.023 4.370 4.340 0.012 0.000 0.290 183 L C 0.938 177.891 176.870 0.138 0.000 1.247 183 L CA -0.632 54.227 54.840 0.032 0.000 0.876 183 L CB 0.182 42.257 42.059 0.027 0.000 1.123 183 L HN 0.451 nan 8.230 nan 0.000 0.505 184 D N 2.657 123.151 120.400 0.156 0.000 2.157 184 D HA -0.156 4.491 4.640 0.012 0.000 0.191 184 D C -0.524 175.888 176.300 0.186 0.000 1.004 184 D CA 2.312 56.413 54.000 0.167 0.000 0.854 184 D CB -1.223 39.685 40.800 0.181 0.000 0.936 184 D HN 0.684 nan 8.370 nan 0.000 0.446 185 P HA 0.012 nan 4.420 nan 0.000 0.230 185 P C 0.648 178.158 177.300 0.351 0.000 1.158 185 P CA 1.032 64.272 63.100 0.233 0.000 0.769 185 P CB 0.117 31.944 31.700 0.210 0.000 0.807 186 A N -0.341 122.710 122.820 0.386 0.000 2.208 186 A HA -0.039 4.288 4.320 0.012 0.000 0.209 186 A C 2.095 179.917 177.584 0.398 0.000 1.161 186 A CA 0.686 53.052 52.037 0.549 0.000 0.782 186 A CB -0.613 18.729 19.000 0.571 0.000 0.816 186 A HN 0.026 nan 8.150 nan 0.000 0.477 187 Q N -0.085 119.864 119.800 0.248 0.000 2.432 187 Q HA 0.002 4.349 4.340 0.012 0.000 0.205 187 Q C -0.528 175.497 176.000 0.041 0.000 0.945 187 Q CA 0.652 56.543 55.803 0.148 0.000 0.924 187 Q CB 0.232 29.038 28.738 0.112 0.000 1.016 187 Q HN 0.635 nan 8.270 nan 0.000 0.503 188 D N -0.469 119.946 120.400 0.025 0.000 2.336 188 D HA 0.171 4.818 4.640 0.012 0.000 0.248 188 D C 0.260 176.506 176.300 -0.090 0.000 1.326 188 D CA -0.224 53.752 54.000 -0.040 0.000 0.973 188 D CB 0.512 41.318 40.800 0.010 0.000 1.255 188 D HN -0.154 nan 8.370 nan 0.000 0.558 189 R N 1.643 121.970 120.500 -0.287 0.000 2.285 189 R HA -0.011 4.336 4.340 0.012 0.000 0.213 189 R C 1.361 177.610 176.300 -0.086 0.000 1.068 189 R CA 0.857 56.692 56.100 -0.442 0.000 1.004 189 R CB 0.412 30.287 30.300 -0.708 0.000 0.873 189 R HN 0.253 nan 8.270 nan 0.000 0.467 190 K N 0.210 120.574 120.400 -0.061 0.000 2.365 190 K HA -0.021 4.306 4.320 0.012 0.000 0.197 190 K C 0.142 176.757 176.600 0.025 0.000 1.042 190 K CA 0.316 56.594 56.287 -0.014 0.000 0.987 190 K CB 0.135 32.616 32.500 -0.032 0.000 0.779 190 K HN 0.104 nan 8.250 nan 0.000 0.484 191 D N 0.327 120.760 120.400 0.056 0.000 2.313 191 D HA -0.002 4.645 4.640 0.012 0.000 0.247 191 D C 0.432 176.790 176.300 0.096 0.000 1.094 191 D CA -0.236 53.809 54.000 0.074 0.000 0.925 191 D CB 1.109 41.960 40.800 0.085 0.000 1.188 191 D HN -0.120 nan 8.370 nan 0.000 0.430 192 D N 1.970 122.419 120.400 0.081 0.000 2.310 192 D HA -0.081 4.566 4.640 0.012 0.000 0.212 192 D C 1.737 178.135 176.300 0.162 0.000 0.965 192 D CA 0.584 54.620 54.000 0.059 0.000 0.879 192 D CB -0.173 40.711 40.800 0.140 0.000 0.921 192 D HN 0.439 nan 8.370 nan 0.000 0.510 193 A N 0.194 123.128 122.820 0.190 0.000 1.908 193 A HA -0.246 4.081 4.320 0.012 0.000 0.218 193 A C 2.154 179.863 177.584 0.209 0.000 1.181 193 A CA 1.183 53.340 52.037 0.200 0.000 0.627 193 A CB -0.946 18.139 19.000 0.142 0.000 0.818 193 A HN 0.329 nan 8.150 nan 0.000 0.445 194 Y N 0.831 121.183 120.300 0.087 0.000 2.200 194 Y HA -0.143 4.414 4.550 0.012 0.000 0.290 194 Y C 2.221 178.141 175.900 0.033 0.000 1.137 194 Y CA 2.030 60.182 58.100 0.086 0.000 1.163 194 Y CB -0.198 38.312 38.460 0.084 0.000 0.988 194 Y HN 0.278 nan 8.280 nan 0.000 0.518 195 K N -1.002 119.329 120.400 -0.115 0.000 2.063 195 K HA -0.243 4.085 4.320 0.012 0.000 0.208 195 K C 1.951 178.328 176.600 -0.371 0.000 1.048 195 K CA 2.135 58.220 56.287 -0.337 0.000 0.928 195 K CB -0.687 31.559 32.500 -0.423 0.000 0.713 195 K HN 0.424 nan 8.250 nan 0.000 0.442 196 W N 1.176 122.454 121.300 -0.037 0.000 2.388 196 W HA -0.123 4.544 4.660 0.011 0.000 0.294 196 W C 2.106 178.662 176.519 0.062 0.000 1.212 196 W CA -0.163 57.193 57.345 0.020 0.000 1.271 196 W CB -0.398 29.063 29.460 0.001 0.000 1.126 196 W HN 0.058 nan 8.180 nan 0.000 0.535 197 L N 0.551 121.891 121.223 0.196 0.000 1.989 197 L HA -0.220 4.127 4.340 0.012 0.000 0.211 197 L C 2.306 179.088 176.870 -0.147 0.000 1.071 197 L CA 1.913 56.808 54.840 0.092 0.000 0.749 197 L CB -1.474 40.602 42.059 0.028 0.000 0.890 197 L HN 0.089 nan 8.230 nan 0.000 0.431 198 L N -0.823 120.187 121.223 -0.354 0.000 2.012 198 L HA -0.254 4.093 4.340 0.012 0.000 0.210 198 L C 2.595 179.357 176.870 -0.180 0.000 1.073 198 L CA 2.362 56.968 54.840 -0.389 0.000 0.748 198 L CB -0.961 40.747 42.059 -0.585 0.000 0.891 198 L HN 0.634 nan 8.230 nan 0.000 0.431 199 H N -0.442 118.531 119.070 -0.163 0.000 2.319 199 H HA -0.166 4.397 4.556 0.012 0.000 0.299 199 H C 2.146 177.497 175.328 0.037 0.000 1.092 199 H CA 2.306 58.322 56.048 -0.053 0.000 1.302 199 H CB -0.170 29.591 29.762 -0.001 0.000 1.373 199 H HN 0.403 nan 8.280 nan 0.000 0.497 200 N N -0.558 118.216 118.700 0.124 0.000 2.104 200 N HA -0.154 4.593 4.740 0.012 0.000 0.190 200 N C 1.997 177.477 175.510 -0.050 0.000 1.024 200 N CA 2.156 55.276 53.050 0.116 0.000 0.853 200 N CB -0.479 38.206 38.487 0.330 0.000 1.008 200 N HN 0.683 nan 8.380 nan 0.000 0.424 201 T N -1.205 113.181 114.554 -0.281 0.000 2.915 201 T HA -0.003 4.354 4.350 0.012 0.000 0.269 201 T C 1.702 176.247 174.700 -0.259 0.000 1.071 201 T CA 0.880 62.654 62.100 -0.543 0.000 1.132 201 T CB -0.067 68.471 68.868 -0.550 0.000 0.878 201 T HN 0.141 nan 8.240 nan 0.000 0.479 202 K N 0.638 120.932 120.400 -0.177 0.000 2.288 202 K HA 0.115 4.443 4.320 0.012 0.000 0.201 202 K C 2.531 179.112 176.600 -0.032 0.000 1.048 202 K CA 0.573 56.794 56.287 -0.110 0.000 0.956 202 K CB -0.007 32.418 32.500 -0.125 0.000 0.746 202 K HN 0.364 nan 8.250 nan 0.000 0.461 203 R N -0.500 119.996 120.500 -0.006 0.000 2.275 203 R HA 0.011 4.358 4.340 0.012 0.000 0.199 203 R C 1.494 178.002 176.300 0.346 0.000 0.989 203 R CA 0.442 56.614 56.100 0.120 0.000 1.016 203 R CB -0.019 30.281 30.300 -0.000 0.000 0.918 203 R HN 0.344 nan 8.270 nan 0.000 0.473 204 Y N 2.267 122.608 120.300 0.068 0.000 2.256 204 Y HA -0.269 4.287 4.550 0.012 0.000 0.288 204 Y C 2.397 178.346 175.900 0.080 0.000 1.155 204 Y CA 1.075 59.239 58.100 0.106 0.000 1.203 204 Y CB -0.038 38.454 38.460 0.053 0.000 0.980 204 Y HN 0.112 nan 8.280 nan 0.000 0.530 205 K N 0.651 121.168 120.400 0.195 0.000 2.360 205 K HA -0.173 4.154 4.320 0.012 0.000 0.201 205 K C 0.982 177.614 176.600 0.053 0.000 1.046 205 K CA 1.712 58.050 56.287 0.086 0.000 0.945 205 K CB -0.278 32.251 32.500 0.048 0.000 0.750 205 K HN 0.430 nan 8.250 nan 0.000 0.464 206 E N 1.095 121.358 120.200 0.105 0.000 2.358 206 E HA 0.046 4.403 4.350 0.012 0.000 0.195 206 E C 0.288 176.777 176.600 -0.185 0.000 1.010 206 E CA 0.057 56.467 56.400 0.016 0.000 0.856 206 E CB 0.186 29.970 29.700 0.141 0.000 0.795 206 E HN 0.422 nan 8.360 nan 0.000 0.504 207 A N 1.554 124.301 122.820 -0.122 0.000 2.477 207 A HA -0.013 4.314 4.320 0.012 0.000 0.246 207 A C 0.769 178.147 177.584 -0.344 0.000 1.078 207 A CA -0.106 51.741 52.037 -0.315 0.000 0.770 207 A CB 0.349 19.280 19.000 -0.116 0.000 1.011 207 A HN 0.109 nan 8.150 nan 0.000 0.494 208 E N 1.052 120.913 120.200 -0.565 0.000 2.274 208 E HA 0.133 4.490 4.350 0.012 0.000 0.194 208 E C 0.865 177.158 176.600 -0.511 0.000 0.996 208 E CA 0.813 56.884 56.400 -0.548 0.000 0.840 208 E CB 0.186 29.521 29.700 -0.608 0.000 0.772 208 E HN 0.839 nan 8.360 nan 0.000 0.491 209 G N 0.360 108.802 108.800 -0.596 0.000 2.579 209 G HA2 0.492 4.459 3.960 0.012 0.000 0.292 209 G HA3 0.492 4.459 3.960 0.012 0.000 0.292 209 G C -1.576 173.368 174.900 0.072 0.000 1.484 209 G CA -0.854 44.218 45.100 -0.046 0.000 0.813 209 G HN -0.012 nan 8.290 nan 0.000 0.515 210 I N 0.704 121.350 120.570 0.127 0.000 2.439 210 I HA 0.331 4.508 4.170 0.012 0.000 0.285 210 I C -0.968 175.224 176.117 0.125 0.000 1.021 210 I CA -0.684 60.650 61.300 0.056 0.000 1.091 210 I CB 1.956 39.887 38.000 -0.114 0.000 1.242 210 I HN 0.132 nan 8.210 nan 0.000 0.439 211 L N 7.219 128.512 121.223 0.116 0.000 2.264 211 L HA 0.478 4.825 4.340 0.012 0.000 0.289 211 L C -0.170 176.562 176.870 -0.229 0.000 1.044 211 L CA -0.320 54.545 54.840 0.043 0.000 0.807 211 L CB 1.548 43.636 42.059 0.048 0.000 1.192 211 L HN 0.333 nan 8.230 nan 0.000 0.425 212 V N 4.153 123.972 119.914 -0.158 0.000 2.459 212 V HA 0.438 4.565 4.120 0.012 0.000 0.295 212 V C -0.027 175.977 176.094 -0.150 0.000 1.029 212 V CA -0.679 61.506 62.300 -0.193 0.000 0.874 212 V CB 1.795 33.558 31.823 -0.100 0.000 0.985 212 V HN 0.795 nan 8.190 nan 0.000 0.438 213 N N 4.683 123.260 118.700 -0.205 0.000 2.971 213 N HA 0.266 5.013 4.740 0.012 0.000 0.294 213 N C -0.343 175.387 175.510 0.366 0.000 1.210 213 N CA 0.579 53.685 53.050 0.093 0.000 1.157 213 N CB -0.199 38.398 38.487 0.183 0.000 1.450 213 N HN 0.893 nan 8.380 nan 0.000 0.527 214 T N 0.540 115.287 114.554 0.322 0.000 2.731 214 T HA 0.671 5.028 4.350 0.012 0.000 0.300 214 T C -1.777 173.170 174.700 0.411 0.000 1.283 214 T CA -0.603 61.737 62.100 0.399 0.000 1.005 214 T CB 0.297 69.318 68.868 0.256 0.000 1.420 214 T HN 0.167 nan 8.240 nan 0.000 0.503 215 F N -0.279 119.787 119.950 0.192 0.000 2.662 215 F HA 0.688 5.222 4.527 0.011 0.000 0.312 215 F C 0.421 176.323 175.800 0.171 0.000 1.113 215 F CA -1.292 56.814 58.000 0.176 0.000 0.951 215 F CB 0.484 39.580 39.000 0.161 0.000 1.344 215 F HN 0.560 nan 8.300 nan 0.000 0.462 216 F N 1.610 121.718 119.950 0.262 0.000 2.043 216 F HA -0.121 4.414 4.527 0.013 0.000 0.297 216 F C 2.022 177.850 175.800 0.047 0.000 1.121 216 F CA 2.520 60.591 58.000 0.119 0.000 1.199 216 F CB -0.238 38.842 39.000 0.134 0.000 0.968 216 F HN 0.691 nan 8.300 nan 0.000 0.478 217 E N -0.045 120.193 120.200 0.065 0.000 2.265 217 E HA -0.159 4.198 4.350 0.012 0.000 0.196 217 E C 1.902 178.324 176.600 -0.297 0.000 0.996 217 E CA 0.925 57.263 56.400 -0.103 0.000 0.832 217 E CB -0.429 29.418 29.700 0.245 0.000 0.756 217 E HN 0.400 nan 8.360 nan 0.000 0.491 218 L N 0.600 121.450 121.223 -0.621 0.000 2.095 218 L HA 0.012 4.359 4.340 0.012 0.000 0.204 218 L C 0.198 176.868 176.870 -0.333 0.000 1.080 218 L CA 1.663 56.130 54.840 -0.623 0.000 0.759 218 L CB 0.283 41.654 42.059 -1.147 0.000 0.914 218 L HN -0.049 nan 8.230 nan 0.000 0.439 219 E N -0.588 119.414 120.200 -0.330 0.000 3.935 219 E HA 0.162 4.520 4.350 0.012 0.000 0.226 219 E C -1.982 174.445 176.600 -0.288 0.000 1.220 219 E CA -1.069 55.190 56.400 -0.237 0.000 1.226 219 E CB 0.738 30.339 29.700 -0.164 0.000 1.237 219 E HN 0.233 nan 8.360 nan 0.000 0.417 220 P HA -0.153 nan 4.420 nan 0.000 0.216 220 P C 0.839 177.980 177.300 -0.263 0.000 1.153 220 P CA 1.118 63.794 63.100 -0.706 0.000 0.848 220 P CB 0.382 31.538 31.700 -0.907 0.000 0.787 221 N N 0.362 118.956 118.700 -0.177 0.000 2.106 221 N HA -0.080 4.667 4.740 0.012 0.000 0.188 221 N C 1.982 177.454 175.510 -0.064 0.000 1.029 221 N CA 1.513 54.514 53.050 -0.082 0.000 0.848 221 N CB -0.999 37.441 38.487 -0.078 0.000 1.007 221 N HN 0.087 nan 8.380 nan 0.000 0.423 222 A N 1.479 124.245 122.820 -0.089 0.000 1.902 222 A HA -0.065 4.262 4.320 0.012 0.000 0.217 222 A C 2.339 179.884 177.584 -0.064 0.000 1.181 222 A CA 0.944 52.930 52.037 -0.086 0.000 0.623 222 A CB -0.659 18.274 19.000 -0.112 0.000 0.818 222 A HN 0.193 nan 8.150 nan 0.000 0.443 223 I N -0.723 119.824 120.570 -0.038 0.000 2.252 223 I HA -0.246 3.931 4.170 0.012 0.000 0.245 223 I C 2.473 178.621 176.117 0.052 0.000 1.102 223 I CA 1.454 62.767 61.300 0.023 0.000 1.385 223 I CB -0.250 37.819 38.000 0.114 0.000 1.064 223 I HN 0.275 nan 8.210 nan 0.000 0.414 224 K N 0.884 121.341 120.400 0.094 0.000 2.032 224 K HA -0.178 4.149 4.320 0.012 0.000 0.209 224 K C 2.266 178.875 176.600 0.014 0.000 1.048 224 K CA 1.637 57.976 56.287 0.086 0.000 0.927 224 K CB -0.299 32.274 32.500 0.122 0.000 0.712 224 K HN 0.315 nan 8.250 nan 0.000 0.441 225 A N 1.373 124.187 122.820 -0.011 0.000 1.902 225 A HA -0.134 4.193 4.320 0.012 0.000 0.217 225 A C 2.130 179.683 177.584 -0.052 0.000 1.181 225 A CA 1.254 53.269 52.037 -0.036 0.000 0.623 225 A CB -0.654 18.316 19.000 -0.051 0.000 0.818 225 A HN 0.166 nan 8.150 nan 0.000 0.443 226 L N -0.826 120.359 121.223 -0.063 0.000 2.083 226 L HA -0.240 4.107 4.340 0.012 0.000 0.209 226 L C 2.668 179.484 176.870 -0.090 0.000 1.083 226 L CA 1.470 56.259 54.840 -0.086 0.000 0.752 226 L CB -0.456 41.539 42.059 -0.106 0.000 0.899 226 L HN 0.492 nan 8.230 nan 0.000 0.433 227 Q N -0.281 119.476 119.800 -0.073 0.000 2.451 227 Q HA -0.009 4.338 4.340 0.012 0.000 0.206 227 Q C 0.066 176.026 176.000 -0.067 0.000 0.947 227 Q CA 0.127 55.878 55.803 -0.086 0.000 0.937 227 Q CB 0.168 28.864 28.738 -0.069 0.000 1.025 227 Q HN 0.523 nan 8.270 nan 0.000 0.511 228 E N 2.741 122.911 120.200 -0.051 0.000 2.360 228 E HA 0.066 4.423 4.350 0.012 0.000 0.269 228 E C -2.253 174.319 176.600 -0.047 0.000 1.022 228 E CA -1.843 54.532 56.400 -0.041 0.000 0.887 228 E CB 0.375 30.056 29.700 -0.032 0.000 0.990 228 E HN 0.054 nan 8.360 nan 0.000 0.426 229 P HA 0.015 nan 4.420 nan 0.000 0.266 229 P C -0.366 176.914 177.300 -0.033 0.000 1.195 229 P CA 0.059 63.136 63.100 -0.038 0.000 0.768 229 P CB 0.893 32.576 31.700 -0.028 0.000 0.838 230 G N 1.531 110.311 108.800 -0.033 0.000 2.684 230 G HA2 0.429 4.396 3.960 0.012 0.000 0.290 230 G HA3 0.429 4.396 3.960 0.012 0.000 0.290 230 G C -1.598 173.288 174.900 -0.023 0.000 1.425 230 G CA -0.810 44.273 45.100 -0.027 0.000 0.822 230 G HN 0.535 nan 8.290 nan 0.000 0.482 231 L N 1.093 122.305 121.223 -0.017 0.000 2.477 231 L HA 0.345 4.692 4.340 0.012 0.000 0.272 231 L C 0.321 177.182 176.870 -0.015 0.000 1.157 231 L CA 0.434 55.265 54.840 -0.015 0.000 0.889 231 L CB -0.196 41.855 42.059 -0.012 0.000 1.158 231 L HN 0.673 nan 8.230 nan 0.000 0.473 232 D N 2.164 122.556 120.400 -0.014 0.000 2.911 232 D HA -0.254 4.393 4.640 0.012 0.000 0.227 232 D C 0.012 176.305 176.300 -0.011 0.000 1.164 232 D CA 1.059 55.053 54.000 -0.011 0.000 0.782 232 D CB -0.620 40.176 40.800 -0.007 0.000 1.094 232 D HN 0.662 nan 8.370 nan 0.000 0.425 233 K N 0.966 121.352 120.400 -0.022 0.000 2.240 233 K HA 0.448 4.775 4.320 0.012 0.000 0.271 233 K C -2.490 174.081 176.600 -0.049 0.000 1.018 233 K CA -1.483 54.786 56.287 -0.030 0.000 0.874 233 K CB 1.461 33.937 32.500 -0.040 0.000 1.098 233 K HN -0.231 nan 8.250 nan 0.000 0.458 234 P HA 0.217 nan 4.420 nan 0.000 0.274 234 P C -2.652 174.571 177.300 -0.128 0.000 1.246 234 P CA -1.318 61.732 63.100 -0.083 0.000 0.795 234 P CB 0.006 31.654 31.700 -0.086 0.000 1.006 235 P HA 0.084 nan 4.420 nan 0.000 0.271 235 P C -0.900 176.130 177.300 -0.450 0.000 1.218 235 P CA 0.228 63.139 63.100 -0.315 0.000 0.780 235 P CB 0.408 31.922 31.700 -0.311 0.000 0.901 236 V N 3.613 123.179 119.914 -0.580 0.000 2.531 236 V HA 0.296 4.424 4.120 0.012 0.000 0.301 236 V C -0.939 174.856 176.094 -0.498 0.000 1.034 236 V CA -0.412 61.645 62.300 -0.405 0.000 0.865 236 V CB 1.234 32.918 31.823 -0.231 0.000 0.995 236 V HN 0.366 nan 8.190 nan 0.000 0.424 237 Y N 5.667 125.955 120.300 -0.021 0.000 2.447 237 Y HA 0.465 5.022 4.550 0.012 0.000 0.325 237 Y C -2.424 173.481 175.900 0.008 0.000 0.976 237 Y CA -3.145 54.954 58.100 -0.002 0.000 1.280 237 Y CB 1.773 40.232 38.460 -0.002 0.000 1.104 237 Y HN 0.449 nan 8.280 nan 0.000 0.486 238 P HA 0.045 nan 4.420 nan 0.000 0.271 238 P C 0.535 177.954 177.300 0.199 0.000 1.233 238 P CA 0.114 63.310 63.100 0.160 0.000 0.764 238 P CB 1.101 32.912 31.700 0.185 0.000 0.825 239 V N 0.898 120.928 119.914 0.193 0.000 3.346 239 V HA 0.472 4.599 4.120 0.012 0.000 0.309 239 V C 0.674 176.920 176.094 0.253 0.000 1.457 239 V CA 0.268 62.701 62.300 0.221 0.000 1.069 239 V CB 0.148 32.123 31.823 0.254 0.000 0.944 239 V HN 0.440 nan 8.190 nan 0.000 0.449 240 G N 1.682 110.648 108.800 0.276 0.000 2.535 240 G HA2 0.608 4.575 3.960 0.012 0.000 0.303 240 G HA3 0.608 4.575 3.960 0.012 0.000 0.303 240 G C -2.861 172.178 174.900 0.232 0.000 1.237 240 G CA -1.634 43.648 45.100 0.304 0.000 0.986 240 G HN 0.319 nan 8.290 nan 0.000 0.494 241 P HA 0.255 nan 4.420 nan 0.000 0.287 241 P C -0.551 176.849 177.300 0.168 0.000 1.307 241 P CA -0.145 63.078 63.100 0.204 0.000 0.777 241 P CB 1.044 32.828 31.700 0.140 0.000 0.883 242 L N 5.241 126.611 121.223 0.244 0.000 2.270 242 L HA 0.425 4.772 4.340 0.012 0.000 0.286 242 L C 0.670 177.667 176.870 0.212 0.000 1.059 242 L CA -0.702 54.290 54.840 0.253 0.000 0.839 242 L CB 0.905 43.191 42.059 0.378 0.000 1.221 242 L HN 0.238 nan 8.230 nan 0.000 0.431 243 V N -0.024 119.978 119.914 0.146 0.000 3.078 243 V HA 0.505 4.632 4.120 0.012 0.000 0.311 243 V C -0.334 175.816 176.094 0.093 0.000 1.138 243 V CA -1.049 61.321 62.300 0.115 0.000 1.007 243 V CB 2.093 33.962 31.823 0.076 0.000 1.045 243 V HN 0.613 nan 8.190 nan 0.000 0.432 244 N N 2.144 120.895 118.700 0.085 0.000 2.427 244 N HA 0.180 4.927 4.740 0.012 0.000 0.269 244 N C 0.819 176.349 175.510 0.033 0.000 1.235 244 N CA 0.058 53.145 53.050 0.063 0.000 0.934 244 N CB 0.694 39.222 38.487 0.070 0.000 1.121 244 N HN 0.903 nan 8.380 nan 0.000 0.480 245 I N 0.615 121.198 120.570 0.021 0.000 3.564 245 I HA 0.287 4.464 4.170 0.012 0.000 0.294 245 I C 1.133 177.240 176.117 -0.016 0.000 1.289 245 I CA 0.104 61.405 61.300 0.001 0.000 1.325 245 I CB -0.411 37.587 38.000 -0.003 0.000 1.039 245 I HN 0.525 nan 8.210 nan 0.000 0.474 246 G N 1.890 110.683 108.800 -0.013 0.000 2.149 246 G HA2 -0.219 3.748 3.960 0.012 0.000 0.235 246 G HA3 -0.219 3.748 3.960 0.012 0.000 0.235 246 G C 0.625 175.508 174.900 -0.027 0.000 1.018 246 G CA 0.056 45.140 45.100 -0.027 0.000 0.728 246 G HN 0.351 nan 8.290 nan 0.000 0.508 247 K N 0.064 120.453 120.400 -0.019 0.000 2.358 247 K HA 0.097 4.424 4.320 0.012 0.000 0.197 247 K C 1.539 178.131 176.600 -0.014 0.000 1.025 247 K CA 0.332 56.605 56.287 -0.023 0.000 1.104 247 K CB 0.305 32.790 32.500 -0.025 0.000 0.855 247 K HN 0.824 nan 8.250 nan 0.000 0.531 248 Q N 0.978 120.776 119.800 -0.003 0.000 2.354 248 Q HA 0.170 4.517 4.340 0.012 0.000 0.244 248 Q C -0.336 175.667 176.000 0.005 0.000 0.969 248 Q CA 0.098 55.904 55.803 0.006 0.000 0.885 248 Q CB 0.199 28.948 28.738 0.020 0.000 1.241 248 Q HN 0.083 nan 8.270 nan 0.000 0.461 249 E N 0.998 121.202 120.200 0.007 0.000 2.384 249 E HA 0.480 4.838 4.350 0.012 0.000 0.266 249 E C -0.450 176.161 176.600 0.019 0.000 1.012 249 E CA 0.151 56.556 56.400 0.008 0.000 0.901 249 E CB 0.646 nan 29.700 nan 0.000 0.967 249 E HN 0.859 nan 8.360 nan 0.000 0.435 257 E N 1.199 121.411 120.200 0.019 0.000 2.085 257 E HA -0.190 4.167 4.350 0.012 0.000 0.194 257 E C 2.322 178.804 176.600 -0.197 0.000 0.994 257 E CA 1.759 58.178 56.400 0.031 0.000 0.801 257 E CB -0.297 29.512 29.700 0.181 0.000 0.743 257 E HN 0.741 nan 8.360 nan 0.000 0.453 258 C N 0.383 119.444 119.300 -0.398 0.000 2.440 258 C HA 0.013 4.480 4.460 0.012 0.000 0.278 258 C C 2.494 177.243 174.990 -0.400 0.000 1.295 258 C CA 0.063 58.520 59.018 -0.936 0.000 1.738 258 C CB -1.096 26.171 27.740 -0.788 0.000 1.987 258 C HN 0.267 nan 8.230 nan 0.000 0.492 259 L N 1.063 122.166 121.223 -0.200 0.000 2.156 259 L HA -0.080 4.267 4.340 0.012 0.000 0.208 259 L C 3.101 179.932 176.870 -0.064 0.000 1.095 259 L CA 1.510 56.283 54.840 -0.111 0.000 0.770 259 L CB -0.594 41.444 42.059 -0.035 0.000 0.914 259 L HN 0.279 nan 8.230 nan 0.000 0.439 260 K N -0.760 119.613 120.400 -0.044 0.000 2.026 260 K HA -0.250 4.077 4.320 0.012 0.000 0.208 260 K C 1.563 178.156 176.600 -0.012 0.000 1.048 260 K CA 1.717 57.999 56.287 -0.008 0.000 0.929 260 K CB -0.875 31.637 32.500 0.021 0.000 0.713 260 K HN 0.593 nan 8.250 nan 0.000 0.439 261 W N 0.706 121.876 121.300 -0.215 0.000 2.335 261 W HA -0.186 4.480 4.660 0.010 0.000 0.311 261 W C 1.740 178.131 176.519 -0.214 0.000 1.213 261 W CA 1.267 58.494 57.345 -0.197 0.000 1.274 261 W CB -0.561 28.729 29.460 -0.284 0.000 1.148 261 W HN 0.168 nan 8.180 nan 0.000 0.498 262 L N 1.423 122.519 121.223 -0.212 0.000 2.042 262 L HA -0.250 4.097 4.340 0.012 0.000 0.210 262 L C 1.906 178.483 176.870 -0.487 0.000 1.076 262 L CA 2.359 56.885 54.840 -0.523 0.000 0.749 262 L CB -1.329 40.354 42.059 -0.627 0.000 0.893 262 L HN -0.056 nan 8.230 nan 0.000 0.432 263 D N -0.421 119.871 120.400 -0.180 0.000 2.228 263 D HA -0.172 4.475 4.640 0.012 0.000 0.203 263 D C 1.393 177.634 176.300 -0.098 0.000 0.988 263 D CA 1.055 55.072 54.000 0.030 0.000 0.864 263 D CB -0.266 40.557 40.800 0.039 0.000 0.928 263 D HN 0.416 nan 8.370 nan 0.000 0.469 264 N N 0.719 119.276 118.700 -0.238 0.000 2.322 264 N HA -0.008 4.739 4.740 0.012 0.000 0.194 264 N C 0.012 175.318 175.510 -0.340 0.000 1.126 264 N CA 0.200 53.098 53.050 -0.254 0.000 0.845 264 N CB 0.499 38.844 38.487 -0.237 0.000 0.976 264 N HN 0.237 nan 8.380 nan 0.000 0.475 265 Q N 0.590 120.145 119.800 -0.408 0.000 2.257 265 Q HA 0.486 4.833 4.340 0.012 0.000 0.262 265 Q C -2.311 173.568 176.000 -0.201 0.000 0.997 265 Q CA -2.089 53.483 55.803 -0.385 0.000 0.873 265 Q CB 0.705 29.097 28.738 -0.576 0.000 1.312 265 Q HN 0.009 nan 8.270 nan 0.000 0.450 266 P HA 0.058 nan 4.420 nan 0.000 0.270 266 P C -0.146 177.123 177.300 -0.052 0.000 1.223 266 P CA -0.310 62.743 63.100 -0.078 0.000 0.785 266 P CB 0.439 32.104 31.700 -0.057 0.000 0.923 267 L N 1.479 122.685 121.223 -0.028 0.000 2.615 267 L HA 0.024 4.371 4.340 0.012 0.000 0.284 267 L C 1.699 178.568 176.870 -0.001 0.000 1.237 267 L CA 1.319 56.154 54.840 -0.008 0.000 0.905 267 L CB -1.122 40.931 42.059 -0.010 0.000 1.149 267 L HN 0.826 nan 8.230 nan 0.000 0.499 268 G N 1.886 110.694 108.800 0.013 0.000 2.225 268 G HA2 -0.340 3.627 3.960 0.012 0.000 0.267 268 G HA3 -0.340 3.627 3.960 0.012 0.000 0.267 268 G C 0.837 175.755 174.900 0.029 0.000 1.024 268 G CA 0.679 45.793 45.100 0.024 0.000 0.784 268 G HN 0.831 nan 8.290 nan 0.000 0.507 269 S N -2.370 113.340 115.700 0.016 0.000 2.505 269 S HA 0.507 4.984 4.470 0.012 0.000 0.216 269 S C 0.667 175.303 174.600 0.059 0.000 1.018 269 S CA 0.600 58.814 58.200 0.023 0.000 0.911 269 S CB 0.900 64.092 63.200 -0.014 0.000 0.818 269 S HN 0.741 nan 8.310 nan 0.000 0.497 270 V N 2.892 122.845 119.914 0.065 0.000 2.427 270 V HA 0.507 4.635 4.120 0.012 0.000 0.286 270 V C -0.421 175.784 176.094 0.184 0.000 1.034 270 V CA -0.847 61.539 62.300 0.143 0.000 0.893 270 V CB 1.361 33.267 31.823 0.139 0.000 0.982 270 V HN 0.497 nan 8.190 nan 0.000 0.452 271 L N 6.112 127.484 121.223 0.247 0.000 2.260 271 L HA 0.421 4.768 4.340 0.012 0.000 0.289 271 L C -0.632 176.417 176.870 0.299 0.000 1.057 271 L CA -0.043 54.944 54.840 0.245 0.000 0.811 271 L CB 0.429 42.615 42.059 0.212 0.000 1.184 271 L HN 0.651 nan 8.230 nan 0.000 0.429 272 Y N 5.195 125.558 120.300 0.105 0.000 2.319 272 Y HA 0.530 5.087 4.550 0.011 0.000 0.328 272 Y C -0.762 175.200 175.900 0.103 0.000 1.133 272 Y CA -0.570 57.551 58.100 0.034 0.000 1.265 272 Y CB 1.020 39.346 38.460 -0.222 0.000 1.218 272 Y HN 0.359 nan 8.280 nan 0.000 0.508 273 V N 5.854 125.517 119.914 -0.418 0.000 2.443 273 V HA 0.538 4.665 4.120 0.012 0.000 0.293 273 V C -0.665 174.985 176.094 -0.739 0.000 1.021 273 V CA -0.560 61.427 62.300 -0.522 0.000 0.848 273 V CB 1.172 32.698 31.823 -0.495 0.000 0.998 273 V HN 0.775 nan 8.190 nan 0.000 0.424 274 S N 3.768 118.968 115.700 -0.832 0.000 2.543 274 S HA 0.699 5.176 4.470 0.012 0.000 0.273 274 S C -1.128 173.024 174.600 -0.747 0.000 1.152 274 S CA -0.375 57.435 58.200 -0.650 0.000 0.910 274 S CB 1.162 64.056 63.200 -0.510 0.000 1.105 274 S HN 0.429 nan 8.310 nan 0.000 0.465 275 F N 3.371 123.237 119.950 -0.141 0.000 2.963 275 F HA 0.565 5.098 4.527 0.010 0.000 0.321 275 F C 1.364 176.764 175.800 -0.667 0.000 1.234 275 F CA 0.378 58.199 58.000 -0.298 0.000 1.296 275 F CB 0.562 39.499 39.000 -0.105 0.000 0.981 275 F HN 1.032 nan 8.300 nan 0.000 0.507 276 G N 1.006 109.458 108.800 -0.580 0.000 2.632 276 G HA2 -0.286 3.681 3.960 0.012 0.000 0.224 276 G HA3 -0.286 3.681 3.960 0.012 0.000 0.224 276 G C 0.959 175.856 174.900 -0.006 0.000 1.341 276 G CA -0.046 44.813 45.100 -0.401 0.000 0.880 276 G HN 0.518 nan 8.290 nan 0.000 0.566 277 S N -1.326 114.471 115.700 0.162 0.000 2.461 277 S HA 0.349 4.826 4.470 0.012 0.000 0.228 277 S C 1.897 176.615 174.600 0.197 0.000 1.005 277 S CA 1.471 59.845 58.200 0.289 0.000 0.942 277 S CB 0.358 63.728 63.200 0.283 0.000 0.776 277 S HN 2.237 nan 8.310 nan 0.000 0.514 278 G N 0.181 109.105 108.800 0.206 0.000 3.829 278 G HA2 0.535 4.502 3.960 0.012 0.000 0.279 278 G HA3 0.535 4.502 3.960 0.012 0.000 0.279 278 G C 0.274 175.297 174.900 0.206 0.000 1.008 278 G CA 0.005 45.210 45.100 0.174 0.000 0.840 278 G HN 0.654 nan 8.290 nan 0.000 0.474 279 G N -0.409 108.579 108.800 0.314 0.000 2.377 279 G HA2 0.516 4.483 3.960 0.012 0.000 0.299 279 G HA3 0.516 4.483 3.960 0.012 0.000 0.299 279 G C -0.791 174.215 174.900 0.177 0.000 1.150 279 G CA -0.046 45.286 45.100 0.387 0.000 0.847 279 G HN 0.159 nan 8.290 nan 0.000 0.501 280 T N 0.179 114.773 114.554 0.066 0.000 2.812 280 T HA 0.616 4.973 4.350 0.012 0.000 0.294 280 T C -0.579 174.026 174.700 -0.158 0.000 1.159 280 T CA -0.552 61.507 62.100 -0.069 0.000 1.008 280 T CB 1.066 69.902 68.868 -0.053 0.000 1.289 280 T HN 0.359 nan 8.240 nan 0.000 0.514 281 L N 1.768 122.852 121.223 -0.231 0.000 2.332 281 L HA 0.590 4.937 4.340 0.012 0.000 0.269 281 L C 1.046 177.849 176.870 -0.112 0.000 1.016 281 L CA -1.169 53.551 54.840 -0.199 0.000 0.809 281 L CB 1.712 43.596 42.059 -0.292 0.000 1.280 281 L HN 0.845 nan 8.230 nan 0.000 0.447 282 T N -3.504 111.015 114.554 -0.058 0.000 2.802 282 T HA 0.036 4.393 4.350 0.012 0.000 0.305 282 T C 1.248 175.924 174.700 -0.041 0.000 1.053 282 T CA -0.707 61.371 62.100 -0.037 0.000 1.058 282 T CB 0.756 69.622 68.868 -0.003 0.000 0.988 282 T HN 0.638 nan 8.240 nan 0.000 0.539 283 C N 0.900 120.188 119.300 -0.020 0.000 2.393 283 C HA -0.087 4.380 4.460 0.012 0.000 0.276 283 C C 2.919 177.921 174.990 0.021 0.000 1.215 283 C CA 1.045 60.072 59.018 0.015 0.000 1.743 283 C CB -1.390 26.385 27.740 0.058 0.000 2.044 283 C HN 0.998 nan 8.230 nan 0.000 0.464 284 E N -0.178 120.035 120.200 0.021 0.000 2.110 284 E HA -0.262 4.095 4.350 0.012 0.000 0.193 284 E C 2.161 178.774 176.600 0.022 0.000 0.988 284 E CA 1.291 57.705 56.400 0.023 0.000 0.804 284 E CB -0.281 29.433 29.700 0.022 0.000 0.745 284 E HN 0.564 nan 8.360 nan 0.000 0.458 285 Q N 1.090 120.903 119.800 0.022 0.000 2.123 285 Q HA -0.079 4.268 4.340 0.012 0.000 0.199 285 Q C 2.034 178.027 176.000 -0.012 0.000 0.966 285 Q CA 0.811 56.641 55.803 0.044 0.000 0.845 285 Q CB -0.215 28.576 28.738 0.087 0.000 0.907 285 Q HN 0.309 nan 8.270 nan 0.000 0.439 286 L N 0.116 121.318 121.223 -0.035 0.000 2.046 286 L HA -0.219 4.128 4.340 0.012 0.000 0.208 286 L C 1.949 178.810 176.870 -0.015 0.000 1.077 286 L CA 1.897 56.724 54.840 -0.021 0.000 0.747 286 L CB -0.370 41.684 42.059 -0.008 0.000 0.896 286 L HN 0.319 nan 8.230 nan 0.000 0.432 287 N N -0.366 118.327 118.700 -0.011 0.000 2.084 287 N HA -0.224 4.523 4.740 0.012 0.000 0.190 287 N C 1.810 177.292 175.510 -0.048 0.000 1.030 287 N CA 1.465 54.500 53.050 -0.025 0.000 0.849 287 N CB 0.017 38.507 38.487 0.005 0.000 1.012 287 N HN 0.275 nan 8.380 nan 0.000 0.423 288 E N 0.142 120.328 120.200 -0.022 0.000 2.106 288 E HA -0.140 4.218 4.350 0.012 0.000 0.192 288 E C 1.950 178.520 176.600 -0.050 0.000 0.984 288 E CA 0.413 56.808 56.400 -0.009 0.000 0.806 288 E CB -0.501 29.220 29.700 0.035 0.000 0.750 288 E HN 0.375 nan 8.360 nan 0.000 0.458 289 L N 0.965 122.121 121.223 -0.111 0.000 1.994 289 L HA -0.103 4.244 4.340 0.012 0.000 0.208 289 L C 2.220 178.849 176.870 -0.402 0.000 1.071 289 L CA 2.266 56.935 54.840 -0.285 0.000 0.745 289 L CB -0.873 40.889 42.059 -0.494 0.000 0.892 289 L HN 0.040 nan 8.230 nan 0.000 0.431 290 A N -0.142 122.445 122.820 -0.389 0.000 1.873 290 A HA -0.232 4.095 4.320 0.012 0.000 0.218 290 A C 2.277 179.725 177.584 -0.228 0.000 1.193 290 A CA 2.375 54.100 52.037 -0.520 0.000 0.629 290 A CB -1.185 17.384 19.000 -0.720 0.000 0.826 290 A HN 0.540 nan 8.150 nan 0.000 0.447 291 L N -0.772 120.388 121.223 -0.106 0.000 2.012 291 L HA -0.172 4.175 4.340 0.012 0.000 0.210 291 L C 2.866 179.760 176.870 0.040 0.000 1.073 291 L CA 1.295 56.158 54.840 0.038 0.000 0.748 291 L CB -0.959 41.117 42.059 0.028 0.000 0.891 291 L HN 0.514 nan 8.230 nan 0.000 0.431 292 G N -0.108 108.679 108.800 -0.022 0.000 2.422 292 G HA2 -0.196 3.771 3.960 0.012 0.000 0.218 292 G HA3 -0.196 3.771 3.960 0.012 0.000 0.218 292 G C 1.656 176.532 174.900 -0.039 0.000 1.146 292 G CA 0.513 45.603 45.100 -0.016 0.000 0.769 292 G HN 0.205 nan 8.290 nan 0.000 0.547 293 L N 0.600 121.737 121.223 -0.144 0.000 2.012 293 L HA -0.102 4.245 4.340 0.012 0.000 0.210 293 L C 3.436 180.292 176.870 -0.023 0.000 1.073 293 L CA 1.197 55.889 54.840 -0.245 0.000 0.748 293 L CB -0.410 41.228 42.059 -0.702 0.000 0.891 293 L HN 0.316 nan 8.230 nan 0.000 0.431 294 A N -0.255 122.657 122.820 0.153 0.000 1.877 294 A HA -0.244 4.083 4.320 0.012 0.000 0.216 294 A C 1.921 179.599 177.584 0.157 0.000 1.186 294 A CA 1.989 54.172 52.037 0.243 0.000 0.620 294 A CB -0.628 18.571 19.000 0.331 0.000 0.822 294 A HN 0.364 nan 8.150 nan 0.000 0.443 295 D N 0.173 120.643 120.400 0.117 0.000 2.158 295 D HA -0.157 4.490 4.640 0.012 0.000 0.197 295 D C 2.391 178.739 176.300 0.081 0.000 0.995 295 D CA 1.840 55.892 54.000 0.086 0.000 0.846 295 D CB -0.372 40.466 40.800 0.063 0.000 0.941 295 D HN 0.597 nan 8.370 nan 0.000 0.456 296 S N -0.005 115.743 115.700 0.080 0.000 2.447 296 S HA -0.157 4.320 4.470 0.012 0.000 0.233 296 S C 0.888 175.550 174.600 0.103 0.000 1.006 296 S CA 1.026 59.274 58.200 0.080 0.000 0.957 296 S CB -0.237 63.005 63.200 0.072 0.000 0.773 296 S HN 0.359 nan 8.310 nan 0.000 0.507 297 E N -0.300 119.978 120.200 0.130 0.000 3.370 297 E HA -0.174 4.183 4.350 0.012 0.000 0.291 297 E C -0.646 176.048 176.600 0.156 0.000 0.916 297 E CA 0.858 57.339 56.400 0.136 0.000 0.981 297 E CB -1.178 28.579 29.700 0.094 0.000 1.498 297 E HN 0.640 nan 8.360 nan 0.000 0.452 298 Q N 0.440 120.357 119.800 0.196 0.000 2.260 298 Q HA 0.354 4.701 4.340 0.012 0.000 0.242 298 Q C 0.362 176.553 176.000 0.318 0.000 0.932 298 Q CA -0.147 55.784 55.803 0.213 0.000 0.891 298 Q CB 0.789 29.642 28.738 0.192 0.000 1.222 298 Q HN 0.160 nan 8.270 nan 0.000 0.453 299 R N 1.206 121.855 120.500 0.247 0.000 2.490 299 R HA 0.395 4.742 4.340 0.012 0.000 0.280 299 R C -0.346 176.182 176.300 0.380 0.000 1.077 299 R CA 0.093 56.348 56.100 0.258 0.000 1.065 299 R CB 0.289 30.694 30.300 0.175 0.000 1.003 299 R HN 0.482 nan 8.270 nan 0.000 0.470 300 F N -0.014 120.137 119.950 0.336 0.000 2.631 300 F HA 0.507 5.040 4.527 0.010 0.000 0.308 300 F C -1.712 174.231 175.800 0.239 0.000 1.097 300 F CA -1.353 56.801 58.000 0.257 0.000 0.952 300 F CB 1.267 40.367 39.000 0.166 0.000 1.307 300 F HN 0.289 nan 8.300 nan 0.000 0.450 301 L N 3.575 125.048 121.223 0.417 0.000 2.377 301 L HA 0.436 4.783 4.340 0.012 0.000 0.270 301 L C -2.026 175.113 176.870 0.449 0.000 0.991 301 L CA -0.477 54.547 54.840 0.307 0.000 0.851 301 L CB 1.000 43.248 42.059 0.314 0.000 1.218 301 L HN 0.878 nan 8.230 nan 0.000 0.420 302 W N 6.627 128.075 121.300 0.248 0.000 2.417 302 W HA 0.506 5.175 4.660 0.015 0.000 0.315 302 W C -1.387 175.160 176.519 0.048 0.000 1.045 302 W CA -1.149 56.267 57.345 0.117 0.000 1.221 302 W CB 1.379 30.962 29.460 0.206 0.000 1.309 302 W HN 0.094 nan 8.180 nan 0.000 0.453 303 V N 9.349 129.410 119.914 0.246 0.000 2.389 303 V HA 0.210 4.337 4.120 0.012 0.000 0.264 303 V C 0.285 176.349 176.094 -0.050 0.000 1.049 303 V CA -0.555 61.774 62.300 0.049 0.000 0.932 303 V CB 0.512 32.355 31.823 0.033 0.000 1.011 303 V HN 0.527 nan 8.190 nan 0.000 0.475 304 I N 6.078 126.432 120.570 -0.360 0.000 2.412 304 I HA 0.587 4.764 4.170 0.012 0.000 0.296 304 I C 0.039 175.998 176.117 -0.264 0.000 0.987 304 I CA -0.569 60.413 61.300 -0.531 0.000 1.180 304 I CB 1.096 38.455 38.000 -1.068 0.000 1.340 304 I HN 0.587 nan 8.210 nan 0.000 0.455 305 R N 4.203 124.639 120.500 -0.107 0.000 2.778 305 R HA 0.474 4.821 4.340 0.012 0.000 0.277 305 R C -0.427 175.782 176.300 -0.151 0.000 0.977 305 R CA -0.800 55.278 56.100 -0.036 0.000 0.950 305 R CB 2.081 32.438 30.300 0.095 0.000 1.165 305 R HN 0.595 nan 8.270 nan 0.000 0.474 306 S N 3.391 118.991 115.700 -0.166 0.000 2.563 306 S HA 0.084 4.561 4.470 0.012 0.000 0.284 306 S C -1.944 172.361 174.600 -0.492 0.000 1.331 306 S CA -0.703 57.189 58.200 -0.513 0.000 1.047 306 S CB 0.276 63.225 63.200 -0.419 0.000 0.859 306 S HN 0.411 nan 8.310 nan 0.000 0.514 307 P HA 0.287 nan 4.420 nan 0.000 0.274 307 P C -0.598 176.555 177.300 -0.245 0.000 1.246 307 P CA -0.360 62.514 63.100 -0.377 0.000 0.795 307 P CB 0.954 32.456 31.700 -0.330 0.000 1.006 308 S N -0.840 114.780 115.700 -0.133 0.000 2.547 308 S HA 0.539 5.016 4.470 0.012 0.000 0.270 308 S C 0.974 175.550 174.600 -0.039 0.000 1.150 308 S CA -0.154 58.003 58.200 -0.071 0.000 0.850 308 S CB 0.677 63.843 63.200 -0.056 0.000 1.118 308 S HN 0.482 nan 8.310 nan 0.000 0.461 309 G N 1.454 110.243 108.800 -0.017 0.000 2.650 309 G HA2 0.197 4.164 3.960 0.012 0.000 0.214 309 G HA3 0.197 4.164 3.960 0.012 0.000 0.214 309 G C 0.208 175.107 174.900 -0.001 0.000 1.136 309 G CA 0.295 45.393 45.100 -0.004 0.000 0.789 309 G HN 0.622 nan 8.290 nan 0.000 0.536 310 I N 1.067 121.631 120.570 -0.010 0.000 2.312 310 I HA 0.337 4.514 4.170 0.012 0.000 0.290 310 I C 1.416 177.514 176.117 -0.032 0.000 1.008 310 I CA -0.716 60.575 61.300 -0.016 0.000 1.226 310 I CB 1.989 39.977 38.000 -0.020 0.000 1.371 310 I HN 0.014 nan 8.210 nan 0.000 0.468 311 A N 5.278 128.089 122.820 -0.015 0.000 2.015 311 A HA -0.141 4.187 4.320 0.012 0.000 0.219 311 A C 1.450 178.962 177.584 -0.119 0.000 1.163 311 A CA 1.464 53.516 52.037 0.025 0.000 0.646 311 A CB -0.461 18.643 19.000 0.173 0.000 0.806 311 A HN 0.852 nan 8.150 nan 0.000 0.448 312 N N -0.514 117.965 118.700 -0.368 0.000 2.275 312 N HA -0.002 4.745 4.740 0.012 0.000 0.236 312 N C 0.822 176.202 175.510 -0.216 0.000 1.154 312 N CA 0.791 53.456 53.050 -0.643 0.000 0.866 312 N CB -0.685 37.081 38.487 -1.201 0.000 1.093 312 N HN 0.296 nan 8.380 nan 0.000 0.515 313 S N -0.047 115.595 115.700 -0.097 0.000 2.419 313 S HA -0.176 4.301 4.470 0.012 0.000 0.235 313 S C 1.406 176.032 174.600 0.043 0.000 1.019 313 S CA 1.062 59.255 58.200 -0.010 0.000 0.982 313 S CB -0.757 62.439 63.200 -0.007 0.000 0.789 313 S HN 0.444 nan 8.310 nan 0.000 0.490 314 S N -0.409 115.316 115.700 0.042 0.000 2.622 314 S HA 0.257 4.734 4.470 0.012 0.000 0.236 314 S C 0.930 175.573 174.600 0.071 0.000 0.956 314 S CA -0.574 57.672 58.200 0.077 0.000 0.971 314 S CB -0.847 62.403 63.200 0.083 0.000 0.782 314 S HN 0.489 nan 8.310 nan 0.000 0.468 315 Y N 2.123 122.362 120.300 -0.100 0.000 2.139 315 Y HA -0.086 4.470 4.550 0.011 0.000 0.282 315 Y C 0.364 176.060 175.900 -0.340 0.000 1.179 315 Y CA 1.387 59.334 58.100 -0.255 0.000 1.161 315 Y CB -0.187 38.001 38.460 -0.453 0.000 0.970 315 Y HN 0.349 nan 8.280 nan 0.000 0.511 322 T N 0.108 114.773 114.554 0.185 0.000 2.899 322 T HA 0.498 4.855 4.350 0.012 0.000 0.284 322 T C -0.189 174.696 174.700 0.309 0.000 1.004 322 T CA 0.298 62.538 62.100 0.233 0.000 1.043 322 T CB 1.179 70.236 68.868 0.315 0.000 1.013 322 T HN 0.489 nan 8.240 nan 0.000 0.518 323 D N 2.126 122.663 120.400 0.229 0.000 2.338 323 D HA 0.237 4.884 4.640 0.012 0.000 0.255 323 D C -1.495 174.912 176.300 0.178 0.000 1.237 323 D CA -2.399 51.696 54.000 0.159 0.000 0.883 323 D CB 1.150 41.990 40.800 0.068 0.000 1.087 323 D HN 0.177 nan 8.370 nan 0.000 0.485 324 P HA -0.104 nan 4.420 nan 0.000 0.219 324 P C 1.580 178.933 177.300 0.089 0.000 1.146 324 P CA 0.767 63.904 63.100 0.061 0.000 0.808 324 P CB 0.188 31.734 31.700 -0.255 0.000 0.779 325 L N -0.831 120.364 121.223 -0.047 0.000 2.275 325 L HA -0.100 4.247 4.340 0.012 0.000 0.215 325 L C 2.266 179.128 176.870 -0.014 0.000 1.119 325 L CA 1.921 56.721 54.840 -0.066 0.000 0.790 325 L CB -1.597 40.400 42.059 -0.103 0.000 0.919 325 L HN 0.160 nan 8.230 nan 0.000 0.443 326 T N -3.596 110.944 114.554 -0.023 0.000 3.051 326 T HA -0.116 4.241 4.350 0.012 0.000 0.269 326 T C 1.239 175.781 174.700 -0.264 0.000 1.127 326 T CA 0.737 62.739 62.100 -0.163 0.000 1.107 326 T CB -0.433 68.272 68.868 -0.271 0.000 0.898 326 T HN 0.210 nan 8.240 nan 0.000 0.517 327 F N 0.839 120.749 119.950 -0.066 0.000 2.765 327 F HA 0.470 5.004 4.527 0.011 0.000 0.302 327 F C 0.870 176.627 175.800 -0.071 0.000 1.111 327 F CA -0.671 57.293 58.000 -0.060 0.000 1.359 327 F CB -0.127 38.834 39.000 -0.065 0.000 1.097 327 F HN 0.075 nan 8.300 nan 0.000 0.577 328 L N 2.190 123.448 121.223 0.059 0.000 2.395 328 L HA 0.267 4.614 4.340 0.012 0.000 0.269 328 L C -1.746 175.144 176.870 0.033 0.000 1.133 328 L CA -2.102 52.737 54.840 -0.002 0.000 0.812 328 L CB 0.230 42.305 42.059 0.027 0.000 1.125 328 L HN -0.176 nan 8.230 nan 0.000 0.452 329 P HA 0.183 nan 4.420 nan 0.000 0.272 329 P C -2.596 174.775 177.300 0.118 0.000 1.240 329 P CA -1.414 61.723 63.100 0.063 0.000 0.791 329 P CB -0.508 31.223 31.700 0.052 0.000 0.978 330 P HA 0.052 nan 4.420 nan 0.000 0.262 330 P C 1.105 178.470 177.300 0.108 0.000 1.182 330 P CA 1.411 64.557 63.100 0.077 0.000 0.761 330 P CB -0.274 31.456 31.700 0.051 0.000 0.795 331 G N 2.727 111.585 108.800 0.096 0.000 2.245 331 G HA2 -0.403 3.564 3.960 0.012 0.000 0.264 331 G HA3 -0.403 3.564 3.960 0.012 0.000 0.264 331 G C 0.860 175.829 174.900 0.114 0.000 0.985 331 G CA 0.376 45.526 45.100 0.084 0.000 0.625 331 G HN 0.519 nan 8.290 nan 0.000 0.536 332 F N 1.257 121.237 119.950 0.049 0.000 2.065 332 F HA 0.006 4.538 4.527 0.010 0.000 0.298 332 F C 2.524 178.377 175.800 0.087 0.000 1.112 332 F CA 2.498 60.546 58.000 0.081 0.000 1.212 332 F CB -0.429 38.630 39.000 0.098 0.000 0.975 332 F HN 0.205 nan 8.300 nan 0.000 0.476 333 L N 0.064 121.269 121.223 -0.032 0.000 2.083 333 L HA -0.194 4.153 4.340 0.012 0.000 0.209 333 L C 2.618 179.386 176.870 -0.170 0.000 1.083 333 L CA 1.526 56.269 54.840 -0.161 0.000 0.752 333 L CB -0.879 41.163 42.059 -0.027 0.000 0.899 333 L HN 0.237 nan 8.230 nan 0.000 0.433 334 E N 1.082 121.229 120.200 -0.088 0.000 2.017 334 E HA -0.211 4.146 4.350 0.012 0.000 0.193 334 E C 2.288 178.838 176.600 -0.082 0.000 0.997 334 E CA 1.514 57.874 56.400 -0.066 0.000 0.804 334 E CB -0.051 29.635 29.700 -0.024 0.000 0.757 334 E HN 0.367 nan 8.360 nan 0.000 0.448 335 R N -0.325 120.126 120.500 -0.081 0.000 2.105 335 R HA -0.090 4.257 4.340 0.012 0.000 0.239 335 R C 2.088 178.332 176.300 -0.093 0.000 1.135 335 R CA 1.759 57.822 56.100 -0.060 0.000 0.967 335 R CB -0.413 29.876 30.300 -0.019 0.000 0.861 335 R HN 0.284 nan 8.270 nan 0.000 0.442 336 T N -1.922 112.506 114.554 -0.210 0.000 3.186 336 T HA 0.151 4.508 4.350 0.012 0.000 0.257 336 T C 1.250 175.821 174.700 -0.214 0.000 1.029 336 T CA -0.209 61.771 62.100 -0.200 0.000 0.916 336 T CB 0.465 69.165 68.868 -0.279 0.000 1.041 336 T HN -0.056 nan 8.240 nan 0.000 0.562 337 K N 2.251 122.557 120.400 -0.157 0.000 2.152 337 K HA -0.002 4.325 4.320 0.012 0.000 0.206 337 K C 2.159 178.722 176.600 -0.062 0.000 1.048 337 K CA 1.357 57.563 56.287 -0.135 0.000 0.933 337 K CB -0.150 32.297 32.500 -0.088 0.000 0.721 337 K HN 0.376 nan 8.250 nan 0.000 0.447 338 K N 0.117 120.515 120.400 -0.003 0.000 2.168 338 K HA -0.014 4.313 4.320 0.012 0.000 0.201 338 K C 1.959 178.681 176.600 0.203 0.000 1.049 338 K CA 0.820 57.169 56.287 0.103 0.000 0.974 338 K CB 0.109 32.649 32.500 0.067 0.000 0.792 338 K HN 0.276 nan 8.250 nan 0.000 0.463 339 R N -0.505 120.043 120.500 0.079 0.000 2.280 339 R HA 0.141 4.489 4.340 0.012 0.000 0.195 339 R C 0.491 176.761 176.300 -0.049 0.000 0.935 339 R CA 0.306 56.476 56.100 0.116 0.000 1.033 339 R CB 0.392 30.739 30.300 0.078 0.000 0.964 339 R HN 0.002 nan 8.270 nan 0.000 0.489 340 G N 0.829 109.349 108.800 -0.468 0.000 2.542 340 G HA2 0.510 4.477 3.960 0.012 0.000 0.311 340 G HA3 0.510 4.477 3.960 0.012 0.000 0.311 340 G C -2.007 172.277 174.900 -1.027 0.000 1.298 340 G CA -0.665 43.600 45.100 -1.392 0.000 0.973 340 G HN 0.159 nan 8.290 nan 0.000 0.487 341 F N 3.093 122.266 119.950 -1.295 0.000 2.445 341 F HA 0.537 5.071 4.527 0.011 0.000 0.348 341 F C -0.441 175.105 175.800 -0.424 0.000 1.125 341 F CA -0.719 56.653 58.000 -1.048 0.000 0.983 341 F CB 1.903 39.921 39.000 -1.636 0.000 1.198 341 F HN 0.301 nan 8.300 nan 0.000 0.436 342 V N 7.977 127.627 119.914 -0.440 0.000 2.370 342 V HA 0.379 4.506 4.120 0.012 0.000 0.279 342 V C -0.175 175.726 176.094 -0.321 0.000 1.029 342 V CA -0.694 61.492 62.300 -0.191 0.000 0.870 342 V CB 1.444 33.193 31.823 -0.124 0.000 0.984 342 V HN 0.690 nan 8.190 nan 0.000 0.451 343 I N 7.498 128.003 120.570 -0.109 0.000 2.418 343 I HA 0.544 4.721 4.170 0.012 0.000 0.287 343 I C -2.513 173.497 176.117 -0.177 0.000 1.008 343 I CA -2.550 58.720 61.300 -0.049 0.000 1.104 343 I CB 2.895 41.025 38.000 0.217 0.000 1.264 343 I HN 0.450 nan 8.210 nan 0.000 0.438 344 P HA 0.265 nan 4.420 nan 0.000 0.271 344 P C -0.396 176.697 177.300 -0.345 0.000 1.216 344 P CA 0.351 63.043 63.100 -0.679 0.000 0.771 344 P CB 0.259 31.252 31.700 -1.178 0.000 0.864 345 F N -1.146 118.845 119.950 0.069 0.000 2.545 345 F HA -0.207 4.328 4.527 0.013 0.000 0.690 345 F C 0.321 176.303 175.800 0.304 0.000 0.488 345 F CA 1.276 59.370 58.000 0.156 0.000 0.791 345 F CB -1.538 37.548 39.000 0.144 0.000 1.653 345 F HN 0.429 nan 8.300 nan 0.000 0.266 346 W N 1.122 122.556 121.300 0.223 0.000 3.624 346 W HA 0.645 5.313 4.660 0.013 0.000 0.312 346 W C -1.338 175.266 176.519 0.141 0.000 1.203 346 W CA -0.624 56.820 57.345 0.166 0.000 1.225 346 W CB 1.805 31.353 29.460 0.148 0.000 1.321 346 W HN 0.309 nan 8.180 nan 0.000 0.506 347 A N 5.791 128.485 122.820 -0.211 0.000 2.384 347 A HA 0.811 5.138 4.320 0.012 0.000 0.312 347 A C -2.517 174.923 177.584 -0.239 0.000 1.113 347 A CA -1.280 50.700 52.037 -0.095 0.000 0.779 347 A CB 1.753 20.762 19.000 0.015 0.000 1.307 347 A HN 0.229 nan 8.150 nan 0.000 0.436 348 P HA 0.072 nan 4.420 nan 0.000 0.249 348 P C 0.160 177.345 177.300 -0.192 0.000 1.737 348 P CA 0.215 63.278 63.100 -0.062 0.000 1.128 348 P CB 0.567 32.265 31.700 -0.004 0.000 1.942 349 Q N 2.982 122.617 119.800 -0.275 0.000 2.084 349 Q HA -0.195 4.152 4.340 0.012 0.000 0.202 349 Q C 1.976 177.780 176.000 -0.327 0.000 0.978 349 Q CA 1.969 57.541 55.803 -0.386 0.000 0.844 349 Q CB -0.397 28.177 28.738 -0.273 0.000 0.898 349 Q HN 0.371 nan 8.270 nan 0.000 0.426 350 A N 0.326 123.046 122.820 -0.166 0.000 1.917 350 A HA -0.292 4.035 4.320 0.012 0.000 0.219 350 A C 1.965 179.472 177.584 -0.128 0.000 1.182 350 A CA 1.899 53.870 52.037 -0.111 0.000 0.633 350 A CB -0.653 18.328 19.000 -0.032 0.000 0.819 350 A HN 0.497 nan 8.150 nan 0.000 0.448 351 Q N -0.509 119.222 119.800 -0.115 0.000 2.079 351 Q HA -0.056 4.291 4.340 0.012 0.000 0.200 351 Q C 2.105 178.034 176.000 -0.119 0.000 0.974 351 Q CA 1.549 57.300 55.803 -0.088 0.000 0.840 351 Q CB -0.667 28.040 28.738 -0.051 0.000 0.898 351 Q HN 0.438 nan 8.270 nan 0.000 0.430 352 V N 0.517 120.279 119.914 -0.253 0.000 2.255 352 V HA -0.261 3.866 4.120 0.012 0.000 0.247 352 V C 2.086 177.980 176.094 -0.333 0.000 1.051 352 V CA 1.687 63.768 62.300 -0.365 0.000 1.018 352 V CB -0.571 30.817 31.823 -0.724 0.000 0.641 352 V HN 0.347 nan 8.190 nan 0.000 0.445 353 L N 0.025 121.007 121.223 -0.401 0.000 2.131 353 L HA -0.108 4.240 4.340 0.012 0.000 0.210 353 L C 2.461 179.257 176.870 -0.122 0.000 1.092 353 L CA 1.402 56.074 54.840 -0.280 0.000 0.759 353 L CB -0.614 41.284 42.059 -0.269 0.000 0.903 353 L HN 0.371 nan 8.230 nan 0.000 0.435 354 A N -2.205 120.556 122.820 -0.098 0.000 2.206 354 A HA -0.088 4.239 4.320 0.012 0.000 0.211 354 A C 0.953 178.513 177.584 -0.040 0.000 1.158 354 A CA 0.118 52.120 52.037 -0.059 0.000 0.761 354 A CB -0.613 18.350 19.000 -0.061 0.000 0.801 354 A HN 0.296 nan 8.150 nan 0.000 0.473 355 H N 0.386 119.387 119.070 -0.116 0.000 2.722 355 H HA 0.192 4.755 4.556 0.012 0.000 0.328 355 H C -1.847 173.431 175.328 -0.083 0.000 1.067 355 H CA -1.703 54.285 56.048 -0.101 0.000 1.447 355 H CB 1.410 31.101 29.762 -0.119 0.000 1.469 355 H HN 0.017 nan 8.280 nan 0.000 0.544 356 P HA -0.096 nan 4.420 nan 0.000 0.219 356 P C 1.124 178.491 177.300 0.112 0.000 1.146 356 P CA 1.067 64.173 63.100 0.009 0.000 0.808 356 P CB 0.390 32.038 31.700 -0.088 0.000 0.779 357 S N -2.044 113.843 115.700 0.312 0.000 2.527 357 S HA 0.019 4.496 4.470 0.012 0.000 0.222 357 S C 0.852 175.462 174.600 0.016 0.000 0.985 357 S CA 0.607 58.859 58.200 0.088 0.000 0.921 357 S CB -0.702 62.469 63.200 -0.047 0.000 0.772 357 S HN 0.210 nan 8.310 nan 0.000 0.529 358 T N 1.240 115.819 114.554 0.042 0.000 2.851 358 T HA 0.427 4.784 4.350 0.012 0.000 0.298 358 T C 1.187 175.914 174.700 0.045 0.000 0.977 358 T CA -0.075 62.037 62.100 0.021 0.000 1.126 358 T CB 1.453 70.306 68.868 -0.025 0.000 0.916 358 T HN 0.308 nan 8.240 nan 0.000 0.529 359 G N 1.358 110.198 108.800 0.068 0.000 3.104 359 G HA2 0.568 4.535 3.960 0.012 0.000 0.237 359 G HA3 0.568 4.535 3.960 0.012 0.000 0.237 359 G C 0.403 175.362 174.900 0.099 0.000 1.035 359 G CA 0.026 45.170 45.100 0.072 0.000 0.844 359 G HN 1.031 nan 8.290 nan 0.000 0.531 360 G N -0.667 108.214 108.800 0.135 0.000 2.601 360 G HA2 0.448 4.415 3.960 0.012 0.000 0.291 360 G HA3 0.448 4.415 3.960 0.012 0.000 0.291 360 G C -2.300 172.771 174.900 0.285 0.000 1.456 360 G CA -0.657 44.550 45.100 0.179 0.000 0.804 360 G HN 0.269 nan 8.290 nan 0.000 0.499 361 F N 1.674 121.673 119.950 0.080 0.000 2.671 361 F HA 0.544 5.078 4.527 0.011 0.000 0.332 361 F C -1.029 174.771 175.800 0.000 0.000 1.189 361 F CA -1.814 56.233 58.000 0.078 0.000 0.988 361 F CB 1.531 40.602 39.000 0.119 0.000 1.258 361 F HN 0.449 nan 8.300 nan 0.000 0.471 362 L N 6.655 127.996 121.223 0.197 0.000 2.283 362 L HA 0.470 4.817 4.340 0.012 0.000 0.287 362 L C -0.283 176.340 176.870 -0.411 0.000 1.073 362 L CA 0.293 55.067 54.840 -0.110 0.000 0.822 362 L CB 0.600 42.570 42.059 -0.147 0.000 1.186 362 L HN 0.757 nan 8.230 nan 0.000 0.436 363 T N 1.982 116.205 114.554 -0.553 0.000 2.924 363 T HA 0.277 4.635 4.350 0.012 0.000 0.291 363 T C 0.812 175.444 174.700 -0.113 0.000 1.045 363 T CA -0.570 61.110 62.100 -0.699 0.000 1.015 363 T CB 0.908 68.998 68.868 -1.297 0.000 1.103 363 T HN 0.744 nan 8.240 nan 0.000 0.496 364 H N 0.962 119.962 119.070 -0.116 0.000 2.556 364 H HA 0.156 4.719 4.556 0.011 0.000 0.268 364 H C 1.191 176.532 175.328 0.022 0.000 0.996 364 H CA 0.265 56.385 56.048 0.120 0.000 1.157 364 H CB -1.368 28.527 29.762 0.222 0.000 1.355 364 H HN 0.684 nan 8.280 nan 0.000 0.597 365 C N -0.137 119.039 119.300 -0.207 0.000 4.552 365 C HA -0.093 4.374 4.460 0.012 0.000 0.268 365 C C 1.599 176.433 174.990 -0.260 0.000 1.288 365 C CA 0.078 58.981 59.018 -0.191 0.000 1.776 365 C CB -2.297 25.396 27.740 -0.078 0.000 1.415 365 C HN 1.020 nan 8.230 nan 0.000 0.729 366 G N -0.736 107.650 108.800 -0.690 0.000 2.368 366 G HA2 0.107 4.074 3.960 0.012 0.000 0.233 366 G HA3 0.107 4.074 3.960 0.012 0.000 0.233 366 G C 0.776 175.729 174.900 0.089 0.000 1.267 366 G CA 0.566 45.473 45.100 -0.322 0.000 0.873 366 G HN 0.743 nan 8.290 nan 0.000 0.539 367 W N 2.439 123.723 121.300 -0.027 0.000 2.436 367 W HA -0.094 4.572 4.660 0.011 0.000 0.284 367 W C 1.704 178.279 176.519 0.093 0.000 1.225 367 W CA 0.592 57.948 57.345 0.018 0.000 1.271 367 W CB 0.238 29.705 29.460 0.012 0.000 1.114 367 W HN 0.639 nan 8.180 nan 0.000 0.559 368 N N 0.250 119.052 118.700 0.171 0.000 2.120 368 N HA -0.152 4.595 4.740 0.012 0.000 0.188 368 N C 1.746 177.300 175.510 0.074 0.000 1.024 368 N CA 1.814 54.930 53.050 0.111 0.000 0.852 368 N CB -0.733 37.872 38.487 0.196 0.000 1.003 368 N HN -0.002 nan 8.380 nan 0.000 0.424 369 S N 0.455 116.248 115.700 0.155 0.000 2.368 369 S HA -0.080 4.397 4.470 0.012 0.000 0.225 369 S C 2.074 176.769 174.600 0.159 0.000 1.030 369 S CA 1.296 59.659 58.200 0.271 0.000 0.999 369 S CB -0.376 63.066 63.200 0.404 0.000 0.844 369 S HN 0.416 nan 8.310 nan 0.000 0.459 370 T N 2.946 117.455 114.554 -0.075 0.000 2.708 370 T HA 0.010 4.367 4.350 0.012 0.000 0.266 370 T C 1.765 176.273 174.700 -0.321 0.000 1.037 370 T CA 1.037 62.980 62.100 -0.261 0.000 1.146 370 T CB -0.444 68.129 68.868 -0.491 0.000 0.865 370 T HN 0.254 nan 8.240 nan 0.000 0.435 371 L N 0.586 121.539 121.223 -0.451 0.000 2.056 371 L HA -0.092 4.255 4.340 0.012 0.000 0.207 371 L C 2.732 179.563 176.870 -0.065 0.000 1.078 371 L CA 1.409 56.082 54.840 -0.279 0.000 0.749 371 L CB -0.612 41.300 42.059 -0.244 0.000 0.901 371 L HN 0.319 nan 8.230 nan 0.000 0.433 372 E N -0.500 119.692 120.200 -0.013 0.000 2.085 372 E HA -0.239 4.118 4.350 0.012 0.000 0.194 372 E C 2.369 178.994 176.600 0.042 0.000 0.994 372 E CA 1.567 57.983 56.400 0.027 0.000 0.801 372 E CB -0.118 29.608 29.700 0.043 0.000 0.743 372 E HN 0.255 nan 8.360 nan 0.000 0.453 373 S N -0.113 115.648 115.700 0.101 0.000 2.368 373 S HA -0.122 4.355 4.470 0.012 0.000 0.224 373 S C 2.095 176.742 174.600 0.077 0.000 1.029 373 S CA 0.725 59.012 58.200 0.146 0.000 0.988 373 S CB -0.083 63.308 63.200 0.318 0.000 0.838 373 S HN 0.064 nan 8.310 nan 0.000 0.462 374 V N 1.330 121.269 119.914 0.042 0.000 2.287 374 V HA -0.156 3.971 4.120 0.012 0.000 0.248 374 V C 2.368 178.500 176.094 0.065 0.000 1.053 374 V CA 1.865 64.203 62.300 0.063 0.000 1.027 374 V CB -0.710 31.165 31.823 0.087 0.000 0.646 374 V HN 0.390 nan 8.190 nan 0.000 0.447 375 V N -0.522 119.417 119.914 0.040 0.000 2.490 375 V HA -0.188 3.940 4.120 0.012 0.000 0.250 375 V C 2.203 178.301 176.094 0.007 0.000 1.061 375 V CA 2.243 64.549 62.300 0.011 0.000 1.064 375 V CB -0.250 31.572 31.823 -0.001 0.000 0.670 375 V HN 0.546 nan 8.190 nan 0.000 0.461 376 S N -0.839 114.869 115.700 0.014 0.000 2.556 376 S HA 0.325 4.802 4.470 0.012 0.000 0.216 376 S C 1.440 176.053 174.600 0.021 0.000 0.970 376 S CA 0.605 58.809 58.200 0.006 0.000 0.912 376 S CB 0.613 63.807 63.200 -0.010 0.000 0.790 376 S HN 0.850 nan 8.310 nan 0.000 0.504 377 G N 2.148 110.970 108.800 0.037 0.000 2.198 377 G HA2 -0.210 3.757 3.960 0.012 0.000 0.260 377 G HA3 -0.210 3.757 3.960 0.012 0.000 0.260 377 G C -0.100 174.833 174.900 0.056 0.000 1.025 377 G CA -0.247 44.880 45.100 0.046 0.000 0.769 377 G HN 0.429 nan 8.290 nan 0.000 0.507 378 I N 2.010 122.624 120.570 0.074 0.000 2.312 378 I HA 0.283 4.460 4.170 0.012 0.000 0.291 378 I C -1.461 174.731 176.117 0.124 0.000 1.031 378 I CA -2.989 58.372 61.300 0.101 0.000 1.293 378 I CB 0.602 38.673 38.000 0.119 0.000 1.403 378 I HN -0.020 nan 8.210 nan 0.000 0.484 379 P HA 0.290 nan 4.420 nan 0.000 0.272 379 P C -0.833 176.532 177.300 0.108 0.000 1.230 379 P CA -0.263 62.890 63.100 0.088 0.000 0.788 379 P CB 1.259 33.001 31.700 0.069 0.000 0.949 380 L N 1.609 122.870 121.223 0.063 0.000 2.333 380 L HA 0.547 4.894 4.340 0.012 0.000 0.269 380 L C 0.421 177.305 176.870 0.022 0.000 1.010 380 L CA -1.131 53.725 54.840 0.026 0.000 0.818 380 L CB 1.564 43.593 42.059 -0.051 0.000 1.306 380 L HN 0.228 nan 8.230 nan 0.000 0.430 381 I N 1.706 122.285 120.570 0.015 0.000 2.321 381 I HA 0.377 4.554 4.170 0.012 0.000 0.291 381 I C 0.261 176.399 176.117 0.036 0.000 0.998 381 I CA -0.282 61.046 61.300 0.047 0.000 1.227 381 I CB 1.792 39.854 38.000 0.103 0.000 1.368 381 I HN 0.640 nan 8.210 nan 0.000 0.466 382 A N 7.732 130.575 122.820 0.038 0.000 2.310 382 A HA 0.200 4.527 4.320 0.012 0.000 0.300 382 A C -0.632 177.023 177.584 0.119 0.000 1.269 382 A CA -0.253 51.805 52.037 0.035 0.000 0.909 382 A CB -0.002 18.999 19.000 0.001 0.000 1.144 382 A HN 0.836 nan 8.150 nan 0.000 0.540 383 W N 7.246 128.540 121.300 -0.009 0.000 2.148 383 W HA 0.307 4.972 4.660 0.009 0.000 0.288 383 W C -2.913 173.671 176.519 0.107 0.000 0.920 383 W CA -2.743 54.644 57.345 0.071 0.000 1.904 383 W CB 1.348 30.912 29.460 0.173 0.000 2.083 383 W HN 0.503 nan 8.180 nan 0.000 0.398 384 P HA 0.082 nan 4.420 nan 0.000 0.271 384 P C 0.346 177.776 177.300 0.216 0.000 1.218 384 P CA 0.238 63.427 63.100 0.149 0.000 0.780 384 P CB 2.174 33.894 31.700 0.033 0.000 0.901 385 L N 1.518 122.859 121.223 0.196 0.000 2.641 385 L HA 0.211 4.558 4.340 0.012 0.000 0.207 385 L C 0.601 177.656 176.870 0.309 0.000 1.049 385 L CA 0.309 55.320 54.840 0.286 0.000 0.866 385 L CB 0.062 42.382 42.059 0.434 0.000 1.264 385 L HN 0.488 nan 8.230 nan 0.000 0.483 386 Y N -3.411 116.993 120.300 0.173 0.000 2.967 386 Y HA 0.757 5.315 4.550 0.012 0.000 0.311 386 Y C 0.469 176.452 175.900 0.137 0.000 1.555 386 Y CA -0.997 57.187 58.100 0.140 0.000 1.084 386 Y CB 0.233 38.779 38.460 0.142 0.000 1.508 386 Y HN -0.023 nan 8.280 nan 0.000 0.457 387 A N 0.906 123.927 122.820 0.335 0.000 5.584 387 A HA -0.302 4.025 4.320 0.012 0.000 0.303 387 A C 1.265 178.927 177.584 0.130 0.000 1.923 387 A CA 1.532 53.715 52.037 0.243 0.000 0.717 387 A CB -2.086 17.053 19.000 0.232 0.000 1.281 387 A HN 1.439 nan 8.150 nan 0.000 0.379 388 E N 1.054 121.306 120.200 0.087 0.000 2.403 388 E HA 0.078 4.435 4.350 0.012 0.000 0.188 388 E C 1.334 177.912 176.600 -0.037 0.000 1.056 388 E CA 1.030 57.442 56.400 0.020 0.000 0.892 388 E CB -0.347 29.364 29.700 0.019 0.000 1.049 388 E HN 0.730 nan 8.360 nan 0.000 0.465 389 Q N 0.954 120.716 119.800 -0.064 0.000 2.124 389 Q HA -0.071 4.276 4.340 0.012 0.000 0.202 389 Q C 1.893 177.868 176.000 -0.041 0.000 0.977 389 Q CA 1.724 57.472 55.803 -0.093 0.000 0.850 389 Q CB 0.012 28.648 28.738 -0.169 0.000 0.901 389 Q HN 0.249 nan 8.270 nan 0.000 0.429 390 K N 0.148 120.537 120.400 -0.019 0.000 2.057 390 K HA -0.122 4.205 4.320 0.012 0.000 0.207 390 K C 2.087 178.675 176.600 -0.020 0.000 1.049 390 K CA 1.400 57.680 56.287 -0.012 0.000 0.931 390 K CB -0.111 32.390 32.500 0.001 0.000 0.714 390 K HN 0.244 nan 8.250 nan 0.000 0.440 391 M N 1.003 120.584 119.600 -0.032 0.000 2.080 391 M HA -0.214 4.273 4.480 0.012 0.000 0.260 391 M C 1.683 177.950 176.300 -0.055 0.000 1.068 391 M CA 1.512 56.780 55.300 -0.052 0.000 1.109 391 M CB -0.535 32.000 32.600 -0.107 0.000 1.342 391 M HN 0.110 nan 8.290 nan 0.000 0.405 392 N N 0.855 119.522 118.700 -0.054 0.000 2.104 392 N HA -0.110 4.637 4.740 0.012 0.000 0.190 392 N C 1.731 177.257 175.510 0.027 0.000 1.024 392 N CA 1.790 54.834 53.050 -0.012 0.000 0.853 392 N CB -0.614 37.902 38.487 0.049 0.000 1.008 392 N HN 0.382 nan 8.380 nan 0.000 0.424 393 A N 0.646 123.469 122.820 0.005 0.000 1.902 393 A HA -0.078 4.249 4.320 0.012 0.000 0.217 393 A C 2.496 180.077 177.584 -0.004 0.000 1.181 393 A CA 1.348 53.386 52.037 0.002 0.000 0.623 393 A CB -0.785 18.207 19.000 -0.013 0.000 0.818 393 A HN 0.113 nan 8.150 nan 0.000 0.443 394 V N -0.265 119.642 119.914 -0.011 0.000 2.307 394 V HA -0.224 3.903 4.120 0.012 0.000 0.245 394 V C 2.491 178.579 176.094 -0.010 0.000 1.045 394 V CA 1.908 64.200 62.300 -0.013 0.000 1.024 394 V CB -0.808 31.008 31.823 -0.011 0.000 0.651 394 V HN 0.609 nan 8.190 nan 0.000 0.449 395 L N -0.252 120.964 121.223 -0.013 0.000 2.012 395 L HA -0.183 4.165 4.340 0.012 0.000 0.210 395 L C 2.194 179.073 176.870 0.014 0.000 1.073 395 L CA 2.022 56.855 54.840 -0.011 0.000 0.748 395 L CB -0.515 41.525 42.059 -0.031 0.000 0.891 395 L HN 0.204 nan 8.230 nan 0.000 0.431 396 L N -0.893 120.353 121.223 0.039 0.000 2.093 396 L HA -0.144 4.203 4.340 0.012 0.000 0.208 396 L C 2.582 179.463 176.870 0.017 0.000 1.085 396 L CA 1.370 56.238 54.840 0.046 0.000 0.755 396 L CB -0.574 41.521 42.059 0.060 0.000 0.904 396 L HN 0.530 nan 8.230 nan 0.000 0.435 397 S N -1.488 114.216 115.700 0.006 0.000 2.439 397 S HA -0.030 4.447 4.470 0.012 0.000 0.224 397 S C 1.623 176.220 174.600 -0.006 0.000 1.029 397 S CA 0.329 58.528 58.200 -0.002 0.000 0.946 397 S CB -0.017 63.177 63.200 -0.010 0.000 0.797 397 S HN 0.445 nan 8.310 nan 0.000 0.504 398 E N 0.135 120.330 120.200 -0.008 0.000 2.413 398 E HA 0.106 4.463 4.350 0.012 0.000 0.203 398 E C 1.122 177.713 176.600 -0.014 0.000 0.957 398 E CA 0.449 56.843 56.400 -0.012 0.000 0.950 398 E CB 0.253 29.946 29.700 -0.013 0.000 0.957 398 E HN 0.492 nan 8.360 nan 0.000 0.497 399 D N 0.588 120.978 120.400 -0.016 0.000 3.194 399 D HA 0.079 4.726 4.640 0.012 0.000 0.290 399 D C 1.914 178.198 176.300 -0.027 0.000 1.280 399 D CA 0.164 54.149 54.000 -0.025 0.000 1.058 399 D CB 0.036 40.816 40.800 -0.034 0.000 1.241 399 D HN -0.014 nan 8.370 nan 0.000 0.421 400 I N 0.620 121.177 120.570 -0.020 0.000 2.286 400 I HA -0.089 4.088 4.170 0.012 0.000 0.248 400 I C 0.536 176.648 176.117 -0.008 0.000 1.115 400 I CA 0.705 61.994 61.300 -0.019 0.000 1.392 400 I CB -0.146 37.853 38.000 -0.000 0.000 1.065 400 I HN 0.110 nan 8.210 nan 0.000 0.418 401 R N -0.101 120.398 120.500 -0.001 0.000 3.423 401 R HA -0.182 4.165 4.340 0.012 0.000 0.271 401 R C 0.422 176.727 176.300 0.009 0.000 1.093 401 R CA 0.345 56.447 56.100 0.002 0.000 0.730 401 R CB -2.019 28.281 30.300 -0.001 0.000 1.190 401 R HN 0.513 nan 8.270 nan 0.000 0.437 402 A N -0.584 122.243 122.820 0.013 0.000 2.508 402 A HA 0.643 4.970 4.320 0.012 0.000 0.257 402 A C 0.409 178.004 177.584 0.019 0.000 1.226 402 A CA 0.608 52.657 52.037 0.019 0.000 0.947 402 A CB 0.747 19.760 19.000 0.021 0.000 1.079 402 A HN 0.450 nan 8.150 nan 0.000 0.531 403 A N 0.070 122.898 122.820 0.014 0.000 2.414 403 A HA 0.723 5.050 4.320 0.012 0.000 0.306 403 A C -0.727 176.863 177.584 0.009 0.000 1.054 403 A CA -0.447 51.596 52.037 0.010 0.000 0.724 403 A CB 0.888 19.889 19.000 0.001 0.000 1.267 403 A HN 0.249 nan 8.150 nan 0.000 0.418 404 L N 1.459 122.691 121.223 0.014 0.000 2.379 404 L HA 0.588 4.935 4.340 0.012 0.000 0.269 404 L C 0.458 177.328 176.870 0.001 0.000 1.084 404 L CA -0.580 54.266 54.840 0.010 0.000 0.802 404 L CB 1.164 43.236 42.059 0.021 0.000 1.175 404 L HN 0.712 nan 8.230 nan 0.000 0.448 405 R N 2.198 122.687 120.500 -0.019 0.000 2.494 405 R HA 0.437 4.784 4.340 0.012 0.000 0.305 405 R C -2.393 173.862 176.300 -0.075 0.000 0.959 405 R CA -1.686 54.383 56.100 -0.052 0.000 0.864 405 R CB 1.928 32.188 30.300 -0.067 0.000 1.159 405 R HN 0.389 nan 8.270 nan 0.000 0.446 406 P HA 0.100 nan 4.420 nan 0.000 0.274 406 P C -0.947 176.237 177.300 -0.195 0.000 1.231 406 P CA -0.413 62.589 63.100 -0.163 0.000 0.790 406 P CB 0.925 32.455 31.700 -0.283 0.000 0.951 407 R N 1.607 122.023 120.500 -0.140 0.000 2.234 407 R HA 0.517 4.864 4.340 0.012 0.000 0.324 407 R C -0.483 175.726 176.300 -0.152 0.000 1.054 407 R CA -0.461 55.562 56.100 -0.128 0.000 0.912 407 R CB 0.280 30.533 30.300 -0.078 0.000 1.030 407 R HN 0.572 nan 8.270 nan 0.000 0.455 408 A N 3.517 126.235 122.820 -0.170 0.000 2.309 408 A HA 0.482 4.809 4.320 0.012 0.000 0.298 408 A C 0.429 177.957 177.584 -0.094 0.000 1.165 408 A CA -0.269 51.675 52.037 -0.155 0.000 0.821 408 A CB 1.111 20.001 19.000 -0.184 0.000 1.102 408 A HN 0.914 nan 8.150 nan 0.000 0.500 409 G N 0.762 109.520 108.800 -0.070 0.000 2.732 409 G HA2 0.246 4.213 3.960 0.012 0.000 0.244 409 G HA3 0.246 4.213 3.960 0.012 0.000 0.244 409 G C 0.161 175.035 174.900 -0.044 0.000 1.226 409 G CA 0.032 45.104 45.100 -0.047 0.000 0.860 409 G HN 0.687 nan 8.290 nan 0.000 0.583 410 D N -0.197 120.183 120.400 -0.033 0.000 2.178 410 D HA -0.112 4.535 4.640 0.012 0.000 0.201 410 D C 2.052 178.336 176.300 -0.027 0.000 0.980 410 D CA 1.447 55.428 54.000 -0.030 0.000 0.842 410 D CB -0.003 40.783 40.800 -0.024 0.000 0.948 410 D HN 0.576 nan 8.370 nan 0.000 0.472 411 D N -0.809 119.577 120.400 -0.023 0.000 2.378 411 D HA 0.028 4.675 4.640 0.012 0.000 0.227 411 D C 1.552 177.839 176.300 -0.021 0.000 1.012 411 D CA 0.921 54.911 54.000 -0.018 0.000 0.905 411 D CB -0.320 40.473 40.800 -0.011 0.000 0.895 411 D HN 0.245 nan 8.370 nan 0.000 0.532 412 G N -0.227 108.552 108.800 -0.035 0.000 2.176 412 G HA2 -0.277 3.690 3.960 0.012 0.000 0.253 412 G HA3 -0.277 3.690 3.960 0.012 0.000 0.253 412 G C -0.093 174.779 174.900 -0.048 0.000 0.979 412 G CA 0.244 45.317 45.100 -0.045 0.000 0.641 412 G HN 0.492 nan 8.290 nan 0.000 0.530 413 L N 1.806 123.010 121.223 -0.032 0.000 2.305 413 L HA 0.671 5.018 4.340 0.012 0.000 0.281 413 L C 0.449 177.294 176.870 -0.042 0.000 1.085 413 L CA -0.664 54.168 54.840 -0.014 0.000 0.813 413 L CB 1.702 43.764 42.059 0.005 0.000 1.157 413 L HN 0.081 nan 8.230 nan 0.000 0.436 414 V N 6.534 126.425 119.914 -0.038 0.000 2.368 414 V HA 0.419 4.546 4.120 0.012 0.000 0.266 414 V C 0.646 176.769 176.094 0.047 0.000 1.045 414 V CA -0.568 61.695 62.300 -0.062 0.000 0.899 414 V CB 0.460 32.140 31.823 -0.238 0.000 1.006 414 V HN 0.729 nan 8.190 nan 0.000 0.470 415 R N 3.320 123.832 120.500 0.019 0.000 2.577 415 R HA 0.321 4.668 4.340 0.012 0.000 0.269 415 R C 1.733 178.058 176.300 0.041 0.000 1.084 415 R CA -0.647 55.471 56.100 0.030 0.000 1.163 415 R CB 0.872 31.179 30.300 0.012 0.000 1.100 415 R HN 0.755 nan 8.270 nan 0.000 0.547 416 R N 0.819 121.338 120.500 0.033 0.000 2.105 416 R HA -0.197 4.150 4.340 0.012 0.000 0.239 416 R C 0.852 177.170 176.300 0.030 0.000 1.135 416 R CA 1.759 57.877 56.100 0.029 0.000 0.967 416 R CB -0.276 30.038 30.300 0.024 0.000 0.861 416 R HN 0.547 nan 8.270 nan 0.000 0.442 417 E N 1.042 121.257 120.200 0.025 0.000 2.085 417 E HA -0.215 4.142 4.350 0.012 0.000 0.194 417 E C 1.886 178.499 176.600 0.023 0.000 0.994 417 E CA 1.732 58.145 56.400 0.023 0.000 0.801 417 E CB -0.136 29.574 29.700 0.016 0.000 0.743 417 E HN 0.447 nan 8.360 nan 0.000 0.453 418 E N 0.225 120.437 120.200 0.019 0.000 2.072 418 E HA -0.094 4.263 4.350 0.012 0.000 0.190 418 E C 1.914 178.538 176.600 0.040 0.000 0.982 418 E CA 0.704 57.112 56.400 0.014 0.000 0.803 418 E CB -0.151 29.542 29.700 -0.012 0.000 0.755 418 E HN 0.088 nan 8.360 nan 0.000 0.453 419 V N 1.004 120.960 119.914 0.071 0.000 2.282 419 V HA -0.316 3.811 4.120 0.012 0.000 0.249 419 V C 2.394 178.522 176.094 0.056 0.000 1.057 419 V CA 2.105 64.467 62.300 0.104 0.000 1.032 419 V CB -1.048 30.828 31.823 0.088 0.000 0.645 419 V HN 0.455 nan 8.190 nan 0.000 0.447 420 A N -0.490 122.354 122.820 0.039 0.000 1.929 420 A HA -0.185 4.142 4.320 0.012 0.000 0.216 420 A C 2.413 180.021 177.584 0.040 0.000 1.176 420 A CA 1.663 53.722 52.037 0.037 0.000 0.628 420 A CB -0.532 18.490 19.000 0.037 0.000 0.816 420 A HN 0.461 nan 8.150 nan 0.000 0.444 421 R N -0.467 120.053 120.500 0.035 0.000 2.082 421 R HA -0.131 4.216 4.340 0.012 0.000 0.234 421 R C 2.047 178.368 176.300 0.035 0.000 1.136 421 R CA 2.029 58.147 56.100 0.030 0.000 0.935 421 R CB -0.628 29.684 30.300 0.020 0.000 0.842 421 R HN 0.307 nan 8.270 nan 0.000 0.430 422 V N 0.401 120.339 119.914 0.040 0.000 2.427 422 V HA -0.160 3.967 4.120 0.012 0.000 0.248 422 V C 2.233 178.361 176.094 0.056 0.000 1.051 422 V CA 1.562 63.889 62.300 0.045 0.000 1.048 422 V CB 0.110 31.963 31.823 0.049 0.000 0.666 422 V HN 0.245 nan 8.190 nan 0.000 0.456 423 V N -0.274 119.676 119.914 0.059 0.000 2.358 423 V HA -0.246 3.881 4.120 0.012 0.000 0.246 423 V C 2.445 178.577 176.094 0.063 0.000 1.047 423 V CA 2.396 64.733 62.300 0.061 0.000 1.035 423 V CB -0.638 31.212 31.823 0.046 0.000 0.658 423 V HN 0.514 nan 8.190 nan 0.000 0.452 424 K N 0.002 120.436 120.400 0.056 0.000 2.062 424 K HA -0.046 4.281 4.320 0.012 0.000 0.205 424 K C 2.257 178.885 176.600 0.048 0.000 1.051 424 K CA 1.205 57.524 56.287 0.054 0.000 0.941 424 K CB -0.644 31.885 32.500 0.048 0.000 0.719 424 K HN 0.531 nan 8.250 nan 0.000 0.440 425 G N 1.596 110.421 108.800 0.042 0.000 2.469 425 G HA2 -0.276 3.691 3.960 0.012 0.000 0.219 425 G HA3 -0.276 3.691 3.960 0.012 0.000 0.219 425 G C 1.410 176.334 174.900 0.041 0.000 1.150 425 G CA 0.787 45.909 45.100 0.037 0.000 0.763 425 G HN 0.157 nan 8.290 nan 0.000 0.561 426 L N 0.089 121.342 121.223 0.049 0.000 2.005 426 L HA 0.078 4.425 4.340 0.012 0.000 0.207 426 L C 2.679 179.585 176.870 0.059 0.000 1.072 426 L CA 1.662 56.535 54.840 0.056 0.000 0.744 426 L CB -0.251 41.849 42.059 0.068 0.000 0.895 426 L HN 0.099 nan 8.230 nan 0.000 0.433 427 M N -0.808 118.831 119.600 0.065 0.000 2.419 427 M HA -0.023 4.464 4.480 0.012 0.000 0.264 427 M C 1.501 177.834 176.300 0.055 0.000 1.082 427 M CA 1.296 56.637 55.300 0.068 0.000 1.119 427 M CB -0.762 31.888 32.600 0.082 0.000 1.398 427 M HN 0.624 nan 8.290 nan 0.000 0.453 428 E N -1.739 118.490 120.200 0.048 0.000 2.626 428 E HA 0.234 4.592 4.350 0.012 0.000 0.198 428 E C 0.888 177.508 176.600 0.033 0.000 0.943 428 E CA 0.135 56.559 56.400 0.039 0.000 1.515 428 E CB -0.241 29.483 29.700 0.040 0.000 1.677 428 E HN 0.198 nan 8.360 nan 0.000 0.897 429 G N 1.139 109.960 108.800 0.034 0.000 2.537 429 G HA2 0.093 4.060 3.960 0.012 0.000 0.273 429 G HA3 0.093 4.060 3.960 0.012 0.000 0.273 429 G C 0.534 175.449 174.900 0.025 0.000 1.189 429 G CA -0.315 44.802 45.100 0.028 0.000 0.881 429 G HN -0.052 nan 8.290 nan 0.000 0.535 430 E N -0.082 120.130 120.200 0.021 0.000 2.097 430 E HA -0.175 4.182 4.350 0.012 0.000 0.196 430 E C 2.100 178.711 176.600 0.018 0.000 1.000 430 E CA 1.184 57.595 56.400 0.018 0.000 0.804 430 E CB -0.186 29.523 29.700 0.015 0.000 0.740 430 E HN 0.806 nan 8.360 nan 0.000 0.454 431 E N -0.350 119.861 120.200 0.019 0.000 2.086 431 E HA -0.190 4.167 4.350 0.012 0.000 0.200 431 E C 1.938 178.551 176.600 0.022 0.000 1.012 431 E CA 1.407 57.818 56.400 0.018 0.000 0.812 431 E CB -0.304 29.406 29.700 0.018 0.000 0.743 431 E HN 0.293 nan 8.360 nan 0.000 0.453 432 G N 0.213 109.029 108.800 0.027 0.000 2.598 432 G HA2 -0.161 3.806 3.960 0.012 0.000 0.215 432 G HA3 -0.161 3.806 3.960 0.012 0.000 0.215 432 G C 1.350 176.268 174.900 0.031 0.000 1.131 432 G CA 0.076 45.195 45.100 0.032 0.000 0.785 432 G HN 0.066 nan 8.290 nan 0.000 0.539 433 K N 0.988 121.403 120.400 0.026 0.000 2.025 433 K HA -0.020 4.307 4.320 0.012 0.000 0.207 433 K C 2.658 179.272 176.600 0.023 0.000 1.049 433 K CA 1.125 57.426 56.287 0.024 0.000 0.933 433 K CB -1.083 31.430 32.500 0.020 0.000 0.714 433 K HN 0.222 nan 8.250 nan 0.000 0.438 434 G N 1.979 110.791 108.800 0.020 0.000 2.459 434 G HA2 -0.240 3.727 3.960 0.012 0.000 0.217 434 G HA3 -0.240 3.727 3.960 0.012 0.000 0.217 434 G C 1.737 176.649 174.900 0.021 0.000 1.183 434 G CA 1.797 46.908 45.100 0.018 0.000 0.776 434 G HN 0.228 nan 8.290 nan 0.000 0.552 435 V N -0.792 119.136 119.914 0.023 0.000 2.427 435 V HA -0.029 4.098 4.120 0.012 0.000 0.248 435 V C 2.548 178.662 176.094 0.033 0.000 1.051 435 V CA 2.206 64.522 62.300 0.027 0.000 1.048 435 V CB -0.672 31.168 31.823 0.028 0.000 0.666 435 V HN 0.351 nan 8.190 nan 0.000 0.456 436 R N 0.590 121.111 120.500 0.035 0.000 2.075 436 R HA -0.137 4.210 4.340 0.012 0.000 0.232 436 R C 2.317 178.637 176.300 0.034 0.000 1.126 436 R CA 1.911 58.033 56.100 0.038 0.000 0.963 436 R CB -0.323 30.000 30.300 0.037 0.000 0.858 436 R HN 0.588 nan 8.270 nan 0.000 0.435 437 N N 0.924 119.641 118.700 0.029 0.000 2.120 437 N HA -0.192 4.556 4.740 0.012 0.000 0.188 437 N C 1.541 177.070 175.510 0.031 0.000 1.024 437 N CA 1.311 54.378 53.050 0.028 0.000 0.852 437 N CB -0.246 38.254 38.487 0.023 0.000 1.003 437 N HN 0.111 nan 8.380 nan 0.000 0.424 438 K N 0.606 121.024 120.400 0.030 0.000 2.057 438 K HA 0.056 4.383 4.320 0.012 0.000 0.207 438 K C 1.785 178.410 176.600 0.042 0.000 1.049 438 K CA 1.010 57.316 56.287 0.031 0.000 0.931 438 K CB -0.180 32.334 32.500 0.024 0.000 0.714 438 K HN 0.011 nan 8.250 nan 0.000 0.440 439 M N 0.703 120.330 119.600 0.044 0.000 2.229 439 M HA -0.097 4.390 4.480 0.012 0.000 0.264 439 M C 2.041 178.374 176.300 0.056 0.000 1.063 439 M CA 1.435 56.768 55.300 0.054 0.000 1.114 439 M CB -0.655 31.978 32.600 0.055 0.000 1.387 439 M HN 0.221 nan 8.290 nan 0.000 0.420 440 K N 0.679 121.106 120.400 0.046 0.000 2.026 440 K HA -0.186 4.141 4.320 0.012 0.000 0.208 440 K C 1.730 178.358 176.600 0.047 0.000 1.048 440 K CA 1.583 57.894 56.287 0.040 0.000 0.929 440 K CB 0.037 32.556 32.500 0.032 0.000 0.713 440 K HN 0.361 nan 8.250 nan 0.000 0.439 441 E N 0.475 120.706 120.200 0.051 0.000 2.110 441 E HA -0.192 4.165 4.350 0.012 0.000 0.193 441 E C 2.078 178.733 176.600 0.092 0.000 0.988 441 E CA 1.226 57.662 56.400 0.061 0.000 0.804 441 E CB -0.057 29.676 29.700 0.054 0.000 0.745 441 E HN 0.325 nan 8.360 nan 0.000 0.458 442 L N 0.901 122.189 121.223 0.108 0.000 2.156 442 L HA -0.141 4.206 4.340 0.012 0.000 0.208 442 L C 2.614 179.587 176.870 0.172 0.000 1.095 442 L CA 0.926 55.879 54.840 0.188 0.000 0.770 442 L CB -0.333 41.833 42.059 0.177 0.000 0.914 442 L HN 0.056 nan 8.230 nan 0.000 0.439 443 K N 0.756 121.213 120.400 0.096 0.000 2.057 443 K HA -0.240 4.088 4.320 0.012 0.000 0.207 443 K C 1.909 178.519 176.600 0.017 0.000 1.049 443 K CA 1.712 58.028 56.287 0.048 0.000 0.931 443 K CB 0.090 32.610 32.500 0.034 0.000 0.714 443 K HN 0.197 nan 8.250 nan 0.000 0.440 444 E N 0.093 120.312 120.200 0.032 0.000 2.051 444 E HA -0.149 4.208 4.350 0.012 0.000 0.192 444 E C 1.848 178.457 176.600 0.014 0.000 0.991 444 E CA 1.513 57.925 56.400 0.021 0.000 0.799 444 E CB -0.149 29.572 29.700 0.034 0.000 0.748 444 E HN 0.460 nan 8.360 nan 0.000 0.449 445 A N 0.762 123.619 122.820 0.061 0.000 1.969 445 A HA -0.056 4.271 4.320 0.012 0.000 0.218 445 A C 2.327 179.823 177.584 -0.148 0.000 1.169 445 A CA 1.567 53.655 52.037 0.084 0.000 0.635 445 A CB -0.701 18.468 19.000 0.283 0.000 0.810 445 A HN 0.296 nan 8.150 nan 0.000 0.445 446 A N -0.958 121.682 122.820 -0.300 0.000 1.940 446 A HA -0.222 4.105 4.320 0.012 0.000 0.219 446 A C 2.386 179.771 177.584 -0.332 0.000 1.176 446 A CA 1.720 53.370 52.037 -0.645 0.000 0.631 446 A CB -1.395 17.380 19.000 -0.375 0.000 0.814 446 A HN 0.819 nan 8.150 nan 0.000 0.446 447 C N -0.578 118.623 119.300 -0.165 0.000 2.453 447 C HA -0.068 4.399 4.460 0.012 0.000 0.277 447 C C 2.773 177.715 174.990 -0.080 0.000 1.262 447 C CA 1.483 60.443 59.018 -0.098 0.000 1.718 447 C CB -1.213 26.495 27.740 -0.053 0.000 2.031 447 C HN 0.687 nan 8.230 nan 0.000 0.480 448 R N 0.444 120.907 120.500 -0.061 0.000 2.096 448 R HA -0.143 4.205 4.340 0.012 0.000 0.240 448 R C 2.094 178.379 176.300 -0.025 0.000 1.139 448 R CA 2.657 58.744 56.100 -0.022 0.000 0.952 448 R CB -0.373 29.938 30.300 0.018 0.000 0.854 448 R HN 0.644 nan 8.270 nan 0.000 0.436 449 V N -1.503 118.373 119.914 -0.064 0.000 2.970 449 V HA -0.030 4.097 4.120 0.012 0.000 0.260 449 V C 1.712 177.796 176.094 -0.016 0.000 1.100 449 V CA 1.315 63.603 62.300 -0.020 0.000 1.122 449 V CB -0.275 31.541 31.823 -0.011 0.000 0.721 449 V HN 0.238 nan 8.190 nan 0.000 0.483 450 L N -0.607 120.588 121.223 -0.047 0.000 2.640 450 L HA 0.297 4.644 4.340 0.012 0.000 0.230 450 L C 1.232 178.099 176.870 -0.005 0.000 1.123 450 L CA -0.058 54.773 54.840 -0.014 0.000 0.900 450 L CB -0.072 41.969 42.059 -0.030 0.000 1.146 450 L HN 0.230 nan 8.230 nan 0.000 0.484 451 K N 0.284 120.679 120.400 -0.010 0.000 2.187 451 K HA -0.034 4.293 4.320 0.012 0.000 0.247 451 K C 0.565 177.166 176.600 0.003 0.000 1.019 451 K CA -0.413 55.870 56.287 -0.006 0.000 0.893 451 K CB 0.610 33.105 32.500 -0.007 0.000 1.025 451 K HN -0.134 nan 8.250 nan 0.000 0.500 452 D N 0.907 121.306 120.400 -0.003 0.000 2.190 452 D HA -0.163 4.484 4.640 0.012 0.000 0.200 452 D C 0.625 176.930 176.300 0.008 0.000 0.992 452 D CA 1.631 55.630 54.000 -0.001 0.000 0.854 452 D CB 0.011 40.806 40.800 -0.009 0.000 0.936 452 D HN 0.462 nan 8.370 nan 0.000 0.462 453 D N -0.793 119.611 120.400 0.007 0.000 2.571 453 D HA 0.210 4.857 4.640 0.012 0.000 0.239 453 D C 0.342 176.649 176.300 0.012 0.000 1.267 453 D CA -0.183 53.822 54.000 0.009 0.000 0.823 453 D CB 0.213 41.015 40.800 0.004 0.000 1.056 453 D HN 0.002 nan 8.370 nan 0.000 0.494 454 G N -0.600 108.210 108.800 0.017 0.000 2.569 454 G HA2 0.224 4.191 3.960 0.012 0.000 0.249 454 G HA3 0.224 4.191 3.960 0.012 0.000 0.249 454 G C 1.384 176.307 174.900 0.037 0.000 1.216 454 G CA 0.191 45.305 45.100 0.024 0.000 0.845 454 G HN 0.190 nan 8.290 nan 0.000 0.568 455 T N -1.132 113.451 114.554 0.049 0.000 2.788 455 T HA -0.152 4.205 4.350 0.012 0.000 0.268 455 T C 2.386 177.143 174.700 0.095 0.000 1.044 455 T CA 1.769 63.902 62.100 0.054 0.000 1.139 455 T CB -0.274 68.621 68.868 0.044 0.000 0.867 455 T HN 0.286 nan 8.240 nan 0.000 0.454 456 S N 1.350 117.123 115.700 0.122 0.000 2.368 456 S HA -0.086 4.391 4.470 0.012 0.000 0.224 456 S C 2.360 177.030 174.600 0.117 0.000 1.029 456 S CA 1.576 59.860 58.200 0.141 0.000 0.988 456 S CB -0.892 62.401 63.200 0.155 0.000 0.838 456 S HN 0.666 nan 8.310 nan 0.000 0.462 457 T N 2.402 117.011 114.554 0.092 0.000 2.746 457 T HA -0.080 4.277 4.350 0.012 0.000 0.267 457 T C 1.772 176.520 174.700 0.080 0.000 1.039 457 T CA 1.191 63.348 62.100 0.095 0.000 1.142 457 T CB -0.226 68.682 68.868 0.067 0.000 0.866 457 T HN 0.398 nan 8.240 nan 0.000 0.444 458 K N 1.078 121.513 120.400 0.057 0.000 2.063 458 K HA -0.026 4.301 4.320 0.012 0.000 0.208 458 K C 2.630 179.244 176.600 0.022 0.000 1.048 458 K CA 1.288 57.597 56.287 0.037 0.000 0.928 458 K CB -0.269 32.248 32.500 0.029 0.000 0.713 458 K HN 0.293 nan 8.250 nan 0.000 0.442 459 A N 1.217 124.070 122.820 0.054 0.000 1.898 459 A HA -0.124 4.203 4.320 0.012 0.000 0.216 459 A C 2.086 179.610 177.584 -0.100 0.000 1.181 459 A CA 1.004 53.082 52.037 0.069 0.000 0.620 459 A CB -0.460 18.657 19.000 0.195 0.000 0.819 459 A HN 0.222 nan 8.150 nan 0.000 0.442 460 L N -0.312 120.882 121.223 -0.048 0.000 2.056 460 L HA -0.073 4.274 4.340 0.012 0.000 0.207 460 L C 2.553 179.216 176.870 -0.345 0.000 1.078 460 L CA 2.431 57.184 54.840 -0.145 0.000 0.749 460 L CB -0.764 41.321 42.059 0.044 0.000 0.901 460 L HN 0.327 nan 8.230 nan 0.000 0.433 461 S N -0.880 114.714 115.700 -0.178 0.000 2.359 461 S HA -0.180 4.298 4.470 0.012 0.000 0.224 461 S C 2.044 176.487 174.600 -0.262 0.000 1.035 461 S CA 1.626 59.728 58.200 -0.163 0.000 1.018 461 S CB -0.383 62.858 63.200 0.068 0.000 0.876 461 S HN 0.491 nan 8.310 nan 0.000 0.448 462 L N 0.836 121.917 121.223 -0.238 0.000 2.042 462 L HA -0.108 4.239 4.340 0.012 0.000 0.210 462 L C 2.448 179.047 176.870 -0.453 0.000 1.076 462 L CA 1.255 55.943 54.840 -0.253 0.000 0.749 462 L CB -0.684 41.272 42.059 -0.172 0.000 0.893 462 L HN 0.260 nan 8.230 nan 0.000 0.432 463 V N 0.000 119.482 119.914 -0.720 0.000 2.261 463 V HA -0.293 3.834 4.120 0.012 0.000 0.246 463 V C 2.745 178.139 176.094 -1.167 0.000 1.047 463 V CA 1.854 63.518 62.300 -1.061 0.000 1.015 463 V CB -0.882 30.189 31.823 -1.252 0.000 0.642 463 V HN 0.495 nan 8.190 nan 0.000 0.446 464 A N -0.296 121.975 122.820 -0.915 0.000 1.940 464 A HA -0.215 4.112 4.320 0.012 0.000 0.219 464 A C 2.164 179.586 177.584 -0.270 0.000 1.176 464 A CA 2.122 53.811 52.037 -0.580 0.000 0.631 464 A CB -0.604 17.970 19.000 -0.710 0.000 0.814 464 A HN 0.451 nan 8.150 nan 0.000 0.446 465 L N -0.197 120.871 121.223 -0.259 0.000 2.046 465 L HA -0.137 4.210 4.340 0.012 0.000 0.208 465 L C 2.214 179.043 176.870 -0.068 0.000 1.077 465 L CA 2.220 56.994 54.840 -0.110 0.000 0.747 465 L CB -0.548 41.456 42.059 -0.093 0.000 0.896 465 L HN 0.334 nan 8.230 nan 0.000 0.432 466 K N -1.490 118.821 120.400 -0.149 0.000 2.063 466 K HA -0.216 4.111 4.320 0.012 0.000 0.208 466 K C 1.976 178.659 176.600 0.138 0.000 1.048 466 K CA 1.749 58.011 56.287 -0.040 0.000 0.928 466 K CB -0.323 32.097 32.500 -0.133 0.000 0.713 466 K HN 0.378 nan 8.250 nan 0.000 0.442 467 W N 1.460 122.714 121.300 -0.077 0.000 2.379 467 W HA -0.072 4.595 4.660 0.012 0.000 0.307 467 W C 1.895 178.412 176.519 -0.003 0.000 1.200 467 W CA 0.645 57.941 57.345 -0.081 0.000 1.297 467 W CB -0.740 28.609 29.460 -0.184 0.000 1.140 467 W HN 0.057 nan 8.180 nan 0.000 0.507 468 K N -0.045 120.479 120.400 0.208 0.000 2.103 468 K HA -0.138 4.189 4.320 0.012 0.000 0.207 468 K C 2.209 178.876 176.600 0.112 0.000 1.048 468 K CA 1.806 58.168 56.287 0.124 0.000 0.930 468 K CB -0.466 32.080 32.500 0.076 0.000 0.716 468 K HN 0.027 nan 8.250 nan 0.000 0.444 469 A N 0.951 123.841 122.820 0.116 0.000 1.897 469 A HA -0.185 4.142 4.320 0.012 0.000 0.215 469 A C 2.045 179.699 177.584 0.117 0.000 1.181 469 A CA 1.221 53.314 52.037 0.093 0.000 0.620 469 A CB -0.734 18.312 19.000 0.076 0.000 0.821 469 A HN 0.349 nan 8.150 nan 0.000 0.443 470 H N 0.260 119.383 119.070 0.089 0.000 2.319 470 H HA -0.190 4.373 4.556 0.012 0.000 0.297 470 H C 2.098 177.462 175.328 0.060 0.000 1.097 470 H CA 2.344 58.446 56.048 0.090 0.000 1.285 470 H CB -0.004 29.840 29.762 0.138 0.000 1.368 470 H HN 0.390 nan 8.280 nan 0.000 0.495 471 K N 1.300 121.823 120.400 0.204 0.000 2.057 471 K HA -0.108 4.219 4.320 0.012 0.000 0.207 471 K C 2.425 179.044 176.600 0.032 0.000 1.049 471 K CA 1.483 57.839 56.287 0.115 0.000 0.931 471 K CB -0.293 32.267 32.500 0.100 0.000 0.714 471 K HN 0.176 nan 8.250 nan 0.000 0.440 472 K N 0.317 120.738 120.400 0.035 0.000 2.009 472 K HA -0.186 4.141 4.320 0.012 0.000 0.210 472 K C 1.635 178.226 176.600 -0.015 0.000 1.049 472 K CA 1.795 58.089 56.287 0.012 0.000 0.929 472 K CB -0.099 32.413 32.500 0.020 0.000 0.714 472 K HN 0.116 nan 8.250 nan 0.000 0.440 473 E N 0.855 121.033 120.200 -0.037 0.000 2.153 473 E HA -0.177 4.181 4.350 0.012 0.000 0.194 473 E C 1.925 178.474 176.600 -0.085 0.000 0.988 473 E CA 0.607 56.969 56.400 -0.063 0.000 0.811 473 E CB -0.230 29.420 29.700 -0.084 0.000 0.746 473 E HN 0.245 nan 8.360 nan 0.000 0.466 474 L N 1.409 122.564 121.223 -0.113 0.000 2.044 474 L HA -0.079 4.268 4.340 0.012 0.000 0.205 474 L C 1.856 178.704 176.870 -0.038 0.000 1.075 474 L CA 1.666 56.450 54.840 -0.093 0.000 0.747 474 L CB -0.210 41.792 42.059 -0.095 0.000 0.903 474 L HN -0.089 nan 8.230 nan 0.000 0.435 475 E N 0.127 120.314 120.200 -0.022 0.000 2.285 475 E HA -0.121 4.236 4.350 0.012 0.000 0.194 475 E C 0.874 177.468 176.600 -0.010 0.000 0.997 475 E CA 0.289 56.684 56.400 -0.009 0.000 0.845 475 E CB -0.100 29.599 29.700 -0.002 0.000 0.782 475 E HN 0.746 nan 8.360 nan 0.000 0.491 476 Q N 0.000 119.791 119.800 -0.016 0.000 2.315 476 Q HA 0.000 4.347 4.340 0.012 0.000 0.214 476 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 476 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 476 Q HN 0.000 nan 8.270 nan 0.000 0.481