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 3khd_1_C DATA FIRST_RESID 19 DATA SEQUENCE AAGASMQSAA NITLRQILEP NNVNLRSKKT HIVCTLGPAC KSVETLVKLI DATA SEQUENCE DAGMDICRFN FSHGSHEDHK EMFNNVLKAQ ELRPNCLLGM LLDTKXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXEKD DATA SEQUENCE KNDILNFAIP MGCNFIAASF IQSADDVRLI RNLLGPRGRH IKIIPKIENI DATA SEQUENCE EGIIHFDKIL AESDGIMIAR GDLGXXXSPE KVFLAQKLMI SKCNLQGKPI DATA SEQUENCE ITATQMLESM TKNPRPTRAE VTDVANAVLD GTDCVMLSGE TAGGKFPVEA DATA SEQUENCE VTIMSKICLE AEACIDYKLL YQSLVNAIET PISVQEAVAR SAVETAESIQ DATA SEQUENCE ASLIIALTET GYTARLIAKY KPSCTILALS ASDSTVKCLN VHRGVTCIKV DATA SEQUENCE GSXXXTDIVI RNAIEIAKQR NXAKVGDSVI AIHGXXXXXX XXTNLMKVVQ DATA SEQUENCE I 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 19 A HA 0.000 nan 4.320 nan 0.000 0.244 19 A C 0.000 177.567 177.584 -0.029 0.000 1.274 19 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 19 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 20 A N 0.653 123.448 122.820 -0.041 0.000 2.708 20 A HA 0.631 4.951 4.320 0.001 0.000 0.293 20 A C 0.953 178.474 177.584 -0.105 0.000 1.303 20 A CA 0.973 52.970 52.037 -0.067 0.000 0.949 20 A CB -0.901 18.063 19.000 -0.061 0.000 1.121 20 A HN 1.335 nan 8.150 nan 0.000 0.542 21 G N -0.683 108.067 108.800 -0.083 0.000 3.039 21 G HA2 0.561 4.522 3.960 0.001 0.000 0.159 21 G HA3 0.561 4.522 3.960 0.001 0.000 0.159 21 G C 0.252 175.102 174.900 -0.085 0.000 1.284 21 G CA 0.039 45.086 45.100 -0.089 0.000 0.996 21 G HN 0.730 nan 8.290 nan 0.000 0.592 22 A N -0.134 122.651 122.820 -0.058 0.000 2.388 22 A HA 0.565 4.886 4.320 0.001 0.000 0.257 22 A C 0.854 178.422 177.584 -0.028 0.000 1.095 22 A CA 0.452 52.464 52.037 -0.041 0.000 0.791 22 A CB 0.055 19.038 19.000 -0.027 0.000 1.029 22 A HN 1.498 nan 8.150 nan 0.000 0.489 23 S N 2.184 117.874 115.700 -0.018 0.000 2.693 23 S HA 0.369 4.839 4.470 0.001 0.000 0.276 23 S C 1.099 175.697 174.600 -0.004 0.000 1.192 23 S CA 0.062 58.257 58.200 -0.008 0.000 0.994 23 S CB 0.637 63.838 63.200 0.001 0.000 1.012 23 S HN 0.783 nan 8.310 nan 0.000 0.550 24 M N 0.852 120.451 119.600 -0.002 0.000 2.103 24 M HA -0.182 4.298 4.480 0.001 0.000 0.255 24 M C 2.152 178.453 176.300 0.002 0.000 1.074 24 M CA 2.175 57.475 55.300 -0.001 0.000 1.090 24 M CB -1.147 31.453 32.600 0.001 0.000 1.325 24 M HN 0.909 nan 8.290 nan 0.000 0.403 25 Q N -0.750 119.053 119.800 0.006 0.000 2.172 25 Q HA 0.052 4.393 4.340 0.001 0.000 0.200 25 Q C 2.080 178.086 176.000 0.010 0.000 0.964 25 Q CA 2.302 58.110 55.803 0.009 0.000 0.855 25 Q CB -0.502 28.244 28.738 0.013 0.000 0.918 25 Q HN 0.727 nan 8.270 nan 0.000 0.444 26 S N -0.228 115.478 115.700 0.009 0.000 2.387 26 S HA 0.054 4.524 4.470 0.001 0.000 0.226 26 S C 1.998 176.602 174.600 0.007 0.000 1.026 26 S CA 1.248 59.455 58.200 0.011 0.000 0.972 26 S CB -0.583 62.621 63.200 0.007 0.000 0.814 26 S HN 0.466 nan 8.310 nan 0.000 0.477 27 A N 0.965 123.786 122.820 0.001 0.000 1.929 27 A HA 0.486 4.806 4.320 0.001 0.000 0.216 27 A C 2.457 180.041 177.584 0.000 0.000 1.176 27 A CA 1.571 53.607 52.037 -0.002 0.000 0.628 27 A CB -0.780 18.216 19.000 -0.007 0.000 0.816 27 A HN 0.921 nan 8.150 nan 0.000 0.444 28 A N -0.310 122.511 122.820 0.002 0.000 2.119 28 A HA -0.033 4.288 4.320 0.001 0.000 0.217 28 A C 1.487 179.073 177.584 0.004 0.000 1.153 28 A CA 1.183 53.221 52.037 0.002 0.000 0.692 28 A CB -0.341 18.660 19.000 0.002 0.000 0.799 28 A HN 0.456 nan 8.150 nan 0.000 0.458 29 N N -0.451 118.253 118.700 0.007 0.000 2.336 29 N HA 0.116 4.857 4.740 0.001 0.000 0.189 29 N C 0.471 175.987 175.510 0.010 0.000 1.113 29 N CA 0.701 53.757 53.050 0.010 0.000 0.858 29 N CB -0.268 38.227 38.487 0.013 0.000 0.970 29 N HN 0.429 nan 8.380 nan 0.000 0.471 30 I N 1.341 121.916 120.570 0.008 0.000 2.742 30 I HA 0.086 4.256 4.170 0.001 0.000 0.287 30 I C 1.289 177.410 176.117 0.006 0.000 1.186 30 I CA -0.367 60.938 61.300 0.008 0.000 1.417 30 I CB -1.263 36.739 38.000 0.005 0.000 1.377 30 I HN 0.188 nan 8.210 nan 0.000 0.556 31 T N 2.941 117.500 114.554 0.008 0.000 2.847 31 T HA 0.573 4.923 4.350 0.001 0.000 0.279 31 T C 1.182 175.884 174.700 0.004 0.000 0.984 31 T CA -0.238 61.865 62.100 0.006 0.000 0.988 31 T CB 1.140 70.012 68.868 0.007 0.000 1.040 31 T HN 0.589 nan 8.240 nan 0.000 0.528 32 L N 0.440 121.664 121.223 0.003 0.000 2.141 32 L HA 0.008 4.348 4.340 0.001 0.000 0.209 32 L C 3.555 180.426 176.870 0.002 0.000 1.094 32 L CA 1.509 56.350 54.840 0.002 0.000 0.763 32 L CB -0.826 41.233 42.059 0.001 0.000 0.908 32 L HN 0.930 nan 8.230 nan 0.000 0.437 33 R N -0.051 120.451 120.500 0.003 0.000 2.115 33 R HA -0.158 4.182 4.340 0.001 0.000 0.230 33 R C 1.907 178.210 176.300 0.004 0.000 1.111 33 R CA 1.583 57.685 56.100 0.003 0.000 0.976 33 R CB -1.166 29.137 30.300 0.004 0.000 0.870 33 R HN 0.513 nan 8.270 nan 0.000 0.445 34 Q N -0.734 119.069 119.800 0.005 0.000 2.172 34 Q HA 0.063 4.404 4.340 0.001 0.000 0.200 34 Q C 2.494 178.497 176.000 0.004 0.000 0.964 34 Q CA 1.781 57.588 55.803 0.006 0.000 0.855 34 Q CB -0.100 28.643 28.738 0.009 0.000 0.918 34 Q HN 0.683 nan 8.270 nan 0.000 0.444 35 I N -1.034 119.537 120.570 0.002 0.000 2.927 35 I HA 0.056 4.226 4.170 0.001 0.000 0.268 35 I C 1.942 178.058 176.117 -0.002 0.000 1.153 35 I CA 0.826 62.126 61.300 -0.000 0.000 1.459 35 I CB -0.485 37.515 38.000 -0.001 0.000 1.149 35 I HN 0.093 nan 8.210 nan 0.000 0.443 36 L N -0.786 120.437 121.223 -0.001 0.000 2.253 36 L HA 0.199 4.539 4.340 0.001 0.000 0.205 36 L C 0.756 177.625 176.870 -0.003 0.000 1.078 36 L CA 0.495 55.333 54.840 -0.002 0.000 0.805 36 L CB 0.106 42.164 42.059 -0.002 0.000 0.963 36 L HN 0.465 nan 8.230 nan 0.000 0.459 37 E N 1.538 121.737 120.200 -0.001 0.000 2.171 37 E HA 0.271 4.621 4.350 0.001 0.000 0.271 37 E C -2.296 174.304 176.600 -0.001 0.000 0.916 37 E CA -2.203 54.196 56.400 -0.001 0.000 0.774 37 E CB 1.290 30.990 29.700 -0.001 0.000 1.128 37 E HN -0.047 nan 8.360 nan 0.000 0.403 38 P HA -0.022 nan 4.420 nan 0.000 0.267 38 P C -0.868 176.432 177.300 0.001 0.000 1.209 38 P CA -0.143 62.956 63.100 -0.002 0.000 0.763 38 P CB 0.160 31.857 31.700 -0.004 0.000 0.816 39 N N 2.107 120.809 118.700 0.003 0.000 2.513 39 N HA 0.048 4.788 4.740 0.001 0.000 0.268 39 N C -0.326 175.187 175.510 0.004 0.000 1.180 39 N CA -0.489 52.564 53.050 0.005 0.000 0.948 39 N CB 0.100 38.593 38.487 0.009 0.000 1.083 39 N HN 0.209 nan 8.380 nan 0.000 0.455 40 N N 1.439 120.141 118.700 0.004 0.000 2.609 40 N HA 0.417 5.157 4.740 0.001 0.000 0.234 40 N C -0.968 174.544 175.510 0.004 0.000 1.001 40 N CA -0.369 52.683 53.050 0.003 0.000 0.926 40 N CB 1.440 39.928 38.487 0.001 0.000 1.130 40 N HN 0.583 nan 8.380 nan 0.000 0.510 41 V N 1.113 121.031 119.914 0.006 0.000 3.049 41 V HA 0.362 4.482 4.120 0.001 0.000 0.309 41 V C -0.079 176.020 176.094 0.007 0.000 1.148 41 V CA -1.277 61.027 62.300 0.007 0.000 0.990 41 V CB 2.056 33.886 31.823 0.011 0.000 1.039 41 V HN 0.460 nan 8.190 nan 0.000 0.430 42 N N 1.785 120.489 118.700 0.006 0.000 2.411 42 N HA 0.161 4.901 4.740 0.001 0.000 0.261 42 N C 0.750 176.264 175.510 0.008 0.000 1.248 42 N CA 0.053 53.106 53.050 0.005 0.000 0.885 42 N CB 0.738 39.227 38.487 0.004 0.000 1.062 42 N HN 0.647 nan 8.380 nan 0.000 0.471 43 L N 3.255 124.482 121.223 0.005 0.000 2.187 43 L HA -0.081 4.260 4.340 0.001 0.000 0.213 43 L C 2.187 179.060 176.870 0.005 0.000 1.100 43 L CA 1.407 56.251 54.840 0.007 0.000 0.765 43 L CB -0.259 41.802 42.059 0.004 0.000 0.904 43 L HN 0.627 nan 8.230 nan 0.000 0.437 44 R N -1.020 119.479 120.500 -0.002 0.000 2.299 44 R HA 0.110 4.450 4.340 0.001 0.000 0.197 44 R C 2.214 178.516 176.300 0.003 0.000 0.971 44 R CA 0.711 56.803 56.100 -0.013 0.000 1.030 44 R CB -0.227 30.059 30.300 -0.025 0.000 0.932 44 R HN 0.453 nan 8.270 nan 0.000 0.477 45 S N 1.482 117.192 115.700 0.016 0.000 2.555 45 S HA -0.018 4.453 4.470 0.001 0.000 0.230 45 S C 1.199 175.829 174.600 0.050 0.000 0.978 45 S CA 0.854 59.070 58.200 0.028 0.000 0.934 45 S CB -0.264 62.947 63.200 0.020 0.000 0.766 45 S HN 0.321 nan 8.310 nan 0.000 0.533 46 K N 1.115 121.548 120.400 0.055 0.000 2.469 46 K HA 0.297 4.617 4.320 0.001 0.000 0.274 46 K C 0.859 177.542 176.600 0.138 0.000 0.983 46 K CA 0.355 56.692 56.287 0.083 0.000 0.974 46 K CB -0.041 32.503 32.500 0.074 0.000 0.913 46 K HN 0.293 nan 8.250 nan 0.000 0.493 47 K N 0.302 120.784 120.400 0.137 0.000 2.098 47 K HA 0.059 4.380 4.320 0.001 0.000 0.203 47 K C 0.703 177.391 176.600 0.146 0.000 1.051 47 K CA 1.046 57.421 56.287 0.147 0.000 0.957 47 K CB 0.005 32.581 32.500 0.127 0.000 0.738 47 K HN 0.777 nan 8.250 nan 0.000 0.447 48 T N 1.484 116.115 114.554 0.128 0.000 2.916 48 T HA 0.091 4.442 4.350 0.001 0.000 0.303 48 T C -0.052 174.804 174.700 0.260 0.000 1.025 48 T CA 0.003 62.166 62.100 0.105 0.000 1.142 48 T CB 0.251 69.157 68.868 0.064 0.000 0.947 48 T HN 0.187 nan 8.240 nan 0.000 0.544 49 H N 0.824 119.900 119.070 0.010 0.000 2.533 49 H HA 0.509 5.065 4.556 0.001 0.000 0.343 49 H C -0.530 174.794 175.328 -0.006 0.000 1.160 49 H CA -1.075 54.976 56.048 0.006 0.000 1.218 49 H CB 1.307 31.072 29.762 0.004 0.000 1.566 49 H HN 0.322 nan 8.280 nan 0.000 0.522 50 I N 2.228 122.854 120.570 0.094 0.000 2.406 50 I HA 0.111 4.282 4.170 0.001 0.000 0.290 50 I C -0.525 175.608 176.117 0.027 0.000 0.999 50 I CA -0.489 60.837 61.300 0.044 0.000 1.124 50 I CB 1.767 39.782 38.000 0.025 0.000 1.289 50 I HN 0.235 nan 8.210 nan 0.000 0.441 51 V N 5.229 125.152 119.914 0.016 0.000 2.347 51 V HA 0.323 4.443 4.120 0.001 0.000 0.280 51 V C -0.408 175.693 176.094 0.012 0.000 1.021 51 V CA -0.527 61.778 62.300 0.009 0.000 0.847 51 V CB 1.045 32.861 31.823 -0.012 0.000 0.990 51 V HN 0.789 nan 8.190 nan 0.000 0.444 52 C N 3.682 122.992 119.300 0.016 0.000 2.295 52 C HA 0.469 4.930 4.460 0.001 0.000 0.331 52 C C 1.018 176.016 174.990 0.014 0.000 1.280 52 C CA -0.514 58.512 59.018 0.014 0.000 1.746 52 C CB 0.729 28.478 27.740 0.015 0.000 2.328 52 C HN 0.870 nan 8.230 nan 0.000 0.521 53 T N 3.875 118.434 114.554 0.009 0.000 2.738 53 T HA 0.390 4.740 4.350 0.001 0.000 0.293 53 T C 0.445 175.145 174.700 -0.000 0.000 0.913 53 T CA -0.053 62.049 62.100 0.005 0.000 1.103 53 T CB 0.037 68.906 68.868 0.002 0.000 0.880 53 T HN 0.721 nan 8.240 nan 0.000 0.526 54 L N 2.708 123.930 121.223 -0.002 0.000 2.380 54 L HA 0.873 5.213 4.340 0.001 0.000 0.273 54 L C 0.873 177.728 176.870 -0.025 0.000 1.138 54 L CA -0.209 54.625 54.840 -0.009 0.000 0.832 54 L CB -0.165 41.892 42.059 -0.005 0.000 1.124 54 L HN 1.003 nan 8.230 nan 0.000 0.454 55 G N 1.271 110.051 108.800 -0.033 0.000 2.846 55 G HA2 0.613 4.574 3.960 0.001 0.000 0.299 55 G HA3 0.613 4.574 3.960 0.001 0.000 0.299 55 G C -2.109 172.760 174.900 -0.052 0.000 1.242 55 G CA 0.307 45.378 45.100 -0.050 0.000 0.800 55 G HN 0.428 nan 8.290 nan 0.000 0.538 56 P HA 0.038 nan 4.420 nan 0.000 0.220 56 P C 1.784 179.060 177.300 -0.039 0.000 1.148 56 P CA 1.962 65.032 63.100 -0.050 0.000 0.803 56 P CB 0.190 31.860 31.700 -0.050 0.000 0.782 57 A N -1.546 121.252 122.820 -0.036 0.000 2.067 57 A HA -0.095 4.226 4.320 0.001 0.000 0.217 57 A C 1.951 179.523 177.584 -0.019 0.000 1.156 57 A CA 1.037 53.056 52.037 -0.030 0.000 0.683 57 A CB -1.384 17.596 19.000 -0.033 0.000 0.808 57 A HN 0.233 nan 8.150 nan 0.000 0.455 58 C N -1.101 118.187 119.300 -0.020 0.000 2.697 58 C HA 0.306 4.766 4.460 0.001 0.000 0.267 58 C C 2.966 177.947 174.990 -0.015 0.000 1.278 58 C CA 0.442 59.453 59.018 -0.013 0.000 1.708 58 C CB -0.794 26.940 27.740 -0.011 0.000 1.860 58 C HN 0.733 nan 8.230 nan 0.000 0.589 59 K N 1.320 121.706 120.400 -0.023 0.000 2.089 59 K HA -0.082 4.239 4.320 0.001 0.000 0.210 59 K C 1.142 177.733 176.600 -0.015 0.000 1.048 59 K CA 1.897 58.169 56.287 -0.024 0.000 0.926 59 K CB -1.319 31.163 32.500 -0.030 0.000 0.714 59 K HN 0.710 nan 8.250 nan 0.000 0.448 60 S N 0.336 116.029 115.700 -0.011 0.000 2.549 60 S HA 0.399 4.869 4.470 0.001 0.000 0.283 60 S C 1.463 176.062 174.600 -0.002 0.000 1.320 60 S CA -0.048 58.149 58.200 -0.005 0.000 1.058 60 S CB 0.809 64.007 63.200 -0.003 0.000 0.882 60 S HN 0.380 nan 8.310 nan 0.000 0.498 61 V N 2.886 122.800 119.914 0.000 0.000 2.515 61 V HA -0.188 3.932 4.120 0.001 0.000 0.250 61 V C 2.387 178.484 176.094 0.004 0.000 1.058 61 V CA 2.111 64.412 62.300 0.003 0.000 1.064 61 V CB -1.019 30.806 31.823 0.004 0.000 0.675 61 V HN 1.001 nan 8.190 nan 0.000 0.461 62 E N 1.018 121.220 120.200 0.004 0.000 2.204 62 E HA -0.191 4.160 4.350 0.001 0.000 0.194 62 E C 1.997 178.602 176.600 0.008 0.000 0.989 62 E CA 1.706 58.110 56.400 0.006 0.000 0.824 62 E CB -0.644 29.059 29.700 0.006 0.000 0.756 62 E HN 0.605 nan 8.360 nan 0.000 0.477 63 T N 1.205 115.763 114.554 0.007 0.000 2.985 63 T HA 0.127 4.478 4.350 0.001 0.000 0.266 63 T C 1.971 176.676 174.700 0.009 0.000 1.076 63 T CA 0.771 62.877 62.100 0.010 0.000 1.135 63 T CB -0.352 68.520 68.868 0.007 0.000 0.890 63 T HN 0.042 nan 8.240 nan 0.000 0.480 64 L N 0.657 121.884 121.223 0.007 0.000 2.072 64 L HA -0.033 4.307 4.340 0.001 0.000 0.205 64 L C 2.809 179.684 176.870 0.008 0.000 1.079 64 L CA 0.486 55.330 54.840 0.008 0.000 0.752 64 L CB -0.299 41.765 42.059 0.007 0.000 0.906 64 L HN 0.147 nan 8.230 nan 0.000 0.436 65 V N 0.443 120.361 119.914 0.008 0.000 2.515 65 V HA -0.280 3.840 4.120 0.001 0.000 0.250 65 V C 3.066 179.164 176.094 0.007 0.000 1.058 65 V CA 2.189 64.493 62.300 0.007 0.000 1.064 65 V CB -1.077 30.750 31.823 0.006 0.000 0.675 65 V HN 0.543 nan 8.190 nan 0.000 0.461 66 K N 0.138 120.544 120.400 0.009 0.000 2.097 66 K HA -0.080 4.240 4.320 0.001 0.000 0.206 66 K C 1.990 178.597 176.600 0.011 0.000 1.049 66 K CA 1.809 58.102 56.287 0.011 0.000 0.933 66 K CB -0.845 31.664 32.500 0.015 0.000 0.717 66 K HN 0.529 nan 8.250 nan 0.000 0.442 67 L N -0.196 121.034 121.223 0.011 0.000 2.093 67 L HA -0.026 4.314 4.340 0.001 0.000 0.208 67 L C 2.675 179.548 176.870 0.005 0.000 1.085 67 L CA 0.990 55.836 54.840 0.011 0.000 0.755 67 L CB -0.371 41.695 42.059 0.012 0.000 0.904 67 L HN 0.286 nan 8.230 nan 0.000 0.435 68 I N 0.019 120.591 120.570 0.004 0.000 2.226 68 I HA -0.287 3.883 4.170 0.001 0.000 0.245 68 I C 1.801 177.915 176.117 -0.004 0.000 1.100 68 I CA 1.291 62.590 61.300 -0.002 0.000 1.374 68 I CB -0.334 37.666 38.000 0.000 0.000 1.057 68 I HN 0.229 nan 8.210 nan 0.000 0.413 69 D N 0.928 121.328 120.400 -0.000 0.000 2.310 69 D HA -0.058 4.582 4.640 0.001 0.000 0.212 69 D C 1.794 178.094 176.300 -0.000 0.000 0.965 69 D CA 0.968 54.967 54.000 -0.000 0.000 0.879 69 D CB -0.035 40.766 40.800 0.002 0.000 0.921 69 D HN 0.324 nan 8.370 nan 0.000 0.510 70 A N -0.324 122.497 122.820 0.002 0.000 2.307 70 A HA 0.511 4.831 4.320 0.001 0.000 0.218 70 A C 1.311 178.895 177.584 0.001 0.000 1.228 70 A CA 0.483 52.522 52.037 0.003 0.000 0.857 70 A CB -0.255 18.750 19.000 0.009 0.000 0.897 70 A HN 0.164 nan 8.150 nan 0.000 0.495 71 G N -0.360 108.436 108.800 -0.007 0.000 2.414 71 G HA2 -0.188 3.772 3.960 0.001 0.000 0.256 71 G HA3 -0.188 3.772 3.960 0.001 0.000 0.256 71 G C -0.148 174.739 174.900 -0.021 0.000 1.128 71 G CA 0.238 45.327 45.100 -0.017 0.000 0.944 71 G HN 0.614 nan 8.290 nan 0.000 0.500 72 M N 0.239 119.827 119.600 -0.020 0.000 2.209 72 M HA 0.489 4.969 4.480 0.001 0.000 0.355 72 M C 0.322 176.600 176.300 -0.037 0.000 1.171 72 M CA -0.485 54.806 55.300 -0.016 0.000 1.069 72 M CB 0.629 33.229 32.600 -0.000 0.000 1.622 72 M HN 0.163 nan 8.290 nan 0.000 0.459 73 D N 4.209 124.586 120.400 -0.039 0.000 2.504 73 D HA 0.305 4.946 4.640 0.001 0.000 0.276 73 D C -0.175 176.139 176.300 0.024 0.000 1.073 73 D CA 0.698 54.659 54.000 -0.065 0.000 0.905 73 D CB 0.961 41.639 40.800 -0.203 0.000 1.350 73 D HN 0.460 nan 8.370 nan 0.000 0.496 74 I N 1.285 121.881 120.570 0.045 0.000 2.545 74 I HA 0.261 4.431 4.170 0.001 0.000 0.292 74 I C -0.657 175.502 176.117 0.070 0.000 1.040 74 I CA -0.665 60.688 61.300 0.089 0.000 1.068 74 I CB 2.817 40.856 38.000 0.066 0.000 1.251 74 I HN -0.133 nan 8.210 nan 0.000 0.424 75 C N 5.120 124.476 119.300 0.093 0.000 2.273 75 C HA 0.731 5.192 4.460 0.001 0.000 0.328 75 C C 0.880 175.917 174.990 0.078 0.000 1.275 75 C CA -0.611 58.448 59.018 0.069 0.000 1.704 75 C CB 0.189 27.965 27.740 0.061 0.000 2.326 75 C HN 0.887 nan 8.230 nan 0.000 0.517 76 R N 0.692 121.222 120.500 0.050 0.000 2.312 76 R HA 0.746 5.087 4.340 0.001 0.000 0.311 76 R C -0.566 175.741 176.300 0.013 0.000 1.004 76 R CA -0.256 55.870 56.100 0.044 0.000 0.902 76 R CB 0.171 30.488 30.300 0.028 0.000 1.073 76 R HN 1.236 nan 8.270 nan 0.000 0.457 77 F N 2.657 122.601 119.950 -0.009 0.000 2.359 77 F HA 0.489 5.016 4.527 0.001 0.000 0.369 77 F C 0.281 175.929 175.800 -0.253 0.000 1.084 77 F CA -1.499 56.412 58.000 -0.148 0.000 1.096 77 F CB 1.004 39.870 39.000 -0.223 0.000 1.335 77 F HN 0.808 nan 8.300 nan 0.000 0.457 78 N N 2.557 121.165 118.700 -0.152 0.000 2.400 78 N HA 0.185 4.925 4.740 0.001 0.000 0.267 78 N C 0.244 175.641 175.510 -0.189 0.000 1.208 78 N CA -0.466 52.532 53.050 -0.087 0.000 0.951 78 N CB -0.092 38.390 38.487 -0.008 0.000 1.227 78 N HN 0.557 nan 8.380 nan 0.000 0.488 79 F N 0.729 120.588 119.950 -0.152 0.000 2.797 79 F HA 0.001 4.528 4.527 0.000 0.000 0.302 79 F C 2.232 178.007 175.800 -0.042 0.000 1.130 79 F CA 0.078 57.951 58.000 -0.212 0.000 1.387 79 F CB 0.134 38.955 39.000 -0.300 0.000 1.107 79 F HN 0.530 nan 8.300 nan 0.000 0.577 80 S N -1.366 114.409 115.700 0.125 0.000 2.515 80 S HA 0.010 4.480 4.470 0.001 0.000 0.231 80 S C 0.639 175.294 174.600 0.092 0.000 0.987 80 S CA 0.845 59.103 58.200 0.098 0.000 0.936 80 S CB -1.387 61.853 63.200 0.067 0.000 0.766 80 S HN 0.458 nan 8.310 nan 0.000 0.528 81 H N -0.987 118.145 119.070 0.103 0.000 2.865 81 H HA 0.682 5.238 4.556 0.001 0.000 0.362 81 H C 0.449 175.852 175.328 0.124 0.000 1.114 81 H CA -0.566 55.535 56.048 0.088 0.000 1.208 81 H CB 0.992 30.780 29.762 0.044 0.000 1.727 81 H HN 1.212 nan 8.280 nan 0.000 0.534 82 G N 0.229 109.085 108.800 0.093 0.000 2.592 82 G HA2 0.429 4.389 3.960 0.001 0.000 0.684 82 G HA3 0.429 4.389 3.960 0.001 0.000 0.684 82 G C 0.108 175.106 174.900 0.162 0.000 1.291 82 G CA 0.063 45.194 45.100 0.053 0.000 0.891 82 G HN 2.074 nan 8.290 nan 0.000 0.544 83 S N -1.701 114.077 115.700 0.131 0.000 2.664 83 S HA 0.688 5.159 4.470 0.001 0.000 0.304 83 S C 0.851 175.667 174.600 0.360 0.000 1.099 83 S CA 0.163 58.523 58.200 0.266 0.000 1.003 83 S CB 1.786 65.090 63.200 0.174 0.000 1.092 83 S HN 0.834 nan 8.310 nan 0.000 0.525 84 H N 0.650 119.884 119.070 0.273 0.000 2.387 84 H HA 0.073 4.629 4.556 0.001 0.000 0.299 84 H C 2.523 177.976 175.328 0.209 0.000 1.090 84 H CA 2.167 58.401 56.048 0.311 0.000 1.332 84 H CB -0.741 29.139 29.762 0.196 0.000 1.386 84 H HN 0.895 nan 8.280 nan 0.000 0.516 85 E N 0.991 121.340 120.200 0.248 0.000 2.204 85 E HA -0.129 4.221 4.350 0.001 0.000 0.194 85 E C 1.542 178.186 176.600 0.075 0.000 0.989 85 E CA 1.433 57.914 56.400 0.135 0.000 0.824 85 E CB -0.434 29.320 29.700 0.090 0.000 0.756 85 E HN 0.617 nan 8.360 nan 0.000 0.477 86 D N -0.738 119.680 120.400 0.030 0.000 2.213 86 D HA -0.026 4.614 4.640 0.001 0.000 0.205 86 D C 1.739 177.953 176.300 -0.143 0.000 0.961 86 D CA 0.709 54.659 54.000 -0.083 0.000 0.853 86 D CB -0.043 40.659 40.800 -0.164 0.000 0.967 86 D HN 0.510 nan 8.370 nan 0.000 0.496 87 H N 0.048 119.103 119.070 -0.024 0.000 2.470 87 H HA 0.041 4.597 4.556 0.000 0.000 0.289 87 H C 2.328 177.658 175.328 0.003 0.000 1.033 87 H CA 1.549 57.544 56.048 -0.088 0.000 1.331 87 H CB 0.179 29.812 29.762 -0.214 0.000 1.414 87 H HN 0.189 nan 8.280 nan 0.000 0.545 88 K N 1.264 121.764 120.400 0.166 0.000 2.148 88 K HA -0.093 4.228 4.320 0.001 0.000 0.204 88 K C 2.163 178.804 176.600 0.069 0.000 1.050 88 K CA 1.547 57.908 56.287 0.124 0.000 0.942 88 K CB -1.116 31.457 32.500 0.121 0.000 0.724 88 K HN 0.603 nan 8.250 nan 0.000 0.446 89 E N 0.617 120.840 120.200 0.039 0.000 2.106 89 E HA -0.029 4.321 4.350 0.001 0.000 0.192 89 E C 2.118 178.722 176.600 0.007 0.000 0.984 89 E CA 1.448 57.856 56.400 0.013 0.000 0.806 89 E CB -0.433 29.262 29.700 -0.008 0.000 0.750 89 E HN 0.570 nan 8.360 nan 0.000 0.458 90 M N -0.651 118.949 119.600 0.001 0.000 2.123 90 M HA 0.039 4.519 4.480 0.001 0.000 0.263 90 M C 2.731 179.046 176.300 0.025 0.000 1.069 90 M CA 1.945 57.245 55.300 0.001 0.000 1.133 90 M CB -0.992 31.600 32.600 -0.012 0.000 1.356 90 M HN 0.589 nan 8.290 nan 0.000 0.415 91 F N 0.560 120.539 119.950 0.048 0.000 2.171 91 F HA -0.222 4.305 4.527 0.001 0.000 0.300 91 F C 2.378 178.203 175.800 0.042 0.000 1.090 91 F CA 2.288 60.321 58.000 0.056 0.000 1.293 91 F CB -2.387 36.663 39.000 0.082 0.000 1.013 91 F HN 0.539 nan 8.300 nan 0.000 0.486 92 N N 0.618 119.341 118.700 0.038 0.000 2.270 92 N HA -0.105 4.635 4.740 0.001 0.000 0.181 92 N C 1.855 177.378 175.510 0.021 0.000 1.016 92 N CA 2.154 55.221 53.050 0.029 0.000 0.870 92 N CB -1.979 36.524 38.487 0.027 0.000 0.979 92 N HN 0.860 nan 8.380 nan 0.000 0.431 93 N N 0.531 119.241 118.700 0.017 0.000 2.142 93 N HA -0.039 4.702 4.740 0.001 0.000 0.186 93 N C 2.324 177.842 175.510 0.013 0.000 1.023 93 N CA 2.263 55.320 53.050 0.011 0.000 0.852 93 N CB -1.016 37.473 38.487 0.005 0.000 0.998 93 N HN 0.841 nan 8.380 nan 0.000 0.424 94 V N -2.352 117.572 119.914 0.017 0.000 2.626 94 V HA 0.029 4.149 4.120 0.001 0.000 0.252 94 V C 2.214 178.320 176.094 0.020 0.000 1.067 94 V CA 0.971 63.283 62.300 0.019 0.000 1.081 94 V CB -0.580 31.258 31.823 0.025 0.000 0.686 94 V HN 0.468 nan 8.190 nan 0.000 0.468 95 L N 0.999 122.235 121.223 0.021 0.000 2.093 95 L HA -0.061 4.280 4.340 0.001 0.000 0.208 95 L C 2.925 179.804 176.870 0.015 0.000 1.085 95 L CA 2.701 57.552 54.840 0.019 0.000 0.755 95 L CB -1.209 40.862 42.059 0.020 0.000 0.904 95 L HN 0.568 nan 8.230 nan 0.000 0.435 96 K N -0.470 119.938 120.400 0.014 0.000 2.155 96 K HA 0.034 4.355 4.320 0.001 0.000 0.203 96 K C 2.073 178.679 176.600 0.010 0.000 1.052 96 K CA 1.209 57.502 56.287 0.011 0.000 0.948 96 K CB -0.970 31.536 32.500 0.010 0.000 0.728 96 K HN 0.512 nan 8.250 nan 0.000 0.448 97 A N 0.346 123.172 122.820 0.011 0.000 1.929 97 A HA -0.156 4.164 4.320 0.001 0.000 0.216 97 A C 2.242 179.832 177.584 0.010 0.000 1.176 97 A CA 1.714 53.757 52.037 0.010 0.000 0.628 97 A CB -0.234 18.772 19.000 0.010 0.000 0.816 97 A HN 0.644 nan 8.150 nan 0.000 0.444 98 Q N -1.073 118.735 119.800 0.012 0.000 2.311 98 Q HA -0.133 4.207 4.340 0.001 0.000 0.203 98 Q C 1.803 177.810 176.000 0.011 0.000 0.954 98 Q CA 1.169 56.980 55.803 0.012 0.000 0.885 98 Q CB 0.042 28.790 28.738 0.016 0.000 0.963 98 Q HN 0.697 nan 8.270 nan 0.000 0.471 99 E N -0.019 120.187 120.200 0.010 0.000 2.152 99 E HA -0.143 4.208 4.350 0.001 0.000 0.192 99 E C 1.968 178.573 176.600 0.008 0.000 0.983 99 E CA 1.128 57.534 56.400 0.009 0.000 0.818 99 E CB -0.157 29.549 29.700 0.009 0.000 0.758 99 E HN 0.401 nan 8.360 nan 0.000 0.467 100 L N -0.262 120.965 121.223 0.007 0.000 2.093 100 L HA 0.287 4.627 4.340 0.001 0.000 0.208 100 L C 2.088 178.961 176.870 0.006 0.000 1.085 100 L CA 2.048 56.892 54.840 0.006 0.000 0.755 100 L CB -2.006 40.057 42.059 0.006 0.000 0.904 100 L HN 0.243 nan 8.230 nan 0.000 0.435 101 R N 1.035 121.539 120.500 0.006 0.000 2.287 101 R HA 0.557 4.897 4.340 0.001 0.000 0.316 101 R C -1.345 174.958 176.300 0.006 0.000 1.050 101 R CA -0.827 55.276 56.100 0.005 0.000 0.983 101 R CB -0.657 29.645 30.300 0.004 0.000 1.140 101 R HN 0.582 nan 8.270 nan 0.000 0.528 102 P HA -0.106 nan 4.420 nan 0.000 0.221 102 P C 1.300 178.604 177.300 0.007 0.000 1.155 102 P CA 1.572 64.676 63.100 0.007 0.000 0.812 102 P CB 0.153 31.857 31.700 0.006 0.000 0.801 103 N N 0.143 118.846 118.700 0.005 0.000 2.188 103 N HA -0.096 4.645 4.740 0.001 0.000 0.184 103 N C 1.249 176.762 175.510 0.005 0.000 1.018 103 N CA 1.162 54.215 53.050 0.005 0.000 0.858 103 N CB -1.132 37.357 38.487 0.004 0.000 0.989 103 N HN 0.344 nan 8.380 nan 0.000 0.426 104 C N 0.195 119.497 119.300 0.003 0.000 2.539 104 C HA 0.749 5.210 4.460 0.001 0.000 0.392 104 C C -0.456 174.538 174.990 0.007 0.000 1.269 104 C CA -0.858 58.161 59.018 0.001 0.000 2.250 104 C CB -0.830 26.907 27.740 -0.005 0.000 2.584 104 C HN 0.567 nan 8.230 nan 0.000 0.589 105 L N 5.698 126.926 121.223 0.009 0.000 2.431 105 L HA 0.599 4.939 4.340 0.001 0.000 0.266 105 L C -0.353 176.533 176.870 0.027 0.000 0.978 105 L CA -0.316 54.536 54.840 0.020 0.000 0.822 105 L CB 1.541 43.615 42.059 0.026 0.000 1.310 105 L HN 0.503 nan 8.230 nan 0.000 0.409 106 L N 1.027 122.272 121.223 0.036 0.000 2.365 106 L HA 0.826 5.166 4.340 0.001 0.000 0.267 106 L C 0.438 177.360 176.870 0.087 0.000 1.033 106 L CA -0.371 54.502 54.840 0.054 0.000 0.802 106 L CB 1.685 43.772 42.059 0.046 0.000 1.267 106 L HN 0.717 nan 8.230 nan 0.000 0.457 107 G N 0.702 109.587 108.800 0.142 0.000 2.542 107 G HA2 0.627 4.587 3.960 0.001 0.000 0.311 107 G HA3 0.627 4.587 3.960 0.001 0.000 0.311 107 G C -1.189 173.847 174.900 0.225 0.000 1.298 107 G CA -0.467 44.762 45.100 0.214 0.000 0.973 107 G HN 0.332 nan 8.290 nan 0.000 0.487 108 M N 1.441 121.134 119.600 0.155 0.000 2.227 108 M HA 0.522 5.003 4.480 0.001 0.000 0.335 108 M C -0.496 175.951 176.300 0.245 0.000 1.053 108 M CA -0.469 54.925 55.300 0.157 0.000 0.973 108 M CB 1.967 34.617 32.600 0.082 0.000 1.623 108 M HN 0.419 nan 8.290 nan 0.000 0.434 109 L N 3.548 124.929 121.223 0.264 0.000 2.362 109 L HA 0.985 5.326 4.340 0.001 0.000 0.271 109 L C -1.542 175.440 176.870 0.186 0.000 1.002 109 L CA -0.706 54.303 54.840 0.282 0.000 0.818 109 L CB 1.583 43.791 42.059 0.249 0.000 1.298 109 L HN 0.733 nan 8.230 nan 0.000 0.420 110 L N 2.434 123.771 121.223 0.191 0.000 2.349 110 L HA 0.613 4.953 4.340 0.001 0.000 0.278 110 L C -0.703 176.273 176.870 0.177 0.000 0.996 110 L CA -0.788 54.192 54.840 0.233 0.000 0.825 110 L CB 1.384 43.601 42.059 0.264 0.000 1.243 110 L HN 0.660 nan 8.230 nan 0.000 0.412 111 D N 2.044 122.545 120.400 0.168 0.000 2.256 111 D HA 0.588 5.228 4.640 0.001 0.000 0.250 111 D C 0.626 177.003 176.300 0.128 0.000 1.093 111 D CA 0.683 54.751 54.000 0.112 0.000 0.882 111 D CB 1.928 42.771 40.800 0.071 0.000 1.185 111 D HN 0.860 nan 8.370 nan 0.000 0.437 112 T N -0.395 114.205 114.554 0.076 0.000 2.936 112 T HA 0.847 5.197 4.350 0.001 0.000 0.282 112 T C 0.224 174.956 174.700 0.054 0.000 1.003 112 T CA -0.779 61.353 62.100 0.054 0.000 1.005 112 T CB 1.451 70.331 68.868 0.020 0.000 1.097 112 T HN 0.451 nan 8.240 nan 0.000 0.532 217 K N 0.479 120.887 120.400 0.013 0.000 2.167 217 K HA 0.280 4.600 4.320 0.001 0.000 0.203 217 K C 2.017 178.634 176.600 0.028 0.000 1.052 217 K CA 2.142 58.443 56.287 0.023 0.000 0.956 217 K CB -1.085 31.434 32.500 0.031 0.000 0.735 217 K HN 0.927 nan 8.250 nan 0.000 0.451 218 D N -0.167 120.241 120.400 0.013 0.000 2.340 218 D HA 0.207 4.847 4.640 0.001 0.000 0.220 218 D C 2.144 178.422 176.300 -0.036 0.000 1.039 218 D CA 1.120 55.113 54.000 -0.011 0.000 0.866 218 D CB -0.576 40.215 40.800 -0.015 0.000 0.913 218 D HN 0.617 nan 8.370 nan 0.000 0.523 219 K N -0.158 120.231 120.400 -0.018 0.000 2.148 219 K HA -0.035 4.285 4.320 0.001 0.000 0.204 219 K C 2.261 178.845 176.600 -0.026 0.000 1.050 219 K CA 1.578 57.850 56.287 -0.024 0.000 0.942 219 K CB -1.774 30.718 32.500 -0.014 0.000 0.724 219 K HN 0.676 nan 8.250 nan 0.000 0.446 220 N N 0.845 119.539 118.700 -0.010 0.000 2.331 220 N HA -0.029 4.711 4.740 0.001 0.000 0.180 220 N C 2.007 177.540 175.510 0.038 0.000 1.019 220 N CA 1.573 54.621 53.050 -0.004 0.000 0.881 220 N CB -0.858 37.619 38.487 -0.016 0.000 0.972 220 N HN 0.762 nan 8.380 nan 0.000 0.435 221 D N -1.216 119.200 120.400 0.028 0.000 2.340 221 D HA 0.505 5.145 4.640 0.001 0.000 0.220 221 D C 1.729 177.839 176.300 -0.317 0.000 1.039 221 D CA 1.130 55.052 54.000 -0.131 0.000 0.866 221 D CB -0.609 39.992 40.800 -0.331 0.000 0.913 221 D HN 0.767 nan 8.370 nan 0.000 0.523 222 I N -1.076 119.397 120.570 -0.163 0.000 3.194 222 I HA 0.531 4.702 4.170 0.001 0.000 0.271 222 I C 2.908 178.974 176.117 -0.085 0.000 1.150 222 I CA 1.031 62.247 61.300 -0.140 0.000 1.440 222 I CB -0.757 37.189 38.000 -0.090 0.000 1.276 222 I HN 0.536 nan 8.210 nan 0.000 0.457 223 L N 0.884 122.074 121.223 -0.056 0.000 2.156 223 L HA 0.151 4.492 4.340 0.001 0.000 0.208 223 L C 2.180 179.031 176.870 -0.031 0.000 1.095 223 L CA 2.844 57.662 54.840 -0.036 0.000 0.770 223 L CB -2.545 39.498 42.059 -0.027 0.000 0.914 223 L HN 0.886 nan 8.230 nan 0.000 0.439 224 N N -2.212 116.471 118.700 -0.028 0.000 2.545 224 N HA 0.200 4.941 4.740 0.001 0.000 0.190 224 N C 2.131 177.645 175.510 0.006 0.000 1.043 224 N CA 1.644 54.689 53.050 -0.009 0.000 0.879 224 N CB -0.435 38.047 38.487 -0.007 0.000 1.210 224 N HN 0.977 nan 8.380 nan 0.000 0.437 225 F N 0.482 120.428 119.950 -0.006 0.000 2.234 225 F HA 0.628 5.156 4.527 0.001 0.000 0.296 225 F C 2.821 178.581 175.800 -0.067 0.000 1.089 225 F CA 1.629 59.617 58.000 -0.020 0.000 1.343 225 F CB -1.014 37.875 39.000 -0.186 0.000 1.040 225 F HN 0.628 nan 8.300 nan 0.000 0.498 226 A N 0.187 122.937 122.820 -0.117 0.000 1.943 226 A HA 0.306 4.626 4.320 0.001 0.000 0.213 226 A C 2.365 179.930 177.584 -0.031 0.000 1.181 226 A CA 1.661 53.653 52.037 -0.075 0.000 0.653 226 A CB -1.282 17.658 19.000 -0.101 0.000 0.833 226 A HN 1.157 nan 8.150 nan 0.000 0.451 227 I N -0.463 120.089 120.570 -0.030 0.000 2.202 227 I HA 0.117 4.288 4.170 0.001 0.000 0.242 227 I C 1.119 177.230 176.117 -0.010 0.000 1.091 227 I CA 2.040 63.328 61.300 -0.020 0.000 1.368 227 I CB -2.275 35.712 38.000 -0.021 0.000 1.058 227 I HN 0.387 nan 8.210 nan 0.000 0.410 228 P HA -0.003 nan 4.420 nan 0.000 0.215 228 P C 2.156 179.467 177.300 0.018 0.000 1.157 228 P CA 3.482 66.588 63.100 0.009 0.000 0.856 228 P CB -0.218 31.494 31.700 0.019 0.000 0.786 229 M N -2.145 117.473 119.600 0.031 0.000 2.374 229 M HA 0.414 4.894 4.480 0.001 0.000 0.264 229 M C 1.690 178.007 176.300 0.028 0.000 1.067 229 M CA 2.010 57.337 55.300 0.044 0.000 1.103 229 M CB -1.562 31.084 32.600 0.077 0.000 1.402 229 M HN 0.834 nan 8.290 nan 0.000 0.444 230 G N 0.256 109.063 108.800 0.012 0.000 2.341 230 G HA2 -0.076 3.884 3.960 0.001 0.000 0.278 230 G HA3 -0.076 3.884 3.960 0.001 0.000 0.278 230 G C -0.072 174.822 174.900 -0.010 0.000 1.111 230 G CA -0.139 44.959 45.100 -0.004 0.000 0.982 230 G HN 1.091 nan 8.290 nan 0.000 0.502 231 C N -0.365 118.930 119.300 -0.007 0.000 2.649 231 C HA 0.373 4.833 4.460 0.001 0.000 0.377 231 C C 1.860 176.789 174.990 -0.101 0.000 1.321 231 C CA 0.356 59.363 59.018 -0.018 0.000 2.368 231 C CB 0.678 28.433 27.740 0.025 0.000 2.597 231 C HN 0.764 nan 8.230 nan 0.000 0.678 232 N N -0.570 117.996 118.700 -0.223 0.000 2.454 232 N HA 0.222 4.962 4.740 0.001 0.000 0.177 232 N C -0.642 174.457 175.510 -0.685 0.000 1.049 232 N CA 0.533 53.251 53.050 -0.554 0.000 0.887 232 N CB 0.099 38.037 38.487 -0.916 0.000 1.095 232 N HN 0.597 nan 8.380 nan 0.000 0.446 233 F N 0.183 120.158 119.950 0.041 0.000 2.551 233 F HA 0.732 5.260 4.527 0.001 0.000 0.316 233 F C 0.048 175.866 175.800 0.030 0.000 1.089 233 F CA -1.331 56.689 58.000 0.033 0.000 0.915 233 F CB 1.318 40.336 39.000 0.030 0.000 1.186 233 F HN -0.235 nan 8.300 nan 0.000 0.456 234 I N 1.581 122.272 120.570 0.201 0.000 2.390 234 I HA 0.810 4.980 4.170 0.001 0.000 0.283 234 I C -0.033 176.145 176.117 0.102 0.000 1.016 234 I CA -1.111 60.258 61.300 0.115 0.000 1.151 234 I CB 0.701 38.737 38.000 0.059 0.000 1.293 234 I HN 0.849 nan 8.210 nan 0.000 0.458 235 A N 5.401 128.277 122.820 0.092 0.000 2.807 235 A HA 0.741 5.062 4.320 0.001 0.000 0.307 235 A C 0.853 178.467 177.584 0.050 0.000 1.532 235 A CA 0.282 52.358 52.037 0.065 0.000 1.215 235 A CB -0.709 18.326 19.000 0.059 0.000 1.127 235 A HN 2.386 nan 8.150 nan 0.000 0.543 236 A N 2.143 124.989 122.820 0.043 0.000 2.409 236 A HA 0.608 4.928 4.320 0.001 0.000 0.267 236 A C 0.919 178.523 177.584 0.033 0.000 1.127 236 A CA 0.461 52.518 52.037 0.033 0.000 0.795 236 A CB -0.269 18.748 19.000 0.028 0.000 1.061 236 A HN 1.361 nan 8.150 nan 0.000 0.502 237 S N 0.882 116.600 115.700 0.030 0.000 2.586 237 S HA 0.626 5.097 4.470 0.001 0.000 0.274 237 S C 0.531 175.147 174.600 0.028 0.000 1.281 237 S CA 0.200 58.417 58.200 0.029 0.000 1.035 237 S CB -0.173 63.044 63.200 0.029 0.000 0.962 237 S HN 2.358 nan 8.310 nan 0.000 0.512 238 F N 1.203 121.170 119.950 0.029 0.000 2.969 238 F HA -0.121 4.406 4.527 0.001 0.000 0.273 238 F C 0.156 175.976 175.800 0.033 0.000 0.986 238 F CA 0.234 58.251 58.000 0.029 0.000 0.926 238 F CB -2.556 36.459 39.000 0.024 0.000 0.887 238 F HN 0.674 nan 8.300 nan 0.000 0.816 239 I N 0.850 121.444 120.570 0.041 0.000 2.474 239 I HA 0.498 4.668 4.170 0.001 0.000 0.287 239 I C 1.092 177.245 176.117 0.060 0.000 1.048 239 I CA 0.792 62.119 61.300 0.044 0.000 1.383 239 I CB 1.500 39.527 38.000 0.046 0.000 1.412 239 I HN 0.736 nan 8.210 nan 0.000 0.531 240 Q N 4.260 124.094 119.800 0.057 0.000 2.245 240 Q HA 0.244 4.584 4.340 0.001 0.000 0.236 240 Q C 0.484 176.542 176.000 0.097 0.000 0.842 240 Q CA 0.493 56.348 55.803 0.088 0.000 0.945 240 Q CB 0.838 29.619 28.738 0.071 0.000 1.122 240 Q HN 0.828 nan 8.270 nan 0.000 0.506 241 S N -3.447 112.267 115.700 0.023 0.000 2.656 241 S HA 0.749 5.219 4.470 0.001 0.000 0.273 241 S C 0.924 175.497 174.600 -0.044 0.000 1.168 241 S CA -0.018 58.141 58.200 -0.068 0.000 0.817 241 S CB 1.056 64.159 63.200 -0.163 0.000 1.146 241 S HN 0.841 nan 8.310 nan 0.000 0.475 242 A N 0.231 123.005 122.820 -0.076 0.000 2.119 242 A HA 0.068 4.389 4.320 0.001 0.000 0.217 242 A C 1.505 179.062 177.584 -0.045 0.000 1.153 242 A CA 1.256 53.264 52.037 -0.050 0.000 0.692 242 A CB -0.833 18.136 19.000 -0.053 0.000 0.799 242 A HN 0.812 nan 8.150 nan 0.000 0.458 243 D N 0.370 120.735 120.400 -0.057 0.000 2.183 243 D HA -0.111 4.529 4.640 0.001 0.000 0.203 243 D C 0.897 177.181 176.300 -0.027 0.000 0.969 243 D CA 1.153 55.128 54.000 -0.042 0.000 0.842 243 D CB -0.163 40.607 40.800 -0.049 0.000 0.957 243 D HN 0.364 nan 8.370 nan 0.000 0.484 244 D N 0.237 120.623 120.400 -0.023 0.000 2.144 244 D HA -0.129 4.512 4.640 0.001 0.000 0.199 244 D C 2.301 178.599 176.300 -0.003 0.000 0.984 244 D CA 0.712 54.707 54.000 -0.009 0.000 0.834 244 D CB -0.247 40.553 40.800 -0.000 0.000 0.955 244 D HN 0.240 nan 8.370 nan 0.000 0.465 245 V N -1.821 118.090 119.914 -0.004 0.000 2.970 245 V HA 0.038 4.159 4.120 0.001 0.000 0.260 245 V C 2.341 178.435 176.094 -0.001 0.000 1.100 245 V CA 1.540 63.841 62.300 0.001 0.000 1.122 245 V CB -1.108 30.715 31.823 0.000 0.000 0.721 245 V HN 0.129 nan 8.190 nan 0.000 0.483 246 R N 0.667 121.162 120.500 -0.007 0.000 2.119 246 R HA 0.193 4.534 4.340 0.001 0.000 0.222 246 R C 2.079 178.376 176.300 -0.005 0.000 1.088 246 R CA 1.586 57.682 56.100 -0.007 0.000 0.984 246 R CB -1.184 29.109 30.300 -0.011 0.000 0.884 246 R HN 0.593 nan 8.270 nan 0.000 0.447 247 L N 0.538 121.758 121.223 -0.006 0.000 2.056 247 L HA 0.057 4.397 4.340 0.001 0.000 0.207 247 L C 2.809 179.678 176.870 -0.003 0.000 1.078 247 L CA 2.186 57.023 54.840 -0.005 0.000 0.749 247 L CB -0.234 41.822 42.059 -0.005 0.000 0.901 247 L HN 0.394 nan 8.230 nan 0.000 0.433 248 I N -1.174 119.396 120.570 0.000 0.000 2.928 248 I HA 0.006 4.176 4.170 0.001 0.000 0.266 248 I C 2.725 178.845 176.117 0.004 0.000 1.234 248 I CA 1.806 63.107 61.300 0.002 0.000 1.483 248 I CB -1.958 36.045 38.000 0.007 0.000 1.097 248 I HN 0.449 nan 8.210 nan 0.000 0.455 249 R N 0.735 121.238 120.500 0.005 0.000 2.100 249 R HA -0.003 4.338 4.340 0.001 0.000 0.220 249 R C 2.228 178.531 176.300 0.004 0.000 1.091 249 R CA 1.828 57.932 56.100 0.007 0.000 0.986 249 R CB -2.273 28.032 30.300 0.007 0.000 0.888 249 R HN 0.917 nan 8.270 nan 0.000 0.444 250 N N 0.620 119.321 118.700 0.001 0.000 2.216 250 N HA 0.148 4.888 4.740 0.001 0.000 0.183 250 N C 2.455 177.963 175.510 -0.003 0.000 1.017 250 N CA 2.171 55.220 53.050 -0.001 0.000 0.861 250 N CB -0.803 37.682 38.487 -0.003 0.000 0.986 250 N HN 0.703 nan 8.380 nan 0.000 0.428 251 L N 0.207 121.427 121.223 -0.004 0.000 2.141 251 L HA 0.434 4.775 4.340 0.001 0.000 0.209 251 L C 3.325 180.190 176.870 -0.008 0.000 1.094 251 L CA 2.316 57.151 54.840 -0.007 0.000 0.763 251 L CB -1.892 40.161 42.059 -0.009 0.000 0.908 251 L HN 0.826 nan 8.230 nan 0.000 0.437 252 L N -1.192 120.028 121.223 -0.004 0.000 2.056 252 L HA 0.497 4.837 4.340 0.001 0.000 0.207 252 L C 2.238 179.106 176.870 -0.002 0.000 1.078 252 L CA 1.999 56.838 54.840 -0.003 0.000 0.749 252 L CB -1.748 40.313 42.059 0.004 0.000 0.901 252 L HN 2.057 nan 8.230 nan 0.000 0.433 253 G N -1.199 107.602 108.800 0.001 0.000 2.697 253 G HA2 -0.222 3.738 3.960 0.001 0.000 0.240 253 G HA3 -0.222 3.738 3.960 0.001 0.000 0.240 253 G C -0.698 174.205 174.900 0.004 0.000 1.346 253 G CA 0.282 45.382 45.100 0.000 0.000 0.887 253 G HN 0.573 nan 8.290 nan 0.000 0.569 254 P HA -0.012 nan 4.420 nan 0.000 0.221 254 P C 1.999 179.290 177.300 -0.015 0.000 1.150 254 P CA 2.847 65.946 63.100 -0.001 0.000 0.800 254 P CB -0.231 31.465 31.700 -0.007 0.000 0.787 255 R N 0.694 121.181 120.500 -0.021 0.000 2.115 255 R HA 0.093 4.433 4.340 0.001 0.000 0.226 255 R C 2.306 178.589 176.300 -0.028 0.000 1.100 255 R CA 1.627 57.706 56.100 -0.035 0.000 0.980 255 R CB -2.020 28.263 30.300 -0.029 0.000 0.875 255 R HN 0.398 nan 8.270 nan 0.000 0.445 256 G N -1.197 107.599 108.800 -0.006 0.000 3.609 256 G HA2 0.344 4.305 3.960 0.001 0.000 0.280 256 G HA3 0.344 4.305 3.960 0.001 0.000 0.280 256 G C 1.368 176.291 174.900 0.038 0.000 1.155 256 G CA 0.529 45.635 45.100 0.008 0.000 0.876 256 G HN 0.722 nan 8.290 nan 0.000 0.535 257 R N -0.443 120.094 120.500 0.062 0.000 2.193 257 R HA 0.034 4.374 4.340 0.001 0.000 0.213 257 R C 1.840 178.257 176.300 0.194 0.000 1.055 257 R CA 1.288 57.455 56.100 0.112 0.000 0.995 257 R CB -0.801 29.570 30.300 0.120 0.000 0.893 257 R HN 0.499 nan 8.270 nan 0.000 0.459 258 H N -0.677 118.382 119.070 -0.019 0.000 2.562 258 H HA 0.334 4.890 4.556 0.001 0.000 0.267 258 H C -0.139 175.161 175.328 -0.047 0.000 0.959 258 H CA -0.478 55.554 56.048 -0.027 0.000 1.204 258 H CB 0.089 29.831 29.762 -0.033 0.000 1.430 258 H HN 0.328 nan 8.280 nan 0.000 0.545 259 I N 1.696 122.303 120.570 0.062 0.000 2.471 259 I HA 0.027 4.198 4.170 0.001 0.000 0.286 259 I C 0.304 176.426 176.117 0.008 0.000 1.079 259 I CA -0.049 61.246 61.300 -0.008 0.000 1.398 259 I CB 0.605 38.601 38.000 -0.006 0.000 1.403 259 I HN -0.154 nan 8.210 nan 0.000 0.530 260 K N 6.312 126.713 120.400 0.002 0.000 2.218 260 K HA 0.540 4.860 4.320 0.001 0.000 0.276 260 K C -0.694 175.985 176.600 0.132 0.000 1.022 260 K CA -0.075 56.270 56.287 0.096 0.000 0.946 260 K CB 0.637 33.260 32.500 0.205 0.000 1.000 260 K HN 0.398 nan 8.250 nan 0.000 0.468 261 I N 4.096 124.727 120.570 0.102 0.000 2.321 261 I HA 0.320 4.490 4.170 0.001 0.000 0.291 261 I C -0.575 175.589 176.117 0.080 0.000 0.998 261 I CA -0.609 60.740 61.300 0.082 0.000 1.227 261 I CB 0.867 38.896 38.000 0.048 0.000 1.368 261 I HN 0.322 nan 8.210 nan 0.000 0.466 262 I N 8.579 129.196 120.570 0.080 0.000 2.437 262 I HA 0.337 4.508 4.170 0.001 0.000 0.279 262 I C -2.408 173.737 176.117 0.046 0.000 1.028 262 I CA -1.747 59.585 61.300 0.053 0.000 1.142 262 I CB 1.218 39.239 38.000 0.035 0.000 1.266 262 I HN 0.279 nan 8.210 nan 0.000 0.461 263 P HA 0.214 nan 4.420 nan 0.000 0.271 263 P C -0.213 177.121 177.300 0.057 0.000 1.226 263 P CA -0.130 63.001 63.100 0.052 0.000 0.765 263 P CB 0.374 32.110 31.700 0.060 0.000 0.835 264 K N 3.611 124.039 120.400 0.047 0.000 2.143 264 K HA 0.468 4.789 4.320 0.001 0.000 0.272 264 K C -0.142 176.485 176.600 0.044 0.000 1.001 264 K CA -0.545 55.766 56.287 0.039 0.000 0.915 264 K CB 0.168 32.685 32.500 0.029 0.000 1.047 264 K HN 0.500 nan 8.250 nan 0.000 0.458 265 I N 2.189 122.779 120.570 0.034 0.000 2.382 265 I HA 0.429 4.600 4.170 0.001 0.000 0.285 265 I C 1.116 177.235 176.117 0.003 0.000 1.007 265 I CA -0.301 61.017 61.300 0.028 0.000 1.142 265 I CB 1.915 39.932 38.000 0.028 0.000 1.289 265 I HN 0.897 nan 8.210 nan 0.000 0.453 266 E N 4.991 125.197 120.200 0.009 0.000 2.514 266 E HA 0.092 4.442 4.350 0.001 0.000 0.215 266 E C 0.317 176.917 176.600 -0.001 0.000 0.946 266 E CA -0.046 56.355 56.400 0.001 0.000 1.038 266 E CB 0.446 30.151 29.700 0.008 0.000 1.069 266 E HN 0.669 nan 8.360 nan 0.000 0.503 267 N N -0.701 118.003 118.700 0.007 0.000 2.314 267 N HA 0.419 5.159 4.740 0.001 0.000 0.304 267 N C 1.221 176.732 175.510 0.001 0.000 1.073 267 N CA 0.484 53.538 53.050 0.008 0.000 0.822 267 N CB 1.682 40.182 38.487 0.022 0.000 1.280 267 N HN 0.245 nan 8.380 nan 0.000 0.489 268 I N 1.614 122.178 120.570 -0.009 0.000 2.286 268 I HA -0.172 3.998 4.170 0.001 0.000 0.248 268 I C 2.159 178.261 176.117 -0.026 0.000 1.115 268 I CA 2.295 63.580 61.300 -0.026 0.000 1.392 268 I CB -1.412 36.570 38.000 -0.030 0.000 1.065 268 I HN 0.869 nan 8.210 nan 0.000 0.418 269 E N 1.112 121.314 120.200 0.002 0.000 2.153 269 E HA -0.067 4.283 4.350 0.001 0.000 0.194 269 E C 2.319 178.961 176.600 0.070 0.000 0.988 269 E CA 1.535 57.949 56.400 0.023 0.000 0.811 269 E CB -0.756 28.999 29.700 0.091 0.000 0.746 269 E HN 0.613 nan 8.360 nan 0.000 0.466 270 G N 0.392 109.243 108.800 0.085 0.000 2.408 270 G HA2 -0.198 3.762 3.960 0.001 0.000 0.217 270 G HA3 -0.198 3.762 3.960 0.001 0.000 0.217 270 G C 1.559 176.535 174.900 0.126 0.000 1.150 270 G CA 0.903 46.079 45.100 0.126 0.000 0.776 270 G HN 0.316 nan 8.290 nan 0.000 0.542 271 I N 0.463 121.055 120.570 0.036 0.000 2.353 271 I HA -0.054 4.117 4.170 0.001 0.000 0.248 271 I C 2.483 178.605 176.117 0.009 0.000 1.119 271 I CA 0.624 61.922 61.300 -0.003 0.000 1.417 271 I CB -0.155 37.793 38.000 -0.087 0.000 1.078 271 I HN 0.117 nan 8.210 nan 0.000 0.421 272 I N 0.186 120.702 120.570 -0.091 0.000 2.394 272 I HA -0.248 3.923 4.170 0.001 0.000 0.251 272 I C 1.713 177.674 176.117 -0.261 0.000 1.136 272 I CA 1.218 62.384 61.300 -0.224 0.000 1.425 272 I CB -0.395 37.377 38.000 -0.380 0.000 1.079 272 I HN 0.324 nan 8.210 nan 0.000 0.425 273 H N -0.831 118.286 119.070 0.079 0.000 2.505 273 H HA 0.098 4.655 4.556 0.001 0.000 0.289 273 H C 1.462 176.843 175.328 0.088 0.000 1.052 273 H CA -0.212 55.875 56.048 0.064 0.000 1.156 273 H CB 0.065 29.849 29.762 0.038 0.000 1.507 273 H HN 0.249 nan 8.280 nan 0.000 0.548 274 F N 2.536 122.516 119.950 0.049 0.000 2.120 274 F HA -0.222 4.306 4.527 0.001 0.000 0.300 274 F C 1.324 177.140 175.800 0.027 0.000 1.095 274 F CA 1.622 59.639 58.000 0.028 0.000 1.249 274 F CB 0.082 39.080 39.000 -0.004 0.000 0.995 274 F HN 0.005 nan 8.300 nan 0.000 0.480 275 D N 0.374 120.713 120.400 -0.102 0.000 2.117 275 D HA -0.120 4.520 4.640 0.001 0.000 0.197 275 D C 2.448 178.653 176.300 -0.158 0.000 0.987 275 D CA 2.295 56.179 54.000 -0.192 0.000 0.829 275 D CB -0.464 40.313 40.800 -0.038 0.000 0.961 275 D HN 0.412 nan 8.370 nan 0.000 0.460 276 K N 0.517 120.885 120.400 -0.054 0.000 2.155 276 K HA 0.005 4.325 4.320 0.001 0.000 0.203 276 K C 2.041 178.602 176.600 -0.065 0.000 1.052 276 K CA 0.893 57.158 56.287 -0.036 0.000 0.948 276 K CB -0.939 31.571 32.500 0.016 0.000 0.728 276 K HN 0.214 nan 8.250 nan 0.000 0.448 277 I N 0.036 120.561 120.570 -0.075 0.000 2.286 277 I HA -0.096 4.075 4.170 0.001 0.000 0.245 277 I C 2.548 178.575 176.117 -0.149 0.000 1.104 277 I CA 0.753 62.008 61.300 -0.074 0.000 1.397 277 I CB -0.024 37.975 38.000 -0.002 0.000 1.072 277 I HN 0.247 nan 8.210 nan 0.000 0.417 278 L N 0.741 121.772 121.223 -0.319 0.000 2.083 278 L HA -0.224 4.116 4.340 0.001 0.000 0.209 278 L C 2.729 179.492 176.870 -0.180 0.000 1.083 278 L CA 1.543 56.175 54.840 -0.346 0.000 0.752 278 L CB -0.270 41.416 42.059 -0.622 0.000 0.899 278 L HN 0.261 nan 8.230 nan 0.000 0.433 279 A N -0.933 121.799 122.820 -0.147 0.000 1.972 279 A HA -0.181 4.140 4.320 0.001 0.000 0.219 279 A C 2.116 179.670 177.584 -0.049 0.000 1.169 279 A CA 1.556 53.543 52.037 -0.083 0.000 0.635 279 A CB -0.279 18.681 19.000 -0.067 0.000 0.810 279 A HN 0.469 nan 8.150 nan 0.000 0.446 280 E N 0.383 120.554 120.200 -0.048 0.000 2.276 280 E HA 0.022 4.372 4.350 0.001 0.000 0.193 280 E C 1.083 177.673 176.600 -0.015 0.000 0.983 280 E CA 0.656 57.041 56.400 -0.026 0.000 0.861 280 E CB -0.084 29.602 29.700 -0.024 0.000 0.817 280 E HN 0.680 nan 8.360 nan 0.000 0.485 281 S N 0.913 116.598 115.700 -0.026 0.000 2.608 281 S HA 0.105 4.576 4.470 0.001 0.000 0.261 281 S C 0.175 174.779 174.600 0.007 0.000 1.314 281 S CA -0.462 57.734 58.200 -0.007 0.000 0.992 281 S CB 0.761 63.951 63.200 -0.016 0.000 0.935 281 S HN -0.155 nan 8.310 nan 0.000 0.564 282 D N 0.200 120.618 120.400 0.030 0.000 2.427 282 D HA 0.507 5.148 4.640 0.001 0.000 0.224 282 D C 0.565 176.884 176.300 0.032 0.000 1.157 282 D CA 0.710 54.741 54.000 0.052 0.000 0.828 282 D CB 0.064 40.917 40.800 0.088 0.000 0.974 282 D HN 0.976 nan 8.370 nan 0.000 0.498 283 G N 0.642 109.442 108.800 0.000 0.000 2.428 283 G HA2 0.168 4.128 3.960 0.001 0.000 0.681 283 G HA3 0.168 4.128 3.960 0.001 0.000 0.681 283 G C -1.075 173.820 174.900 -0.007 0.000 1.340 283 G CA -0.858 44.223 45.100 -0.031 0.000 0.915 283 G HN 0.274 nan 8.290 nan 0.000 0.645 284 I N -1.319 119.256 120.570 0.009 0.000 2.740 284 I HA 0.942 5.112 4.170 0.001 0.000 0.303 284 I C -0.149 175.981 176.117 0.023 0.000 1.044 284 I CA -1.498 59.835 61.300 0.055 0.000 1.064 284 I CB 2.332 40.437 38.000 0.175 0.000 1.249 284 I HN 0.880 nan 8.210 nan 0.000 0.433 285 M N 5.575 125.188 119.600 0.023 0.000 2.243 285 M HA 0.635 5.115 4.480 0.001 0.000 0.324 285 M C -1.981 174.322 176.300 0.005 0.000 1.031 285 M CA -0.760 54.538 55.300 -0.003 0.000 0.949 285 M CB 1.579 34.172 32.600 -0.012 0.000 1.615 285 M HN 0.776 nan 8.290 nan 0.000 0.430 286 I N 4.424 124.987 120.570 -0.011 0.000 2.545 286 I HA 0.770 4.940 4.170 0.001 0.000 0.292 286 I C -1.275 174.829 176.117 -0.022 0.000 1.040 286 I CA -0.239 61.048 61.300 -0.023 0.000 1.068 286 I CB 1.991 39.962 38.000 -0.047 0.000 1.251 286 I HN 0.783 nan 8.210 nan 0.000 0.424 287 A N 6.795 129.603 122.820 -0.020 0.000 2.371 287 A HA 0.574 4.895 4.320 0.001 0.000 0.311 287 A C 0.709 178.283 177.584 -0.017 0.000 1.068 287 A CA -0.636 51.392 52.037 -0.014 0.000 0.744 287 A CB 1.257 20.253 19.000 -0.006 0.000 1.239 287 A HN 0.822 nan 8.150 nan 0.000 0.435 288 R N 1.731 122.224 120.500 -0.011 0.000 2.075 288 R HA -0.107 4.234 4.340 0.001 0.000 0.232 288 R C 1.995 178.291 176.300 -0.006 0.000 1.126 288 R CA 1.894 57.989 56.100 -0.008 0.000 0.963 288 R CB -0.194 30.109 30.300 0.004 0.000 0.858 288 R HN 0.894 nan 8.270 nan 0.000 0.435 289 G N 0.328 109.126 108.800 -0.003 0.000 2.422 289 G HA2 -0.223 3.738 3.960 0.001 0.000 0.218 289 G HA3 -0.223 3.738 3.960 0.001 0.000 0.218 289 G C 0.961 175.858 174.900 -0.004 0.000 1.140 289 G CA 0.682 45.782 45.100 -0.001 0.000 0.775 289 G HN 0.295 nan 8.290 nan 0.000 0.545 290 D N 0.374 120.770 120.400 -0.006 0.000 2.178 290 D HA -0.015 4.626 4.640 0.001 0.000 0.202 290 D C 2.585 178.877 176.300 -0.013 0.000 0.974 290 D CA 0.387 54.384 54.000 -0.006 0.000 0.841 290 D CB 0.078 40.875 40.800 -0.004 0.000 0.953 290 D HN 0.297 nan 8.370 nan 0.000 0.478 291 L N 0.517 121.727 121.223 -0.022 0.000 2.156 291 L HA 0.036 4.377 4.340 0.001 0.000 0.208 291 L C 1.751 178.604 176.870 -0.029 0.000 1.095 291 L CA 0.454 55.274 54.840 -0.034 0.000 0.770 291 L CB -0.456 41.573 42.059 -0.050 0.000 0.914 291 L HN -0.068 nan 8.230 nan 0.000 0.439 297 P HA 0.210 nan 4.420 nan 0.000 0.245 297 P C 0.724 178.050 177.300 0.043 0.000 1.203 297 P CA 0.441 63.552 63.100 0.018 0.000 0.792 297 P CB 0.092 31.804 31.700 0.019 0.000 0.997 298 E N 1.218 121.443 120.200 0.042 0.000 2.150 298 E HA -0.064 4.286 4.350 0.001 0.000 0.193 298 E C 1.727 178.387 176.600 0.100 0.000 0.985 298 E CA 1.389 57.840 56.400 0.086 0.000 0.814 298 E CB -0.514 29.222 29.700 0.060 0.000 0.752 298 E HN 0.282 nan 8.360 nan 0.000 0.466 299 K N 1.226 121.608 120.400 -0.030 0.000 2.814 299 K HA 0.320 4.641 4.320 0.001 0.000 0.213 299 K C 1.088 177.552 176.600 -0.227 0.000 1.113 299 K CA 0.039 56.199 56.287 -0.212 0.000 1.145 299 K CB -0.087 32.301 32.500 -0.187 0.000 0.948 299 K HN 0.072 nan 8.250 nan 0.000 0.464 300 V N -0.043 119.826 119.914 -0.074 0.000 2.649 300 V HA -0.001 4.119 4.120 0.001 0.000 0.248 300 V C 2.052 178.132 176.094 -0.023 0.000 1.054 300 V CA 1.770 64.053 62.300 -0.029 0.000 1.073 300 V CB -0.543 31.306 31.823 0.042 0.000 0.699 300 V HN 0.773 nan 8.190 nan 0.000 0.463 301 F N -1.053 118.873 119.950 -0.038 0.000 2.416 301 F HA 0.122 4.647 4.527 -0.003 0.000 0.296 301 F C 1.759 177.529 175.800 -0.049 0.000 1.099 301 F CA 0.966 58.941 58.000 -0.041 0.000 1.427 301 F CB -0.900 38.081 39.000 -0.033 0.000 1.079 301 F HN 0.084 nan 8.300 nan 0.000 0.536 302 L N 1.255 121.977 121.223 -0.834 0.000 2.012 302 L HA -0.206 4.135 4.340 0.001 0.000 0.210 302 L C 3.054 179.758 176.870 -0.277 0.000 1.073 302 L CA 1.404 55.897 54.840 -0.580 0.000 0.748 302 L CB -1.242 40.462 42.059 -0.592 0.000 0.891 302 L HN 0.366 nan 8.230 nan 0.000 0.431 303 A N -0.461 122.211 122.820 -0.248 0.000 1.883 303 A HA -0.324 3.997 4.320 0.001 0.000 0.217 303 A C 2.277 179.751 177.584 -0.185 0.000 1.186 303 A CA 2.122 54.031 52.037 -0.212 0.000 0.624 303 A CB -0.758 18.129 19.000 -0.189 0.000 0.822 303 A HN 0.525 nan 8.150 nan 0.000 0.444 304 Q N -0.458 119.271 119.800 -0.118 0.000 2.077 304 Q HA -0.267 4.073 4.340 0.001 0.000 0.206 304 Q C 2.067 178.031 176.000 -0.059 0.000 0.989 304 Q CA 2.277 58.037 55.803 -0.071 0.000 0.853 304 Q CB -0.139 28.595 28.738 -0.008 0.000 0.907 304 Q HN 0.683 nan 8.270 nan 0.000 0.418 305 K N -0.167 120.212 120.400 -0.036 0.000 2.103 305 K HA -0.117 4.203 4.320 0.001 0.000 0.204 305 K C 2.078 178.652 176.600 -0.043 0.000 1.052 305 K CA 0.915 57.194 56.287 -0.014 0.000 0.945 305 K CB -0.146 32.379 32.500 0.041 0.000 0.722 305 K HN 0.174 nan 8.250 nan 0.000 0.443 306 L N 0.875 122.046 121.223 -0.087 0.000 2.017 306 L HA -0.149 4.191 4.340 0.001 0.000 0.208 306 L C 1.945 178.764 176.870 -0.085 0.000 1.073 306 L CA 1.799 56.586 54.840 -0.089 0.000 0.745 306 L CB -0.265 41.715 42.059 -0.132 0.000 0.894 306 L HN 0.177 nan 8.230 nan 0.000 0.432 307 M N -1.057 118.424 119.600 -0.198 0.000 2.156 307 M HA -0.145 4.335 4.480 0.001 0.000 0.264 307 M C 2.288 178.603 176.300 0.026 0.000 1.067 307 M CA 1.788 56.939 55.300 -0.248 0.000 1.131 307 M CB -0.319 31.938 32.600 -0.572 0.000 1.368 307 M HN 0.272 nan 8.290 nan 0.000 0.416 308 I N -0.371 120.190 120.570 -0.016 0.000 2.208 308 I HA -0.293 3.877 4.170 0.001 0.000 0.245 308 I C 2.401 178.534 176.117 0.027 0.000 1.097 308 I CA 1.236 62.543 61.300 0.012 0.000 1.363 308 I CB -0.354 37.640 38.000 -0.010 0.000 1.051 308 I HN 0.229 nan 8.210 nan 0.000 0.413 309 S N 0.304 116.017 115.700 0.020 0.000 2.383 309 S HA -0.151 4.319 4.470 0.001 0.000 0.227 309 S C 1.948 176.572 174.600 0.041 0.000 1.026 309 S CA 1.116 59.327 58.200 0.019 0.000 0.981 309 S CB -0.154 63.052 63.200 0.010 0.000 0.818 309 S HN 0.361 nan 8.310 nan 0.000 0.472 310 K N 0.304 120.761 120.400 0.094 0.000 2.148 310 K HA -0.022 4.298 4.320 0.001 0.000 0.204 310 K C 2.255 178.909 176.600 0.090 0.000 1.050 310 K CA 1.054 57.417 56.287 0.128 0.000 0.942 310 K CB -0.294 32.380 32.500 0.290 0.000 0.724 310 K HN 0.369 nan 8.250 nan 0.000 0.446 311 C N 1.065 120.435 119.300 0.117 0.000 2.453 311 C HA -0.038 4.423 4.460 0.001 0.000 0.277 311 C C 2.298 177.292 174.990 0.007 0.000 1.262 311 C CA 0.496 59.547 59.018 0.056 0.000 1.718 311 C CB -1.026 26.759 27.740 0.076 0.000 2.031 311 C HN 0.501 nan 8.230 nan 0.000 0.480 312 N N 1.241 119.943 118.700 0.003 0.000 2.094 312 N HA -0.092 4.648 4.740 0.001 0.000 0.191 312 N C 1.525 176.999 175.510 -0.059 0.000 1.023 312 N CA 1.271 54.306 53.050 -0.025 0.000 0.857 312 N CB -0.557 37.917 38.487 -0.022 0.000 1.013 312 N HN 0.493 nan 8.380 nan 0.000 0.426 313 L N -0.308 120.887 121.223 -0.047 0.000 2.156 313 L HA -0.071 4.270 4.340 0.001 0.000 0.208 313 L C 2.039 178.861 176.870 -0.079 0.000 1.095 313 L CA 0.853 55.651 54.840 -0.071 0.000 0.770 313 L CB -0.169 41.866 42.059 -0.039 0.000 0.914 313 L HN 0.101 nan 8.230 nan 0.000 0.439 314 Q N -0.246 119.522 119.800 -0.053 0.000 2.331 314 Q HA 0.064 4.404 4.340 0.001 0.000 0.203 314 Q C 1.493 177.466 176.000 -0.046 0.000 0.944 314 Q CA 0.989 56.762 55.803 -0.049 0.000 0.892 314 Q CB 0.422 29.130 28.738 -0.050 0.000 0.983 314 Q HN 0.448 nan 8.270 nan 0.000 0.482 315 G N -2.253 106.519 108.800 -0.045 0.000 2.175 315 G HA2 -0.283 3.678 3.960 0.001 0.000 0.244 315 G HA3 -0.283 3.678 3.960 0.001 0.000 0.244 315 G C 0.241 175.187 174.900 0.077 0.000 0.982 315 G CA 0.318 45.408 45.100 -0.016 0.000 0.641 315 G HN 0.585 nan 8.290 nan 0.000 0.527 316 K N 1.094 121.512 120.400 0.030 0.000 2.270 316 K HA 0.707 5.028 4.320 0.001 0.000 0.276 316 K C -1.932 174.629 176.600 -0.065 0.000 1.023 316 K CA -0.828 55.465 56.287 0.011 0.000 0.955 316 K CB -0.122 32.366 32.500 -0.019 0.000 0.975 316 K HN 0.279 nan 8.250 nan 0.000 0.471 317 P HA 0.362 nan 4.420 nan 0.000 0.279 317 P C -0.882 176.311 177.300 -0.179 0.000 1.239 317 P CA -0.500 62.398 63.100 -0.337 0.000 0.789 317 P CB 0.715 32.016 31.700 -0.665 0.000 0.933 318 I N 3.176 123.665 120.570 -0.135 0.000 2.406 318 I HA 0.415 4.586 4.170 0.001 0.000 0.290 318 I C -1.021 175.041 176.117 -0.091 0.000 0.999 318 I CA -1.049 60.205 61.300 -0.076 0.000 1.124 318 I CB 0.763 38.747 38.000 -0.027 0.000 1.289 318 I HN 0.171 nan 8.210 nan 0.000 0.441 319 I N 6.843 127.363 120.570 -0.082 0.000 2.339 319 I HA 0.299 4.469 4.170 0.001 0.000 0.290 319 I C -0.183 175.907 176.117 -0.046 0.000 0.994 319 I CA -0.401 60.852 61.300 -0.078 0.000 1.191 319 I CB 1.525 39.464 38.000 -0.102 0.000 1.343 319 I HN 0.491 nan 8.210 nan 0.000 0.458 320 T N 5.929 120.461 114.554 -0.036 0.000 2.794 320 T HA 0.259 4.609 4.350 0.001 0.000 0.304 320 T C 1.048 175.737 174.700 -0.019 0.000 0.973 320 T CA -0.377 61.709 62.100 -0.024 0.000 0.972 320 T CB 1.251 70.108 68.868 -0.019 0.000 0.952 320 T HN 0.765 nan 8.240 nan 0.000 0.509 321 A N 2.895 125.705 122.820 -0.017 0.000 2.123 321 A HA 0.362 4.682 4.320 0.001 0.000 0.214 321 A C 1.675 179.256 177.584 -0.005 0.000 1.152 321 A CA 0.525 52.556 52.037 -0.011 0.000 0.728 321 A CB -0.897 18.098 19.000 -0.008 0.000 0.814 321 A HN 0.846 nan 8.150 nan 0.000 0.464 322 T N 0.235 114.786 114.554 -0.005 0.000 2.849 322 T HA 0.171 4.521 4.350 0.001 0.000 0.289 322 T C 0.270 174.971 174.700 0.001 0.000 1.010 322 T CA 0.297 62.397 62.100 -0.002 0.000 1.161 322 T CB -0.283 68.584 68.868 -0.001 0.000 0.989 322 T HN 0.491 nan 8.240 nan 0.000 0.523 323 Q N 3.720 123.521 119.800 0.003 0.000 2.359 323 Q HA 0.138 4.479 4.340 0.001 0.000 0.249 323 Q C 0.800 176.803 176.000 0.006 0.000 1.181 323 Q CA -0.553 55.253 55.803 0.005 0.000 0.897 323 Q CB 0.156 28.898 28.738 0.006 0.000 1.424 323 Q HN 0.711 nan 8.270 nan 0.000 0.478 324 M N 3.277 122.881 119.600 0.006 0.000 2.388 324 M HA 0.013 4.494 4.480 0.001 0.000 0.265 324 M C 0.475 176.780 176.300 0.008 0.000 1.088 324 M CA 0.933 56.237 55.300 0.006 0.000 1.134 324 M CB 0.006 32.609 32.600 0.005 0.000 1.384 324 M HN 0.506 nan 8.290 nan 0.000 0.447 325 L N 0.515 121.745 121.223 0.012 0.000 2.892 325 L HA 0.283 4.623 4.340 0.001 0.000 0.251 325 L C 1.580 178.463 176.870 0.021 0.000 1.339 325 L CA -0.350 54.500 54.840 0.017 0.000 0.900 325 L CB -0.045 42.026 42.059 0.021 0.000 1.246 325 L HN 0.205 nan 8.230 nan 0.000 0.524 326 E N 0.049 120.259 120.200 0.016 0.000 2.409 326 E HA -0.184 4.166 4.350 0.001 0.000 0.198 326 E C 2.108 178.721 176.600 0.022 0.000 1.024 326 E CA 1.370 57.779 56.400 0.016 0.000 0.861 326 E CB 0.072 29.779 29.700 0.011 0.000 0.788 326 E HN 0.508 nan 8.360 nan 0.000 0.521 327 S N -0.540 115.177 115.700 0.027 0.000 2.436 327 S HA -0.054 4.416 4.470 0.001 0.000 0.228 327 S C 1.934 176.572 174.600 0.063 0.000 1.014 327 S CA 0.991 59.213 58.200 0.038 0.000 0.950 327 S CB -0.269 62.950 63.200 0.032 0.000 0.784 327 S HN 0.498 nan 8.310 nan 0.000 0.504 328 M N 1.345 120.985 119.600 0.067 0.000 2.549 328 M HA 0.021 4.501 4.480 0.001 0.000 0.260 328 M C 2.332 178.704 176.300 0.120 0.000 1.076 328 M CA 1.408 56.774 55.300 0.110 0.000 1.090 328 M CB -2.130 30.522 32.600 0.086 0.000 1.418 328 M HN 0.582 nan 8.290 nan 0.000 0.486 329 T N -0.183 114.405 114.554 0.057 0.000 2.915 329 T HA -0.080 4.271 4.350 0.001 0.000 0.269 329 T C 2.125 176.800 174.700 -0.041 0.000 1.071 329 T CA 2.521 64.624 62.100 0.005 0.000 1.132 329 T CB -0.165 68.699 68.868 -0.007 0.000 0.878 329 T HN 0.458 nan 8.240 nan 0.000 0.479 330 K N -0.140 120.269 120.400 0.015 0.000 2.511 330 K HA 0.384 4.704 4.320 0.001 0.000 0.206 330 K C 0.466 177.169 176.600 0.172 0.000 1.333 330 K CA 0.012 56.293 56.287 -0.010 0.000 0.957 330 K CB 0.194 32.694 32.500 0.001 0.000 1.172 330 K HN 0.437 nan 8.250 nan 0.000 0.547 331 N N 0.574 119.432 118.700 0.262 0.000 2.417 331 N HA 0.346 5.086 4.740 0.001 0.000 0.300 331 N C -2.140 173.560 175.510 0.317 0.000 1.102 331 N CA -2.332 50.901 53.050 0.306 0.000 0.886 331 N CB 2.194 40.759 38.487 0.130 0.000 1.203 331 N HN -0.061 nan 8.380 nan 0.000 0.496 332 P HA -0.048 nan 4.420 nan 0.000 0.218 332 P C -0.439 176.756 177.300 -0.174 0.000 1.152 332 P CA 1.187 63.998 63.100 -0.482 0.000 0.826 332 P CB 0.746 32.011 31.700 -0.723 0.000 0.790 333 R N 0.287 120.735 120.500 -0.087 0.000 2.637 333 R HA 0.487 4.828 4.340 0.001 0.000 0.291 333 R C -2.348 173.948 176.300 -0.007 0.000 0.963 333 R CA -2.135 53.937 56.100 -0.047 0.000 0.901 333 R CB 1.272 31.540 30.300 -0.054 0.000 1.160 333 R HN 0.078 nan 8.270 nan 0.000 0.457 334 P HA 0.074 nan 4.420 nan 0.000 0.278 334 P C -0.314 176.988 177.300 0.004 0.000 1.266 334 P CA -0.432 62.674 63.100 0.010 0.000 0.807 334 P CB 0.503 32.209 31.700 0.009 0.000 1.094 335 T N -3.772 110.786 114.554 0.006 0.000 2.898 335 T HA 0.345 4.695 4.350 0.001 0.000 0.301 335 T C 1.630 176.328 174.700 -0.002 0.000 1.049 335 T CA 0.076 62.177 62.100 0.002 0.000 1.095 335 T CB 0.177 69.047 68.868 0.003 0.000 0.976 335 T HN 0.497 nan 8.240 nan 0.000 0.539 336 R N 1.234 121.731 120.500 -0.005 0.000 2.127 336 R HA 0.129 4.469 4.340 0.001 0.000 0.238 336 R C 2.767 179.061 176.300 -0.009 0.000 1.134 336 R CA 2.058 58.154 56.100 -0.008 0.000 0.975 336 R CB -1.758 28.537 30.300 -0.009 0.000 0.865 336 R HN 1.019 nan 8.270 nan 0.000 0.447 337 A N 0.935 123.750 122.820 -0.009 0.000 1.930 337 A HA -0.114 4.206 4.320 0.001 0.000 0.217 337 A C 2.179 179.757 177.584 -0.010 0.000 1.175 337 A CA 1.467 53.497 52.037 -0.012 0.000 0.627 337 A CB -0.187 18.806 19.000 -0.012 0.000 0.815 337 A HN 0.690 nan 8.150 nan 0.000 0.443 338 E N -0.305 119.892 120.200 -0.005 0.000 2.106 338 E HA -0.101 4.250 4.350 0.001 0.000 0.192 338 E C 1.951 178.550 176.600 -0.003 0.000 0.984 338 E CA 1.127 57.526 56.400 -0.002 0.000 0.806 338 E CB -0.222 29.480 29.700 0.003 0.000 0.750 338 E HN 0.397 nan 8.360 nan 0.000 0.458 339 V N 1.216 121.128 119.914 -0.004 0.000 2.287 339 V HA -0.296 3.824 4.120 0.001 0.000 0.248 339 V C 2.294 178.384 176.094 -0.007 0.000 1.053 339 V CA 2.266 64.564 62.300 -0.004 0.000 1.027 339 V CB -0.899 30.921 31.823 -0.005 0.000 0.646 339 V HN 0.351 nan 8.190 nan 0.000 0.447 340 T N -0.503 114.044 114.554 -0.011 0.000 2.684 340 T HA -0.258 4.092 4.350 0.001 0.000 0.267 340 T C 1.739 176.429 174.700 -0.017 0.000 1.036 340 T CA 1.900 63.990 62.100 -0.016 0.000 1.148 340 T CB -0.459 68.396 68.868 -0.022 0.000 0.863 340 T HN 0.538 nan 8.240 nan 0.000 0.436 341 D N 0.793 121.184 120.400 -0.015 0.000 2.116 341 D HA -0.108 4.533 4.640 0.001 0.000 0.193 341 D C 2.104 178.399 176.300 -0.008 0.000 0.998 341 D CA 0.896 54.889 54.000 -0.013 0.000 0.836 341 D CB -0.395 40.400 40.800 -0.008 0.000 0.951 341 D HN 0.202 nan 8.370 nan 0.000 0.449 342 V N 0.828 120.740 119.914 -0.005 0.000 2.287 342 V HA -0.242 3.879 4.120 0.001 0.000 0.248 342 V C 2.603 178.695 176.094 -0.003 0.000 1.053 342 V CA 1.921 64.220 62.300 -0.001 0.000 1.027 342 V CB -1.100 30.724 31.823 0.003 0.000 0.646 342 V HN 0.314 nan 8.190 nan 0.000 0.447 343 A N 0.426 123.242 122.820 -0.006 0.000 1.908 343 A HA -0.250 4.070 4.320 0.001 0.000 0.218 343 A C 2.102 179.679 177.584 -0.013 0.000 1.181 343 A CA 2.085 54.117 52.037 -0.008 0.000 0.627 343 A CB -0.736 18.259 19.000 -0.009 0.000 0.818 343 A HN 0.593 nan 8.150 nan 0.000 0.445 344 N N 0.339 119.030 118.700 -0.016 0.000 2.149 344 N HA -0.132 4.608 4.740 0.001 0.000 0.188 344 N C 1.869 177.372 175.510 -0.012 0.000 1.019 344 N CA 1.518 54.557 53.050 -0.018 0.000 0.857 344 N CB -0.473 38.000 38.487 -0.024 0.000 0.997 344 N HN 0.500 nan 8.380 nan 0.000 0.426 345 A N 0.656 123.471 122.820 -0.008 0.000 1.930 345 A HA -0.035 4.286 4.320 0.001 0.000 0.217 345 A C 2.525 180.103 177.584 -0.011 0.000 1.175 345 A CA 0.991 53.024 52.037 -0.007 0.000 0.627 345 A CB -0.595 18.402 19.000 -0.004 0.000 0.815 345 A HN 0.094 nan 8.150 nan 0.000 0.443 346 V N 0.153 120.061 119.914 -0.010 0.000 2.295 346 V HA -0.236 3.884 4.120 0.001 0.000 0.246 346 V C 2.465 178.544 176.094 -0.024 0.000 1.049 346 V CA 1.936 64.229 62.300 -0.011 0.000 1.024 346 V CB -0.747 31.075 31.823 -0.002 0.000 0.648 346 V HN 0.566 nan 8.190 nan 0.000 0.447 347 L N -0.298 120.908 121.223 -0.027 0.000 2.291 347 L HA -0.092 4.248 4.340 0.001 0.000 0.214 347 L C 2.068 178.917 176.870 -0.035 0.000 1.120 347 L CA 0.876 55.691 54.840 -0.040 0.000 0.799 347 L CB -0.584 41.453 42.059 -0.037 0.000 0.925 347 L HN 0.311 nan 8.230 nan 0.000 0.446 348 D N 0.454 120.840 120.400 -0.022 0.000 2.224 348 D HA -0.029 4.611 4.640 0.001 0.000 0.205 348 D C 1.581 177.869 176.300 -0.020 0.000 0.965 348 D CA 1.372 55.363 54.000 -0.015 0.000 0.852 348 D CB 0.173 40.971 40.800 -0.003 0.000 0.947 348 D HN 0.355 nan 8.370 nan 0.000 0.494 349 G N -0.084 108.700 108.800 -0.026 0.000 2.155 349 G HA2 -0.193 3.767 3.960 0.001 0.000 0.135 349 G HA3 -0.193 3.767 3.960 0.001 0.000 0.135 349 G C 0.370 175.255 174.900 -0.025 0.000 1.023 349 G CA 0.120 45.203 45.100 -0.028 0.000 0.688 349 G HN 0.346 nan 8.290 nan 0.000 0.499 350 T N -0.167 114.373 114.554 -0.025 0.000 2.918 350 T HA 0.381 4.732 4.350 0.001 0.000 0.302 350 T C 1.353 176.027 174.700 -0.042 0.000 1.045 350 T CA 0.598 62.680 62.100 -0.031 0.000 1.114 350 T CB 0.514 69.366 68.868 -0.026 0.000 0.965 350 T HN 0.159 nan 8.240 nan 0.000 0.540 351 D N 1.750 122.110 120.400 -0.066 0.000 2.183 351 D HA 0.098 4.738 4.640 0.001 0.000 0.205 351 D C 0.439 176.685 176.300 -0.090 0.000 0.962 351 D CA 0.706 54.645 54.000 -0.102 0.000 0.849 351 D CB 0.332 41.039 40.800 -0.154 0.000 0.978 351 D HN 0.435 nan 8.370 nan 0.000 0.488 352 C N 0.120 119.380 119.300 -0.066 0.000 2.994 352 C HA 0.621 5.081 4.460 0.001 0.000 0.304 352 C C -0.181 174.797 174.990 -0.020 0.000 1.273 352 C CA -0.924 58.075 59.018 -0.032 0.000 1.537 352 C CB 1.938 29.641 27.740 -0.060 0.000 2.001 352 C HN 0.096 nan 8.230 nan 0.000 0.471 353 V N -0.028 119.886 119.914 -0.001 0.000 3.074 353 V HA 0.782 4.903 4.120 0.001 0.000 0.314 353 V C -0.799 175.295 176.094 -0.000 0.000 1.117 353 V CA -0.705 61.595 62.300 -0.001 0.000 1.014 353 V CB 1.917 33.745 31.823 0.008 0.000 1.057 353 V HN 0.960 nan 8.190 nan 0.000 0.438 354 M N 2.473 122.072 119.600 -0.001 0.000 2.393 354 M HA 0.670 5.150 4.480 0.001 0.000 0.299 354 M C -2.136 174.167 176.300 0.006 0.000 1.103 354 M CA -0.685 54.616 55.300 0.000 0.000 0.910 354 M CB 2.104 34.701 32.600 -0.005 0.000 1.659 354 M HN 0.758 nan 8.290 nan 0.000 0.445 355 L N 2.928 124.156 121.223 0.008 0.000 2.296 355 L HA 0.473 4.813 4.340 0.001 0.000 0.286 355 L C 0.242 177.116 176.870 0.008 0.000 1.023 355 L CA -0.154 54.693 54.840 0.011 0.000 0.812 355 L CB 1.917 43.985 42.059 0.015 0.000 1.223 355 L HN 0.797 nan 8.230 nan 0.000 0.421 356 S N 1.425 117.130 115.700 0.007 0.000 2.650 356 S HA 0.107 4.578 4.470 0.001 0.000 0.182 356 S C 1.636 176.237 174.600 0.002 0.000 0.832 356 S CA 0.520 58.723 58.200 0.004 0.000 0.860 356 S CB -0.101 63.102 63.200 0.004 0.000 0.818 356 S HN 0.871 nan 8.310 nan 0.000 0.600 357 G N 1.068 109.869 108.800 0.001 0.000 2.484 357 G HA2 -0.070 3.890 3.960 0.001 0.000 0.218 357 G HA3 -0.070 3.890 3.960 0.001 0.000 0.218 357 G C 1.050 175.948 174.900 -0.003 0.000 1.130 357 G CA 0.565 45.663 45.100 -0.004 0.000 0.784 357 G HN 0.446 nan 8.290 nan 0.000 0.543 358 E N 0.453 120.657 120.200 0.007 0.000 2.110 358 E HA -0.097 4.254 4.350 0.001 0.000 0.193 358 E C 2.781 179.390 176.600 0.015 0.000 0.988 358 E CA 1.852 58.263 56.400 0.018 0.000 0.804 358 E CB -0.250 29.468 29.700 0.030 0.000 0.745 358 E HN 0.565 nan 8.360 nan 0.000 0.458 359 T N -2.323 112.236 114.554 0.009 0.000 3.039 359 T HA 0.327 4.677 4.350 0.001 0.000 0.250 359 T C 1.996 176.693 174.700 -0.006 0.000 1.052 359 T CA 0.353 62.457 62.100 0.007 0.000 1.125 359 T CB 0.000 68.874 68.868 0.009 0.000 0.908 359 T HN 0.141 nan 8.240 nan 0.000 0.473 360 A N 1.988 124.801 122.820 -0.011 0.000 1.840 360 A HA 0.532 4.853 4.320 0.001 0.000 0.214 360 A C 2.098 179.665 177.584 -0.029 0.000 1.198 360 A CA 1.053 53.078 52.037 -0.020 0.000 0.608 360 A CB -0.945 18.045 19.000 -0.018 0.000 0.839 360 A HN 0.668 nan 8.150 nan 0.000 0.443 361 G N -0.817 107.964 108.800 -0.030 0.000 4.864 361 G HA2 0.490 4.450 3.960 0.001 0.000 0.280 361 G HA3 0.490 4.450 3.960 0.001 0.000 0.280 361 G C 0.144 175.012 174.900 -0.054 0.000 1.239 361 G CA 0.464 45.540 45.100 -0.041 0.000 0.951 361 G HN 0.747 nan 8.290 nan 0.000 0.583 362 G N -1.130 107.635 108.800 -0.059 0.000 2.454 362 G HA2 0.535 4.495 3.960 0.001 0.000 0.329 362 G HA3 0.535 4.495 3.960 0.001 0.000 0.329 362 G C 0.662 175.466 174.900 -0.160 0.000 1.177 362 G CA 0.279 45.327 45.100 -0.087 0.000 0.951 362 G HN 0.427 nan 8.290 nan 0.000 0.485 363 K N -0.092 120.121 120.400 -0.311 0.000 2.217 363 K HA 0.256 4.576 4.320 0.001 0.000 0.202 363 K C 0.494 176.689 176.600 -0.675 0.000 1.051 363 K CA 0.844 56.772 56.287 -0.598 0.000 0.952 363 K CB -0.389 31.538 32.500 -0.955 0.000 0.736 363 K HN 0.508 nan 8.250 nan 0.000 0.453 364 F N 0.314 120.261 119.950 -0.004 0.000 2.550 364 F HA 0.251 4.778 4.527 0.000 0.000 0.348 364 F C -1.815 173.983 175.800 -0.003 0.000 1.219 364 F CA -2.263 55.735 58.000 -0.003 0.000 1.203 364 F CB 2.341 41.339 39.000 -0.003 0.000 1.436 364 F HN -0.046 nan 8.300 nan 0.000 0.541 365 P HA -0.061 nan 4.420 nan 0.000 0.217 365 P C 1.623 178.965 177.300 0.071 0.000 1.154 365 P CA 0.860 64.002 63.100 0.071 0.000 0.841 365 P CB 0.543 32.263 31.700 0.033 0.000 0.790 366 V N 0.886 120.846 119.914 0.077 0.000 2.307 366 V HA -0.194 3.927 4.120 0.001 0.000 0.245 366 V C 3.074 179.197 176.094 0.048 0.000 1.045 366 V CA 2.745 65.077 62.300 0.054 0.000 1.024 366 V CB -2.008 29.844 31.823 0.049 0.000 0.651 366 V HN 0.171 nan 8.190 nan 0.000 0.449 367 E N 0.054 120.292 120.200 0.065 0.000 2.268 367 E HA -0.070 4.280 4.350 0.001 0.000 0.195 367 E C 2.131 178.750 176.600 0.031 0.000 0.995 367 E CA 1.432 57.847 56.400 0.025 0.000 0.836 367 E CB -0.623 29.062 29.700 -0.025 0.000 0.763 367 E HN 0.715 nan 8.360 nan 0.000 0.491 368 A N 0.601 123.458 122.820 0.061 0.000 1.872 368 A HA 0.288 4.609 4.320 0.001 0.000 0.214 368 A C 2.836 180.439 177.584 0.031 0.000 1.187 368 A CA 2.185 54.253 52.037 0.051 0.000 0.614 368 A CB -0.780 18.258 19.000 0.064 0.000 0.826 368 A HN 1.078 nan 8.150 nan 0.000 0.442 369 V N -0.857 119.074 119.914 0.029 0.000 2.427 369 V HA -0.177 3.944 4.120 0.001 0.000 0.248 369 V C 2.536 178.640 176.094 0.015 0.000 1.051 369 V CA 3.087 65.399 62.300 0.021 0.000 1.048 369 V CB -1.540 30.294 31.823 0.018 0.000 0.666 369 V HN 0.439 nan 8.190 nan 0.000 0.456 370 T N 0.612 115.174 114.554 0.013 0.000 2.720 370 T HA -0.128 4.223 4.350 0.001 0.000 0.268 370 T C 2.211 176.914 174.700 0.004 0.000 1.037 370 T CA 2.642 64.746 62.100 0.006 0.000 1.144 370 T CB -0.562 68.306 68.868 0.001 0.000 0.864 370 T HN 0.931 nan 8.240 nan 0.000 0.444 371 I N 0.862 121.435 120.570 0.004 0.000 2.353 371 I HA 0.096 4.267 4.170 0.001 0.000 0.248 371 I C 2.543 178.665 176.117 0.008 0.000 1.119 371 I CA 1.300 62.602 61.300 0.002 0.000 1.417 371 I CB -1.059 36.941 38.000 0.001 0.000 1.078 371 I HN 0.217 nan 8.210 nan 0.000 0.421 372 M N 0.315 119.923 119.600 0.013 0.000 2.086 372 M HA -0.166 4.314 4.480 0.001 0.000 0.261 372 M C 2.605 178.916 176.300 0.019 0.000 1.067 372 M CA 2.159 57.469 55.300 0.016 0.000 1.116 372 M CB -0.816 31.795 32.600 0.019 0.000 1.348 372 M HN 0.556 nan 8.290 nan 0.000 0.407 373 S N 0.570 116.281 115.700 0.018 0.000 2.402 373 S HA -0.100 4.370 4.470 0.001 0.000 0.229 373 S C 2.266 176.878 174.600 0.020 0.000 1.021 373 S CA 1.692 59.905 58.200 0.022 0.000 0.974 373 S CB -0.444 62.766 63.200 0.017 0.000 0.800 373 S HN 0.610 nan 8.310 nan 0.000 0.484 374 K N 1.558 121.966 120.400 0.014 0.000 2.025 374 K HA 0.111 4.432 4.320 0.001 0.000 0.207 374 K C 1.838 178.446 176.600 0.013 0.000 1.049 374 K CA 1.426 57.720 56.287 0.011 0.000 0.933 374 K CB -1.154 31.348 32.500 0.004 0.000 0.714 374 K HN 0.447 nan 8.250 nan 0.000 0.438 375 I N 0.541 121.117 120.570 0.012 0.000 2.202 375 I HA -0.296 3.874 4.170 0.001 0.000 0.242 375 I C 2.680 178.807 176.117 0.016 0.000 1.091 375 I CA 1.063 62.369 61.300 0.011 0.000 1.368 375 I CB -0.313 37.691 38.000 0.008 0.000 1.058 375 I HN 0.402 nan 8.210 nan 0.000 0.410 376 C N 0.656 119.969 119.300 0.023 0.000 2.413 376 C HA -0.175 4.286 4.460 0.001 0.000 0.276 376 C C 2.760 177.773 174.990 0.039 0.000 1.236 376 C CA 0.732 59.769 59.018 0.032 0.000 1.735 376 C CB -1.037 26.729 27.740 0.043 0.000 2.031 376 C HN 0.453 nan 8.230 nan 0.000 0.474 377 L N 0.275 121.521 121.223 0.039 0.000 2.079 377 L HA -0.180 4.160 4.340 0.001 0.000 0.210 377 L C 2.594 179.487 176.870 0.038 0.000 1.081 377 L CA 1.587 56.453 54.840 0.042 0.000 0.752 377 L CB -0.491 41.588 42.059 0.034 0.000 0.896 377 L HN 0.355 nan 8.230 nan 0.000 0.433 378 E N -0.323 119.893 120.200 0.027 0.000 2.076 378 E HA -0.122 4.229 4.350 0.001 0.000 0.190 378 E C 2.165 178.778 176.600 0.021 0.000 0.979 378 E CA 1.112 57.525 56.400 0.021 0.000 0.807 378 E CB -0.031 29.677 29.700 0.013 0.000 0.761 378 E HN 0.395 nan 8.360 nan 0.000 0.454 379 A N 0.547 123.378 122.820 0.018 0.000 1.930 379 A HA -0.168 4.153 4.320 0.001 0.000 0.217 379 A C 1.906 179.498 177.584 0.014 0.000 1.175 379 A CA 1.504 53.547 52.037 0.009 0.000 0.627 379 A CB -0.448 18.554 19.000 0.004 0.000 0.815 379 A HN 0.237 nan 8.150 nan 0.000 0.443 380 E N -0.191 120.031 120.200 0.038 0.000 2.204 380 E HA -0.038 4.313 4.350 0.001 0.000 0.194 380 E C 2.009 178.673 176.600 0.106 0.000 0.989 380 E CA 0.728 57.171 56.400 0.072 0.000 0.824 380 E CB -0.213 29.557 29.700 0.116 0.000 0.756 380 E HN 0.627 nan 8.360 nan 0.000 0.477 381 A N 0.042 122.909 122.820 0.078 0.000 2.119 381 A HA -0.115 4.205 4.320 0.001 0.000 0.217 381 A C 2.041 179.663 177.584 0.063 0.000 1.153 381 A CA 0.644 52.729 52.037 0.081 0.000 0.692 381 A CB -0.302 18.729 19.000 0.053 0.000 0.799 381 A HN 0.340 nan 8.150 nan 0.000 0.458 382 C N -0.609 118.709 119.300 0.031 0.000 2.590 382 C HA 0.302 4.763 4.460 0.001 0.000 0.272 382 C C 1.094 176.072 174.990 -0.021 0.000 1.338 382 C CA -0.808 58.214 59.018 0.007 0.000 1.746 382 C CB -1.113 26.622 27.740 -0.008 0.000 2.020 382 C HN 0.514 nan 8.230 nan 0.000 0.531 383 I N 2.734 123.262 120.570 -0.070 0.000 2.741 383 I HA -0.041 4.130 4.170 0.001 0.000 0.288 383 I C 0.188 176.204 176.117 -0.169 0.000 1.192 383 I CA 0.704 61.867 61.300 -0.229 0.000 1.426 383 I CB 0.085 37.740 38.000 -0.576 0.000 1.367 383 I HN 0.204 nan 8.210 nan 0.000 0.563 384 D N 6.707 127.029 120.400 -0.130 0.000 2.453 384 D HA 0.064 4.704 4.640 0.001 0.000 0.223 384 D C 0.644 176.924 176.300 -0.032 0.000 1.183 384 D CA -0.077 53.908 54.000 -0.025 0.000 0.933 384 D CB 0.321 41.120 40.800 -0.002 0.000 1.038 384 D HN 0.340 nan 8.370 nan 0.000 0.513 385 Y N 2.518 122.842 120.300 0.040 0.000 2.274 385 Y HA -0.187 4.364 4.550 0.001 0.000 0.290 385 Y C 2.687 178.636 175.900 0.082 0.000 1.145 385 Y CA 1.794 59.927 58.100 0.055 0.000 1.203 385 Y CB -0.201 38.280 38.460 0.034 0.000 0.984 385 Y HN 0.439 nan 8.280 nan 0.000 0.533 386 K N 0.445 120.970 120.400 0.209 0.000 2.057 386 K HA -0.139 4.182 4.320 0.001 0.000 0.207 386 K C 1.933 178.632 176.600 0.165 0.000 1.049 386 K CA 1.669 58.055 56.287 0.166 0.000 0.931 386 K CB -1.330 31.236 32.500 0.110 0.000 0.714 386 K HN 0.359 nan 8.250 nan 0.000 0.440 387 L N -0.005 121.283 121.223 0.108 0.000 2.056 387 L HA 0.030 4.371 4.340 0.001 0.000 0.207 387 L C 2.433 179.348 176.870 0.076 0.000 1.078 387 L CA 1.629 56.514 54.840 0.075 0.000 0.749 387 L CB -0.300 41.781 42.059 0.035 0.000 0.901 387 L HN 0.397 nan 8.230 nan 0.000 0.433 388 L N -1.377 119.891 121.223 0.074 0.000 2.046 388 L HA -0.242 4.098 4.340 0.001 0.000 0.208 388 L C 2.361 179.314 176.870 0.139 0.000 1.077 388 L CA 1.950 56.828 54.840 0.065 0.000 0.747 388 L CB -1.034 41.031 42.059 0.010 0.000 0.896 388 L HN 0.452 nan 8.230 nan 0.000 0.432 389 Y N -0.078 120.276 120.300 0.091 0.000 2.145 389 Y HA -0.254 4.296 4.550 0.001 0.000 0.286 389 Y C 2.602 178.566 175.900 0.106 0.000 1.145 389 Y CA 2.042 60.217 58.100 0.125 0.000 1.148 389 Y CB -0.277 38.258 38.460 0.124 0.000 0.981 389 Y HN 0.306 nan 8.280 nan 0.000 0.507 390 Q N -0.251 119.594 119.800 0.075 0.000 2.061 390 Q HA -0.191 4.149 4.340 0.001 0.000 0.204 390 Q C 2.479 178.447 176.000 -0.053 0.000 0.984 390 Q CA 1.855 57.647 55.803 -0.019 0.000 0.846 390 Q CB -0.722 28.049 28.738 0.055 0.000 0.902 390 Q HN 0.444 nan 8.270 nan 0.000 0.421 391 S N 0.817 116.508 115.700 -0.016 0.000 2.370 391 S HA -0.127 4.343 4.470 0.001 0.000 0.226 391 S C 1.942 176.516 174.600 -0.044 0.000 1.033 391 S CA 0.808 58.995 58.200 -0.021 0.000 1.011 391 S CB -0.120 63.076 63.200 -0.007 0.000 0.852 391 S HN 0.145 nan 8.310 nan 0.000 0.457 392 L N 1.146 122.332 121.223 -0.061 0.000 2.005 392 L HA -0.013 4.327 4.340 0.001 0.000 0.207 392 L C 2.412 179.233 176.870 -0.080 0.000 1.072 392 L CA 1.369 56.161 54.840 -0.080 0.000 0.744 392 L CB -1.377 40.635 42.059 -0.077 0.000 0.895 392 L HN 0.155 nan 8.230 nan 0.000 0.433 393 V N 0.271 120.093 119.914 -0.153 0.000 2.392 393 V HA -0.283 3.837 4.120 0.001 0.000 0.249 393 V C 2.243 178.299 176.094 -0.064 0.000 1.059 393 V CA 1.622 63.844 62.300 -0.130 0.000 1.051 393 V CB -0.692 30.941 31.823 -0.315 0.000 0.658 393 V HN 0.493 nan 8.190 nan 0.000 0.455 394 N N 0.254 118.917 118.700 -0.062 0.000 2.309 394 N HA -0.045 4.695 4.740 0.001 0.000 0.182 394 N C 1.670 177.167 175.510 -0.021 0.000 1.018 394 N CA 1.526 54.556 53.050 -0.032 0.000 0.876 394 N CB -0.213 38.259 38.487 -0.025 0.000 0.972 394 N HN 0.533 nan 8.380 nan 0.000 0.434 395 A N 0.157 122.962 122.820 -0.025 0.000 2.014 395 A HA 0.222 4.542 4.320 0.001 0.000 0.210 395 A C 0.895 178.470 177.584 -0.015 0.000 1.188 395 A CA -0.203 51.823 52.037 -0.019 0.000 0.731 395 A CB -0.064 18.923 19.000 -0.022 0.000 0.858 395 A HN 0.078 nan 8.150 nan 0.000 0.464 396 I N 1.799 122.359 120.570 -0.017 0.000 2.815 396 I HA 0.257 4.428 4.170 0.001 0.000 0.291 396 I C 1.178 177.300 176.117 0.008 0.000 1.209 396 I CA 0.697 61.992 61.300 -0.008 0.000 1.431 396 I CB 0.282 38.285 38.000 0.004 0.000 1.351 396 I HN 0.521 nan 8.210 nan 0.000 0.585 397 E N 4.099 124.304 120.200 0.009 0.000 2.534 397 E HA 0.205 4.555 4.350 0.001 0.000 0.264 397 E C 1.322 177.935 176.600 0.020 0.000 0.981 397 E CA 0.432 56.840 56.400 0.013 0.000 0.948 397 E CB -0.688 29.020 29.700 0.013 0.000 0.934 397 E HN 0.932 nan 8.360 nan 0.000 0.459 398 T N 2.248 116.812 114.554 0.015 0.000 2.624 398 T HA -0.047 4.303 4.350 0.001 0.000 0.268 398 T C -0.091 174.622 174.700 0.022 0.000 1.041 398 T CA 1.726 63.835 62.100 0.016 0.000 1.159 398 T CB -1.086 67.789 68.868 0.012 0.000 0.863 398 T HN 0.596 nan 8.240 nan 0.000 0.434 399 P HA 0.649 nan 4.420 nan 0.000 0.288 399 P C -0.829 176.494 177.300 0.039 0.000 1.363 399 P CA -0.542 62.575 63.100 0.027 0.000 0.837 399 P CB 0.143 31.856 31.700 0.023 0.000 0.981 400 I N 1.714 122.310 120.570 0.045 0.000 2.437 400 I HA 0.537 4.707 4.170 0.001 0.000 0.298 400 I C 1.008 177.160 176.117 0.058 0.000 0.984 400 I CA -1.089 60.248 61.300 0.063 0.000 1.214 400 I CB 1.010 39.055 38.000 0.075 0.000 1.365 400 I HN 0.509 nan 8.210 nan 0.000 0.469 401 S N 3.377 119.122 115.700 0.074 0.000 2.589 401 S HA 0.323 4.794 4.470 0.001 0.000 0.265 401 S C 1.191 175.830 174.600 0.065 0.000 1.342 401 S CA 0.223 58.467 58.200 0.072 0.000 1.005 401 S CB 0.977 64.237 63.200 0.099 0.000 0.909 401 S HN 1.323 nan 8.310 nan 0.000 0.555 402 V N 1.930 121.877 119.914 0.056 0.000 2.332 402 V HA -0.195 3.925 4.120 0.001 0.000 0.248 402 V C 3.424 179.552 176.094 0.055 0.000 1.055 402 V CA 2.547 64.874 62.300 0.045 0.000 1.038 402 V CB -2.247 29.598 31.823 0.036 0.000 0.651 402 V HN 0.990 nan 8.190 nan 0.000 0.450 403 Q N 0.036 119.888 119.800 0.086 0.000 2.084 403 Q HA -0.305 4.036 4.340 0.001 0.000 0.202 403 Q C 2.178 178.228 176.000 0.083 0.000 0.978 403 Q CA 2.179 58.048 55.803 0.109 0.000 0.844 403 Q CB -0.805 28.053 28.738 0.199 0.000 0.898 403 Q HN 0.801 nan 8.270 nan 0.000 0.426 404 E N -0.690 119.564 120.200 0.090 0.000 2.150 404 E HA 0.011 4.361 4.350 0.001 0.000 0.193 404 E C 2.203 178.814 176.600 0.018 0.000 0.985 404 E CA 0.797 57.244 56.400 0.079 0.000 0.814 404 E CB -0.193 29.583 29.700 0.127 0.000 0.752 404 E HN 0.658 nan 8.360 nan 0.000 0.466 405 A N 0.305 123.132 122.820 0.012 0.000 1.930 405 A HA -0.120 4.200 4.320 0.001 0.000 0.217 405 A C 2.321 179.883 177.584 -0.037 0.000 1.175 405 A CA 1.292 53.315 52.037 -0.023 0.000 0.627 405 A CB -0.468 18.531 19.000 -0.002 0.000 0.815 405 A HN 0.209 nan 8.150 nan 0.000 0.443 406 V N -0.136 119.771 119.914 -0.011 0.000 2.427 406 V HA -0.197 3.923 4.120 0.001 0.000 0.248 406 V C 2.994 179.072 176.094 -0.027 0.000 1.051 406 V CA 1.698 63.991 62.300 -0.011 0.000 1.048 406 V CB -1.291 30.539 31.823 0.012 0.000 0.666 406 V HN 0.590 nan 8.190 nan 0.000 0.456 407 A N 0.040 122.845 122.820 -0.026 0.000 1.902 407 A HA -0.220 4.101 4.320 0.001 0.000 0.217 407 A C 2.423 179.947 177.584 -0.100 0.000 1.181 407 A CA 1.757 53.775 52.037 -0.031 0.000 0.623 407 A CB -0.484 18.524 19.000 0.012 0.000 0.818 407 A HN 0.478 nan 8.150 nan 0.000 0.443 408 R N -0.290 120.083 120.500 -0.211 0.000 2.073 408 R HA -0.096 4.244 4.340 0.001 0.000 0.234 408 R C 2.563 178.784 176.300 -0.132 0.000 1.134 408 R CA 1.634 57.559 56.100 -0.291 0.000 0.952 408 R CB -0.442 29.659 30.300 -0.331 0.000 0.850 408 R HN 0.535 nan 8.270 nan 0.000 0.433 409 S N 0.803 116.449 115.700 -0.090 0.000 2.370 409 S HA -0.197 4.274 4.470 0.001 0.000 0.226 409 S C 2.086 176.638 174.600 -0.080 0.000 1.033 409 S CA 1.337 59.496 58.200 -0.067 0.000 1.011 409 S CB -0.269 62.906 63.200 -0.043 0.000 0.852 409 S HN 0.495 nan 8.310 nan 0.000 0.457 410 A N 1.159 123.937 122.820 -0.070 0.000 1.883 410 A HA -0.090 4.230 4.320 0.001 0.000 0.217 410 A C 2.368 179.897 177.584 -0.093 0.000 1.186 410 A CA 1.809 53.809 52.037 -0.062 0.000 0.624 410 A CB -0.958 18.019 19.000 -0.038 0.000 0.822 410 A HN 0.360 nan 8.150 nan 0.000 0.444 411 V N -0.109 119.731 119.914 -0.124 0.000 2.307 411 V HA -0.247 3.873 4.120 0.001 0.000 0.245 411 V C 2.402 178.317 176.094 -0.297 0.000 1.045 411 V CA 2.189 64.374 62.300 -0.191 0.000 1.024 411 V CB -0.901 30.810 31.823 -0.187 0.000 0.651 411 V HN 0.624 nan 8.190 nan 0.000 0.449 412 E N 0.133 120.135 120.200 -0.330 0.000 2.085 412 E HA -0.204 4.147 4.350 0.001 0.000 0.194 412 E C 2.291 178.792 176.600 -0.164 0.000 0.994 412 E CA 1.945 58.171 56.400 -0.289 0.000 0.801 412 E CB -0.274 29.325 29.700 -0.168 0.000 0.743 412 E HN 0.610 nan 8.360 nan 0.000 0.453 413 T N 0.792 115.275 114.554 -0.119 0.000 2.821 413 T HA -0.092 4.259 4.350 0.001 0.000 0.267 413 T C 2.000 176.650 174.700 -0.082 0.000 1.046 413 T CA 1.009 63.060 62.100 -0.081 0.000 1.139 413 T CB -0.179 68.654 68.868 -0.059 0.000 0.871 413 T HN 0.229 nan 8.240 nan 0.000 0.454 414 A N 1.755 124.516 122.820 -0.098 0.000 1.908 414 A HA -0.148 4.172 4.320 0.001 0.000 0.218 414 A C 2.352 179.877 177.584 -0.099 0.000 1.181 414 A CA 1.311 53.293 52.037 -0.092 0.000 0.627 414 A CB -0.413 18.529 19.000 -0.097 0.000 0.818 414 A HN 0.293 nan 8.150 nan 0.000 0.445 415 E N -0.457 119.667 120.200 -0.126 0.000 2.106 415 E HA -0.105 4.246 4.350 0.001 0.000 0.192 415 E C 2.306 178.860 176.600 -0.076 0.000 0.984 415 E CA 1.158 57.492 56.400 -0.110 0.000 0.806 415 E CB -0.262 29.355 29.700 -0.139 0.000 0.750 415 E HN 0.539 nan 8.360 nan 0.000 0.458 416 S N 0.531 116.187 115.700 -0.074 0.000 2.387 416 S HA -0.063 4.407 4.470 0.001 0.000 0.226 416 S C 1.911 176.487 174.600 -0.040 0.000 1.026 416 S CA 0.826 58.996 58.200 -0.050 0.000 0.972 416 S CB -0.061 63.111 63.200 -0.047 0.000 0.814 416 S HN 0.381 nan 8.310 nan 0.000 0.477 417 I N -2.155 118.388 120.570 -0.044 0.000 3.976 417 I HA 0.367 4.537 4.170 0.001 0.000 0.337 417 I C -0.236 175.859 176.117 -0.037 0.000 1.359 417 I CA -0.209 61.070 61.300 -0.035 0.000 1.098 417 I CB 0.057 38.038 38.000 -0.032 0.000 1.027 417 I HN -0.036 nan 8.210 nan 0.000 0.394 418 Q N 1.547 121.320 119.800 -0.046 0.000 2.439 418 Q HA -0.181 4.160 4.340 0.001 0.000 0.325 418 Q C 0.427 176.398 176.000 -0.049 0.000 1.372 418 Q CA 0.924 56.698 55.803 -0.049 0.000 0.909 418 Q CB -1.476 27.240 28.738 -0.038 0.000 1.167 418 Q HN 0.800 nan 8.270 nan 0.000 0.418 419 A N -0.135 122.653 122.820 -0.053 0.000 2.425 419 A HA 0.372 4.693 4.320 0.001 0.000 0.242 419 A C 1.263 178.816 177.584 -0.052 0.000 1.077 419 A CA 0.436 52.445 52.037 -0.047 0.000 0.781 419 A CB 0.523 19.495 19.000 -0.046 0.000 1.020 419 A HN 0.369 nan 8.150 nan 0.000 0.494 420 S N 0.046 115.722 115.700 -0.040 0.000 2.458 420 S HA 0.185 4.655 4.470 0.001 0.000 0.223 420 S C 0.291 174.868 174.600 -0.038 0.000 1.019 420 S CA 0.451 58.628 58.200 -0.039 0.000 0.937 420 S CB -0.161 63.023 63.200 -0.027 0.000 0.788 420 S HN 0.495 nan 8.310 nan 0.000 0.511 421 L N 0.702 121.905 121.223 -0.033 0.000 2.393 421 L HA 0.588 4.928 4.340 0.001 0.000 0.260 421 L C -0.936 175.917 176.870 -0.028 0.000 1.002 421 L CA -0.448 54.376 54.840 -0.027 0.000 0.818 421 L CB 1.675 43.725 42.059 -0.016 0.000 1.369 421 L HN 0.071 nan 8.230 nan 0.000 0.412 422 I N 2.908 123.464 120.570 -0.024 0.000 2.420 422 I HA 0.335 4.505 4.170 0.001 0.000 0.282 422 I C -0.440 175.671 176.117 -0.011 0.000 1.019 422 I CA -0.464 60.825 61.300 -0.019 0.000 1.130 422 I CB 1.831 39.817 38.000 -0.023 0.000 1.262 422 I HN 0.329 nan 8.210 nan 0.000 0.454 423 I N 5.989 126.555 120.570 -0.007 0.000 2.337 423 I HA 0.283 4.453 4.170 0.001 0.000 0.291 423 I C 0.622 176.736 176.117 -0.004 0.000 1.046 423 I CA 0.376 61.674 61.300 -0.004 0.000 1.324 423 I CB 1.148 39.148 38.000 -0.000 0.000 1.409 423 I HN 0.591 nan 8.210 nan 0.000 0.494 424 A N 8.095 130.908 122.820 -0.012 0.000 2.273 424 A HA 0.641 4.961 4.320 0.001 0.000 0.320 424 A C -0.404 177.154 177.584 -0.044 0.000 1.358 424 A CA -0.557 51.468 52.037 -0.021 0.000 0.910 424 A CB 0.009 18.994 19.000 -0.026 0.000 1.159 424 A HN 0.658 nan 8.150 nan 0.000 0.526 425 L N 2.748 123.927 121.223 -0.074 0.000 2.325 425 L HA 0.475 4.815 4.340 0.001 0.000 0.284 425 L C 0.617 177.351 176.870 -0.227 0.000 1.089 425 L CA 0.129 54.868 54.840 -0.168 0.000 0.836 425 L CB 0.948 42.853 42.059 -0.257 0.000 1.184 425 L HN 0.711 nan 8.230 nan 0.000 0.444 426 T N 0.778 115.246 114.554 -0.144 0.000 2.894 426 T HA 0.538 4.888 4.350 0.001 0.000 0.309 426 T C 0.367 175.033 174.700 -0.057 0.000 1.208 426 T CA 0.368 62.414 62.100 -0.089 0.000 1.016 426 T CB 1.912 70.767 68.868 -0.023 0.000 1.192 426 T HN 0.649 nan 8.240 nan 0.000 0.491 427 E N 0.534 120.718 120.200 -0.027 0.000 2.152 427 E HA 0.068 4.419 4.350 0.001 0.000 0.195 427 E C 1.975 178.580 176.600 0.007 0.000 0.934 427 E CA 1.203 57.599 56.400 -0.006 0.000 0.869 427 E CB -1.073 28.629 29.700 0.004 0.000 0.842 427 E HN 0.872 nan 8.360 nan 0.000 0.472 428 T N -3.617 110.948 114.554 0.017 0.000 3.023 428 T HA 0.342 4.692 4.350 0.001 0.000 0.266 428 T C 1.932 176.644 174.700 0.021 0.000 1.093 428 T CA 1.251 63.356 62.100 0.007 0.000 1.129 428 T CB 0.191 69.070 68.868 0.018 0.000 0.899 428 T HN 1.537 nan 8.240 nan 0.000 0.491 429 G N 0.241 109.065 108.800 0.041 0.000 2.141 429 G HA2 -0.335 3.625 3.960 0.001 0.000 0.242 429 G HA3 -0.335 3.625 3.960 0.001 0.000 0.242 429 G C 0.276 175.207 174.900 0.051 0.000 0.982 429 G CA 0.347 45.466 45.100 0.031 0.000 0.662 429 G HN 0.594 nan 8.290 nan 0.000 0.527 430 Y N 1.143 121.423 120.300 -0.033 0.000 2.206 430 Y HA 0.005 4.555 4.550 0.001 0.000 0.292 430 Y C 2.896 178.781 175.900 -0.024 0.000 1.123 430 Y CA 2.607 60.692 58.100 -0.024 0.000 1.142 430 Y CB 0.031 38.486 38.460 -0.008 0.000 1.006 430 Y HN 0.227 nan 8.280 nan 0.000 0.518 431 T N 0.711 115.256 114.554 -0.015 0.000 2.746 431 T HA -0.195 4.155 4.350 0.001 0.000 0.267 431 T C 2.057 176.680 174.700 -0.128 0.000 1.039 431 T CA 1.388 63.438 62.100 -0.084 0.000 1.142 431 T CB -0.716 68.166 68.868 0.023 0.000 0.866 431 T HN 0.491 nan 8.240 nan 0.000 0.444 432 A N 1.454 124.212 122.820 -0.102 0.000 1.972 432 A HA 0.022 4.343 4.320 0.001 0.000 0.219 432 A C 2.602 180.062 177.584 -0.207 0.000 1.169 432 A CA 1.913 53.881 52.037 -0.114 0.000 0.635 432 A CB -0.923 18.030 19.000 -0.079 0.000 0.810 432 A HN 0.528 nan 8.150 nan 0.000 0.446 433 R N -0.896 119.435 120.500 -0.282 0.000 2.189 433 R HA 0.188 4.528 4.340 0.001 0.000 0.218 433 R C 1.834 177.949 176.300 -0.308 0.000 1.074 433 R CA 1.557 57.411 56.100 -0.411 0.000 0.991 433 R CB -1.148 28.957 30.300 -0.324 0.000 0.883 433 R HN 0.419 nan 8.270 nan 0.000 0.457 434 L N 0.271 121.321 121.223 -0.289 0.000 2.162 434 L HA 0.104 4.444 4.340 0.001 0.000 0.205 434 L C 2.312 179.193 176.870 0.018 0.000 1.086 434 L CA 0.930 55.668 54.840 -0.171 0.000 0.778 434 L CB -0.110 41.808 42.059 -0.236 0.000 0.928 434 L HN 0.243 nan 8.230 nan 0.000 0.446 435 I N -0.363 120.197 120.570 -0.015 0.000 2.252 435 I HA -0.210 3.961 4.170 0.001 0.000 0.245 435 I C 2.569 178.725 176.117 0.064 0.000 1.102 435 I CA 1.408 62.738 61.300 0.051 0.000 1.385 435 I CB -1.636 36.365 38.000 0.001 0.000 1.064 435 I HN 0.193 nan 8.210 nan 0.000 0.414 436 A N 0.552 123.356 122.820 -0.028 0.000 2.019 436 A HA -0.223 4.097 4.320 0.001 0.000 0.219 436 A C 2.422 180.009 177.584 0.005 0.000 1.164 436 A CA 1.501 53.526 52.037 -0.021 0.000 0.644 436 A CB -0.532 18.401 19.000 -0.112 0.000 0.805 436 A HN 0.377 nan 8.150 nan 0.000 0.449 437 K N -1.532 118.837 120.400 -0.051 0.000 2.097 437 K HA -0.128 4.192 4.320 0.001 0.000 0.205 437 K C 1.024 177.474 176.600 -0.250 0.000 1.050 437 K CA 1.481 57.659 56.287 -0.182 0.000 0.938 437 K CB -0.220 32.079 32.500 -0.335 0.000 0.718 437 K HN 0.608 nan 8.250 nan 0.000 0.442 438 Y N 0.737 121.089 120.300 0.086 0.000 2.466 438 Y HA 0.162 4.712 4.550 0.001 0.000 0.272 438 Y C -0.368 175.665 175.900 0.222 0.000 1.169 438 Y CA -0.099 58.114 58.100 0.188 0.000 1.285 438 Y CB 0.306 38.944 38.460 0.296 0.000 1.078 438 Y HN -0.103 nan 8.280 nan 0.000 0.523 439 K N 0.925 121.464 120.400 0.232 0.000 4.418 439 K HA -0.185 4.136 4.320 0.001 0.000 0.285 439 K C -2.837 173.917 176.600 0.256 0.000 0.874 439 K CA -0.144 56.273 56.287 0.217 0.000 0.844 439 K CB -1.003 31.616 32.500 0.200 0.000 1.691 439 K HN 0.242 nan 8.250 nan 0.000 0.433 440 P HA -0.022 nan 4.420 nan 0.000 0.274 440 P C 0.666 177.870 177.300 -0.159 0.000 1.237 440 P CA -0.168 62.934 63.100 0.004 0.000 0.793 440 P CB 1.290 32.965 31.700 -0.041 0.000 0.977 441 S N 0.471 115.930 115.700 -0.401 0.000 2.387 441 S HA -0.074 4.396 4.470 0.001 0.000 0.226 441 S C 1.297 175.606 174.600 -0.486 0.000 1.026 441 S CA 0.452 58.103 58.200 -0.914 0.000 0.972 441 S CB -1.449 61.315 63.200 -0.726 0.000 0.814 441 S HN 0.729 nan 8.310 nan 0.000 0.477 442 C N 2.488 121.634 119.300 -0.258 0.000 2.563 442 C HA 0.640 5.100 4.460 0.001 0.000 0.358 442 C C 0.870 175.803 174.990 -0.096 0.000 1.336 442 C CA -0.945 57.983 59.018 -0.149 0.000 2.454 442 C CB -0.534 27.143 27.740 -0.105 0.000 2.448 442 C HN 0.417 nan 8.230 nan 0.000 0.670 443 T N 1.648 116.170 114.554 -0.053 0.000 2.918 443 T HA 0.412 4.762 4.350 0.001 0.000 0.302 443 T C -0.063 174.631 174.700 -0.010 0.000 1.045 443 T CA 0.123 62.214 62.100 -0.015 0.000 1.114 443 T CB 0.091 68.959 68.868 0.001 0.000 0.965 443 T HN 0.555 nan 8.240 nan 0.000 0.540 444 I N 2.720 123.296 120.570 0.009 0.000 2.321 444 I HA 0.321 4.491 4.170 0.001 0.000 0.291 444 I C -0.234 175.893 176.117 0.018 0.000 0.998 444 I CA -0.553 60.751 61.300 0.007 0.000 1.227 444 I CB 0.905 38.909 38.000 0.006 0.000 1.368 444 I HN 0.336 nan 8.210 nan 0.000 0.466 445 L N 6.532 127.761 121.223 0.009 0.000 2.272 445 L HA 0.551 4.891 4.340 0.001 0.000 0.284 445 L C 0.370 177.243 176.870 0.005 0.000 1.045 445 L CA -0.454 54.394 54.840 0.012 0.000 0.842 445 L CB 1.181 43.244 42.059 0.007 0.000 1.224 445 L HN 0.707 nan 8.230 nan 0.000 0.430 446 A N 6.122 128.949 122.820 0.011 0.000 2.320 446 A HA 0.678 4.998 4.320 0.001 0.000 0.287 446 A C -0.471 177.113 177.584 0.001 0.000 1.181 446 A CA -0.304 51.734 52.037 0.002 0.000 0.831 446 A CB 0.298 19.303 19.000 0.008 0.000 1.102 446 A HN 0.680 nan 8.150 nan 0.000 0.513 447 L N 2.463 123.677 121.223 -0.014 0.000 2.325 447 L HA 0.626 4.966 4.340 0.001 0.000 0.281 447 L C 0.129 176.983 176.870 -0.027 0.000 1.004 447 L CA -0.274 54.557 54.840 -0.016 0.000 0.823 447 L CB 1.733 43.780 42.059 -0.019 0.000 1.236 447 L HN 0.661 nan 8.230 nan 0.000 0.415 448 S N 0.826 116.518 115.700 -0.013 0.000 2.546 448 S HA 0.663 5.133 4.470 0.001 0.000 0.274 448 S C 0.503 175.102 174.600 -0.001 0.000 1.121 448 S CA 0.135 58.327 58.200 -0.012 0.000 0.887 448 S CB 2.048 65.247 63.200 -0.002 0.000 1.094 448 S HN 0.673 nan 8.310 nan 0.000 0.474 449 A N 2.349 125.169 122.820 -0.000 0.000 1.970 449 A HA 0.248 4.568 4.320 0.001 0.000 0.216 449 A C 1.251 178.846 177.584 0.019 0.000 1.170 449 A CA 0.837 52.879 52.037 0.009 0.000 0.645 449 A CB -0.523 18.483 19.000 0.009 0.000 0.816 449 A HN 0.816 nan 8.150 nan 0.000 0.447 450 S N 0.469 116.185 115.700 0.026 0.000 2.481 450 S HA 0.176 4.647 4.470 0.001 0.000 0.276 450 S C 0.198 174.821 174.600 0.039 0.000 1.247 450 S CA -0.462 57.765 58.200 0.044 0.000 1.053 450 S CB 0.220 63.459 63.200 0.066 0.000 0.925 450 S HN 0.346 nan 8.310 nan 0.000 0.491 451 D N 3.183 123.605 120.400 0.037 0.000 2.312 451 D HA -0.020 4.620 4.640 0.001 0.000 0.211 451 D C 1.860 178.179 176.300 0.033 0.000 0.964 451 D CA 0.778 54.796 54.000 0.030 0.000 0.877 451 D CB -0.042 40.771 40.800 0.021 0.000 0.924 451 D HN 0.529 nan 8.370 nan 0.000 0.515 452 S N -0.920 114.814 115.700 0.057 0.000 2.414 452 S HA -0.085 4.385 4.470 0.001 0.000 0.227 452 S C 1.861 176.472 174.600 0.018 0.000 1.022 452 S CA 1.213 59.450 58.200 0.061 0.000 0.958 452 S CB -0.091 63.235 63.200 0.209 0.000 0.797 452 S HN 0.162 nan 8.310 nan 0.000 0.493 453 T N 2.003 116.571 114.554 0.024 0.000 2.770 453 T HA -0.062 4.289 4.350 0.001 0.000 0.263 453 T C 1.865 176.587 174.700 0.036 0.000 1.039 453 T CA 1.602 63.710 62.100 0.013 0.000 1.142 453 T CB -0.556 68.319 68.868 0.011 0.000 0.868 453 T HN 0.501 nan 8.240 nan 0.000 0.435 454 V N -0.022 119.914 119.914 0.037 0.000 3.078 454 V HA 0.193 4.313 4.120 0.001 0.000 0.265 454 V C 2.201 178.334 176.094 0.065 0.000 1.122 454 V CA 1.652 63.981 62.300 0.048 0.000 1.141 454 V CB -1.468 30.376 31.823 0.036 0.000 0.735 454 V HN 0.508 nan 8.190 nan 0.000 0.498 455 K N -1.139 119.291 120.400 0.051 0.000 2.335 455 K HA 0.184 4.505 4.320 0.001 0.000 0.195 455 K C 1.780 178.437 176.600 0.094 0.000 1.058 455 K CA 1.107 57.428 56.287 0.057 0.000 0.988 455 K CB -0.947 31.554 32.500 0.002 0.000 0.880 455 K HN 0.609 nan 8.250 nan 0.000 0.513 456 C N 0.671 120.003 119.300 0.054 0.000 2.464 456 C HA 0.244 4.704 4.460 0.001 0.000 0.278 456 C C 2.242 177.465 174.990 0.389 0.000 1.375 456 C CA 0.268 59.360 59.018 0.123 0.000 1.761 456 C CB -0.654 27.090 27.740 0.007 0.000 1.944 456 C HN 0.601 nan 8.230 nan 0.000 0.509 457 L N 1.181 122.567 121.223 0.272 0.000 2.610 457 L HA -0.018 4.322 4.340 0.001 0.000 0.232 457 L C 1.956 179.018 176.870 0.319 0.000 1.149 457 L CA 0.570 55.585 54.840 0.292 0.000 0.872 457 L CB -0.724 41.435 42.059 0.166 0.000 0.992 457 L HN 0.505 nan 8.230 nan 0.000 0.447 458 N N 0.494 119.401 118.700 0.345 0.000 2.381 458 N HA -0.142 4.598 4.740 0.001 0.000 0.182 458 N C 1.958 177.637 175.510 0.282 0.000 1.025 458 N CA 1.445 54.718 53.050 0.371 0.000 0.888 458 N CB 0.165 38.836 38.487 0.305 0.000 0.965 458 N HN 0.396 nan 8.380 nan 0.000 0.438 459 V N 1.460 121.434 119.914 0.100 0.000 2.626 459 V HA -0.150 3.970 4.120 0.001 0.000 0.252 459 V C 1.076 177.023 176.094 -0.244 0.000 1.067 459 V CA 1.528 63.707 62.300 -0.201 0.000 1.081 459 V CB -0.449 31.152 31.823 -0.371 0.000 0.686 459 V HN 0.249 nan 8.190 nan 0.000 0.468 460 H N 1.319 120.348 119.070 -0.067 0.000 2.548 460 H HA 0.460 5.016 4.556 0.001 0.000 0.331 460 H C 0.282 175.410 175.328 -0.333 0.000 1.093 460 H CA -0.576 55.394 56.048 -0.130 0.000 1.367 460 H CB 0.969 30.697 29.762 -0.057 0.000 1.455 460 H HN 0.729 nan 8.280 nan 0.000 0.519 461 R N 0.350 120.717 120.500 -0.221 0.000 2.641 461 R HA 0.332 4.672 4.340 0.001 0.000 0.269 461 R C 0.865 177.062 176.300 -0.173 0.000 1.074 461 R CA 0.178 56.057 56.100 -0.368 0.000 1.133 461 R CB 0.248 30.449 30.300 -0.166 0.000 1.029 461 R HN 0.762 nan 8.270 nan 0.000 0.488 462 G N 0.206 108.941 108.800 -0.109 0.000 2.168 462 G HA2 -0.245 3.716 3.960 0.001 0.000 0.257 462 G HA3 -0.245 3.716 3.960 0.001 0.000 0.257 462 G C -0.340 174.602 174.900 0.070 0.000 0.997 462 G CA 0.274 45.400 45.100 0.042 0.000 0.708 462 G HN 0.480 nan 8.290 nan 0.000 0.520 463 V N 1.554 121.529 119.914 0.100 0.000 2.378 463 V HA 0.694 4.815 4.120 0.001 0.000 0.288 463 V C 0.380 176.615 176.094 0.233 0.000 1.016 463 V CA 0.060 62.442 62.300 0.136 0.000 0.840 463 V CB 1.689 33.575 31.823 0.106 0.000 0.994 463 V HN 0.716 nan 8.190 nan 0.000 0.431 464 T N 1.266 115.903 114.554 0.138 0.000 2.786 464 T HA 0.615 4.965 4.350 0.001 0.000 0.283 464 T C -0.311 174.428 174.700 0.066 0.000 0.992 464 T CA -0.674 61.485 62.100 0.099 0.000 0.954 464 T CB 0.919 69.824 68.868 0.063 0.000 0.934 464 T HN 0.742 nan 8.240 nan 0.000 0.440 465 C N 3.178 122.515 119.300 0.063 0.000 2.435 465 C HA 0.868 5.328 4.460 0.001 0.000 0.333 465 C C -0.125 174.884 174.990 0.032 0.000 1.202 465 C CA -1.271 57.775 59.018 0.045 0.000 1.830 465 C CB -0.339 27.433 27.740 0.055 0.000 2.326 465 C HN 0.939 nan 8.230 nan 0.000 0.507 466 I N 1.499 122.082 120.570 0.022 0.000 2.465 466 I HA 0.565 4.735 4.170 0.001 0.000 0.291 466 I C 0.552 176.677 176.117 0.013 0.000 1.014 466 I CA -0.466 60.843 61.300 0.016 0.000 1.093 466 I CB 1.521 39.528 38.000 0.011 0.000 1.267 466 I HN 0.911 nan 8.210 nan 0.000 0.431 467 K N 5.109 125.518 120.400 0.014 0.000 2.350 467 K HA 0.743 5.063 4.320 0.001 0.000 0.279 467 K C -0.432 176.173 176.600 0.009 0.000 1.027 467 K CA 0.054 56.349 56.287 0.012 0.000 0.969 467 K CB 0.451 32.959 32.500 0.014 0.000 0.954 467 K HN 0.646 nan 8.250 nan 0.000 0.474 468 V N 1.276 121.194 119.914 0.006 0.000 3.126 468 V HA 0.865 4.986 4.120 0.001 0.000 0.314 468 V C 1.003 177.101 176.094 0.006 0.000 1.138 468 V CA -0.237 62.066 62.300 0.005 0.000 1.034 468 V CB 1.954 33.777 31.823 0.000 0.000 1.075 468 V HN 0.983 nan 8.190 nan 0.000 0.442 469 G N 0.050 108.854 108.800 0.007 0.000 3.311 469 G HA2 0.793 4.754 3.960 0.001 0.000 0.169 469 G HA3 0.793 4.754 3.960 0.001 0.000 0.169 469 G C 0.388 175.293 174.900 0.009 0.000 1.852 469 G CA 0.953 46.058 45.100 0.008 0.000 1.010 469 G HN 2.149 nan 8.290 nan 0.000 0.530 475 D N 0.889 121.308 120.400 0.032 0.000 2.347 475 D HA 0.135 4.776 4.640 0.001 0.000 0.215 475 D C 1.827 178.140 176.300 0.022 0.000 0.976 475 D CA 0.789 54.803 54.000 0.023 0.000 0.884 475 D CB -0.092 40.717 40.800 0.016 0.000 0.915 475 D HN 0.549 nan 8.370 nan 0.000 0.526 476 I N -0.453 120.133 120.570 0.027 0.000 2.151 476 I HA -0.312 3.858 4.170 0.001 0.000 0.243 476 I C 1.939 178.068 176.117 0.019 0.000 1.080 476 I CA 1.913 63.227 61.300 0.023 0.000 1.339 476 I CB 0.080 38.097 38.000 0.029 0.000 1.039 476 I HN 0.109 nan 8.210 nan 0.000 0.409 477 V N -0.450 119.476 119.914 0.020 0.000 3.570 477 V HA 0.146 4.266 4.120 0.001 0.000 0.257 477 V C 2.375 178.476 176.094 0.011 0.000 1.272 477 V CA 1.283 63.590 62.300 0.012 0.000 1.079 477 V CB -0.316 31.510 31.823 0.005 0.000 0.829 477 V HN 0.327 nan 8.190 nan 0.000 0.454 478 I N 0.458 121.037 120.570 0.016 0.000 2.252 478 I HA -0.009 4.161 4.170 0.001 0.000 0.245 478 I C 2.812 178.935 176.117 0.010 0.000 1.102 478 I CA 2.886 64.194 61.300 0.014 0.000 1.385 478 I CB -1.574 36.438 38.000 0.020 0.000 1.064 478 I HN 0.617 nan 8.210 nan 0.000 0.414 479 R N 1.083 121.590 120.500 0.011 0.000 2.096 479 R HA -0.162 4.179 4.340 0.001 0.000 0.235 479 R C 2.252 178.556 176.300 0.006 0.000 1.127 479 R CA 2.391 58.496 56.100 0.008 0.000 0.968 479 R CB -2.546 27.759 30.300 0.008 0.000 0.861 479 R HN 1.054 nan 8.270 nan 0.000 0.440 480 N N 0.643 119.348 118.700 0.007 0.000 2.270 480 N HA 0.207 4.947 4.740 0.001 0.000 0.181 480 N C 2.397 177.910 175.510 0.005 0.000 1.016 480 N CA 1.582 54.636 53.050 0.006 0.000 0.870 480 N CB -0.426 38.065 38.487 0.007 0.000 0.979 480 N HN 0.798 nan 8.380 nan 0.000 0.431 481 A N 0.645 123.468 122.820 0.005 0.000 1.930 481 A HA 0.277 4.598 4.320 0.001 0.000 0.217 481 A C 2.729 180.315 177.584 0.003 0.000 1.175 481 A CA 2.116 54.155 52.037 0.004 0.000 0.627 481 A CB -0.914 18.088 19.000 0.004 0.000 0.815 481 A HN 1.061 nan 8.150 nan 0.000 0.443 482 I N -0.556 120.016 120.570 0.003 0.000 2.315 482 I HA 0.085 4.255 4.170 0.001 0.000 0.248 482 I C 2.538 178.656 176.117 0.001 0.000 1.117 482 I CA 2.559 63.859 61.300 0.001 0.000 1.404 482 I CB -1.971 36.029 38.000 0.001 0.000 1.071 482 I HN 0.652 nan 8.210 nan 0.000 0.419 483 E N 0.465 120.666 120.200 0.002 0.000 2.152 483 E HA 0.094 4.445 4.350 0.001 0.000 0.192 483 E C 2.286 178.887 176.600 0.002 0.000 0.983 483 E CA 2.063 58.464 56.400 0.002 0.000 0.818 483 E CB -1.232 28.470 29.700 0.003 0.000 0.758 483 E HN 1.459 nan 8.360 nan 0.000 0.467 484 I N 0.464 121.036 120.570 0.003 0.000 2.500 484 I HA 0.530 4.700 4.170 0.001 0.000 0.252 484 I C 2.882 179.001 176.117 0.003 0.000 1.142 484 I CA 1.868 63.169 61.300 0.003 0.000 1.451 484 I CB -1.125 36.877 38.000 0.004 0.000 1.093 484 I HN 0.557 nan 8.210 nan 0.000 0.430 485 A N 0.615 123.436 122.820 0.002 0.000 1.970 485 A HA 0.080 4.400 4.320 0.001 0.000 0.216 485 A C 2.571 180.155 177.584 0.000 0.000 1.170 485 A CA 2.023 54.061 52.037 0.001 0.000 0.645 485 A CB -0.823 18.177 19.000 0.000 0.000 0.816 485 A HN 0.826 nan 8.150 nan 0.000 0.447 486 K N -1.340 119.060 120.400 -0.000 0.000 2.097 486 K HA -0.009 4.312 4.320 0.001 0.000 0.205 486 K C 2.317 178.917 176.600 -0.000 0.000 1.050 486 K CA 2.016 58.303 56.287 -0.001 0.000 0.938 486 K CB -1.544 30.956 32.500 -0.001 0.000 0.718 486 K HN 0.794 nan 8.250 nan 0.000 0.442 487 Q N -0.391 119.410 119.800 0.001 0.000 2.172 487 Q HA 0.062 4.403 4.340 0.001 0.000 0.200 487 Q C 2.237 178.237 176.000 0.001 0.000 0.964 487 Q CA 1.725 57.528 55.803 0.001 0.000 0.855 487 Q CB -0.813 27.927 28.738 0.002 0.000 0.918 487 Q HN 0.837 nan 8.270 nan 0.000 0.444 488 R N 0.476 120.977 120.500 0.002 0.000 2.586 488 R HA 0.486 4.826 4.340 0.001 0.000 0.306 488 R C 1.038 177.339 176.300 0.001 0.000 1.079 488 R CA 0.755 56.856 56.100 0.002 0.000 1.083 488 R CB -1.995 28.306 30.300 0.003 0.000 1.306 488 R HN 0.997 nan 8.270 nan 0.000 0.567 492 K N 0.337 120.732 120.400 -0.007 0.000 2.548 492 K HA 0.828 5.148 4.320 0.001 0.000 0.282 492 K C -0.647 175.949 176.600 -0.006 0.000 1.006 492 K CA -0.095 56.188 56.287 -0.006 0.000 0.892 492 K CB 0.893 33.390 32.500 -0.006 0.000 1.499 492 K HN 1.806 nan 8.250 nan 0.000 0.433 493 V N 1.167 121.078 119.914 -0.005 0.000 2.585 493 V HA 0.496 4.616 4.120 0.001 0.000 0.296 493 V C 1.709 177.800 176.094 -0.006 0.000 1.035 493 V CA 1.506 63.803 62.300 -0.005 0.000 1.084 493 V CB 0.468 32.289 31.823 -0.003 0.000 0.953 493 V HN 2.026 nan 8.190 nan 0.000 0.483 494 G N 3.203 111.999 108.800 -0.006 0.000 2.144 494 G HA2 -0.155 3.805 3.960 0.001 0.000 0.218 494 G HA3 -0.155 3.805 3.960 0.001 0.000 0.218 494 G C -0.233 174.662 174.900 -0.009 0.000 0.988 494 G CA -0.116 44.979 45.100 -0.007 0.000 0.659 494 G HN 0.663 nan 8.290 nan 0.000 0.522 495 D N 0.812 121.206 120.400 -0.010 0.000 2.229 495 D HA 0.624 5.264 4.640 0.001 0.000 0.249 495 D C 0.564 176.856 176.300 -0.014 0.000 1.027 495 D CA 0.143 54.136 54.000 -0.013 0.000 0.923 495 D CB 1.505 42.296 40.800 -0.014 0.000 1.174 495 D HN 0.227 nan 8.370 nan 0.000 0.443 496 S N -0.028 115.661 115.700 -0.017 0.000 2.585 496 S HA 0.637 5.107 4.470 0.001 0.000 0.277 496 S C -0.046 174.542 174.600 -0.020 0.000 1.241 496 S CA -0.818 57.371 58.200 -0.018 0.000 1.041 496 S CB 1.566 64.754 63.200 -0.020 0.000 0.987 496 S HN 0.201 nan 8.310 nan 0.000 0.512 497 V N 2.657 122.561 119.914 -0.017 0.000 2.789 497 V HA 0.461 4.582 4.120 0.001 0.000 0.311 497 V C -0.718 175.367 176.094 -0.015 0.000 1.073 497 V CA -0.746 61.544 62.300 -0.016 0.000 0.921 497 V CB 1.863 33.679 31.823 -0.011 0.000 1.009 497 V HN 0.822 nan 8.190 nan 0.000 0.426 498 I N 3.525 124.084 120.570 -0.018 0.000 2.339 498 I HA 0.701 4.871 4.170 0.001 0.000 0.290 498 I C 0.238 176.351 176.117 -0.006 0.000 0.994 498 I CA -0.463 60.828 61.300 -0.015 0.000 1.191 498 I CB 1.719 39.703 38.000 -0.026 0.000 1.343 498 I HN 0.684 nan 8.210 nan 0.000 0.458 499 A N 7.751 130.573 122.820 0.004 0.000 2.317 499 A HA 0.810 5.131 4.320 0.001 0.000 0.327 499 A C -0.832 176.770 177.584 0.030 0.000 1.178 499 A CA -0.531 51.517 52.037 0.017 0.000 0.817 499 A CB 1.514 20.529 19.000 0.025 0.000 1.189 499 A HN 0.782 nan 8.150 nan 0.000 0.489 500 I N 1.884 122.478 120.570 0.040 0.000 2.533 500 I HA 0.514 4.684 4.170 0.001 0.000 0.290 500 I C -1.121 175.065 176.117 0.116 0.000 1.056 500 I CA -0.404 60.933 61.300 0.061 0.000 1.057 500 I CB 1.540 39.559 38.000 0.032 0.000 1.240 500 I HN 0.906 nan 8.210 nan 0.000 0.423 501 H N 5.374 124.451 119.070 0.013 0.000 2.782 501 H HA 0.686 5.242 4.556 0.000 0.000 0.347 501 H C -0.817 174.530 175.328 0.030 0.000 1.038 501 H CA -0.660 55.401 56.048 0.021 0.000 1.255 501 H CB 1.812 31.585 29.762 0.017 0.000 1.623 501 H HN 0.761 nan 8.280 nan 0.000 0.525 512 N N 1.014 119.711 118.700 -0.005 0.000 2.342 512 N HA 0.705 5.445 4.740 0.001 0.000 0.293 512 N C -1.674 173.833 175.510 -0.005 0.000 1.026 512 N CA -0.335 52.725 53.050 0.017 0.000 0.857 512 N CB 2.874 41.383 38.487 0.036 0.000 1.256 512 N HN 0.312 nan 8.380 nan 0.000 0.484 513 L N 1.663 122.889 121.223 0.006 0.000 2.388 513 L HA 0.618 4.958 4.340 0.001 0.000 0.264 513 L C -1.104 175.781 176.870 0.026 0.000 0.998 513 L CA -0.450 54.388 54.840 -0.003 0.000 0.817 513 L CB 2.421 44.455 42.059 -0.042 0.000 1.338 513 L HN 0.547 nan 8.230 nan 0.000 0.414 514 M N 3.875 123.483 119.600 0.013 0.000 2.182 514 M HA 0.570 5.050 4.480 0.001 0.000 0.266 514 M C -1.340 174.964 176.300 0.007 0.000 0.989 514 M CA -0.434 54.874 55.300 0.013 0.000 1.003 514 M CB 1.259 33.861 32.600 0.003 0.000 1.812 514 M HN 0.603 nan 8.290 nan 0.000 0.472 515 K N 2.989 123.396 120.400 0.011 0.000 2.207 515 K HA 0.820 5.140 4.320 0.001 0.000 0.255 515 K C -1.405 175.195 176.600 0.001 0.000 0.941 515 K CA -0.610 55.681 56.287 0.007 0.000 0.825 515 K CB 2.001 34.509 32.500 0.013 0.000 1.119 515 K HN 0.540 nan 8.250 nan 0.000 0.430 516 V N 1.660 121.572 119.914 -0.003 0.000 2.349 516 V HA 0.716 4.837 4.120 0.001 0.000 0.284 516 V C -0.076 176.014 176.094 -0.006 0.000 1.014 516 V CA -0.856 61.440 62.300 -0.007 0.000 0.826 516 V CB 0.737 32.552 31.823 -0.012 0.000 1.009 516 V HN 0.954 nan 8.190 nan 0.000 0.431 517 V N 3.642 123.553 119.914 -0.005 0.000 2.769 517 V HA 0.850 4.970 4.120 0.001 0.000 0.312 517 V C -0.297 175.793 176.094 -0.006 0.000 1.061 517 V CA -1.226 61.071 62.300 -0.004 0.000 0.931 517 V CB 2.076 33.899 31.823 -0.000 0.000 1.010 517 V HN 0.728 nan 8.190 nan 0.000 0.433 518 Q N 1.961 121.758 119.800 -0.005 0.000 2.340 518 Q HA 0.700 5.040 4.340 0.001 0.000 0.249 518 Q C 0.063 176.060 176.000 -0.005 0.000 0.957 518 Q CA 0.968 56.767 55.803 -0.006 0.000 0.882 518 Q CB 1.294 30.029 28.738 -0.006 0.000 1.235 518 Q HN 1.494 nan 8.270 nan 0.000 0.439 519 I N 0.000 120.566 120.570 -0.006 0.000 2.984 519 I HA 0.000 4.170 4.170 0.001 0.000 0.288 519 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 519 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 519 I HN 0.000 nan 8.210 nan 0.000 0.494