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 1gz7_1_B DATA FIRST_RESID 1 DATA SEQUENCE APTATLANGD TITGLNAIVN EKFLGIPFAE PPVGTLRFKP PVPYSASLNG DATA SEQUENCE QQFTSYGPSc MQMNPMGSFE DTLPKNALDL VLQSKIFQVV LPNDEDcLTI DATA SEQUENCE NVIRPPGTRA SAGLPVMLWI FGGGFELGGS SLFPGDQMVA KSVLMGKPVI DATA SEQUENCE HVSMNYRVAS WGFLAGPDIQ NEGSGNAGLH DQRLAMQWVA DNIAGFGGDP DATA SEQUENCE SKVTIYGESA GSMSTFVHLV WNDGDNTYNG KPLFRAAIMQ SGCMVPSDPV DATA SEQUENCE DGTYGTEIYN QVVASAGcGS ASDKLAcLRG LSQDTLYQAT SDTPGVLAYP DATA SEQUENCE SLRLSYLPRP DGTFITDDMY ALVRDGKYAH VPVIIGDQND EGTLFGLSSL DATA SEQUENCE NVTTDAQARA YFKQSFIHAS DAEIDTLMAA YTSDITQGSP FDTGIFNAIT DATA SEQUENCE PQFKRISALL GDLAFTLARR YFLNYYQGGT KYSFLSKQLS GLPVLGTFHG DATA SEQUENCE NDIIWQDYLV GSGSVIYNNA FIAFANDLDP NKAGLWTNWP TYTSSSQSGN DATA SEQUENCE NLMQINGLGL YTGKDNFRPD AYSALFSNPP SFFV 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 1 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 2 P HA 0.377 nan 4.420 nan 0.000 0.266 2 P C -0.062 177.357 177.300 0.199 0.000 1.195 2 P CA 0.654 63.789 63.100 0.058 0.000 0.768 2 P CB 0.767 32.431 31.700 -0.060 0.000 0.838 3 T N -0.778 113.972 114.554 0.327 0.000 2.896 3 T HA 0.781 5.130 4.350 -0.001 0.000 0.297 3 T C -1.177 173.614 174.700 0.151 0.000 1.108 3 T CA -0.790 61.504 62.100 0.323 0.000 1.004 3 T CB 1.934 70.888 68.868 0.143 0.000 1.159 3 T HN 0.590 nan 8.240 nan 0.000 0.499 4 A N 1.237 124.004 122.820 -0.088 0.000 2.572 4 A HA 0.771 5.090 4.320 -0.001 0.000 0.295 4 A C -0.430 176.917 177.584 -0.394 0.000 1.072 4 A CA -0.910 50.823 52.037 -0.506 0.000 0.691 4 A CB 1.676 19.801 19.000 -1.459 0.000 1.291 4 A HN 0.915 nan 8.150 nan 0.000 0.404 5 T N 2.429 116.761 114.554 -0.370 0.000 2.779 5 T HA 0.561 4.910 4.350 -0.001 0.000 0.280 5 T C 0.097 174.643 174.700 -0.256 0.000 0.987 5 T CA -0.207 61.760 62.100 -0.222 0.000 0.966 5 T CB 0.480 69.268 68.868 -0.133 0.000 0.933 5 T HN 0.474 nan 8.240 nan 0.000 0.442 6 L N 1.755 122.880 121.223 -0.162 0.000 2.468 6 L HA 0.454 4.794 4.340 -0.001 0.000 0.254 6 L C 2.081 178.886 176.870 -0.108 0.000 1.171 6 L CA -0.910 53.851 54.840 -0.132 0.000 0.809 6 L CB 0.138 42.180 42.059 -0.028 0.000 1.155 6 L HN 0.758 nan 8.230 nan 0.000 0.473 7 A N 1.495 124.236 122.820 -0.131 0.000 1.917 7 A HA -0.234 4.086 4.320 -0.001 0.000 0.219 7 A C 1.631 179.184 177.584 -0.053 0.000 1.182 7 A CA 2.256 54.234 52.037 -0.099 0.000 0.633 7 A CB -0.945 17.982 19.000 -0.121 0.000 0.819 7 A HN 0.954 nan 8.150 nan 0.000 0.448 8 N N -0.829 117.854 118.700 -0.029 0.000 2.501 8 N HA 0.246 4.985 4.740 -0.001 0.000 0.195 8 N C 0.971 176.482 175.510 0.003 0.000 1.213 8 N CA 1.266 54.316 53.050 -0.000 0.000 0.864 8 N CB -0.476 38.028 38.487 0.030 0.000 0.999 8 N HN 0.926 nan 8.380 nan 0.000 0.454 9 G N -0.666 108.126 108.800 -0.013 0.000 2.199 9 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.254 9 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.254 9 G C -0.559 174.344 174.900 0.004 0.000 0.982 9 G CA 0.166 45.260 45.100 -0.010 0.000 0.632 9 G HN 0.476 nan 8.290 nan 0.000 0.529 10 D N 1.222 121.637 120.400 0.025 0.000 2.443 10 D HA 0.431 5.070 4.640 -0.001 0.000 0.239 10 D C 0.391 176.713 176.300 0.036 0.000 1.136 10 D CA 0.923 54.957 54.000 0.057 0.000 0.879 10 D CB 0.950 41.816 40.800 0.110 0.000 1.195 10 D HN 0.104 nan 8.370 nan 0.000 0.443 11 T N 2.505 117.092 114.554 0.055 0.000 2.770 11 T HA 0.543 4.893 4.350 -0.001 0.000 0.283 11 T C 0.375 175.144 174.700 0.115 0.000 0.988 11 T CA -0.653 61.473 62.100 0.044 0.000 0.957 11 T CB 0.448 69.336 68.868 0.033 0.000 0.930 11 T HN 0.279 nan 8.240 nan 0.000 0.443 12 I N 0.145 120.804 120.570 0.148 0.000 2.957 12 I HA 0.881 5.050 4.170 -0.001 0.000 0.310 12 I C -0.330 176.001 176.117 0.356 0.000 1.063 12 I CA -0.856 60.632 61.300 0.314 0.000 1.033 12 I CB 2.512 40.822 38.000 0.517 0.000 1.230 12 I HN 0.472 nan 8.210 nan 0.000 0.447 13 T N 1.904 116.685 114.554 0.377 0.000 2.863 13 T HA 0.749 5.099 4.350 -0.001 0.000 0.285 13 T C -0.082 174.744 174.700 0.209 0.000 1.009 13 T CA -0.118 62.152 62.100 0.282 0.000 0.989 13 T CB 1.356 70.287 68.868 0.106 0.000 1.004 13 T HN 1.040 nan 8.240 nan 0.000 0.455 14 G N 2.485 111.144 108.800 -0.234 0.000 3.008 14 G HA2 0.661 4.620 3.960 -0.001 0.000 0.181 14 G HA3 0.661 4.620 3.960 -0.001 0.000 0.181 14 G C -1.209 173.446 174.900 -0.409 0.000 1.309 14 G CA -0.702 43.980 45.100 -0.697 0.000 1.009 14 G HN 0.767 nan 8.290 nan 0.000 0.584 15 L N -0.088 120.884 121.223 -0.418 0.000 2.342 15 L HA 0.592 4.932 4.340 -0.001 0.000 0.271 15 L C -0.753 176.004 176.870 -0.188 0.000 1.008 15 L CA -0.987 53.720 54.840 -0.222 0.000 0.818 15 L CB 2.021 43.987 42.059 -0.154 0.000 1.296 15 L HN 0.424 nan 8.230 nan 0.000 0.427 16 N N 3.393 122.026 118.700 -0.113 0.000 2.589 16 N HA 0.356 5.096 4.740 -0.001 0.000 0.232 16 N C -0.119 175.362 175.510 -0.048 0.000 1.015 16 N CA 0.154 53.162 53.050 -0.070 0.000 0.931 16 N CB 1.496 39.955 38.487 -0.047 0.000 1.150 16 N HN 0.765 nan 8.380 nan 0.000 0.512 17 A N 3.587 126.383 122.820 -0.040 0.000 2.327 17 A HA 0.234 4.553 4.320 -0.001 0.000 0.228 17 A C 1.276 178.853 177.584 -0.012 0.000 1.275 17 A CA -0.152 51.871 52.037 -0.024 0.000 0.875 17 A CB -0.573 18.416 19.000 -0.019 0.000 0.925 17 A HN 0.729 nan 8.150 nan 0.000 0.493 18 I N -2.482 118.082 120.570 -0.010 0.000 4.608 18 I HA -0.415 3.754 4.170 -0.001 0.000 0.051 18 I C 1.972 178.091 176.117 0.003 0.000 0.619 18 I CA 2.273 63.571 61.300 -0.003 0.000 0.844 18 I CB -1.319 36.680 38.000 -0.003 0.000 0.772 18 I HN 0.432 nan 8.210 nan 0.000 0.161 19 V N -0.105 119.811 119.914 0.003 0.000 2.970 19 V HA 0.117 4.237 4.120 -0.001 0.000 0.260 19 V C 0.760 176.862 176.094 0.012 0.000 1.100 19 V CA 1.849 64.153 62.300 0.006 0.000 1.122 19 V CB -1.302 30.523 31.823 0.003 0.000 0.721 19 V HN 0.864 nan 8.190 nan 0.000 0.483 20 N N -1.092 117.616 118.700 0.013 0.000 3.261 20 N HA 0.305 5.045 4.740 -0.001 0.000 0.248 20 N C -1.624 173.898 175.510 0.020 0.000 1.498 20 N CA -0.887 52.179 53.050 0.027 0.000 0.884 20 N CB 1.470 39.976 38.487 0.031 0.000 1.428 20 N HN 0.271 nan 8.380 nan 0.000 0.517 21 E N 0.091 120.319 120.200 0.046 0.000 2.212 21 E HA 0.454 4.804 4.350 -0.001 0.000 0.268 21 E C -1.226 175.390 176.600 0.026 0.000 0.902 21 E CA -0.690 55.718 56.400 0.014 0.000 0.779 21 E CB 2.407 32.154 29.700 0.077 0.000 1.172 21 E HN 0.310 nan 8.360 nan 0.000 0.409 22 K N 1.950 122.276 120.400 -0.123 0.000 2.422 22 K HA 0.491 4.810 4.320 -0.001 0.000 0.251 22 K C -1.317 175.128 176.600 -0.259 0.000 0.933 22 K CA -0.737 55.506 56.287 -0.072 0.000 0.798 22 K CB 1.630 34.076 32.500 -0.090 0.000 1.238 22 K HN 0.308 nan 8.250 nan 0.000 0.428 23 F N 2.993 122.984 119.950 0.069 0.000 2.513 23 F HA 0.396 4.922 4.527 -0.001 0.000 0.358 23 F C -0.503 175.293 175.800 -0.006 0.000 1.118 23 F CA -0.697 57.384 58.000 0.135 0.000 1.037 23 F CB 0.836 40.016 39.000 0.300 0.000 1.276 23 F HN 0.094 nan 8.300 nan 0.000 0.446 24 L N 1.927 123.203 121.223 0.088 0.000 2.334 24 L HA 0.780 5.120 4.340 -0.001 0.000 0.273 24 L C 0.838 177.753 176.870 0.075 0.000 1.013 24 L CA -1.133 53.650 54.840 -0.095 0.000 0.816 24 L CB 1.859 43.671 42.059 -0.412 0.000 1.278 24 L HN 0.785 nan 8.230 nan 0.000 0.431 25 G N 2.632 111.440 108.800 0.013 0.000 2.225 25 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.264 25 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.264 25 G C -0.193 174.755 174.900 0.079 0.000 1.060 25 G CA -0.340 44.815 45.100 0.091 0.000 0.833 25 G HN 0.461 nan 8.290 nan 0.000 0.498 26 I N 2.153 122.600 120.570 -0.205 0.000 2.352 26 I HA 0.244 4.413 4.170 -0.001 0.000 0.290 26 I C -1.436 174.468 176.117 -0.355 0.000 1.036 26 I CA -2.222 58.770 61.300 -0.513 0.000 1.336 26 I CB 1.123 38.719 38.000 -0.674 0.000 1.407 26 I HN -0.021 nan 8.210 nan 0.000 0.497 27 P HA 0.021 nan 4.420 nan 0.000 0.276 27 P C -0.249 176.821 177.300 -0.384 0.000 1.230 27 P CA 0.062 62.884 63.100 -0.463 0.000 0.776 27 P CB 0.574 31.785 31.700 -0.814 0.000 0.888 28 F N 0.949 120.669 119.950 -0.385 0.000 2.746 28 F HA 0.726 5.252 4.527 -0.001 0.000 0.320 28 F C -0.049 175.764 175.800 0.021 0.000 1.097 28 F CA -0.702 57.135 58.000 -0.271 0.000 1.195 28 F CB 0.244 38.899 39.000 -0.575 0.000 1.056 28 F HN 0.366 nan 8.300 nan 0.000 0.562 29 A N 0.241 122.840 122.820 -0.368 0.000 2.609 29 A HA 0.577 4.897 4.320 -0.001 0.000 0.291 29 A C -1.045 176.542 177.584 0.005 0.000 1.096 29 A CA -0.888 51.054 52.037 -0.157 0.000 0.684 29 A CB 0.924 19.686 19.000 -0.397 0.000 1.282 29 A HN 0.250 nan 8.150 nan 0.000 0.412 30 E N 0.937 121.205 120.200 0.113 0.000 2.366 30 E HA 0.330 4.679 4.350 -0.001 0.000 0.266 30 E C -2.351 174.259 176.600 0.017 0.000 1.051 30 E CA -1.508 54.983 56.400 0.152 0.000 0.884 30 E CB 0.313 30.065 29.700 0.087 0.000 1.006 30 E HN 0.282 nan 8.360 nan 0.000 0.417 31 P HA -0.045 nan 4.420 nan 0.000 0.258 31 P C -2.267 175.010 177.300 -0.037 0.000 1.172 31 P CA -0.529 62.551 63.100 -0.034 0.000 0.762 31 P CB 0.014 31.708 31.700 -0.010 0.000 0.764 32 P HA 0.007 nan 4.420 nan 0.000 0.225 32 P C -0.228 177.037 177.300 -0.059 0.000 1.768 32 P CA 0.106 63.174 63.100 -0.054 0.000 0.943 32 P CB -0.114 31.554 31.700 -0.054 0.000 1.936 33 V N -2.514 117.373 119.914 -0.045 0.000 3.096 33 V HA 0.852 4.971 4.120 -0.001 0.000 0.319 33 V C 1.170 177.241 176.094 -0.039 0.000 1.082 33 V CA 0.150 62.426 62.300 -0.041 0.000 1.022 33 V CB 0.603 32.411 31.823 -0.024 0.000 1.103 33 V HN 0.520 nan 8.190 nan 0.000 0.455 34 G N 1.430 110.211 108.800 -0.031 0.000 2.685 34 G HA2 -0.442 3.517 3.960 -0.001 0.000 0.329 34 G HA3 -0.442 3.517 3.960 -0.001 0.000 0.329 34 G C 1.123 176.010 174.900 -0.022 0.000 1.271 34 G CA 1.615 46.706 45.100 -0.016 0.000 1.003 34 G HN 1.753 nan 8.290 nan 0.000 0.549 35 T N 0.632 115.187 114.554 0.002 0.000 2.869 35 T HA 0.037 4.387 4.350 -0.001 0.000 0.270 35 T C 2.237 176.942 174.700 0.008 0.000 1.082 35 T CA 1.903 64.013 62.100 0.017 0.000 1.123 35 T CB -0.287 68.594 68.868 0.022 0.000 0.856 35 T HN 0.386 nan 8.240 nan 0.000 0.499 36 L N 0.324 121.536 121.223 -0.019 0.000 2.592 36 L HA 0.270 4.610 4.340 -0.001 0.000 0.227 36 L C 1.173 177.997 176.870 -0.077 0.000 1.127 36 L CA -0.187 54.637 54.840 -0.027 0.000 0.884 36 L CB -0.035 42.011 42.059 -0.022 0.000 1.065 36 L HN -0.005 nan 8.230 nan 0.000 0.457 37 R N 0.079 120.476 120.500 -0.172 0.000 2.623 37 R HA 0.033 4.372 4.340 -0.001 0.000 0.271 37 R C 0.225 176.274 176.300 -0.419 0.000 1.043 37 R CA 0.184 55.994 56.100 -0.483 0.000 1.083 37 R CB 0.212 29.988 30.300 -0.873 0.000 0.974 37 R HN 0.050 nan 8.270 nan 0.000 0.436 38 F N -1.480 118.504 119.950 0.055 0.000 2.748 38 F HA -0.335 4.192 4.527 -0.001 0.000 0.370 38 F C 0.159 175.954 175.800 -0.009 0.000 0.620 38 F CA 0.968 58.982 58.000 0.023 0.000 1.233 38 F CB -1.443 37.572 39.000 0.024 0.000 1.708 38 F HN 0.493 nan 8.300 nan 0.000 0.298 39 K N 1.756 122.208 120.400 0.088 0.000 2.156 39 K HA 0.470 4.789 4.320 -0.001 0.000 0.250 39 K C -2.273 174.297 176.600 -0.049 0.000 0.955 39 K CA -1.916 54.386 56.287 0.025 0.000 0.855 39 K CB 1.375 33.887 32.500 0.019 0.000 1.101 39 K HN -0.258 nan 8.250 nan 0.000 0.434 40 P HA 0.003 nan 4.420 nan 0.000 0.268 40 P C -2.498 174.760 177.300 -0.069 0.000 1.208 40 P CA -0.838 62.124 63.100 -0.229 0.000 0.777 40 P CB -0.423 30.957 31.700 -0.533 0.000 0.875 41 P HA 0.052 nan 4.420 nan 0.000 0.272 41 P C -0.619 176.704 177.300 0.040 0.000 1.223 41 P CA 0.118 63.230 63.100 0.020 0.000 0.784 41 P CB 0.531 32.267 31.700 0.060 0.000 0.923 42 V N 4.382 124.319 119.914 0.038 0.000 2.398 42 V HA 0.272 4.391 4.120 -0.001 0.000 0.286 42 V C -1.887 174.268 176.094 0.102 0.000 1.026 42 V CA -2.134 60.203 62.300 0.063 0.000 0.868 42 V CB 1.268 33.116 31.823 0.043 0.000 0.982 42 V HN 0.594 nan 8.190 nan 0.000 0.443 43 P HA -0.040 nan 4.420 nan 0.000 0.266 43 P C -0.955 176.471 177.300 0.210 0.000 1.195 43 P CA -0.035 63.189 63.100 0.207 0.000 0.768 43 P CB 0.431 32.255 31.700 0.207 0.000 0.838 44 Y N 2.506 122.882 120.300 0.127 0.000 2.480 44 Y HA 0.049 4.598 4.550 -0.001 0.000 0.341 44 Y C 1.679 177.656 175.900 0.129 0.000 1.031 44 Y CA 0.685 58.848 58.100 0.105 0.000 1.295 44 Y CB 0.479 39.005 38.460 0.110 0.000 1.162 44 Y HN 0.384 nan 8.280 nan 0.000 0.523 45 S N 3.484 119.085 115.700 -0.165 0.000 2.492 45 S HA 0.332 4.802 4.470 -0.001 0.000 0.218 45 S C 0.949 175.467 174.600 -0.137 0.000 1.016 45 S CA 0.060 58.209 58.200 -0.084 0.000 0.916 45 S CB -0.184 62.978 63.200 -0.065 0.000 0.791 45 S HN 0.708 nan 8.310 nan 0.000 0.513 46 A N 2.075 124.656 122.820 -0.398 0.000 2.483 46 A HA 0.530 4.849 4.320 -0.001 0.000 0.238 46 A C 0.475 178.086 177.584 0.044 0.000 1.070 46 A CA -0.050 51.855 52.037 -0.221 0.000 0.770 46 A CB 0.028 18.819 19.000 -0.347 0.000 1.008 46 A HN 0.435 nan 8.150 nan 0.000 0.497 47 S N 0.578 116.330 115.700 0.087 0.000 2.548 47 S HA 0.381 4.851 4.470 -0.001 0.000 0.277 47 S C 0.611 175.343 174.600 0.221 0.000 1.315 47 S CA -0.535 57.753 58.200 0.146 0.000 1.050 47 S CB -0.062 63.196 63.200 0.096 0.000 0.918 47 S HN 0.539 nan 8.310 nan 0.000 0.497 48 L N 3.754 125.135 121.223 0.264 0.000 2.693 48 L HA 0.274 4.614 4.340 -0.001 0.000 0.235 48 L C 1.199 178.228 176.870 0.266 0.000 1.127 48 L CA -0.293 54.746 54.840 0.330 0.000 0.914 48 L CB -0.352 41.965 42.059 0.430 0.000 1.193 48 L HN 0.665 nan 8.230 nan 0.000 0.502 49 N N 1.732 120.541 118.700 0.182 0.000 2.301 49 N HA -0.093 4.646 4.740 -0.001 0.000 0.267 49 N C 1.200 176.780 175.510 0.115 0.000 1.304 49 N CA 1.602 54.732 53.050 0.134 0.000 0.851 49 N CB 0.833 39.374 38.487 0.091 0.000 1.070 49 N HN 0.423 nan 8.380 nan 0.000 0.483 50 G N 2.551 111.416 108.800 0.110 0.000 2.241 50 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.244 50 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.244 50 G C 0.107 175.034 174.900 0.046 0.000 0.998 50 G CA 0.149 45.292 45.100 0.072 0.000 0.621 50 G HN 0.666 nan 8.290 nan 0.000 0.519 51 Q N 0.439 120.274 119.800 0.057 0.000 2.417 51 Q HA 0.526 4.865 4.340 -0.001 0.000 0.241 51 Q C 0.225 176.079 176.000 -0.242 0.000 1.008 51 Q CA 0.192 55.925 55.803 -0.115 0.000 0.901 51 Q CB 0.500 29.141 28.738 -0.162 0.000 1.259 51 Q HN 0.563 nan 8.270 nan 0.000 0.489 52 Q N 0.905 120.430 119.800 -0.458 0.000 2.274 52 Q HA 0.434 4.773 4.340 -0.001 0.000 0.260 52 Q C -1.267 174.293 176.000 -0.733 0.000 0.974 52 Q CA -0.350 55.227 55.803 -0.375 0.000 0.876 52 Q CB 1.229 29.850 28.738 -0.194 0.000 1.297 52 Q HN 0.446 nan 8.270 nan 0.000 0.446 53 F N 0.853 120.835 119.950 0.053 0.000 2.686 53 F HA 0.200 4.726 4.527 -0.001 0.000 0.365 53 F C 0.613 176.385 175.800 -0.047 0.000 1.196 53 F CA -0.555 57.468 58.000 0.038 0.000 1.198 53 F CB 1.344 40.430 39.000 0.144 0.000 1.454 53 F HN 0.510 nan 8.300 nan 0.000 0.539 54 T N -2.942 111.616 114.554 0.006 0.000 3.085 54 T HA 0.323 4.673 4.350 -0.001 0.000 0.264 54 T C 0.224 174.887 174.700 -0.062 0.000 1.019 54 T CA 0.008 62.075 62.100 -0.053 0.000 0.910 54 T CB -0.009 68.817 68.868 -0.070 0.000 1.059 54 T HN 0.330 nan 8.240 nan 0.000 0.542 55 S N -0.022 115.651 115.700 -0.044 0.000 2.533 55 S HA 0.602 5.071 4.470 -0.001 0.000 0.271 55 S C -1.126 173.462 174.600 -0.020 0.000 1.143 55 S CA -1.071 57.107 58.200 -0.036 0.000 0.891 55 S CB 0.601 63.808 63.200 0.012 0.000 1.105 55 S HN 0.184 nan 8.310 nan 0.000 0.468 56 Y N 1.731 122.042 120.300 0.018 0.000 2.702 56 Y HA 0.407 4.956 4.550 -0.001 0.000 0.336 56 Y C 1.632 177.531 175.900 -0.002 0.000 1.235 56 Y CA 1.489 59.595 58.100 0.010 0.000 1.492 56 Y CB 0.329 38.779 38.460 -0.018 0.000 1.308 56 Y HN 1.050 nan 8.280 nan 0.000 0.589 57 G N 3.132 112.025 108.800 0.155 0.000 2.557 57 G HA2 0.441 4.401 3.960 -0.001 0.000 0.292 57 G HA3 0.441 4.401 3.960 -0.001 0.000 0.292 57 G C -2.533 172.387 174.900 0.033 0.000 1.237 57 G CA -1.425 43.717 45.100 0.068 0.000 0.978 57 G HN 0.453 nan 8.290 nan 0.000 0.498 58 P HA 0.196 nan 4.420 nan 0.000 0.272 58 P C -0.125 177.127 177.300 -0.080 0.000 1.230 58 P CA -0.202 62.863 63.100 -0.059 0.000 0.788 58 P CB 1.154 32.808 31.700 -0.077 0.000 0.949 59 S N 0.149 115.775 115.700 -0.122 0.000 2.645 59 S HA 0.236 4.706 4.470 -0.001 0.000 0.266 59 S C 0.518 175.022 174.600 -0.159 0.000 1.258 59 S CA -0.553 57.556 58.200 -0.151 0.000 0.990 59 S CB 0.236 63.308 63.200 -0.213 0.000 0.967 59 S HN 0.523 nan 8.310 nan 0.000 0.556 60 c N 2.466 120.975 118.600 -0.151 0.000 2.639 60 c HA 0.267 4.836 4.570 -0.001 0.000 0.360 60 c C 0.979 174.887 174.090 -0.303 0.000 1.351 60 c CA -0.827 55.383 56.329 -0.197 0.000 2.408 60 c CB -0.549 41.900 42.510 -0.102 0.000 2.517 60 c HN 0.674 nan 8.230 nan 0.000 0.696 61 M N 2.496 121.752 119.600 -0.572 0.000 2.255 61 M HA 0.018 4.497 4.480 -0.001 0.000 0.356 61 M C 0.185 176.231 176.300 -0.423 0.000 1.338 61 M CA 1.245 56.071 55.300 -0.789 0.000 0.962 61 M CB -0.375 31.005 32.600 -2.033 0.000 1.877 61 M HN 0.623 nan 8.290 nan 0.000 0.463 62 Q N 3.406 123.113 119.800 -0.155 0.000 2.271 62 Q HA 0.495 4.834 4.340 -0.001 0.000 0.258 62 Q C -0.535 175.610 176.000 0.241 0.000 0.936 62 Q CA -0.274 55.559 55.803 0.051 0.000 0.909 62 Q CB 2.528 31.275 28.738 0.015 0.000 1.253 62 Q HN 0.715 nan 8.270 nan 0.000 0.440 63 M N 3.061 122.821 119.600 0.268 0.000 2.209 63 M HA 0.210 4.689 4.480 -0.001 0.000 0.355 63 M C -0.108 176.310 176.300 0.197 0.000 1.171 63 M CA -0.482 54.978 55.300 0.266 0.000 1.069 63 M CB 0.898 33.650 32.600 0.253 0.000 1.622 63 M HN 0.492 nan 8.290 nan 0.000 0.459 64 N N 5.474 124.277 118.700 0.171 0.000 2.447 64 N HA 0.085 4.824 4.740 -0.001 0.000 0.263 64 N C -2.129 173.438 175.510 0.096 0.000 1.226 64 N CA -0.949 52.175 53.050 0.123 0.000 0.906 64 N CB 1.153 39.706 38.487 0.111 0.000 1.060 64 N HN 0.446 nan 8.380 nan 0.000 0.468 65 P HA 0.007 nan 4.420 nan 0.000 0.221 65 P C 0.090 177.387 177.300 -0.005 0.000 1.150 65 P CA 0.879 63.992 63.100 0.022 0.000 0.800 65 P CB 0.064 31.749 31.700 -0.026 0.000 0.787 66 M N -2.109 117.487 119.600 -0.006 0.000 2.353 66 M HA -0.131 4.348 4.480 -0.001 0.000 0.202 66 M C 0.393 176.668 176.300 -0.042 0.000 0.434 66 M CA 0.379 55.676 55.300 -0.005 0.000 0.477 66 M CB -2.255 30.363 32.600 0.030 0.000 1.592 66 M HN 0.083 nan 8.290 nan 0.000 0.895 67 G N 0.088 108.814 108.800 -0.123 0.000 2.667 67 G HA2 0.843 4.802 3.960 -0.001 0.000 0.310 67 G HA3 0.843 4.802 3.960 -0.001 0.000 0.310 67 G C -0.148 174.635 174.900 -0.196 0.000 1.259 67 G CA 0.084 45.059 45.100 -0.210 0.000 1.019 67 G HN 0.644 nan 8.290 nan 0.000 0.496 68 S N -0.905 114.695 115.700 -0.167 0.000 2.488 68 S HA 0.302 4.771 4.470 -0.001 0.000 0.151 68 S C 0.138 174.822 174.600 0.140 0.000 1.401 68 S CA -0.694 57.484 58.200 -0.038 0.000 1.221 68 S CB -0.373 62.834 63.200 0.012 0.000 1.407 68 S HN 0.473 nan 8.310 nan 0.000 0.406 69 F N 2.052 122.002 119.950 -0.001 0.000 2.293 69 F HA -0.003 4.524 4.527 -0.001 0.000 0.297 69 F C 2.612 178.392 175.800 -0.034 0.000 1.089 69 F CA 0.325 58.312 58.000 -0.022 0.000 1.377 69 F CB 0.167 39.155 39.000 -0.020 0.000 1.051 69 F HN 0.522 nan 8.300 nan 0.000 0.511 70 E N 0.011 120.306 120.200 0.160 0.000 2.516 70 E HA -0.153 4.196 4.350 -0.001 0.000 0.199 70 E C 0.233 176.859 176.600 0.043 0.000 1.069 70 E CA 0.876 57.320 56.400 0.074 0.000 0.876 70 E CB -0.498 29.228 29.700 0.043 0.000 0.843 70 E HN 0.449 nan 8.360 nan 0.000 0.530 71 D N 0.499 120.930 120.400 0.051 0.000 2.441 71 D HA 0.022 4.662 4.640 -0.001 0.000 0.210 71 D C 0.913 177.217 176.300 0.008 0.000 1.102 71 D CA 0.994 55.008 54.000 0.023 0.000 0.840 71 D CB 0.938 41.750 40.800 0.020 0.000 0.990 71 D HN 0.366 nan 8.370 nan 0.000 0.505 72 T N -2.342 112.220 114.554 0.013 0.000 3.058 72 T HA 0.317 4.666 4.350 -0.001 0.000 0.278 72 T C 0.544 175.195 174.700 -0.081 0.000 0.974 72 T CA -0.212 61.864 62.100 -0.039 0.000 0.893 72 T CB 0.444 69.289 68.868 -0.037 0.000 1.138 72 T HN -0.119 nan 8.240 nan 0.000 0.529 73 L N 2.863 124.050 121.223 -0.061 0.000 2.346 73 L HA 0.622 4.961 4.340 -0.001 0.000 0.274 73 L C -2.368 174.463 176.870 -0.066 0.000 1.007 73 L CA -2.572 52.211 54.840 -0.096 0.000 0.818 73 L CB 1.912 43.886 42.059 -0.141 0.000 1.284 73 L HN -0.026 nan 8.230 nan 0.000 0.424 74 P HA 0.094 nan 4.420 nan 0.000 0.275 74 P C -0.012 177.265 177.300 -0.037 0.000 1.228 74 P CA -0.525 62.551 63.100 -0.040 0.000 0.786 74 P CB 1.447 33.128 31.700 -0.031 0.000 0.927 75 K N 2.872 123.258 120.400 -0.023 0.000 2.127 75 K HA -0.280 4.039 4.320 -0.001 0.000 0.212 75 K C 1.865 178.454 176.600 -0.018 0.000 1.050 75 K CA 1.946 58.222 56.287 -0.018 0.000 0.929 75 K CB -0.807 31.687 32.500 -0.010 0.000 0.715 75 K HN 0.423 nan 8.250 nan 0.000 0.457 76 N N -0.071 118.623 118.700 -0.011 0.000 2.005 76 N HA -0.201 4.539 4.740 -0.001 0.000 0.199 76 N C 1.581 177.087 175.510 -0.007 0.000 1.054 76 N CA 2.338 55.390 53.050 0.004 0.000 0.864 76 N CB -0.599 37.895 38.487 0.013 0.000 1.063 76 N HN 0.301 nan 8.380 nan 0.000 0.428 77 A N 0.920 123.713 122.820 -0.044 0.000 1.902 77 A HA -0.100 4.219 4.320 -0.001 0.000 0.217 77 A C 2.338 179.813 177.584 -0.182 0.000 1.181 77 A CA 1.283 53.246 52.037 -0.123 0.000 0.623 77 A CB -0.872 18.025 19.000 -0.172 0.000 0.818 77 A HN 0.409 nan 8.150 nan 0.000 0.443 78 L N 0.316 121.464 121.223 -0.125 0.000 2.012 78 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 78 L C 1.656 178.489 176.870 -0.063 0.000 1.073 78 L CA 2.628 57.411 54.840 -0.096 0.000 0.748 78 L CB -0.689 41.345 42.059 -0.042 0.000 0.891 78 L HN 0.369 nan 8.230 nan 0.000 0.431 79 D N -0.510 119.866 120.400 -0.040 0.000 2.144 79 D HA -0.194 4.445 4.640 -0.001 0.000 0.199 79 D C 2.347 178.635 176.300 -0.020 0.000 0.984 79 D CA 1.618 55.603 54.000 -0.025 0.000 0.834 79 D CB -0.173 40.620 40.800 -0.011 0.000 0.955 79 D HN 0.401 nan 8.370 nan 0.000 0.465 80 L N 0.833 122.059 121.223 0.005 0.000 2.056 80 L HA -0.135 4.204 4.340 -0.001 0.000 0.207 80 L C 2.678 179.618 176.870 0.115 0.000 1.078 80 L CA 0.774 55.672 54.840 0.097 0.000 0.749 80 L CB -0.420 41.798 42.059 0.265 0.000 0.901 80 L HN 0.021 nan 8.230 nan 0.000 0.433 81 V N -2.711 117.161 119.914 -0.071 0.000 2.379 81 V HA -0.209 3.910 4.120 -0.001 0.000 0.245 81 V C 2.219 178.347 176.094 0.057 0.000 1.044 81 V CA 1.237 63.509 62.300 -0.046 0.000 1.036 81 V CB -0.669 31.000 31.823 -0.256 0.000 0.664 81 V HN 0.319 nan 8.190 nan 0.000 0.453 82 L N 0.136 121.372 121.223 0.021 0.000 2.083 82 L HA -0.185 4.155 4.340 -0.001 0.000 0.209 82 L C 2.973 179.813 176.870 -0.050 0.000 1.083 82 L CA 2.311 57.158 54.840 0.011 0.000 0.752 82 L CB -0.662 41.392 42.059 -0.008 0.000 0.899 82 L HN 0.472 nan 8.230 nan 0.000 0.433 83 Q N 0.155 119.903 119.800 -0.087 0.000 2.167 83 Q HA -0.201 4.138 4.340 -0.001 0.000 0.202 83 Q C 2.292 178.166 176.000 -0.209 0.000 0.970 83 Q CA 1.899 57.572 55.803 -0.217 0.000 0.855 83 Q CB 0.029 28.634 28.738 -0.221 0.000 0.911 83 Q HN 0.553 nan 8.270 nan 0.000 0.438 84 S N -0.175 115.514 115.700 -0.017 0.000 2.447 84 S HA -0.077 4.392 4.470 -0.001 0.000 0.233 84 S C 0.704 175.435 174.600 0.218 0.000 1.006 84 S CA 0.907 59.176 58.200 0.116 0.000 0.957 84 S CB 0.075 63.349 63.200 0.124 0.000 0.773 84 S HN 0.375 nan 8.310 nan 0.000 0.507 85 K N -0.228 120.229 120.400 0.095 0.000 3.407 85 K HA -0.160 4.160 4.320 -0.001 0.000 0.312 85 K C 0.079 176.762 176.600 0.137 0.000 1.302 85 K CA 0.776 57.096 56.287 0.055 0.000 0.931 85 K CB -2.623 29.840 32.500 -0.061 0.000 1.257 85 K HN 0.708 nan 8.250 nan 0.000 0.454 86 I N 0.824 121.505 120.570 0.185 0.000 2.692 86 I HA -0.016 4.153 4.170 -0.001 0.000 0.284 86 I C 1.050 177.225 176.117 0.097 0.000 1.159 86 I CA 0.376 61.711 61.300 0.059 0.000 1.423 86 I CB -0.044 37.830 38.000 -0.210 0.000 1.380 86 I HN 0.333 nan 8.210 nan 0.000 0.580 87 F N 3.695 123.804 119.950 0.266 0.000 3.091 87 F HA -0.273 4.253 4.527 -0.001 0.000 0.288 87 F C 0.316 176.165 175.800 0.082 0.000 0.907 87 F CA 0.151 58.260 58.000 0.182 0.000 1.028 87 F CB -1.448 37.661 39.000 0.183 0.000 1.022 87 F HN 0.595 nan 8.300 nan 0.000 0.665 88 Q N 0.686 120.603 119.800 0.196 0.000 2.330 88 Q HA 0.535 4.874 4.340 -0.001 0.000 0.269 88 Q C -0.100 175.918 176.000 0.030 0.000 1.022 88 Q CA -0.985 54.864 55.803 0.078 0.000 0.796 88 Q CB 2.895 31.644 28.738 0.018 0.000 1.271 88 Q HN 0.238 nan 8.270 nan 0.000 0.450 89 V N 0.688 120.617 119.914 0.025 0.000 2.763 89 V HA 0.234 4.353 4.120 -0.001 0.000 0.306 89 V C -0.045 176.007 176.094 -0.070 0.000 1.059 89 V CA -0.351 61.948 62.300 -0.002 0.000 1.138 89 V CB 0.653 32.488 31.823 0.019 0.000 0.940 89 V HN 0.434 nan 8.190 nan 0.000 0.489 90 V N 6.467 126.311 119.914 -0.117 0.000 2.394 90 V HA 0.538 4.657 4.120 -0.001 0.000 0.282 90 V C 0.197 176.204 176.094 -0.145 0.000 1.031 90 V CA -0.398 61.800 62.300 -0.169 0.000 0.881 90 V CB 1.002 32.669 31.823 -0.260 0.000 0.982 90 V HN 0.839 nan 8.190 nan 0.000 0.451 91 L N 6.214 127.359 121.223 -0.131 0.000 2.354 91 L HA 0.657 4.997 4.340 -0.001 0.000 0.269 91 L C -1.947 174.858 176.870 -0.107 0.000 1.005 91 L CA -1.580 53.191 54.840 -0.114 0.000 0.819 91 L CB 2.314 44.316 42.059 -0.094 0.000 1.311 91 L HN 0.508 nan 8.230 nan 0.000 0.423 92 P HA 0.341 nan 4.420 nan 0.000 0.277 92 P C -1.746 175.482 177.300 -0.120 0.000 1.271 92 P CA -0.448 62.592 63.100 -0.100 0.000 0.795 92 P CB 0.828 32.479 31.700 -0.082 0.000 1.101 93 N N -0.863 117.755 118.700 -0.138 0.000 2.416 93 N HA 0.620 5.360 4.740 -0.001 0.000 0.276 93 N C -1.686 173.715 175.510 -0.183 0.000 1.261 93 N CA -0.749 52.201 53.050 -0.168 0.000 0.790 93 N CB 1.901 40.272 38.487 -0.194 0.000 1.554 93 N HN 0.517 nan 8.380 nan 0.000 0.481 94 D N -1.904 118.372 120.400 -0.207 0.000 2.694 94 D HA 0.214 4.853 4.640 -0.001 0.000 0.260 94 D C -0.402 175.754 176.300 -0.240 0.000 1.250 94 D CA -0.468 53.411 54.000 -0.202 0.000 0.763 94 D CB 1.384 42.102 40.800 -0.135 0.000 1.311 94 D HN 0.563 nan 8.370 nan 0.000 0.420 95 E N -0.154 119.910 120.200 -0.227 0.000 2.204 95 E HA -0.075 4.274 4.350 -0.001 0.000 0.194 95 E C -0.105 176.407 176.600 -0.146 0.000 0.989 95 E CA 0.583 56.850 56.400 -0.222 0.000 0.824 95 E CB 0.138 29.752 29.700 -0.143 0.000 0.756 95 E HN 0.262 nan 8.360 nan 0.000 0.477 96 D N 0.518 120.847 120.400 -0.118 0.000 2.483 96 D HA 0.003 4.643 4.640 -0.001 0.000 0.220 96 D C 0.186 176.418 176.300 -0.113 0.000 1.173 96 D CA -0.253 53.688 54.000 -0.099 0.000 0.964 96 D CB 0.055 40.813 40.800 -0.069 0.000 1.046 96 D HN 0.149 nan 8.370 nan 0.000 0.517 97 c N 2.199 120.723 118.600 -0.127 0.000 3.785 97 c HA 0.368 4.938 4.570 -0.001 0.000 0.312 97 c C 0.900 174.924 174.090 -0.111 0.000 1.566 97 c CA -0.618 55.645 56.329 -0.110 0.000 1.837 97 c CB -1.203 41.241 42.510 -0.109 0.000 2.826 97 c HN 0.424 nan 8.230 nan 0.000 0.667 98 L N 4.241 125.333 121.223 -0.218 0.000 2.415 98 L HA 0.323 4.662 4.340 -0.001 0.000 0.269 98 L C 0.597 177.184 176.870 -0.472 0.000 1.244 98 L CA 0.894 55.482 54.840 -0.421 0.000 1.113 98 L CB -0.677 40.916 42.059 -0.776 0.000 1.352 98 L HN 0.589 nan 8.230 nan 0.000 0.433 99 T N -0.262 114.267 114.554 -0.041 0.000 2.930 99 T HA 0.748 5.098 4.350 -0.001 0.000 0.290 99 T C -0.481 174.342 174.700 0.204 0.000 1.052 99 T CA -0.748 61.376 62.100 0.040 0.000 1.017 99 T CB 2.898 71.754 68.868 -0.019 0.000 1.137 99 T HN 0.264 nan 8.240 nan 0.000 0.511 100 I N 0.784 121.330 120.570 -0.042 0.000 2.828 100 I HA 0.612 4.782 4.170 -0.001 0.000 0.302 100 I C -1.677 174.306 176.117 -0.223 0.000 1.101 100 I CA -1.101 60.070 61.300 -0.214 0.000 1.031 100 I CB 2.151 39.771 38.000 -0.633 0.000 1.231 100 I HN 0.950 nan 8.210 nan 0.000 0.427 101 N N 4.545 123.173 118.700 -0.121 0.000 2.312 101 N HA 0.729 5.468 4.740 -0.001 0.000 0.296 101 N C -1.766 173.713 175.510 -0.053 0.000 1.193 101 N CA -0.691 52.315 53.050 -0.073 0.000 0.773 101 N CB 2.501 40.988 38.487 -0.000 0.000 1.435 101 N HN 0.178 nan 8.380 nan 0.000 0.484 102 V N 1.232 121.146 119.914 0.001 0.000 2.623 102 V HA 0.496 4.616 4.120 -0.001 0.000 0.304 102 V C -0.846 175.366 176.094 0.195 0.000 1.054 102 V CA -0.565 61.754 62.300 0.031 0.000 0.882 102 V CB 1.478 33.162 31.823 -0.233 0.000 1.002 102 V HN 0.589 nan 8.190 nan 0.000 0.424 103 I N 5.645 126.337 120.570 0.203 0.000 2.436 103 I HA 0.689 4.858 4.170 -0.001 0.000 0.289 103 I C -0.144 176.088 176.117 0.193 0.000 1.010 103 I CA -0.593 60.821 61.300 0.191 0.000 1.098 103 I CB 1.940 40.023 38.000 0.139 0.000 1.266 103 I HN 0.758 nan 8.210 nan 0.000 0.434 104 R N 5.126 125.742 120.500 0.194 0.000 2.836 104 R HA 0.717 5.057 4.340 -0.001 0.000 0.269 104 R C -3.192 173.185 176.300 0.128 0.000 1.010 104 R CA -2.091 54.111 56.100 0.171 0.000 0.930 104 R CB 1.485 31.916 30.300 0.218 0.000 1.218 104 R HN 0.096 nan 8.270 nan 0.000 0.473 105 P HA 0.086 nan 4.420 nan 0.000 0.269 105 P C -2.388 174.958 177.300 0.078 0.000 1.209 105 P CA -0.911 62.234 63.100 0.074 0.000 0.776 105 P CB 0.182 31.919 31.700 0.062 0.000 0.876 106 P HA 0.003 nan 4.420 nan 0.000 0.268 106 P C 0.765 178.098 177.300 0.054 0.000 1.204 106 P CA 0.830 63.962 63.100 0.054 0.000 0.768 106 P CB 0.344 32.065 31.700 0.034 0.000 0.842 107 G N 2.005 110.841 108.800 0.061 0.000 2.195 107 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.246 107 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.246 107 G C 0.295 175.234 174.900 0.064 0.000 0.984 107 G CA 0.068 45.201 45.100 0.055 0.000 0.633 107 G HN 0.624 nan 8.290 nan 0.000 0.525 108 T N 3.126 117.729 114.554 0.082 0.000 2.905 108 T HA 0.393 4.742 4.350 -0.001 0.000 0.299 108 T C 0.725 175.473 174.700 0.081 0.000 1.024 108 T CA 0.273 62.424 62.100 0.086 0.000 1.151 108 T CB 0.682 69.619 68.868 0.115 0.000 0.987 108 T HN 0.346 nan 8.240 nan 0.000 0.535 109 R N 1.947 122.481 120.500 0.058 0.000 2.598 109 R HA 0.563 4.903 4.340 -0.001 0.000 0.279 109 R C 1.372 177.692 176.300 0.033 0.000 0.984 109 R CA -0.958 55.167 56.100 0.042 0.000 0.999 109 R CB 0.322 30.640 30.300 0.029 0.000 1.114 109 R HN 0.674 nan 8.270 nan 0.000 0.493 110 A N 1.128 123.955 122.820 0.011 0.000 2.032 110 A HA -0.203 4.117 4.320 -0.001 0.000 0.221 110 A C 1.531 179.115 177.584 0.000 0.000 1.165 110 A CA 2.316 54.347 52.037 -0.010 0.000 0.645 110 A CB -0.436 18.539 19.000 -0.042 0.000 0.807 110 A HN 0.731 nan 8.150 nan 0.000 0.453 111 S N -1.194 114.510 115.700 0.006 0.000 2.575 111 S HA 0.480 4.949 4.470 -0.001 0.000 0.215 111 S C 1.680 176.288 174.600 0.014 0.000 0.966 111 S CA 0.693 58.896 58.200 0.006 0.000 0.911 111 S CB -0.084 63.118 63.200 0.003 0.000 0.780 111 S HN 0.801 nan 8.310 nan 0.000 0.514 112 A N 2.207 125.041 122.820 0.024 0.000 1.948 112 A HA 0.263 4.583 4.320 -0.001 0.000 0.220 112 A C 2.051 179.650 177.584 0.025 0.000 1.177 112 A CA 1.177 53.230 52.037 0.028 0.000 0.636 112 A CB -1.722 17.303 19.000 0.042 0.000 0.815 112 A HN 1.644 nan 8.150 nan 0.000 0.449 113 G N -1.185 107.631 108.800 0.026 0.000 2.323 113 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.292 113 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.292 113 G C 0.017 174.930 174.900 0.022 0.000 1.040 113 G CA 0.476 45.588 45.100 0.021 0.000 0.942 113 G HN 0.553 nan 8.290 nan 0.000 0.506 114 L N -0.304 120.939 121.223 0.032 0.000 2.436 114 L HA 0.349 4.688 4.340 -0.001 0.000 0.265 114 L C -1.496 175.390 176.870 0.027 0.000 1.168 114 L CA -2.089 52.770 54.840 0.032 0.000 0.815 114 L CB 0.545 42.631 42.059 0.046 0.000 1.109 114 L HN -0.039 nan 8.230 nan 0.000 0.462 115 P HA 0.091 nan 4.420 nan 0.000 0.272 115 P C -1.058 176.255 177.300 0.021 0.000 1.230 115 P CA -0.156 62.949 63.100 0.008 0.000 0.788 115 P CB 0.823 32.519 31.700 -0.007 0.000 0.949 116 V N 3.417 123.341 119.914 0.017 0.000 2.540 116 V HA 0.391 4.510 4.120 -0.001 0.000 0.302 116 V C 0.045 176.155 176.094 0.027 0.000 1.035 116 V CA -0.361 61.955 62.300 0.027 0.000 0.873 116 V CB 1.494 33.330 31.823 0.022 0.000 0.992 116 V HN 0.463 nan 8.190 nan 0.000 0.428 117 M N 5.618 125.245 119.600 0.045 0.000 2.047 117 M HA 0.414 4.893 4.480 -0.001 0.000 0.342 117 M C -1.040 175.355 176.300 0.159 0.000 1.058 117 M CA -0.642 54.704 55.300 0.076 0.000 0.991 117 M CB 1.391 33.991 32.600 0.000 0.000 1.474 117 M HN 0.424 nan 8.290 nan 0.000 0.419 118 L N 5.386 126.709 121.223 0.167 0.000 2.268 118 L HA 0.324 4.664 4.340 -0.001 0.000 0.289 118 L C -0.929 176.005 176.870 0.105 0.000 1.064 118 L CA 0.017 54.893 54.840 0.061 0.000 0.824 118 L CB 0.265 42.301 42.059 -0.038 0.000 1.202 118 L HN 0.687 nan 8.230 nan 0.000 0.433 119 W N 7.959 129.124 121.300 -0.226 0.000 2.287 119 W HA 0.389 5.049 4.660 -0.001 0.000 0.313 119 W C -1.210 175.177 176.519 -0.220 0.000 1.267 119 W CA -0.749 56.338 57.345 -0.430 0.000 1.201 119 W CB 0.994 30.219 29.460 -0.392 0.000 1.196 119 W HN 0.393 nan 8.180 nan 0.000 0.536 120 I N 9.814 129.695 120.570 -1.147 0.000 2.390 120 I HA 0.094 4.263 4.170 -0.001 0.000 0.283 120 I C 0.223 175.541 176.117 -1.333 0.000 1.016 120 I CA -0.966 59.783 61.300 -0.918 0.000 1.151 120 I CB 0.340 37.959 38.000 -0.636 0.000 1.293 120 I HN 0.238 nan 8.210 nan 0.000 0.458 121 F N 4.629 124.132 119.950 -0.745 0.000 2.539 121 F HA 0.629 5.155 4.527 -0.001 0.000 0.340 121 F C 0.623 176.370 175.800 -0.088 0.000 1.185 121 F CA -0.657 57.204 58.000 -0.231 0.000 1.333 121 F CB 0.187 39.440 39.000 0.422 0.000 1.152 121 F HN 0.357 nan 8.300 nan 0.000 0.602 122 G N -0.100 108.855 108.800 0.259 0.000 2.530 122 G HA2 0.527 4.486 3.960 -0.001 0.000 0.316 122 G HA3 0.527 4.486 3.960 -0.001 0.000 0.316 122 G C -0.341 174.797 174.900 0.397 0.000 1.298 122 G CA -0.595 44.574 45.100 0.115 0.000 0.948 122 G HN 1.287 nan 8.290 nan 0.000 0.486 123 G N -0.079 108.935 108.800 0.356 0.000 5.252 123 G HA2 0.513 4.472 3.960 -0.001 0.000 0.214 123 G HA3 0.513 4.472 3.960 -0.001 0.000 0.214 123 G C 0.907 176.078 174.900 0.451 0.000 0.817 123 G CA 0.517 45.898 45.100 0.469 0.000 0.715 123 G HN 1.912 nan 8.290 nan 0.000 0.480 124 G N 0.273 109.306 108.800 0.389 0.000 2.212 124 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.267 124 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.267 124 G C 0.811 175.878 174.900 0.279 0.000 1.002 124 G CA 0.571 45.876 45.100 0.341 0.000 0.729 124 G HN 1.303 nan 8.290 nan 0.000 0.517 125 F N -1.962 118.161 119.950 0.287 0.000 3.006 125 F HA -0.226 4.300 4.527 -0.001 0.000 0.289 125 F C 1.349 177.344 175.800 0.325 0.000 0.772 125 F CA 1.789 59.903 58.000 0.190 0.000 1.162 125 F CB -1.782 37.097 39.000 -0.201 0.000 1.382 125 F HN 0.525 nan 8.300 nan 0.000 0.406 126 E N -0.853 119.616 120.200 0.448 0.000 2.603 126 E HA 0.411 4.760 4.350 -0.001 0.000 0.224 126 E C 0.163 176.962 176.600 0.331 0.000 0.896 126 E CA 0.484 57.123 56.400 0.398 0.000 1.224 126 E CB 0.819 30.744 29.700 0.374 0.000 1.206 126 E HN 0.325 nan 8.360 nan 0.000 0.576 127 L N -3.214 118.204 121.223 0.326 0.000 2.801 127 L HA 0.891 5.230 4.340 -0.001 0.000 0.264 127 L C -0.142 176.861 176.870 0.222 0.000 1.086 127 L CA -0.461 54.517 54.840 0.230 0.000 0.920 127 L CB 1.029 43.215 42.059 0.211 0.000 1.529 127 L HN -0.025 nan 8.230 nan 0.000 0.399 128 G N -2.174 106.614 108.800 -0.021 0.000 2.555 128 G HA2 0.562 4.521 3.960 -0.001 0.000 0.686 128 G HA3 0.562 4.521 3.960 -0.001 0.000 0.686 128 G C -0.557 173.710 174.900 -1.056 0.000 1.275 128 G CA 0.066 44.942 45.100 -0.373 0.000 0.871 128 G HN 2.262 nan 8.290 nan 0.000 0.603 129 G N -1.728 106.128 108.800 -1.572 0.000 2.576 129 G HA2 0.755 4.714 3.960 -0.001 0.000 0.290 129 G HA3 0.755 4.714 3.960 -0.001 0.000 0.290 129 G C 0.890 175.271 174.900 -0.864 0.000 1.442 129 G CA 0.806 45.155 45.100 -1.252 0.000 0.792 129 G HN 2.066 nan 8.290 nan 0.000 0.491 130 S N -0.875 114.667 115.700 -0.263 0.000 2.481 130 S HA -0.090 4.380 4.470 -0.001 0.000 0.231 130 S C 2.304 176.829 174.600 -0.125 0.000 0.996 130 S CA 1.692 59.959 58.200 0.112 0.000 0.942 130 S CB -0.248 63.136 63.200 0.307 0.000 0.768 130 S HN 1.349 nan 8.310 nan 0.000 0.520 131 S N 1.382 116.792 115.700 -0.483 0.000 2.428 131 S HA 0.194 4.664 4.470 -0.001 0.000 0.230 131 S C 0.817 175.006 174.600 -0.684 0.000 1.014 131 S CA -0.022 57.547 58.200 -1.051 0.000 0.957 131 S CB -0.666 61.980 63.200 -0.922 0.000 0.784 131 S HN 0.490 nan 8.310 nan 0.000 0.499 132 L N 0.344 121.228 121.223 -0.565 0.000 2.454 132 L HA 0.375 4.714 4.340 -0.001 0.000 0.256 132 L C -0.144 176.424 176.870 -0.503 0.000 1.136 132 L CA -0.973 53.473 54.840 -0.657 0.000 0.804 132 L CB -0.087 41.341 42.059 -1.051 0.000 1.181 132 L HN 0.235 nan 8.230 nan 0.000 0.469 133 F N -0.479 119.393 119.950 -0.130 0.000 2.905 133 F HA -0.133 4.393 4.527 -0.001 0.000 0.291 133 F C -1.992 173.523 175.800 -0.475 0.000 1.002 133 F CA -0.965 56.844 58.000 -0.320 0.000 0.978 133 F CB -2.548 36.334 39.000 -0.198 0.000 1.036 133 F HN 0.270 nan 8.300 nan 0.000 0.820 134 P HA 0.162 nan 4.420 nan 0.000 0.266 134 P C 1.040 178.058 177.300 -0.469 0.000 1.195 134 P CA 0.669 63.581 63.100 -0.314 0.000 0.768 134 P CB 1.104 32.664 31.700 -0.234 0.000 0.838 135 G N 1.844 110.257 108.800 -0.644 0.000 3.042 135 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.212 135 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.212 135 G C 0.733 175.361 174.900 -0.454 0.000 1.166 135 G CA -0.001 44.519 45.100 -0.967 0.000 0.767 135 G HN 0.333 nan 8.290 nan 0.000 0.546 136 D N 0.459 120.689 120.400 -0.283 0.000 2.106 136 D HA -0.203 4.437 4.640 -0.001 0.000 0.191 136 D C 2.199 178.430 176.300 -0.115 0.000 0.997 136 D CA 1.321 55.234 54.000 -0.144 0.000 0.834 136 D CB -0.127 40.616 40.800 -0.095 0.000 0.956 136 D HN 0.426 nan 8.370 nan 0.000 0.448 137 Q N -0.610 119.105 119.800 -0.143 0.000 2.135 137 Q HA -0.212 4.128 4.340 -0.001 0.000 0.204 137 Q C 2.007 177.967 176.000 -0.068 0.000 0.981 137 Q CA 1.188 56.932 55.803 -0.097 0.000 0.856 137 Q CB -0.090 28.576 28.738 -0.119 0.000 0.902 137 Q HN 0.207 nan 8.270 nan 0.000 0.425 138 M N -0.577 118.976 119.600 -0.079 0.000 2.067 138 M HA -0.142 4.337 4.480 -0.001 0.000 0.260 138 M C 1.869 178.173 176.300 0.007 0.000 1.069 138 M CA 1.469 56.760 55.300 -0.015 0.000 1.117 138 M CB -0.272 32.355 32.600 0.044 0.000 1.334 138 M HN 0.128 nan 8.290 nan 0.000 0.407 139 V N 0.555 120.471 119.914 0.003 0.000 2.332 139 V HA -0.271 3.849 4.120 -0.001 0.000 0.248 139 V C 2.591 178.694 176.094 0.015 0.000 1.055 139 V CA 1.891 64.209 62.300 0.029 0.000 1.038 139 V CB -1.837 30.008 31.823 0.037 0.000 0.651 139 V HN 0.653 nan 8.190 nan 0.000 0.450 140 A N 0.227 123.045 122.820 -0.003 0.000 1.908 140 A HA -0.282 4.037 4.320 -0.001 0.000 0.218 140 A C 2.238 179.821 177.584 -0.001 0.000 1.181 140 A CA 2.406 54.442 52.037 -0.002 0.000 0.627 140 A CB -0.502 18.492 19.000 -0.010 0.000 0.818 140 A HN 0.486 nan 8.150 nan 0.000 0.445 141 K N 0.954 121.351 120.400 -0.006 0.000 2.097 141 K HA -0.102 4.217 4.320 -0.001 0.000 0.205 141 K C 2.214 178.812 176.600 -0.002 0.000 1.050 141 K CA 2.021 58.303 56.287 -0.008 0.000 0.938 141 K CB -0.548 31.943 32.500 -0.015 0.000 0.718 141 K HN 0.536 nan 8.250 nan 0.000 0.442 142 S N -0.495 115.210 115.700 0.008 0.000 2.382 142 S HA -0.120 4.350 4.470 -0.001 0.000 0.228 142 S C 2.031 176.638 174.600 0.012 0.000 1.027 142 S CA 1.388 59.597 58.200 0.014 0.000 0.991 142 S CB -0.792 62.424 63.200 0.028 0.000 0.823 142 S HN 0.051 nan 8.310 nan 0.000 0.469 143 V N 1.516 121.439 119.914 0.015 0.000 2.307 143 V HA -0.064 4.055 4.120 -0.001 0.000 0.245 143 V C 2.547 178.644 176.094 0.006 0.000 1.045 143 V CA 1.552 63.861 62.300 0.014 0.000 1.024 143 V CB -0.905 30.928 31.823 0.018 0.000 0.651 143 V HN 0.383 nan 8.190 nan 0.000 0.449 144 L N 0.333 121.557 121.223 0.001 0.000 2.081 144 L HA -0.153 4.187 4.340 -0.001 0.000 0.212 144 L C 2.153 179.017 176.870 -0.010 0.000 1.080 144 L CA 2.126 56.963 54.840 -0.005 0.000 0.754 144 L CB -0.481 41.573 42.059 -0.008 0.000 0.893 144 L HN 0.465 nan 8.230 nan 0.000 0.433 145 M N -3.080 116.513 119.600 -0.012 0.000 2.493 145 M HA 0.433 4.912 4.480 -0.001 0.000 0.244 145 M C 1.272 177.565 176.300 -0.012 0.000 1.182 145 M CA 0.585 55.874 55.300 -0.018 0.000 0.981 145 M CB -0.300 32.285 32.600 -0.025 0.000 1.551 145 M HN 0.161 nan 8.290 nan 0.000 0.476 146 G N 2.288 111.085 108.800 -0.004 0.000 2.203 146 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.263 146 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.263 146 G C 0.054 174.955 174.900 0.002 0.000 1.012 146 G CA 0.435 45.535 45.100 -0.000 0.000 0.749 146 G HN 0.637 nan 8.290 nan 0.000 0.512 147 K N 0.778 121.181 120.400 0.004 0.000 3.163 147 K HA 0.232 4.552 4.320 -0.001 0.000 0.186 147 K C -2.524 174.085 176.600 0.015 0.000 1.111 147 K CA -1.540 54.752 56.287 0.007 0.000 0.918 147 K CB 1.937 34.440 32.500 0.004 0.000 1.059 147 K HN 0.252 nan 8.250 nan 0.000 0.558 148 P HA -0.078 nan 4.420 nan 0.000 0.264 148 P C -0.053 177.270 177.300 0.037 0.000 1.183 148 P CA 0.103 63.222 63.100 0.031 0.000 0.763 148 P CB 1.024 32.744 31.700 0.034 0.000 0.807 149 V N 1.438 121.381 119.914 0.050 0.000 3.102 149 V HA 0.632 4.752 4.120 -0.001 0.000 0.312 149 V C -0.383 175.762 176.094 0.086 0.000 1.135 149 V CA -1.270 61.065 62.300 0.058 0.000 1.022 149 V CB 2.205 34.059 31.823 0.053 0.000 1.056 149 V HN 0.314 nan 8.190 nan 0.000 0.436 150 I N 2.420 123.045 120.570 0.092 0.000 2.404 150 I HA 0.446 4.615 4.170 -0.001 0.000 0.293 150 I C -0.529 175.677 176.117 0.148 0.000 0.992 150 I CA -0.521 60.850 61.300 0.119 0.000 1.149 150 I CB 1.426 39.483 38.000 0.095 0.000 1.315 150 I HN 0.826 nan 8.210 nan 0.000 0.446 151 H N 6.505 125.629 119.070 0.090 0.000 2.473 151 H HA 0.609 5.164 4.556 -0.001 0.000 0.327 151 H C -1.596 173.798 175.328 0.109 0.000 1.105 151 H CA -0.363 55.761 56.048 0.126 0.000 1.280 151 H CB 1.720 31.556 29.762 0.123 0.000 1.450 151 H HN 0.277 nan 8.280 nan 0.000 0.492 152 V N 4.028 123.799 119.914 -0.238 0.000 2.760 152 V HA 0.331 4.450 4.120 -0.001 0.000 0.309 152 V C -0.627 175.392 176.094 -0.125 0.000 1.077 152 V CA -0.732 61.506 62.300 -0.103 0.000 0.910 152 V CB 1.917 33.687 31.823 -0.088 0.000 1.008 152 V HN 0.932 nan 8.190 nan 0.000 0.424 153 S N 4.746 120.481 115.700 0.059 0.000 2.564 153 S HA 0.929 5.398 4.470 -0.001 0.000 0.274 153 S C -0.913 173.764 174.600 0.128 0.000 1.124 153 S CA -0.814 57.509 58.200 0.205 0.000 0.869 153 S CB 2.488 65.996 63.200 0.514 0.000 1.105 153 S HN 1.006 nan 8.310 nan 0.000 0.472 154 M N 1.008 120.696 119.600 0.147 0.000 2.619 154 M HA 0.592 5.071 4.480 -0.001 0.000 0.297 154 M C -1.738 174.780 176.300 0.363 0.000 1.229 154 M CA -0.407 54.970 55.300 0.128 0.000 0.860 154 M CB 0.752 33.261 32.600 -0.152 0.000 1.741 154 M HN 0.798 nan 8.290 nan 0.000 0.462 155 N N 0.785 119.724 118.700 0.399 0.000 2.508 155 N HA 0.726 5.465 4.740 -0.001 0.000 0.285 155 N C -1.730 174.070 175.510 0.483 0.000 1.144 155 N CA -0.345 52.956 53.050 0.420 0.000 0.978 155 N CB 1.331 39.949 38.487 0.218 0.000 1.180 155 N HN 0.682 nan 8.380 nan 0.000 0.484 156 Y N -1.963 118.569 120.300 0.387 0.000 2.571 156 Y HA 0.475 5.025 4.550 -0.001 0.000 0.341 156 Y C -0.782 175.279 175.900 0.268 0.000 1.076 156 Y CA -1.430 56.820 58.100 0.251 0.000 1.029 156 Y CB 0.724 39.265 38.460 0.136 0.000 1.308 156 Y HN 0.215 nan 8.280 nan 0.000 0.461 157 R N 1.944 122.643 120.500 0.332 0.000 2.537 157 R HA 0.509 4.848 4.340 -0.001 0.000 0.280 157 R C -0.275 176.290 176.300 0.441 0.000 1.058 157 R CA -0.186 56.072 56.100 0.264 0.000 1.057 157 R CB 0.912 31.327 30.300 0.192 0.000 0.973 157 R HN 0.702 nan 8.270 nan 0.000 0.438 158 V N -0.482 119.697 119.914 0.442 0.000 3.155 158 V HA 0.915 5.034 4.120 -0.001 0.000 0.313 158 V C 0.580 177.016 176.094 0.569 0.000 1.162 158 V CA -0.332 62.346 62.300 0.631 0.000 1.048 158 V CB 1.236 33.347 31.823 0.481 0.000 1.092 158 V HN 1.073 nan 8.190 nan 0.000 0.447 159 A N 1.155 124.261 122.820 0.476 0.000 5.821 159 A HA -0.238 4.081 4.320 -0.001 0.000 0.282 159 A C 1.932 179.254 177.584 -0.436 0.000 2.032 159 A CA 2.846 54.812 52.037 -0.119 0.000 0.715 159 A CB -2.515 16.489 19.000 0.007 0.000 1.178 159 A HN 2.680 nan 8.150 nan 0.000 0.370 160 S N -1.321 113.747 115.700 -1.053 0.000 2.383 160 S HA -0.201 4.268 4.470 -0.001 0.000 0.229 160 S C 1.697 176.259 174.600 -0.064 0.000 1.030 160 S CA 1.895 59.754 58.200 -0.568 0.000 1.002 160 S CB -0.756 62.031 63.200 -0.689 0.000 0.829 160 S HN 0.823 nan 8.310 nan 0.000 0.467 161 W N 1.717 123.076 121.300 0.098 0.000 2.338 161 W HA 0.091 4.750 4.660 -0.001 0.000 0.304 161 W C 2.579 179.156 176.519 0.098 0.000 1.212 161 W CA 1.012 58.417 57.345 0.100 0.000 1.264 161 W CB -1.131 28.338 29.460 0.016 0.000 1.142 161 W HN 0.607 nan 8.180 nan 0.000 0.512 162 G N -2.388 106.593 108.800 0.301 0.000 2.833 162 G HA2 0.079 4.039 3.960 -0.001 0.000 0.210 162 G HA3 0.079 4.039 3.960 -0.001 0.000 0.210 162 G C 0.309 174.892 174.900 -0.529 0.000 1.139 162 G CA -0.018 45.048 45.100 -0.057 0.000 0.771 162 G HN 0.080 nan 8.290 nan 0.000 0.535 163 F N 0.179 120.304 119.950 0.291 0.000 2.733 163 F HA 0.436 4.962 4.527 -0.001 0.000 0.380 163 F C -0.063 175.912 175.800 0.291 0.000 1.324 163 F CA -1.013 57.148 58.000 0.269 0.000 1.178 163 F CB 0.698 39.865 39.000 0.279 0.000 1.093 163 F HN -0.112 nan 8.300 nan 0.000 0.512 164 L N 1.560 122.961 121.223 0.298 0.000 2.426 164 L HA 0.656 4.996 4.340 -0.001 0.000 0.271 164 L C 0.244 177.154 176.870 0.066 0.000 1.169 164 L CA 0.340 55.289 54.840 0.182 0.000 0.836 164 L CB 0.444 42.453 42.059 -0.084 0.000 1.112 164 L HN 0.279 nan 8.230 nan 0.000 0.465 165 A N 2.540 125.366 122.820 0.010 0.000 3.458 165 A HA 0.994 5.313 4.320 -0.001 0.000 0.205 165 A C 0.169 177.588 177.584 -0.275 0.000 1.060 165 A CA -0.177 51.811 52.037 -0.081 0.000 0.829 165 A CB 0.143 19.134 19.000 -0.017 0.000 1.419 165 A HN 1.742 nan 8.150 nan 0.000 0.644 166 G N -2.048 106.615 108.800 -0.227 0.000 2.592 166 G HA2 0.044 4.003 3.960 -0.001 0.000 0.684 166 G HA3 0.044 4.003 3.960 -0.001 0.000 0.684 166 G C -2.001 172.705 174.900 -0.323 0.000 1.291 166 G CA 0.029 44.935 45.100 -0.324 0.000 0.891 166 G HN 0.725 nan 8.290 nan 0.000 0.544 167 P HA 0.011 nan 4.420 nan 0.000 0.217 167 P C 0.899 178.078 177.300 -0.201 0.000 1.151 167 P CA 1.766 64.764 63.100 -0.169 0.000 0.828 167 P CB 0.107 31.758 31.700 -0.083 0.000 0.788 168 D N 0.225 120.433 120.400 -0.320 0.000 2.097 168 D HA -0.101 4.538 4.640 -0.001 0.000 0.197 168 D C 2.190 178.357 176.300 -0.222 0.000 0.984 168 D CA 0.839 54.699 54.000 -0.234 0.000 0.826 168 D CB -0.558 40.117 40.800 -0.209 0.000 0.973 168 D HN 0.073 nan 8.370 nan 0.000 0.460 169 I N 0.959 121.320 120.570 -0.348 0.000 2.208 169 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 169 I C 2.455 178.506 176.117 -0.109 0.000 1.097 169 I CA 1.120 62.291 61.300 -0.216 0.000 1.363 169 I CB -0.865 36.980 38.000 -0.257 0.000 1.051 169 I HN 0.042 nan 8.210 nan 0.000 0.413 170 Q N 1.738 121.465 119.800 -0.121 0.000 2.020 170 Q HA -0.186 4.153 4.340 -0.001 0.000 0.202 170 Q C 1.865 177.845 176.000 -0.033 0.000 0.982 170 Q CA 1.854 57.623 55.803 -0.056 0.000 0.838 170 Q CB -0.412 28.289 28.738 -0.061 0.000 0.899 170 Q HN 0.408 nan 8.270 nan 0.000 0.423 171 N N 0.411 119.083 118.700 -0.048 0.000 2.272 171 N HA -0.166 4.573 4.740 -0.001 0.000 0.185 171 N C 1.281 176.785 175.510 -0.010 0.000 1.014 171 N CA 1.220 54.255 53.050 -0.026 0.000 0.870 171 N CB -0.122 38.347 38.487 -0.030 0.000 0.975 171 N HN 0.524 nan 8.380 nan 0.000 0.433 172 E N 0.050 120.243 120.200 -0.012 0.000 2.442 172 E HA 0.041 4.390 4.350 -0.001 0.000 0.195 172 E C 0.387 177.007 176.600 0.034 0.000 1.030 172 E CA 0.261 56.667 56.400 0.010 0.000 0.869 172 E CB 0.084 29.788 29.700 0.008 0.000 0.857 172 E HN 0.303 nan 8.360 nan 0.000 0.505 173 G N 0.967 109.791 108.800 0.040 0.000 2.198 173 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.257 173 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.257 173 G C 0.518 175.486 174.900 0.113 0.000 1.042 173 G CA 0.611 45.768 45.100 0.095 0.000 0.791 173 G HN 0.254 nan 8.290 nan 0.000 0.502 174 S N -0.037 115.701 115.700 0.064 0.000 2.582 174 S HA 0.466 4.935 4.470 -0.001 0.000 0.234 174 S C 1.507 176.156 174.600 0.083 0.000 0.961 174 S CA 0.217 58.446 58.200 0.049 0.000 0.953 174 S CB 0.497 63.727 63.200 0.050 0.000 0.800 174 S HN 1.204 nan 8.310 nan 0.000 0.471 175 G N 1.833 110.703 108.800 0.118 0.000 2.554 175 G HA2 0.211 4.170 3.960 -0.001 0.000 0.238 175 G HA3 0.211 4.170 3.960 -0.001 0.000 0.238 175 G C 0.237 175.254 174.900 0.195 0.000 1.259 175 G CA -0.403 44.775 45.100 0.131 0.000 0.843 175 G HN 0.424 nan 8.290 nan 0.000 0.582 176 N N -0.644 118.156 118.700 0.167 0.000 2.738 176 N HA -0.252 4.488 4.740 -0.001 0.000 0.249 176 N C 1.495 177.015 175.510 0.017 0.000 1.047 176 N CA 0.828 53.957 53.050 0.132 0.000 0.707 176 N CB -1.257 37.385 38.487 0.258 0.000 0.937 176 N HN 0.868 nan 8.380 nan 0.000 0.545 177 A N 0.261 123.034 122.820 -0.078 0.000 1.917 177 A HA -0.102 4.218 4.320 -0.001 0.000 0.219 177 A C 2.321 179.840 177.584 -0.108 0.000 1.182 177 A CA 2.353 54.381 52.037 -0.014 0.000 0.633 177 A CB -0.867 18.127 19.000 -0.010 0.000 0.819 177 A HN 0.570 nan 8.150 nan 0.000 0.448 178 G N -0.705 107.780 108.800 -0.525 0.000 2.432 178 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.219 178 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.219 178 G C 1.519 176.392 174.900 -0.046 0.000 1.135 178 G CA 0.977 45.939 45.100 -0.230 0.000 0.767 178 G HN 0.453 nan 8.290 nan 0.000 0.550 179 L N -0.658 120.525 121.223 -0.066 0.000 2.179 179 L HA 0.025 4.365 4.340 -0.001 0.000 0.208 179 L C 2.701 179.383 176.870 -0.313 0.000 1.096 179 L CA 0.562 55.308 54.840 -0.156 0.000 0.779 179 L CB -0.348 41.687 42.059 -0.041 0.000 0.922 179 L HN 0.228 nan 8.230 nan 0.000 0.443 180 H N -0.021 118.982 119.070 -0.111 0.000 2.353 180 H HA -0.160 4.396 4.556 -0.001 0.000 0.300 180 H C 1.702 176.994 175.328 -0.060 0.000 1.090 180 H CA 1.565 57.550 56.048 -0.104 0.000 1.327 180 H CB 0.028 29.763 29.762 -0.044 0.000 1.383 180 H HN 0.366 nan 8.280 nan 0.000 0.508 181 D N 0.882 121.362 120.400 0.134 0.000 2.104 181 D HA -0.144 4.496 4.640 -0.001 0.000 0.194 181 D C 2.222 178.622 176.300 0.167 0.000 0.994 181 D CA 0.983 55.125 54.000 0.236 0.000 0.830 181 D CB -0.250 40.725 40.800 0.292 0.000 0.959 181 D HN 0.512 nan 8.370 nan 0.000 0.452 182 Q N -0.043 119.745 119.800 -0.019 0.000 2.119 182 Q HA -0.113 4.226 4.340 -0.001 0.000 0.201 182 Q C 2.209 178.058 176.000 -0.252 0.000 0.972 182 Q CA 0.872 56.579 55.803 -0.160 0.000 0.847 182 Q CB 0.002 28.625 28.738 -0.191 0.000 0.903 182 Q HN 0.006 nan 8.270 nan 0.000 0.433 183 R N 0.711 121.069 120.500 -0.238 0.000 2.115 183 R HA -0.108 4.231 4.340 -0.001 0.000 0.230 183 R C 1.910 178.083 176.300 -0.211 0.000 1.111 183 R CA 0.765 56.672 56.100 -0.322 0.000 0.976 183 R CB -0.431 29.570 30.300 -0.498 0.000 0.870 183 R HN 0.217 nan 8.270 nan 0.000 0.445 184 L N -0.155 121.028 121.223 -0.068 0.000 2.093 184 L HA 0.094 4.433 4.340 -0.001 0.000 0.208 184 L C 1.972 178.792 176.870 -0.083 0.000 1.085 184 L CA 2.063 56.925 54.840 0.035 0.000 0.755 184 L CB -0.833 41.394 42.059 0.280 0.000 0.904 184 L HN 0.211 nan 8.230 nan 0.000 0.435 185 A N -0.747 121.843 122.820 -0.383 0.000 1.933 185 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 185 A C 2.263 179.660 177.584 -0.312 0.000 1.175 185 A CA 2.043 53.636 52.037 -0.741 0.000 0.628 185 A CB -0.549 17.802 19.000 -1.082 0.000 0.814 185 A HN 0.522 nan 8.150 nan 0.000 0.444 186 M N -0.983 118.439 119.600 -0.296 0.000 2.159 186 M HA -0.219 4.260 4.480 -0.001 0.000 0.263 186 M C 2.358 178.551 176.300 -0.180 0.000 1.063 186 M CA 1.595 56.757 55.300 -0.230 0.000 1.110 186 M CB -0.356 32.067 32.600 -0.295 0.000 1.374 186 M HN 0.493 nan 8.290 nan 0.000 0.411 187 Q N -1.218 118.422 119.800 -0.268 0.000 2.123 187 Q HA -0.194 4.145 4.340 -0.001 0.000 0.199 187 Q C 1.820 177.759 176.000 -0.102 0.000 0.966 187 Q CA 1.413 56.944 55.803 -0.453 0.000 0.845 187 Q CB -0.204 28.056 28.738 -0.797 0.000 0.907 187 Q HN 0.635 nan 8.270 nan 0.000 0.439 188 W N 0.590 121.786 121.300 -0.173 0.000 2.358 188 W HA -0.213 4.446 4.660 -0.001 0.000 0.303 188 W C 1.836 178.313 176.519 -0.070 0.000 1.208 188 W CA 1.267 58.569 57.345 -0.071 0.000 1.274 188 W CB -0.097 29.302 29.460 -0.102 0.000 1.138 188 W HN -0.163 nan 8.180 nan 0.000 0.515 189 V N 1.237 121.285 119.914 0.223 0.000 2.295 189 V HA -0.334 3.786 4.120 -0.001 0.000 0.246 189 V C 2.506 178.583 176.094 -0.029 0.000 1.049 189 V CA 2.198 64.560 62.300 0.103 0.000 1.024 189 V CB -1.721 30.137 31.823 0.058 0.000 0.648 189 V HN 0.343 nan 8.190 nan 0.000 0.447 190 A N -0.105 122.714 122.820 -0.001 0.000 1.908 190 A HA -0.269 4.051 4.320 -0.001 0.000 0.218 190 A C 1.982 179.573 177.584 0.011 0.000 1.181 190 A CA 2.198 54.260 52.037 0.043 0.000 0.627 190 A CB -0.568 18.526 19.000 0.157 0.000 0.818 190 A HN 0.577 nan 8.150 nan 0.000 0.445 191 D N -0.693 119.691 120.400 -0.026 0.000 2.249 191 D HA -0.031 4.609 4.640 -0.001 0.000 0.205 191 D C 1.121 177.277 176.300 -0.239 0.000 0.962 191 D CA 0.807 54.752 54.000 -0.092 0.000 0.860 191 D CB -0.170 40.594 40.800 -0.060 0.000 0.955 191 D HN 0.492 nan 8.370 nan 0.000 0.505 192 N N 0.014 118.455 118.700 -0.432 0.000 2.257 192 N HA 0.017 4.756 4.740 -0.001 0.000 0.200 192 N C 1.590 176.995 175.510 -0.176 0.000 1.163 192 N CA -0.170 52.580 53.050 -0.501 0.000 0.891 192 N CB 0.935 38.660 38.487 -1.269 0.000 1.067 192 N HN 0.036 nan 8.380 nan 0.000 0.497 193 I N 2.447 122.951 120.570 -0.110 0.000 2.454 193 I HA -0.125 4.044 4.170 -0.001 0.000 0.254 193 I C 2.167 178.366 176.117 0.136 0.000 1.156 193 I CA 0.459 61.795 61.300 0.059 0.000 1.433 193 I CB -0.326 37.676 38.000 0.004 0.000 1.082 193 I HN 0.051 nan 8.210 nan 0.000 0.432 194 A N 0.214 123.059 122.820 0.042 0.000 1.892 194 A HA -0.179 4.140 4.320 -0.001 0.000 0.218 194 A C 2.463 180.055 177.584 0.014 0.000 1.188 194 A CA 1.815 53.865 52.037 0.022 0.000 0.631 194 A CB -1.727 17.263 19.000 -0.017 0.000 0.822 194 A HN 0.466 nan 8.150 nan 0.000 0.447 195 G N -2.033 106.745 108.800 -0.038 0.000 2.501 195 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.220 195 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.220 195 G C 1.079 175.817 174.900 -0.271 0.000 1.114 195 G CA 0.928 45.921 45.100 -0.179 0.000 0.757 195 G HN 0.472 nan 8.290 nan 0.000 0.559 196 F N -0.037 119.829 119.950 -0.140 0.000 2.776 196 F HA 0.342 4.869 4.527 -0.001 0.000 0.300 196 F C 1.995 177.763 175.800 -0.054 0.000 1.116 196 F CA 0.501 58.407 58.000 -0.157 0.000 1.375 196 F CB 0.608 39.500 39.000 -0.180 0.000 1.109 196 F HN 0.234 nan 8.300 nan 0.000 0.585 197 G N -0.046 108.823 108.800 0.116 0.000 2.154 197 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.186 197 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.186 197 G C 0.436 175.384 174.900 0.081 0.000 1.000 197 G CA -0.392 44.758 45.100 0.084 0.000 0.664 197 G HN 0.696 nan 8.290 nan 0.000 0.513 198 G N -0.794 108.059 108.800 0.089 0.000 2.491 198 G HA2 0.545 4.504 3.960 -0.001 0.000 0.327 198 G HA3 0.545 4.504 3.960 -0.001 0.000 0.327 198 G C -1.290 173.633 174.900 0.038 0.000 1.189 198 G CA 0.030 45.166 45.100 0.061 0.000 0.956 198 G HN 0.185 nan 8.290 nan 0.000 0.491 199 D N 0.452 120.867 120.400 0.026 0.000 2.441 199 D HA 0.307 4.946 4.640 -0.001 0.000 0.231 199 D C -1.264 175.043 176.300 0.013 0.000 1.073 199 D CA -2.211 51.798 54.000 0.015 0.000 0.850 199 D CB 2.139 42.945 40.800 0.009 0.000 1.062 199 D HN 0.043 nan 8.370 nan 0.000 0.524 200 P HA -0.139 nan 4.420 nan 0.000 0.226 200 P C 0.884 178.194 177.300 0.017 0.000 1.146 200 P CA 0.669 63.778 63.100 0.015 0.000 0.773 200 P CB 0.205 31.912 31.700 0.011 0.000 0.772 201 S N -1.265 114.440 115.700 0.008 0.000 2.593 201 S HA 0.109 4.579 4.470 -0.001 0.000 0.217 201 S C 1.079 175.679 174.600 0.001 0.000 0.966 201 S CA -0.099 58.102 58.200 0.003 0.000 0.914 201 S CB -0.444 62.753 63.200 -0.004 0.000 0.776 201 S HN 0.143 nan 8.310 nan 0.000 0.523 202 K N 1.676 122.078 120.400 0.003 0.000 3.167 202 K HA 0.389 4.709 4.320 -0.001 0.000 0.208 202 K C -1.260 175.342 176.600 0.003 0.000 1.159 202 K CA -0.225 56.058 56.287 -0.007 0.000 1.018 202 K CB 1.428 33.919 32.500 -0.014 0.000 0.927 202 K HN 0.141 nan 8.250 nan 0.000 0.476 203 V N 1.276 121.208 119.914 0.030 0.000 2.465 203 V HA 0.220 4.340 4.120 -0.001 0.000 0.279 203 V C 0.220 176.356 176.094 0.070 0.000 1.045 203 V CA -0.239 62.091 62.300 0.050 0.000 0.938 203 V CB 1.585 33.452 31.823 0.073 0.000 0.986 203 V HN 0.273 nan 8.190 nan 0.000 0.467 204 T N 6.364 120.939 114.554 0.035 0.000 2.792 204 T HA 0.585 4.935 4.350 -0.001 0.000 0.280 204 T C -0.192 174.537 174.700 0.048 0.000 0.990 204 T CA -0.203 61.914 62.100 0.029 0.000 0.960 204 T CB 0.843 69.697 68.868 -0.023 0.000 0.939 204 T HN 0.596 nan 8.240 nan 0.000 0.439 205 I N 2.269 122.822 120.570 -0.028 0.000 2.385 205 I HA 0.813 4.982 4.170 -0.001 0.000 0.294 205 I C -0.768 175.402 176.117 0.088 0.000 0.988 205 I CA -1.167 60.094 61.300 -0.064 0.000 1.265 205 I CB 0.937 38.700 38.000 -0.395 0.000 1.388 205 I HN 0.767 nan 8.210 nan 0.000 0.480 206 Y N 2.791 123.032 120.300 -0.098 0.000 2.552 206 Y HA 0.888 5.438 4.550 -0.001 0.000 0.337 206 Y C -0.627 175.198 175.900 -0.125 0.000 1.094 206 Y CA -0.932 57.147 58.100 -0.035 0.000 1.028 206 Y CB 1.606 40.132 38.460 0.110 0.000 1.321 206 Y HN 0.915 nan 8.280 nan 0.000 0.456 207 G N 1.733 110.345 108.800 -0.314 0.000 2.684 207 G HA2 0.478 4.438 3.960 -0.001 0.000 0.290 207 G HA3 0.478 4.438 3.960 -0.001 0.000 0.290 207 G C -2.365 172.324 174.900 -0.353 0.000 1.425 207 G CA -0.887 43.724 45.100 -0.815 0.000 0.822 207 G HN 0.698 nan 8.290 nan 0.000 0.482 208 E N 0.262 120.213 120.200 -0.415 0.000 2.238 208 E HA 0.608 4.957 4.350 -0.001 0.000 0.267 208 E C 0.726 177.226 176.600 -0.167 0.000 0.887 208 E CA 0.244 56.564 56.400 -0.134 0.000 0.769 208 E CB 2.081 31.762 29.700 -0.030 0.000 1.187 208 E HN 0.792 nan 8.360 nan 0.000 0.416 209 S N 3.106 118.774 115.700 -0.052 0.000 4.138 209 S HA -0.408 4.061 4.470 -0.001 0.000 0.574 209 S C 1.529 176.189 174.600 0.099 0.000 1.895 209 S CA 2.562 60.859 58.200 0.163 0.000 4.239 209 S CB -1.622 61.706 63.200 0.214 0.000 0.264 209 S HN 0.988 nan 8.310 nan 0.000 0.489 210 A N 0.993 123.782 122.820 -0.052 0.000 1.978 210 A HA 0.150 4.470 4.320 -0.001 0.000 0.220 210 A C 2.454 179.804 177.584 -0.390 0.000 1.170 210 A CA 2.394 54.122 52.037 -0.515 0.000 0.636 210 A CB -1.492 16.874 19.000 -1.058 0.000 0.810 210 A HN 1.599 nan 8.150 nan 0.000 0.448 211 G N -1.504 107.101 108.800 -0.325 0.000 2.511 211 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.217 211 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.217 211 G C 1.765 176.485 174.900 -0.299 0.000 1.133 211 G CA 1.205 46.056 45.100 -0.416 0.000 0.792 211 G HN 0.528 nan 8.290 nan 0.000 0.539 212 S N -0.146 115.452 115.700 -0.170 0.000 2.377 212 S HA 0.014 4.484 4.470 -0.001 0.000 0.223 212 S C 2.462 177.046 174.600 -0.027 0.000 1.030 212 S CA 0.905 59.054 58.200 -0.084 0.000 0.970 212 S CB -0.242 62.956 63.200 -0.004 0.000 0.830 212 S HN 0.344 nan 8.310 nan 0.000 0.473 213 M N 0.821 120.450 119.600 0.048 0.000 2.159 213 M HA -0.071 4.409 4.480 -0.001 0.000 0.263 213 M C 2.368 178.749 176.300 0.136 0.000 1.063 213 M CA 1.288 56.664 55.300 0.126 0.000 1.110 213 M CB -0.457 32.292 32.600 0.249 0.000 1.374 213 M HN 0.259 nan 8.290 nan 0.000 0.411 214 S N -0.056 115.678 115.700 0.056 0.000 2.368 214 S HA -0.132 4.337 4.470 -0.001 0.000 0.225 214 S C 1.934 176.452 174.600 -0.136 0.000 1.030 214 S CA 1.828 59.979 58.200 -0.081 0.000 0.999 214 S CB -0.470 62.615 63.200 -0.191 0.000 0.844 214 S HN 0.480 nan 8.310 nan 0.000 0.459 215 T N 1.950 116.454 114.554 -0.082 0.000 2.684 215 T HA -0.119 4.230 4.350 -0.001 0.000 0.267 215 T C 1.447 176.086 174.700 -0.102 0.000 1.036 215 T CA 1.512 63.561 62.100 -0.085 0.000 1.148 215 T CB -0.496 68.286 68.868 -0.143 0.000 0.863 215 T HN 0.477 nan 8.240 nan 0.000 0.436 216 F N 2.020 121.851 119.950 -0.198 0.000 2.095 216 F HA -0.135 4.391 4.527 -0.001 0.000 0.298 216 F C 2.185 177.940 175.800 -0.075 0.000 1.104 216 F CA 0.809 58.682 58.000 -0.211 0.000 1.232 216 F CB -0.748 38.068 39.000 -0.306 0.000 0.987 216 F HN -0.080 nan 8.300 nan 0.000 0.475 217 V N 0.657 120.416 119.914 -0.258 0.000 2.392 217 V HA -0.340 3.779 4.120 -0.001 0.000 0.249 217 V C 2.435 178.394 176.094 -0.226 0.000 1.059 217 V CA 2.256 64.386 62.300 -0.283 0.000 1.051 217 V CB -1.047 30.700 31.823 -0.126 0.000 0.658 217 V HN 0.460 nan 8.190 nan 0.000 0.455 218 H N -0.710 118.281 119.070 -0.133 0.000 2.521 218 H HA 0.008 4.564 4.556 -0.001 0.000 0.286 218 H C 2.182 177.599 175.328 0.148 0.000 1.034 218 H CA 1.159 57.169 56.048 -0.064 0.000 1.278 218 H CB 0.027 29.617 29.762 -0.287 0.000 1.386 218 H HN 0.378 nan 8.280 nan 0.000 0.567 219 L N 0.261 121.537 121.223 0.088 0.000 2.095 219 L HA -0.073 4.266 4.340 -0.001 0.000 0.204 219 L C 2.275 179.276 176.870 0.217 0.000 1.080 219 L CA 0.766 55.744 54.840 0.230 0.000 0.759 219 L CB -0.046 42.060 42.059 0.078 0.000 0.914 219 L HN 0.113 nan 8.230 nan 0.000 0.439 220 V N -5.141 114.765 119.914 -0.013 0.000 3.647 220 V HA 0.014 4.133 4.120 -0.001 0.000 0.279 220 V C 0.753 176.926 176.094 0.133 0.000 1.314 220 V CA -0.789 61.546 62.300 0.058 0.000 1.125 220 V CB -0.782 30.994 31.823 -0.078 0.000 0.907 220 V HN 0.308 nan 8.190 nan 0.000 0.434 221 W N 2.870 124.175 121.300 0.008 0.000 2.295 221 W HA 0.111 4.770 4.660 -0.001 0.000 0.335 221 W C 0.544 177.119 176.519 0.093 0.000 1.351 221 W CA 0.458 57.838 57.345 0.057 0.000 1.273 221 W CB 0.009 29.527 29.460 0.097 0.000 1.214 221 W HN 0.552 nan 8.180 nan 0.000 0.563 222 N N 4.357 122.918 118.700 -0.232 0.000 2.727 222 N HA -0.244 4.495 4.740 -0.001 0.000 0.249 222 N C -0.099 175.389 175.510 -0.038 0.000 1.048 222 N CA 1.942 54.902 53.050 -0.150 0.000 0.714 222 N CB -1.330 37.172 38.487 0.025 0.000 0.959 222 N HN 0.516 nan 8.380 nan 0.000 0.544 223 D N -1.952 118.424 120.400 -0.039 0.000 2.911 223 D HA -0.205 4.435 4.640 -0.001 0.000 0.227 223 D C 1.175 177.496 176.300 0.035 0.000 1.164 223 D CA 2.384 56.377 54.000 -0.012 0.000 0.782 223 D CB -1.361 39.410 40.800 -0.049 0.000 1.094 223 D HN 0.891 nan 8.370 nan 0.000 0.425 224 G N -0.294 108.575 108.800 0.115 0.000 2.195 224 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.224 224 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.224 224 G C -0.120 174.865 174.900 0.140 0.000 0.990 224 G CA 0.131 45.332 45.100 0.167 0.000 0.639 224 G HN 0.474 nan 8.290 nan 0.000 0.514 225 D N 1.676 122.144 120.400 0.113 0.000 2.374 225 D HA 0.307 4.946 4.640 -0.001 0.000 0.240 225 D C 1.219 177.606 176.300 0.145 0.000 1.229 225 D CA -0.100 53.955 54.000 0.093 0.000 0.895 225 D CB 0.095 40.938 40.800 0.072 0.000 1.046 225 D HN 0.368 nan 8.370 nan 0.000 0.498 226 N N 1.906 120.647 118.700 0.068 0.000 2.238 226 N HA -0.039 4.700 4.740 -0.001 0.000 0.222 226 N C -0.258 175.250 175.510 -0.004 0.000 1.133 226 N CA -0.423 52.642 53.050 0.026 0.000 0.854 226 N CB -0.043 38.288 38.487 -0.260 0.000 1.041 226 N HN 0.234 nan 8.380 nan 0.000 0.510 227 T N -1.493 113.089 114.554 0.047 0.000 2.897 227 T HA 0.311 4.660 4.350 -0.001 0.000 0.294 227 T C -0.809 173.995 174.700 0.174 0.000 1.004 227 T CA -0.484 61.653 62.100 0.063 0.000 1.106 227 T CB 1.058 69.944 68.868 0.030 0.000 0.949 227 T HN 0.243 nan 8.240 nan 0.000 0.520 228 Y N 2.493 122.799 120.300 0.011 0.000 2.396 228 Y HA 0.362 4.912 4.550 -0.001 0.000 0.332 228 Y C -0.208 175.701 175.900 0.015 0.000 1.034 228 Y CA -1.129 56.991 58.100 0.033 0.000 1.057 228 Y CB 1.075 39.558 38.460 0.038 0.000 1.220 228 Y HN 0.861 nan 8.280 nan 0.000 0.440 229 N N 4.096 122.515 118.700 -0.468 0.000 2.727 229 N HA -0.182 4.558 4.740 -0.001 0.000 0.249 229 N C 0.854 176.261 175.510 -0.172 0.000 1.048 229 N CA 1.785 54.595 53.050 -0.401 0.000 0.714 229 N CB -1.247 36.904 38.487 -0.560 0.000 0.959 229 N HN 1.592 nan 8.380 nan 0.000 0.544 230 G N -1.341 107.402 108.800 -0.096 0.000 2.168 230 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.257 230 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.257 230 G C -0.047 174.831 174.900 -0.036 0.000 0.997 230 G CA 1.139 46.208 45.100 -0.053 0.000 0.708 230 G HN 0.601 nan 8.290 nan 0.000 0.520 231 K N -0.377 120.011 120.400 -0.020 0.000 2.502 231 K HA 0.450 4.770 4.320 -0.001 0.000 0.257 231 K C -3.042 173.559 176.600 0.001 0.000 0.938 231 K CA -2.272 54.009 56.287 -0.011 0.000 0.819 231 K CB 2.770 35.265 32.500 -0.007 0.000 1.333 231 K HN -0.121 nan 8.250 nan 0.000 0.434 232 P HA 0.079 nan 4.420 nan 0.000 0.268 232 P C 0.274 177.510 177.300 -0.107 0.000 1.204 232 P CA -0.024 63.001 63.100 -0.124 0.000 0.768 232 P CB 0.530 32.131 31.700 -0.165 0.000 0.842 233 L N 2.656 123.787 121.223 -0.153 0.000 2.376 233 L HA 0.024 4.364 4.340 -0.001 0.000 0.219 233 L C 0.567 177.488 176.870 0.085 0.000 1.133 233 L CA 1.095 55.928 54.840 -0.012 0.000 0.816 233 L CB -0.501 41.589 42.059 0.051 0.000 0.933 233 L HN 0.458 nan 8.230 nan 0.000 0.449 234 F N -3.274 116.675 119.950 -0.002 0.000 2.693 234 F HA 0.428 4.954 4.527 -0.001 0.000 0.309 234 F C 0.406 176.212 175.800 0.010 0.000 1.129 234 F CA -1.492 56.501 58.000 -0.012 0.000 0.948 234 F CB 0.960 39.942 39.000 -0.031 0.000 1.315 234 F HN -0.208 nan 8.300 nan 0.000 0.447 235 R N 0.948 121.563 120.500 0.192 0.000 2.404 235 R HA 0.855 5.194 4.340 -0.001 0.000 0.237 235 R C -0.200 176.186 176.300 0.143 0.000 0.907 235 R CA 0.299 56.456 56.100 0.095 0.000 1.063 235 R CB 0.742 31.049 30.300 0.011 0.000 1.134 235 R HN 0.888 nan 8.270 nan 0.000 0.529 236 A N 0.364 123.318 122.820 0.223 0.000 2.599 236 A HA 0.865 5.185 4.320 -0.001 0.000 0.290 236 A C -1.726 175.975 177.584 0.194 0.000 1.101 236 A CA -0.474 51.654 52.037 0.153 0.000 0.674 236 A CB 1.478 20.338 19.000 -0.233 0.000 1.277 236 A HN 0.260 nan 8.150 nan 0.000 0.419 237 A N 0.166 123.134 122.820 0.246 0.000 2.520 237 A HA 0.774 5.093 4.320 -0.001 0.000 0.298 237 A C -1.341 176.310 177.584 0.111 0.000 1.051 237 A CA -0.284 51.804 52.037 0.085 0.000 0.690 237 A CB 0.927 19.893 19.000 -0.056 0.000 1.281 237 A HN 0.909 nan 8.150 nan 0.000 0.402 238 I N 1.836 122.418 120.570 0.021 0.000 2.447 238 I HA 0.396 4.565 4.170 -0.001 0.000 0.287 238 I C -0.700 175.401 176.117 -0.027 0.000 1.023 238 I CA -0.236 61.008 61.300 -0.095 0.000 1.083 238 I CB 2.031 39.875 38.000 -0.260 0.000 1.245 238 I HN 0.636 nan 8.210 nan 0.000 0.434 239 M N 6.124 125.694 119.600 -0.049 0.000 2.023 239 M HA 0.335 4.814 4.480 -0.001 0.000 0.325 239 M C -0.800 175.552 176.300 0.086 0.000 0.963 239 M CA -0.352 54.933 55.300 -0.026 0.000 0.928 239 M CB 1.355 33.865 32.600 -0.150 0.000 1.429 239 M HN 0.444 nan 8.290 nan 0.000 0.404 240 Q N 2.086 121.992 119.800 0.178 0.000 2.441 240 Q HA 0.343 4.682 4.340 -0.001 0.000 0.234 240 Q C -0.489 175.583 176.000 0.121 0.000 1.078 240 Q CA -0.328 55.648 55.803 0.288 0.000 0.907 240 Q CB 0.663 29.591 28.738 0.318 0.000 1.269 240 Q HN 0.790 nan 8.270 nan 0.000 0.502 241 S N 1.415 117.176 115.700 0.101 0.000 3.644 241 S HA 0.022 4.491 4.470 -0.001 0.000 0.584 241 S C 0.000 174.753 174.600 0.254 0.000 0.658 241 S CA 0.213 58.469 58.200 0.094 0.000 1.414 241 S CB -1.249 61.919 63.200 -0.054 0.000 0.901 241 S HN 1.178 nan 8.310 nan 0.000 0.867 242 G N -0.399 108.561 108.800 0.267 0.000 2.535 242 G HA2 0.379 4.339 3.960 -0.001 0.000 0.662 242 G HA3 0.379 4.339 3.960 -0.001 0.000 0.662 242 G C 0.035 174.897 174.900 -0.063 0.000 1.417 242 G CA -0.173 45.075 45.100 0.247 0.000 0.866 242 G HN 1.885 nan 8.290 nan 0.000 0.647 243 C N 0.321 119.479 119.300 -0.237 0.000 3.614 243 C HA 0.826 5.285 4.460 -0.001 0.000 0.095 243 C C 0.932 175.416 174.990 -0.843 0.000 2.706 243 C CA 0.080 58.738 59.018 -0.601 0.000 1.175 243 C CB -0.430 26.729 27.740 -0.968 0.000 2.332 243 C HN 0.956 nan 8.230 nan 0.000 0.505 244 M N 2.796 121.615 119.600 -1.302 0.000 2.251 244 M HA 0.361 4.840 4.480 -0.001 0.000 0.343 244 M C -0.297 175.777 176.300 -0.377 0.000 1.245 244 M CA 0.590 55.295 55.300 -0.991 0.000 1.061 244 M CB 0.262 32.164 32.600 -1.164 0.000 1.723 244 M HN 0.424 nan 8.290 nan 0.000 0.449 245 V N 6.641 126.441 119.914 -0.189 0.000 2.406 245 V HA 0.299 4.418 4.120 -0.001 0.000 0.272 245 V C -1.804 174.141 176.094 -0.247 0.000 1.043 245 V CA -1.238 60.966 62.300 -0.161 0.000 0.915 245 V CB 1.040 32.768 31.823 -0.159 0.000 0.988 245 V HN 0.707 nan 8.190 nan 0.000 0.466 246 P HA 0.170 nan 4.420 nan 0.000 0.231 246 P C -0.363 176.480 177.300 -0.761 0.000 1.811 246 P CA 0.041 62.781 63.100 -0.600 0.000 1.051 246 P CB 0.164 31.835 31.700 -0.048 0.000 1.951 247 S N 0.676 115.856 115.700 -0.866 0.000 2.542 247 S HA 0.494 4.964 4.470 -0.001 0.000 0.293 247 S C -0.368 174.098 174.600 -0.225 0.000 1.089 247 S CA -0.859 57.111 58.200 -0.384 0.000 0.961 247 S CB 1.525 64.602 63.200 -0.204 0.000 1.062 247 S HN -0.017 nan 8.310 nan 0.000 0.483 248 D N 2.585 123.023 120.400 0.064 0.000 2.371 248 D HA 0.378 5.018 4.640 -0.001 0.000 0.242 248 D C -2.071 174.267 176.300 0.063 0.000 1.218 248 D CA -1.003 53.084 54.000 0.145 0.000 0.945 248 D CB 0.145 41.059 40.800 0.190 0.000 1.137 248 D HN 0.361 nan 8.370 nan 0.000 0.464 249 P HA -0.049 nan 4.420 nan 0.000 0.271 249 P C 1.129 178.447 177.300 0.029 0.000 1.244 249 P CA -0.323 62.798 63.100 0.035 0.000 0.793 249 P CB 0.715 32.432 31.700 0.029 0.000 0.984 250 V N 0.880 120.806 119.914 0.020 0.000 2.278 250 V HA -0.245 3.874 4.120 -0.001 0.000 0.251 250 V C 1.771 177.856 176.094 -0.015 0.000 1.062 250 V CA 2.670 64.976 62.300 0.009 0.000 1.038 250 V CB -1.424 30.404 31.823 0.008 0.000 0.646 250 V HN 0.687 nan 8.190 nan 0.000 0.447 251 D N 0.039 120.429 120.400 -0.017 0.000 2.352 251 D HA 0.155 4.794 4.640 -0.001 0.000 0.236 251 D C 0.855 177.158 176.300 0.005 0.000 1.148 251 D CA 0.526 54.510 54.000 -0.028 0.000 0.844 251 D CB -0.296 40.482 40.800 -0.036 0.000 0.933 251 D HN 0.357 nan 8.370 nan 0.000 0.507 252 G N -0.021 108.798 108.800 0.031 0.000 2.570 252 G HA2 0.152 4.111 3.960 -0.001 0.000 0.276 252 G HA3 0.152 4.111 3.960 -0.001 0.000 0.276 252 G C 0.988 175.936 174.900 0.079 0.000 1.346 252 G CA 0.004 45.144 45.100 0.067 0.000 1.034 252 G HN 0.064 nan 8.290 nan 0.000 0.512 253 T N -0.872 113.750 114.554 0.114 0.000 2.622 253 T HA -0.214 4.135 4.350 -0.001 0.000 0.266 253 T C 1.955 176.745 174.700 0.150 0.000 1.047 253 T CA 1.951 64.118 62.100 0.111 0.000 1.159 253 T CB -0.391 68.537 68.868 0.100 0.000 0.863 253 T HN 0.395 nan 8.240 nan 0.000 0.422 254 Y N 1.636 121.933 120.300 -0.004 0.000 2.263 254 Y HA 0.146 4.696 4.550 -0.001 0.000 0.292 254 Y C 2.536 178.413 175.900 -0.038 0.000 1.130 254 Y CA 0.550 58.629 58.100 -0.035 0.000 1.179 254 Y CB -0.937 37.491 38.460 -0.053 0.000 0.998 254 Y HN 0.200 nan 8.280 nan 0.000 0.532 255 G N -1.275 107.529 108.800 0.007 0.000 2.440 255 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.218 255 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.218 255 G C 1.712 176.573 174.900 -0.066 0.000 1.154 255 G CA 1.615 46.670 45.100 -0.076 0.000 0.767 255 G HN 0.391 nan 8.290 nan 0.000 0.552 256 T N 0.136 114.684 114.554 -0.010 0.000 2.821 256 T HA -0.041 4.308 4.350 -0.001 0.000 0.267 256 T C 2.091 176.814 174.700 0.038 0.000 1.046 256 T CA 1.393 63.519 62.100 0.042 0.000 1.139 256 T CB -0.100 68.793 68.868 0.043 0.000 0.871 256 T HN 0.513 nan 8.240 nan 0.000 0.454 257 E N 0.447 120.632 120.200 -0.025 0.000 2.051 257 E HA -0.134 4.216 4.350 -0.001 0.000 0.192 257 E C 2.047 178.554 176.600 -0.155 0.000 0.991 257 E CA 0.961 57.327 56.400 -0.057 0.000 0.799 257 E CB -0.037 29.666 29.700 0.004 0.000 0.748 257 E HN 0.278 nan 8.360 nan 0.000 0.449 258 I N 0.611 120.991 120.570 -0.315 0.000 2.315 258 I HA -0.242 3.928 4.170 -0.001 0.000 0.248 258 I C 2.315 178.345 176.117 -0.146 0.000 1.117 258 I CA 1.147 62.239 61.300 -0.346 0.000 1.404 258 I CB -1.229 36.413 38.000 -0.597 0.000 1.071 258 I HN 0.292 nan 8.210 nan 0.000 0.419 259 Y N 2.882 123.069 120.300 -0.189 0.000 2.114 259 Y HA -0.254 4.296 4.550 -0.001 0.000 0.284 259 Y C 2.394 178.227 175.900 -0.112 0.000 1.143 259 Y CA 1.807 59.824 58.100 -0.138 0.000 1.135 259 Y CB -0.523 37.859 38.460 -0.130 0.000 0.980 259 Y HN 0.201 nan 8.280 nan 0.000 0.499 260 N N 0.469 119.062 118.700 -0.179 0.000 2.223 260 N HA -0.217 4.522 4.740 -0.001 0.000 0.185 260 N C 1.870 177.251 175.510 -0.215 0.000 1.016 260 N CA 1.530 54.437 53.050 -0.238 0.000 0.863 260 N CB -0.517 37.924 38.487 -0.076 0.000 0.983 260 N HN 0.640 nan 8.380 nan 0.000 0.429 261 Q N 0.611 120.312 119.800 -0.164 0.000 2.079 261 Q HA -0.038 4.301 4.340 -0.001 0.000 0.200 261 Q C 1.740 177.656 176.000 -0.140 0.000 0.974 261 Q CA 1.009 56.736 55.803 -0.127 0.000 0.840 261 Q CB 0.205 28.879 28.738 -0.106 0.000 0.898 261 Q HN 0.074 nan 8.270 nan 0.000 0.430 262 V N 0.026 119.838 119.914 -0.170 0.000 2.358 262 V HA -0.209 3.910 4.120 -0.001 0.000 0.246 262 V C 2.290 178.265 176.094 -0.199 0.000 1.047 262 V CA 1.332 63.539 62.300 -0.155 0.000 1.035 262 V CB -0.285 31.460 31.823 -0.130 0.000 0.658 262 V HN 0.255 nan 8.190 nan 0.000 0.452 263 V N 0.425 120.140 119.914 -0.331 0.000 2.343 263 V HA -0.266 3.853 4.120 -0.001 0.000 0.247 263 V C 2.714 178.700 176.094 -0.181 0.000 1.051 263 V CA 2.092 64.203 62.300 -0.315 0.000 1.036 263 V CB -1.143 30.379 31.823 -0.501 0.000 0.654 263 V HN 0.556 nan 8.190 nan 0.000 0.451 264 A N -0.325 122.397 122.820 -0.163 0.000 1.877 264 A HA -0.204 4.115 4.320 -0.001 0.000 0.216 264 A C 2.456 179.996 177.584 -0.072 0.000 1.186 264 A CA 2.272 54.248 52.037 -0.100 0.000 0.620 264 A CB -0.764 18.185 19.000 -0.086 0.000 0.822 264 A HN 0.509 nan 8.150 nan 0.000 0.443 265 S N -0.262 115.394 115.700 -0.074 0.000 2.447 265 S HA 0.063 4.532 4.470 -0.001 0.000 0.233 265 S C 1.952 176.529 174.600 -0.037 0.000 1.006 265 S CA 0.911 59.081 58.200 -0.049 0.000 0.957 265 S CB -0.249 62.921 63.200 -0.049 0.000 0.773 265 S HN 0.770 nan 8.310 nan 0.000 0.507 266 A N 0.360 123.151 122.820 -0.049 0.000 2.208 266 A HA 0.493 4.813 4.320 -0.001 0.000 0.209 266 A C 1.628 179.202 177.584 -0.016 0.000 1.161 266 A CA 0.742 52.764 52.037 -0.025 0.000 0.782 266 A CB -0.614 18.369 19.000 -0.029 0.000 0.816 266 A HN 0.859 nan 8.150 nan 0.000 0.477 267 G N -2.532 106.251 108.800 -0.027 0.000 2.132 267 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.228 267 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.228 267 G C 0.477 175.365 174.900 -0.020 0.000 1.000 267 G CA 0.226 45.315 45.100 -0.018 0.000 0.693 267 G HN 0.600 nan 8.290 nan 0.000 0.515 268 c N 0.719 119.297 118.600 -0.038 0.000 2.780 268 c HA 0.487 5.056 4.570 -0.001 0.000 0.287 268 c C 2.710 176.769 174.090 -0.052 0.000 1.288 268 c CA 0.496 56.802 56.329 -0.037 0.000 1.713 268 c CB -0.760 41.723 42.510 -0.045 0.000 1.955 268 c HN 0.805 nan 8.230 nan 0.000 0.613 269 G N 0.989 109.756 108.800 -0.055 0.000 2.475 269 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.220 269 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.220 269 G C 1.597 176.477 174.900 -0.033 0.000 1.125 269 G CA 1.344 46.410 45.100 -0.055 0.000 0.755 269 G HN 0.561 nan 8.290 nan 0.000 0.565 270 S N 0.194 115.882 115.700 -0.020 0.000 2.540 270 S HA 0.554 5.023 4.470 -0.001 0.000 0.218 270 S C 1.242 175.841 174.600 -0.002 0.000 0.977 270 S CA 0.022 58.216 58.200 -0.009 0.000 0.918 270 S CB 0.384 63.581 63.200 -0.006 0.000 0.806 270 S HN 0.667 nan 8.310 nan 0.000 0.496 271 A N 1.425 124.243 122.820 -0.003 0.000 2.555 271 A HA 0.270 4.589 4.320 -0.001 0.000 0.233 271 A C 1.582 179.174 177.584 0.014 0.000 1.060 271 A CA 0.265 52.306 52.037 0.008 0.000 0.759 271 A CB 0.057 19.063 19.000 0.011 0.000 0.995 271 A HN 0.261 nan 8.150 nan 0.000 0.506 272 S N -0.086 115.625 115.700 0.019 0.000 2.357 272 S HA -0.079 4.391 4.470 -0.001 0.000 0.221 272 S C 0.695 175.312 174.600 0.029 0.000 1.031 272 S CA 1.362 59.575 58.200 0.021 0.000 0.982 272 S CB -0.104 63.108 63.200 0.020 0.000 0.853 272 S HN 0.795 nan 8.310 nan 0.000 0.458 273 D N 0.518 120.939 120.400 0.035 0.000 2.458 273 D HA 0.279 4.919 4.640 -0.001 0.000 0.258 273 D C 0.546 176.880 176.300 0.057 0.000 1.134 273 D CA -0.196 53.832 54.000 0.046 0.000 0.915 273 D CB 0.820 41.648 40.800 0.046 0.000 1.028 273 D HN 0.249 nan 8.370 nan 0.000 0.508 274 K N 1.539 121.978 120.400 0.065 0.000 2.074 274 K HA -0.188 4.132 4.320 -0.001 0.000 0.209 274 K C 1.765 178.422 176.600 0.096 0.000 1.048 274 K CA 0.896 57.221 56.287 0.065 0.000 0.926 274 K CB 0.193 32.741 32.500 0.080 0.000 0.713 274 K HN 0.263 nan 8.250 nan 0.000 0.444 275 L N 0.870 122.169 121.223 0.128 0.000 2.046 275 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 275 L C 2.289 179.256 176.870 0.160 0.000 1.077 275 L CA 1.774 56.697 54.840 0.139 0.000 0.747 275 L CB -0.874 41.246 42.059 0.101 0.000 0.896 275 L HN 0.172 nan 8.230 nan 0.000 0.432 276 A N -2.006 120.882 122.820 0.114 0.000 1.930 276 A HA -0.259 4.060 4.320 -0.001 0.000 0.217 276 A C 2.549 180.191 177.584 0.096 0.000 1.175 276 A CA 1.569 53.666 52.037 0.100 0.000 0.627 276 A CB -1.406 17.636 19.000 0.070 0.000 0.815 276 A HN 0.598 nan 8.150 nan 0.000 0.443 277 c N -0.464 118.185 118.600 0.083 0.000 2.446 277 c HA 0.001 4.571 4.570 -0.001 0.000 0.277 277 c C 2.594 176.738 174.090 0.089 0.000 1.275 277 c CA 1.110 57.479 56.329 0.066 0.000 1.727 277 c CB -1.493 41.041 42.510 0.040 0.000 2.010 277 c HN 0.586 nan 8.230 nan 0.000 0.486 278 L N 0.100 121.401 121.223 0.130 0.000 2.093 278 L HA -0.082 4.258 4.340 -0.001 0.000 0.208 278 L C 2.928 179.936 176.870 0.230 0.000 1.085 278 L CA 1.493 56.452 54.840 0.197 0.000 0.755 278 L CB -0.691 41.539 42.059 0.285 0.000 0.904 278 L HN 0.309 nan 8.230 nan 0.000 0.435 279 R N -0.192 120.446 120.500 0.230 0.000 2.189 279 R HA -0.054 4.285 4.340 -0.001 0.000 0.223 279 R C 2.027 178.372 176.300 0.076 0.000 1.092 279 R CA 0.984 57.164 56.100 0.133 0.000 0.989 279 R CB -0.286 30.093 30.300 0.133 0.000 0.876 279 R HN 0.357 nan 8.270 nan 0.000 0.457 280 G N -0.118 108.731 108.800 0.080 0.000 3.042 280 G HA2 0.117 4.076 3.960 -0.001 0.000 0.212 280 G HA3 0.117 4.076 3.960 -0.001 0.000 0.212 280 G C 0.318 175.251 174.900 0.056 0.000 1.166 280 G CA -0.326 44.809 45.100 0.058 0.000 0.767 280 G HN 0.022 nan 8.290 nan 0.000 0.546 281 L N 1.915 123.180 121.223 0.070 0.000 2.452 281 L HA 0.263 4.602 4.340 -0.001 0.000 0.267 281 L C 1.166 178.078 176.870 0.071 0.000 1.188 281 L CA -0.578 54.304 54.840 0.069 0.000 0.821 281 L CB 1.061 43.169 42.059 0.083 0.000 1.102 281 L HN 0.183 nan 8.230 nan 0.000 0.470 282 S N 0.698 116.439 115.700 0.068 0.000 2.585 282 S HA 0.015 4.485 4.470 -0.001 0.000 0.273 282 S C 0.681 175.341 174.600 0.100 0.000 1.339 282 S CA -0.478 57.763 58.200 0.069 0.000 1.028 282 S CB 1.290 64.525 63.200 0.059 0.000 0.906 282 S HN 0.747 nan 8.310 nan 0.000 0.528 283 Q N 0.852 120.711 119.800 0.099 0.000 2.077 283 Q HA -0.233 4.107 4.340 -0.001 0.000 0.206 283 Q C 1.184 177.303 176.000 0.198 0.000 0.989 283 Q CA 2.272 58.162 55.803 0.144 0.000 0.853 283 Q CB -0.259 28.526 28.738 0.080 0.000 0.907 283 Q HN 0.841 nan 8.270 nan 0.000 0.418 284 D N -0.637 119.847 120.400 0.140 0.000 2.092 284 D HA -0.149 4.491 4.640 -0.001 0.000 0.193 284 D C 1.897 178.325 176.300 0.214 0.000 0.994 284 D CA 1.938 56.037 54.000 0.166 0.000 0.828 284 D CB -0.384 40.474 40.800 0.097 0.000 0.963 284 D HN 0.310 nan 8.370 nan 0.000 0.450 285 T N 1.655 116.298 114.554 0.148 0.000 2.720 285 T HA -0.156 4.194 4.350 -0.001 0.000 0.268 285 T C 1.931 176.704 174.700 0.121 0.000 1.037 285 T CA 0.555 62.724 62.100 0.117 0.000 1.144 285 T CB -0.337 68.578 68.868 0.078 0.000 0.864 285 T HN 0.020 nan 8.240 nan 0.000 0.444 286 L N 0.405 121.720 121.223 0.153 0.000 2.083 286 L HA -0.003 4.337 4.340 -0.001 0.000 0.209 286 L C 2.073 179.016 176.870 0.122 0.000 1.083 286 L CA 1.587 56.493 54.840 0.110 0.000 0.752 286 L CB -0.945 41.205 42.059 0.152 0.000 0.899 286 L HN 0.324 nan 8.230 nan 0.000 0.433 287 Y N -0.234 120.203 120.300 0.229 0.000 2.163 287 Y HA -0.238 4.311 4.550 -0.001 0.000 0.288 287 Y C 2.527 178.523 175.900 0.161 0.000 1.136 287 Y CA 1.930 60.225 58.100 0.325 0.000 1.147 287 Y CB -0.168 38.480 38.460 0.315 0.000 0.987 287 Y HN 0.274 nan 8.280 nan 0.000 0.509 288 Q N 0.394 120.264 119.800 0.116 0.000 2.050 288 Q HA -0.189 4.150 4.340 -0.001 0.000 0.202 288 Q C 2.592 178.543 176.000 -0.081 0.000 0.980 288 Q CA 1.544 57.351 55.803 0.006 0.000 0.840 288 Q CB -1.051 27.748 28.738 0.102 0.000 0.898 288 Q HN 0.630 nan 8.270 nan 0.000 0.424 289 A N 0.586 123.374 122.820 -0.053 0.000 1.917 289 A HA -0.189 4.131 4.320 -0.001 0.000 0.219 289 A C 2.351 179.870 177.584 -0.108 0.000 1.182 289 A CA 2.156 54.150 52.037 -0.072 0.000 0.633 289 A CB -0.861 18.099 19.000 -0.066 0.000 0.819 289 A HN 0.411 nan 8.150 nan 0.000 0.448 290 T N 0.341 114.784 114.554 -0.186 0.000 2.821 290 T HA -0.108 4.242 4.350 -0.001 0.000 0.267 290 T C 2.208 176.825 174.700 -0.139 0.000 1.046 290 T CA 1.731 63.709 62.100 -0.202 0.000 1.139 290 T CB -0.380 68.220 68.868 -0.446 0.000 0.871 290 T HN 0.803 nan 8.240 nan 0.000 0.454 291 S N 1.509 117.059 115.700 -0.250 0.000 2.507 291 S HA -0.085 4.384 4.470 -0.001 0.000 0.235 291 S C 1.166 175.731 174.600 -0.060 0.000 0.988 291 S CA 0.665 58.755 58.200 -0.182 0.000 0.944 291 S CB -0.257 62.780 63.200 -0.271 0.000 0.762 291 S HN 0.324 nan 8.310 nan 0.000 0.526 292 D N 2.219 122.589 120.400 -0.050 0.000 2.340 292 D HA 0.105 4.744 4.640 -0.001 0.000 0.220 292 D C 0.781 177.081 176.300 0.000 0.000 1.039 292 D CA 0.574 54.563 54.000 -0.019 0.000 0.866 292 D CB 0.273 41.057 40.800 -0.026 0.000 0.913 292 D HN 0.698 nan 8.370 nan 0.000 0.523 293 T N -1.941 112.627 114.554 0.023 0.000 2.945 293 T HA 0.572 4.921 4.350 -0.001 0.000 0.286 293 T C -2.827 171.915 174.700 0.071 0.000 1.025 293 T CA -2.225 59.896 62.100 0.034 0.000 1.039 293 T CB 2.042 70.937 68.868 0.045 0.000 1.068 293 T HN -0.319 nan 8.240 nan 0.000 0.497 294 P HA 0.361 nan 4.420 nan 0.000 0.271 294 P C 0.305 177.682 177.300 0.129 0.000 1.216 294 P CA -0.036 63.125 63.100 0.102 0.000 0.771 294 P CB 0.315 32.088 31.700 0.121 0.000 0.864 295 G N 1.092 109.963 108.800 0.119 0.000 2.502 295 G HA2 0.216 4.175 3.960 -0.001 0.000 0.305 295 G HA3 0.216 4.175 3.960 -0.001 0.000 0.305 295 G C 1.043 176.006 174.900 0.104 0.000 1.190 295 G CA -0.607 44.569 45.100 0.127 0.000 0.933 295 G HN 0.418 nan 8.290 nan 0.000 0.503 296 V N 0.515 120.481 119.914 0.086 0.000 2.392 296 V HA -0.102 4.018 4.120 -0.001 0.000 0.249 296 V C 2.296 178.399 176.094 0.015 0.000 1.059 296 V CA 1.731 64.055 62.300 0.040 0.000 1.051 296 V CB -0.477 31.319 31.823 -0.046 0.000 0.658 296 V HN 0.532 nan 8.190 nan 0.000 0.455 297 L N 0.159 121.356 121.223 -0.043 0.000 2.592 297 L HA 0.367 4.706 4.340 -0.001 0.000 0.227 297 L C 1.330 178.238 176.870 0.064 0.000 1.127 297 L CA 0.234 55.064 54.840 -0.016 0.000 0.884 297 L CB -0.598 41.364 42.059 -0.162 0.000 1.065 297 L HN 0.398 nan 8.230 nan 0.000 0.457 298 A N -0.800 122.070 122.820 0.084 0.000 2.292 298 A HA -0.012 4.307 4.320 -0.001 0.000 0.265 298 A C 0.916 178.620 177.584 0.200 0.000 1.133 298 A CA -0.091 52.023 52.037 0.129 0.000 0.807 298 A CB -0.053 19.020 19.000 0.120 0.000 1.102 298 A HN 0.214 nan 8.150 nan 0.000 0.502 299 Y N 1.062 121.414 120.300 0.086 0.000 2.102 299 Y HA -0.156 4.394 4.550 -0.001 0.000 0.280 299 Y C -0.473 175.549 175.900 0.204 0.000 1.178 299 Y CA 2.904 61.077 58.100 0.121 0.000 1.146 299 Y CB -1.005 37.508 38.460 0.089 0.000 0.968 299 Y HN 0.475 nan 8.280 nan 0.000 0.504 300 P HA -0.148 nan 4.420 nan 0.000 0.226 300 P C 1.084 178.359 177.300 -0.042 0.000 1.146 300 P CA 1.549 64.638 63.100 -0.019 0.000 0.773 300 P CB -0.133 31.586 31.700 0.032 0.000 0.772 301 S N 0.037 115.774 115.700 0.061 0.000 4.110 301 S HA -0.284 4.185 4.470 -0.001 0.000 0.573 301 S C 1.243 175.855 174.600 0.020 0.000 1.936 301 S CA 1.613 59.872 58.200 0.098 0.000 4.227 301 S CB -1.522 61.770 63.200 0.154 0.000 0.327 301 S HN 0.176 nan 8.310 nan 0.000 0.532 302 L N 1.503 122.686 121.223 -0.066 0.000 2.549 302 L HA 0.026 4.365 4.340 -0.001 0.000 0.229 302 L C 1.848 178.647 176.870 -0.118 0.000 1.158 302 L CA 0.934 55.681 54.840 -0.154 0.000 0.842 302 L CB -0.443 41.449 42.059 -0.278 0.000 0.952 302 L HN 0.371 nan 8.230 nan 0.000 0.452 303 R N 1.573 121.988 120.500 -0.141 0.000 4.164 303 R HA 0.175 4.515 4.340 -0.001 0.000 0.195 303 R C -0.265 176.038 176.300 0.006 0.000 1.712 303 R CA -0.329 55.676 56.100 -0.159 0.000 1.457 303 R CB -0.356 29.740 30.300 -0.340 0.000 1.387 303 R HN 0.227 nan 8.270 nan 0.000 0.785 304 L N 1.500 122.754 121.223 0.052 0.000 2.514 304 L HA -0.049 4.290 4.340 -0.001 0.000 0.280 304 L C 1.529 178.472 176.870 0.122 0.000 1.223 304 L CA 0.055 54.963 54.840 0.113 0.000 0.864 304 L CB 0.940 43.075 42.059 0.127 0.000 1.118 304 L HN 0.444 nan 8.230 nan 0.000 0.494 305 S N 0.986 116.689 115.700 0.005 0.000 2.453 305 S HA 0.006 4.475 4.470 -0.001 0.000 0.231 305 S C -0.417 173.673 174.600 -0.851 0.000 1.005 305 S CA 0.907 58.844 58.200 -0.438 0.000 0.949 305 S CB -0.076 62.829 63.200 -0.493 0.000 0.774 305 S HN 0.423 nan 8.310 nan 0.000 0.510 306 Y N 0.705 121.060 120.300 0.092 0.000 2.361 306 Y HA 0.651 5.200 4.550 -0.001 0.000 0.328 306 Y C -0.469 175.416 175.900 -0.025 0.000 1.044 306 Y CA -1.255 56.910 58.100 0.109 0.000 1.085 306 Y CB 1.220 39.824 38.460 0.240 0.000 1.194 306 Y HN -0.006 nan 8.280 nan 0.000 0.438 307 L N 0.316 121.463 121.223 -0.126 0.000 2.869 307 L HA 0.792 5.131 4.340 -0.001 0.000 0.265 307 L C -3.366 173.131 176.870 -0.622 0.000 1.011 307 L CA -2.545 51.871 54.840 -0.705 0.000 0.913 307 L CB 2.246 44.055 42.059 -0.417 0.000 1.490 307 L HN 0.152 nan 8.230 nan 0.000 0.410 308 P HA 0.298 nan 4.420 nan 0.000 0.265 308 P C -1.341 175.871 177.300 -0.148 0.000 1.193 308 P CA 0.182 63.094 63.100 -0.312 0.000 0.765 308 P CB 0.475 31.956 31.700 -0.364 0.000 0.823 309 R N 3.642 124.139 120.500 -0.005 0.000 2.651 309 R HA 0.418 4.758 4.340 -0.001 0.000 0.278 309 R C -2.735 173.577 176.300 0.020 0.000 1.010 309 R CA -2.350 53.745 56.100 -0.009 0.000 0.896 309 R CB 1.609 31.917 30.300 0.013 0.000 1.211 309 R HN 0.240 nan 8.270 nan 0.000 0.456 310 P HA -0.055 nan 4.420 nan 0.000 0.263 310 P C -0.398 176.913 177.300 0.018 0.000 1.195 310 P CA 0.544 63.653 63.100 0.015 0.000 0.762 310 P CB 0.483 32.197 31.700 0.024 0.000 0.799 311 D N 1.674 122.082 120.400 0.013 0.000 2.441 311 D HA 0.179 4.819 4.640 -0.001 0.000 0.210 311 D C 1.365 177.657 176.300 -0.013 0.000 1.102 311 D CA 0.169 54.185 54.000 0.027 0.000 0.840 311 D CB -0.081 40.776 40.800 0.096 0.000 0.990 311 D HN 0.453 nan 8.370 nan 0.000 0.505 312 G N -0.625 108.144 108.800 -0.051 0.000 2.241 312 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.244 312 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.244 312 G C 1.207 176.010 174.900 -0.163 0.000 0.998 312 G CA 0.819 45.869 45.100 -0.083 0.000 0.621 312 G HN 0.384 nan 8.290 nan 0.000 0.519 313 T N -0.811 113.596 114.554 -0.244 0.000 3.138 313 T HA 0.371 4.720 4.350 -0.001 0.000 0.245 313 T C 1.809 176.052 174.700 -0.762 0.000 0.982 313 T CA 1.095 62.891 62.100 -0.507 0.000 1.134 313 T CB -0.046 68.427 68.868 -0.658 0.000 1.032 313 T HN 0.158 nan 8.240 nan 0.000 0.442 314 F N 0.955 120.651 119.950 -0.424 0.000 2.317 314 F HA 0.467 4.994 4.527 -0.001 0.000 0.290 314 F C 0.979 176.295 175.800 -0.807 0.000 1.075 314 F CA 0.351 57.791 58.000 -0.933 0.000 1.380 314 F CB 0.281 38.406 39.000 -1.460 0.000 1.093 314 F HN -0.026 nan 8.300 nan 0.000 0.524 315 I N 1.560 121.944 120.570 -0.310 0.000 2.503 315 I HA 0.075 4.244 4.170 -0.001 0.000 0.277 315 I C 1.176 177.230 176.117 -0.105 0.000 1.078 315 I CA -0.177 61.034 61.300 -0.148 0.000 1.184 315 I CB 0.798 38.775 38.000 -0.038 0.000 1.353 315 I HN 0.122 nan 8.210 nan 0.000 0.490 316 T N -0.119 114.361 114.554 -0.124 0.000 2.977 316 T HA -0.090 4.259 4.350 -0.001 0.000 0.271 316 T C 0.433 175.110 174.700 -0.038 0.000 1.105 316 T CA 1.047 63.089 62.100 -0.097 0.000 1.116 316 T CB 0.042 68.846 68.868 -0.107 0.000 0.878 316 T HN 0.554 nan 8.240 nan 0.000 0.509 317 D N -0.605 119.794 120.400 -0.001 0.000 2.725 317 D HA 0.202 4.841 4.640 -0.001 0.000 0.292 317 D C -1.834 174.516 176.300 0.084 0.000 1.288 317 D CA -0.704 53.318 54.000 0.036 0.000 0.784 317 D CB 0.923 41.743 40.800 0.034 0.000 1.308 317 D HN -0.013 nan 8.370 nan 0.000 0.429 318 D N 1.336 121.810 120.400 0.123 0.000 2.793 318 D HA -0.110 4.530 4.640 -0.001 0.000 0.230 318 D C 1.257 177.693 176.300 0.227 0.000 1.139 318 D CA 0.670 54.802 54.000 0.221 0.000 0.838 318 D CB 0.459 41.423 40.800 0.273 0.000 1.149 318 D HN 0.460 nan 8.370 nan 0.000 0.526 319 M N 3.462 123.184 119.600 0.204 0.000 2.267 319 M HA -0.233 4.247 4.480 -0.001 0.000 0.263 319 M C 1.142 177.586 176.300 0.239 0.000 1.063 319 M CA 1.174 56.617 55.300 0.238 0.000 1.090 319 M CB -0.184 32.543 32.600 0.211 0.000 1.392 319 M HN 0.521 nan 8.290 nan 0.000 0.422 320 Y N -0.257 120.128 120.300 0.142 0.000 2.314 320 Y HA -0.066 4.484 4.550 -0.001 0.000 0.293 320 Y C 2.566 178.543 175.900 0.128 0.000 1.129 320 Y CA 1.302 59.451 58.100 0.082 0.000 1.201 320 Y CB -0.652 37.775 38.460 -0.055 0.000 0.999 320 Y HN 0.207 nan 8.280 nan 0.000 0.541 321 A N -0.225 122.752 122.820 0.261 0.000 1.929 321 A HA -0.092 4.227 4.320 -0.001 0.000 0.216 321 A C 2.199 179.862 177.584 0.132 0.000 1.176 321 A CA 1.093 53.220 52.037 0.150 0.000 0.628 321 A CB -0.954 18.118 19.000 0.120 0.000 0.816 321 A HN 0.447 nan 8.150 nan 0.000 0.444 322 L N -0.257 121.071 121.223 0.175 0.000 2.042 322 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 322 L C 2.483 179.502 176.870 0.249 0.000 1.076 322 L CA 1.369 56.315 54.840 0.176 0.000 0.749 322 L CB -0.592 41.589 42.059 0.204 0.000 0.893 322 L HN 0.288 nan 8.230 nan 0.000 0.432 323 V N -0.759 119.366 119.914 0.351 0.000 2.453 323 V HA -0.193 3.926 4.120 -0.001 0.000 0.247 323 V C 2.528 178.803 176.094 0.302 0.000 1.048 323 V CA 1.397 63.987 62.300 0.482 0.000 1.049 323 V CB -0.706 31.387 31.823 0.450 0.000 0.672 323 V HN 0.387 nan 8.190 nan 0.000 0.457 324 R N 0.503 121.034 120.500 0.052 0.000 2.081 324 R HA -0.128 4.212 4.340 -0.001 0.000 0.235 324 R C 1.560 177.898 176.300 0.064 0.000 1.131 324 R CA 1.604 57.634 56.100 -0.117 0.000 0.960 324 R CB -0.359 29.787 30.300 -0.257 0.000 0.856 324 R HN 0.511 nan 8.270 nan 0.000 0.436 325 D N -0.634 119.794 120.400 0.047 0.000 2.324 325 D HA 0.072 4.711 4.640 -0.001 0.000 0.235 325 D C 0.918 177.170 176.300 -0.080 0.000 1.095 325 D CA 0.627 54.630 54.000 0.005 0.000 0.871 325 D CB 0.313 41.114 40.800 0.002 0.000 0.906 325 D HN 0.414 nan 8.370 nan 0.000 0.522 326 G N 1.577 110.289 108.800 -0.147 0.000 2.203 326 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.263 326 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.263 326 G C 0.445 174.856 174.900 -0.815 0.000 1.012 326 G CA 0.001 44.712 45.100 -0.647 0.000 0.749 326 G HN 0.358 nan 8.290 nan 0.000 0.512 327 K N 0.317 120.480 120.400 -0.395 0.000 2.737 327 K HA 0.413 4.733 4.320 -0.001 0.000 0.251 327 K C -0.059 176.510 176.600 -0.052 0.000 1.280 327 K CA -0.098 56.072 56.287 -0.195 0.000 1.219 327 K CB -0.209 32.259 32.500 -0.054 0.000 1.587 327 K HN 0.672 nan 8.250 nan 0.000 0.279 328 Y N -2.448 117.957 120.300 0.175 0.000 2.644 328 Y HA 0.655 5.204 4.550 -0.001 0.000 0.338 328 Y C -0.419 175.661 175.900 0.299 0.000 1.119 328 Y CA -2.277 55.964 58.100 0.235 0.000 1.060 328 Y CB 0.401 39.066 38.460 0.342 0.000 1.294 328 Y HN -0.002 nan 8.280 nan 0.000 0.472 329 A N 0.384 123.555 122.820 0.584 0.000 2.386 329 A HA 0.394 4.714 4.320 -0.001 0.000 0.248 329 A C -1.112 176.848 177.584 0.626 0.000 1.082 329 A CA -0.388 51.931 52.037 0.469 0.000 0.789 329 A CB -0.365 18.820 19.000 0.308 0.000 1.025 329 A HN 0.787 nan 8.150 nan 0.000 0.490 330 H N 0.387 119.600 119.070 0.237 0.000 2.821 330 H HA 0.447 5.002 4.556 -0.001 0.000 0.262 330 H C -0.074 175.365 175.328 0.184 0.000 1.402 330 H CA 0.096 56.261 56.048 0.194 0.000 1.293 330 H CB 0.233 30.055 29.762 0.101 0.000 1.533 330 H HN 0.574 nan 8.280 nan 0.000 0.528 331 V N 1.074 121.194 119.914 0.344 0.000 3.007 331 V HA 0.698 4.817 4.120 -0.001 0.000 0.311 331 V C -2.807 173.486 176.094 0.333 0.000 1.120 331 V CA -2.708 59.771 62.300 0.299 0.000 0.980 331 V CB 3.136 35.167 31.823 0.347 0.000 1.033 331 V HN 0.292 nan 8.190 nan 0.000 0.429 332 P HA 0.461 nan 4.420 nan 0.000 0.274 332 P C -0.627 176.966 177.300 0.490 0.000 1.231 332 P CA -0.002 63.312 63.100 0.357 0.000 0.790 332 P CB 1.665 33.578 31.700 0.354 0.000 0.951 333 V N -0.329 119.819 119.914 0.391 0.000 3.159 333 V HA 0.669 4.788 4.120 -0.001 0.000 0.308 333 V C -0.767 175.294 176.094 -0.055 0.000 1.190 333 V CA -1.100 61.334 62.300 0.222 0.000 1.037 333 V CB 2.159 34.014 31.823 0.053 0.000 1.060 333 V HN 0.348 nan 8.190 nan 0.000 0.437 334 I N 2.472 122.898 120.570 -0.240 0.000 2.498 334 I HA 0.671 4.840 4.170 -0.001 0.000 0.290 334 I C -1.077 174.969 176.117 -0.119 0.000 1.032 334 I CA -0.570 60.562 61.300 -0.280 0.000 1.073 334 I CB 2.083 39.720 38.000 -0.606 0.000 1.251 334 I HN 0.766 nan 8.210 nan 0.000 0.426 335 I N 4.719 125.253 120.570 -0.059 0.000 2.610 335 I HA 0.762 4.931 4.170 -0.001 0.000 0.289 335 I C -0.789 175.098 176.117 -0.383 0.000 1.163 335 I CA 0.061 61.267 61.300 -0.157 0.000 1.044 335 I CB 1.823 39.706 38.000 -0.195 0.000 1.251 335 I HN 0.681 nan 8.210 nan 0.000 0.424 336 G N 5.043 113.372 108.800 -0.785 0.000 2.866 336 G HA2 0.601 4.561 3.960 -0.001 0.000 0.289 336 G HA3 0.601 4.561 3.960 -0.001 0.000 0.289 336 G C -2.008 172.485 174.900 -0.679 0.000 1.396 336 G CA -0.368 43.755 45.100 -1.627 0.000 0.848 336 G HN 0.521 nan 8.290 nan 0.000 0.515 337 D N -1.030 119.161 120.400 -0.348 0.000 2.596 337 D HA 0.353 4.993 4.640 -0.001 0.000 0.262 337 D C -0.894 175.557 176.300 0.252 0.000 1.210 337 D CA -0.401 53.646 54.000 0.077 0.000 0.873 337 D CB 2.354 43.232 40.800 0.130 0.000 1.408 337 D HN 0.103 nan 8.370 nan 0.000 0.441 338 Q N 0.977 120.906 119.800 0.215 0.000 2.230 338 Q HA 0.240 4.579 4.340 -0.001 0.000 0.253 338 Q C 0.791 176.911 176.000 0.200 0.000 0.919 338 Q CA -0.239 55.685 55.803 0.201 0.000 0.908 338 Q CB 1.535 30.339 28.738 0.111 0.000 1.245 338 Q HN 0.538 nan 8.270 nan 0.000 0.437 339 N N 1.497 120.307 118.700 0.183 0.000 2.091 339 N HA -0.171 4.568 4.740 -0.001 0.000 0.193 339 N C -0.574 175.127 175.510 0.318 0.000 1.021 339 N CA 1.012 54.179 53.050 0.195 0.000 0.862 339 N CB 0.411 39.000 38.487 0.170 0.000 1.018 339 N HN 0.460 nan 8.380 nan 0.000 0.429 340 D N 0.636 121.192 120.400 0.260 0.000 2.683 340 D HA 0.075 4.714 4.640 -0.001 0.000 0.309 340 D C 0.358 176.808 176.300 0.251 0.000 1.238 340 D CA -0.147 53.989 54.000 0.226 0.000 0.936 340 D CB 0.879 41.760 40.800 0.136 0.000 1.001 340 D HN 0.227 nan 8.370 nan 0.000 0.505 341 E N 0.539 120.921 120.200 0.303 0.000 2.118 341 E HA -0.124 4.226 4.350 -0.001 0.000 0.195 341 E C 1.964 178.819 176.600 0.425 0.000 0.992 341 E CA 0.744 57.341 56.400 0.328 0.000 0.804 341 E CB 0.087 29.988 29.700 0.334 0.000 0.741 341 E HN 0.415 nan 8.360 nan 0.000 0.458 342 G N 1.320 110.343 108.800 0.372 0.000 2.623 342 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.214 342 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.214 342 G C 1.699 176.756 174.900 0.262 0.000 1.138 342 G CA 1.143 46.482 45.100 0.399 0.000 0.794 342 G HN 0.363 nan 8.290 nan 0.000 0.535 343 T N 0.223 114.851 114.554 0.124 0.000 2.699 343 T HA -0.185 4.164 4.350 -0.001 0.000 0.268 343 T C 2.254 177.049 174.700 0.159 0.000 1.036 343 T CA 1.247 63.394 62.100 0.077 0.000 1.147 343 T CB -0.334 68.617 68.868 0.139 0.000 0.862 343 T HN 0.039 nan 8.240 nan 0.000 0.446 344 L N 0.262 121.497 121.223 0.020 0.000 2.042 344 L HA 0.123 4.462 4.340 -0.001 0.000 0.210 344 L C 2.260 179.070 176.870 -0.100 0.000 1.076 344 L CA 1.584 56.300 54.840 -0.207 0.000 0.749 344 L CB -0.865 40.994 42.059 -0.333 0.000 0.893 344 L HN 0.276 nan 8.230 nan 0.000 0.432 345 F N -1.220 118.894 119.950 0.272 0.000 2.367 345 F HA 0.065 4.591 4.527 -0.001 0.000 0.298 345 F C 2.398 178.332 175.800 0.223 0.000 1.094 345 F CA 0.827 58.972 58.000 0.241 0.000 1.409 345 F CB -1.382 37.738 39.000 0.201 0.000 1.064 345 F HN 0.092 nan 8.300 nan 0.000 0.528 346 G N 0.300 109.313 108.800 0.355 0.000 2.471 346 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.219 346 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.219 346 G C 1.602 176.783 174.900 0.468 0.000 1.125 346 G CA 0.342 45.634 45.100 0.319 0.000 0.775 346 G HN 0.348 nan 8.290 nan 0.000 0.548 347 L N 1.053 122.545 121.223 0.449 0.000 2.549 347 L HA 0.013 4.353 4.340 -0.001 0.000 0.229 347 L C 2.315 179.325 176.870 0.233 0.000 1.158 347 L CA 0.353 55.363 54.840 0.283 0.000 0.842 347 L CB 0.045 42.229 42.059 0.209 0.000 0.952 347 L HN 0.122 nan 8.230 nan 0.000 0.452 348 S N -1.136 114.712 115.700 0.247 0.000 2.548 348 S HA 0.012 4.482 4.470 -0.001 0.000 0.215 348 S C 1.187 175.900 174.600 0.187 0.000 0.976 348 S CA 0.560 58.886 58.200 0.210 0.000 0.908 348 S CB 0.196 63.529 63.200 0.222 0.000 0.781 348 S HN 0.516 nan 8.310 nan 0.000 0.519 349 S N 0.584 116.349 115.700 0.108 0.000 2.740 349 S HA 0.378 4.847 4.470 -0.001 0.000 0.244 349 S C 0.560 175.173 174.600 0.022 0.000 1.101 349 S CA -0.459 57.740 58.200 -0.002 0.000 1.123 349 S CB -0.582 62.296 63.200 -0.536 0.000 1.012 349 S HN 0.272 nan 8.310 nan 0.000 0.491 350 L N 1.399 122.664 121.223 0.069 0.000 2.622 350 L HA 0.012 4.351 4.340 -0.001 0.000 0.233 350 L C 1.817 178.694 176.870 0.012 0.000 1.156 350 L CA 0.529 55.395 54.840 0.043 0.000 0.866 350 L CB -0.686 41.379 42.059 0.010 0.000 0.980 350 L HN 0.533 nan 8.230 nan 0.000 0.448 351 N N -0.933 117.770 118.700 0.004 0.000 2.412 351 N HA -0.037 4.702 4.740 -0.001 0.000 0.184 351 N C 0.325 175.819 175.510 -0.027 0.000 1.101 351 N CA 0.109 53.145 53.050 -0.024 0.000 0.881 351 N CB -0.205 38.245 38.487 -0.062 0.000 0.969 351 N HN 0.013 nan 8.380 nan 0.000 0.459 352 V N 1.829 121.723 119.914 -0.034 0.000 2.372 352 V HA 0.204 4.323 4.120 -0.001 0.000 0.261 352 V C 1.016 177.093 176.094 -0.028 0.000 1.055 352 V CA 0.303 62.566 62.300 -0.062 0.000 0.930 352 V CB 0.487 32.208 31.823 -0.171 0.000 1.031 352 V HN 0.544 nan 8.190 nan 0.000 0.479 353 T N -0.349 114.194 114.554 -0.018 0.000 2.959 353 T HA 0.129 4.479 4.350 -0.001 0.000 0.254 353 T C 0.734 175.436 174.700 0.004 0.000 1.003 353 T CA 0.480 62.581 62.100 0.002 0.000 0.950 353 T CB 0.460 69.329 68.868 0.002 0.000 1.090 353 T HN 0.653 nan 8.240 nan 0.000 0.503 354 T N -0.698 113.851 114.554 -0.009 0.000 2.949 354 T HA 0.468 4.817 4.350 -0.001 0.000 0.287 354 T C 0.221 174.915 174.700 -0.010 0.000 1.034 354 T CA -0.605 61.494 62.100 -0.002 0.000 1.018 354 T CB 1.706 70.573 68.868 -0.002 0.000 1.135 354 T HN -0.212 nan 8.240 nan 0.000 0.532 355 D N 0.722 121.127 120.400 0.008 0.000 2.117 355 D HA -0.042 4.598 4.640 -0.001 0.000 0.197 355 D C 2.299 178.594 176.300 -0.009 0.000 0.987 355 D CA 1.697 55.706 54.000 0.015 0.000 0.829 355 D CB -0.665 40.160 40.800 0.042 0.000 0.961 355 D HN 0.737 nan 8.370 nan 0.000 0.460 356 A N 0.749 123.566 122.820 -0.005 0.000 1.898 356 A HA -0.209 4.110 4.320 -0.001 0.000 0.216 356 A C 2.119 179.684 177.584 -0.031 0.000 1.181 356 A CA 1.318 53.351 52.037 -0.007 0.000 0.620 356 A CB -0.550 18.451 19.000 0.002 0.000 0.819 356 A HN 0.219 nan 8.150 nan 0.000 0.442 357 Q N -0.638 119.138 119.800 -0.040 0.000 2.119 357 Q HA -0.050 4.289 4.340 -0.001 0.000 0.201 357 Q C 2.396 178.327 176.000 -0.115 0.000 0.972 357 Q CA 1.198 56.972 55.803 -0.048 0.000 0.847 357 Q CB -0.355 28.360 28.738 -0.039 0.000 0.903 357 Q HN 0.683 nan 8.270 nan 0.000 0.433 358 A N 1.448 124.148 122.820 -0.201 0.000 1.898 358 A HA -0.204 4.116 4.320 -0.001 0.000 0.216 358 A C 2.057 179.189 177.584 -0.754 0.000 1.181 358 A CA 1.399 53.129 52.037 -0.511 0.000 0.620 358 A CB -0.510 18.238 19.000 -0.420 0.000 0.819 358 A HN 0.228 nan 8.150 nan 0.000 0.442 359 R N -0.280 120.034 120.500 -0.309 0.000 2.091 359 R HA -0.150 4.189 4.340 -0.001 0.000 0.238 359 R C 2.267 178.542 176.300 -0.042 0.000 1.136 359 R CA 1.593 57.644 56.100 -0.081 0.000 0.959 359 R CB -0.425 29.897 30.300 0.037 0.000 0.856 359 R HN 0.437 nan 8.270 nan 0.000 0.437 360 A N -0.063 122.729 122.820 -0.046 0.000 1.933 360 A HA -0.216 4.103 4.320 -0.001 0.000 0.218 360 A C 2.002 179.597 177.584 0.019 0.000 1.175 360 A CA 1.291 53.331 52.037 0.005 0.000 0.628 360 A CB -0.835 18.178 19.000 0.022 0.000 0.814 360 A HN 0.612 nan 8.150 nan 0.000 0.444 361 Y N -0.304 119.887 120.300 -0.181 0.000 2.242 361 Y HA -0.166 4.383 4.550 -0.002 0.000 0.291 361 Y C 1.828 177.660 175.900 -0.115 0.000 1.137 361 Y CA 1.331 59.315 58.100 -0.194 0.000 1.181 361 Y CB -0.419 37.868 38.460 -0.288 0.000 0.989 361 Y HN 0.289 nan 8.280 nan 0.000 0.527 362 F N 0.380 120.273 119.950 -0.095 0.000 2.146 362 F HA -0.083 4.444 4.527 -0.000 0.000 0.298 362 F C 2.233 177.958 175.800 -0.125 0.000 1.096 362 F CA 1.182 59.104 58.000 -0.130 0.000 1.275 362 F CB -1.069 38.030 39.000 0.164 0.000 1.008 362 F HN -0.028 nan 8.300 nan 0.000 0.480 363 K N 0.309 120.785 120.400 0.127 0.000 2.097 363 K HA -0.203 4.116 4.320 -0.001 0.000 0.206 363 K C 2.039 178.581 176.600 -0.097 0.000 1.049 363 K CA 1.577 57.889 56.287 0.043 0.000 0.933 363 K CB -0.379 32.143 32.500 0.037 0.000 0.717 363 K HN 0.453 nan 8.250 nan 0.000 0.442 364 Q N -0.023 119.684 119.800 -0.155 0.000 2.378 364 Q HA 0.017 4.356 4.340 -0.001 0.000 0.205 364 Q C 1.462 177.230 176.000 -0.387 0.000 0.954 364 Q CA 1.217 56.892 55.803 -0.212 0.000 0.901 364 Q CB 0.237 28.898 28.738 -0.128 0.000 0.981 364 Q HN -0.001 nan 8.270 nan 0.000 0.483 365 S N 0.185 115.535 115.700 -0.583 0.000 2.388 365 S HA 0.112 4.582 4.470 -0.001 0.000 0.223 365 S C -0.166 173.926 174.600 -0.847 0.000 1.034 365 S CA 0.276 57.936 58.200 -0.900 0.000 0.963 365 S CB 0.152 62.516 63.200 -1.394 0.000 0.827 365 S HN 0.370 nan 8.310 nan 0.000 0.481 366 F N 2.191 122.033 119.950 -0.181 0.000 2.319 366 F HA 0.427 4.954 4.527 -0.001 0.000 0.356 366 F C 1.197 176.840 175.800 -0.262 0.000 1.100 366 F CA -1.590 56.301 58.000 -0.182 0.000 1.220 366 F CB -0.449 38.491 39.000 -0.101 0.000 1.506 366 F HN 0.071 nan 8.300 nan 0.000 0.512 367 I N -1.852 118.569 120.570 -0.248 0.000 2.657 367 I HA -0.207 3.962 4.170 -0.001 0.000 0.261 367 I C 1.284 177.170 176.117 -0.385 0.000 1.212 367 I CA 1.639 62.728 61.300 -0.352 0.000 1.453 367 I CB -0.245 37.477 38.000 -0.463 0.000 1.092 367 I HN 0.421 nan 8.210 nan 0.000 0.452 368 H N 1.669 120.667 119.070 -0.120 0.000 2.551 368 H HA 0.479 5.034 4.556 -0.001 0.000 0.271 368 H C 0.812 175.968 175.328 -0.287 0.000 0.984 368 H CA 0.308 56.245 56.048 -0.185 0.000 1.164 368 H CB 0.078 29.716 29.762 -0.207 0.000 1.437 368 H HN 0.442 nan 8.280 nan 0.000 0.550 369 A N 1.987 124.663 122.820 -0.240 0.000 2.320 369 A HA 0.372 4.691 4.320 -0.001 0.000 0.287 369 A C 0.870 178.356 177.584 -0.162 0.000 1.181 369 A CA -0.364 51.460 52.037 -0.354 0.000 0.831 369 A CB 0.386 19.102 19.000 -0.474 0.000 1.102 369 A HN 0.335 nan 8.150 nan 0.000 0.513 370 S N 1.824 117.440 115.700 -0.140 0.000 2.624 370 S HA 0.151 4.620 4.470 -0.001 0.000 0.263 370 S C 0.377 174.962 174.600 -0.026 0.000 1.287 370 S CA -0.107 58.053 58.200 -0.067 0.000 0.990 370 S CB 0.601 63.766 63.200 -0.058 0.000 0.950 370 S HN 0.620 nan 8.310 nan 0.000 0.561 371 D N 1.098 121.496 120.400 -0.003 0.000 2.144 371 D HA -0.051 4.589 4.640 -0.001 0.000 0.199 371 D C 2.171 178.491 176.300 0.034 0.000 0.984 371 D CA 1.631 55.645 54.000 0.024 0.000 0.834 371 D CB -0.713 40.099 40.800 0.021 0.000 0.955 371 D HN 0.703 nan 8.370 nan 0.000 0.465 372 A N 1.078 123.908 122.820 0.018 0.000 1.933 372 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 372 A C 2.053 179.659 177.584 0.038 0.000 1.175 372 A CA 1.297 53.348 52.037 0.023 0.000 0.628 372 A CB -0.398 18.607 19.000 0.009 0.000 0.814 372 A HN 0.192 nan 8.150 nan 0.000 0.444 373 E N -0.462 119.755 120.200 0.029 0.000 2.152 373 E HA -0.069 4.281 4.350 -0.001 0.000 0.192 373 E C 1.703 178.397 176.600 0.158 0.000 0.983 373 E CA 0.645 57.089 56.400 0.074 0.000 0.818 373 E CB -0.096 29.596 29.700 -0.013 0.000 0.758 373 E HN 0.515 nan 8.360 nan 0.000 0.467 374 I N 1.779 122.427 120.570 0.130 0.000 2.439 374 I HA -0.182 3.987 4.170 -0.001 0.000 0.251 374 I C 1.588 177.804 176.117 0.164 0.000 1.139 374 I CA 1.133 62.548 61.300 0.192 0.000 1.438 374 I CB -0.829 37.284 38.000 0.187 0.000 1.085 374 I HN 0.054 nan 8.210 nan 0.000 0.427 375 D N 0.833 121.302 120.400 0.115 0.000 2.084 375 D HA -0.140 4.500 4.640 -0.001 0.000 0.194 375 D C 2.155 178.508 176.300 0.089 0.000 0.990 375 D CA 1.690 55.748 54.000 0.097 0.000 0.826 375 D CB -0.321 40.519 40.800 0.067 0.000 0.971 375 D HN 0.227 nan 8.370 nan 0.000 0.453 376 T N 1.401 115.999 114.554 0.073 0.000 2.720 376 T HA -0.153 4.196 4.350 -0.001 0.000 0.268 376 T C 1.956 176.680 174.700 0.040 0.000 1.037 376 T CA 0.582 62.711 62.100 0.048 0.000 1.144 376 T CB -0.358 68.533 68.868 0.037 0.000 0.864 376 T HN 0.017 nan 8.240 nan 0.000 0.444 377 L N 0.926 122.183 121.223 0.056 0.000 2.017 377 L HA 0.076 4.415 4.340 -0.001 0.000 0.208 377 L C 2.221 179.166 176.870 0.125 0.000 1.073 377 L CA 1.764 56.618 54.840 0.023 0.000 0.745 377 L CB -0.543 41.487 42.059 -0.048 0.000 0.894 377 L HN 0.257 nan 8.230 nan 0.000 0.432 378 M N -1.389 118.309 119.600 0.163 0.000 2.630 378 M HA -0.023 4.456 4.480 -0.001 0.000 0.254 378 M C 1.838 178.232 176.300 0.156 0.000 1.092 378 M CA 0.939 56.371 55.300 0.220 0.000 1.087 378 M CB -0.368 32.385 32.600 0.255 0.000 1.453 378 M HN 0.422 nan 8.290 nan 0.000 0.509 379 A N -0.104 122.775 122.820 0.099 0.000 2.044 379 A HA 0.353 4.672 4.320 -0.001 0.000 0.213 379 A C 2.259 179.855 177.584 0.021 0.000 1.169 379 A CA 1.007 53.080 52.037 0.060 0.000 0.724 379 A CB -0.241 18.785 19.000 0.043 0.000 0.840 379 A HN 0.412 nan 8.150 nan 0.000 0.463 380 A N -1.366 121.446 122.820 -0.013 0.000 1.935 380 A HA 0.261 4.580 4.320 -0.001 0.000 0.214 380 A C 0.442 177.867 177.584 -0.265 0.000 1.178 380 A CA 0.536 52.476 52.037 -0.161 0.000 0.640 380 A CB -0.257 18.597 19.000 -0.243 0.000 0.825 380 A HN 0.432 nan 8.150 nan 0.000 0.447 381 Y N 1.361 121.675 120.300 0.022 0.000 2.721 381 Y HA 0.381 4.930 4.550 -0.001 0.000 0.328 381 Y C 1.020 176.979 175.900 0.098 0.000 1.003 381 Y CA -0.364 57.772 58.100 0.059 0.000 1.275 381 Y CB 0.748 39.219 38.460 0.018 0.000 1.097 381 Y HN 0.251 nan 8.280 nan 0.000 0.514 382 T N -2.470 112.198 114.554 0.191 0.000 2.814 382 T HA 0.136 4.485 4.350 -0.001 0.000 0.284 382 T C 1.351 176.154 174.700 0.172 0.000 0.998 382 T CA -0.067 62.130 62.100 0.162 0.000 0.935 382 T CB 1.197 70.129 68.868 0.107 0.000 1.167 382 T HN 0.489 nan 8.240 nan 0.000 0.545 383 S N -1.237 114.544 115.700 0.135 0.000 2.558 383 S HA 0.047 4.516 4.470 -0.001 0.000 0.217 383 S C 0.590 175.250 174.600 0.100 0.000 0.975 383 S CA -0.103 58.168 58.200 0.119 0.000 0.912 383 S CB -0.550 62.707 63.200 0.095 0.000 0.776 383 S HN 0.798 nan 8.310 nan 0.000 0.526 384 D N 2.942 123.400 120.400 0.096 0.000 2.402 384 D HA -0.018 4.621 4.640 -0.001 0.000 0.268 384 D C 1.465 177.820 176.300 0.092 0.000 1.294 384 D CA -0.093 53.957 54.000 0.083 0.000 0.945 384 D CB 0.262 41.110 40.800 0.079 0.000 1.112 384 D HN 0.546 nan 8.370 nan 0.000 0.517 385 I N 1.559 122.177 120.570 0.080 0.000 2.567 385 I HA -0.217 3.952 4.170 -0.001 0.000 0.257 385 I C 1.685 177.857 176.117 0.092 0.000 1.184 385 I CA 1.339 62.690 61.300 0.084 0.000 1.451 385 I CB -0.732 37.310 38.000 0.070 0.000 1.089 385 I HN 0.319 nan 8.210 nan 0.000 0.441 386 T N -1.597 113.012 114.554 0.091 0.000 2.995 386 T HA -0.065 4.285 4.350 -0.001 0.000 0.269 386 T C 1.706 176.488 174.700 0.137 0.000 1.091 386 T CA 0.939 63.103 62.100 0.108 0.000 1.128 386 T CB -0.305 68.619 68.868 0.093 0.000 0.891 386 T HN 0.575 nan 8.240 nan 0.000 0.492 387 Q N 0.737 120.622 119.800 0.141 0.000 2.392 387 Q HA 0.324 4.664 4.340 -0.001 0.000 0.203 387 Q C 1.347 177.502 176.000 0.259 0.000 0.917 387 Q CA -0.014 55.902 55.803 0.189 0.000 0.939 387 Q CB 0.313 29.141 28.738 0.150 0.000 1.063 387 Q HN 0.682 nan 8.270 nan 0.000 0.516 388 G N 0.286 109.178 108.800 0.154 0.000 2.535 388 G HA2 0.268 4.227 3.960 -0.001 0.000 0.282 388 G HA3 0.268 4.227 3.960 -0.001 0.000 0.282 388 G C -0.847 173.882 174.900 -0.286 0.000 1.350 388 G CA -0.437 44.683 45.100 0.033 0.000 1.039 388 G HN 0.077 nan 8.290 nan 0.000 0.509 389 S N -0.361 114.978 115.700 -0.600 0.000 2.475 389 S HA 0.575 5.044 4.470 -0.001 0.000 0.298 389 S C -2.662 171.700 174.600 -0.396 0.000 1.119 389 S CA -1.404 56.253 58.200 -0.906 0.000 1.085 389 S CB 1.556 64.033 63.200 -1.205 0.000 1.028 389 S HN 0.201 nan 8.310 nan 0.000 0.489 390 P HA 0.023 nan 4.420 nan 0.000 0.256 390 P C -0.800 176.434 177.300 -0.110 0.000 1.173 390 P CA 0.345 63.376 63.100 -0.116 0.000 0.768 390 P CB -0.256 31.474 31.700 0.051 0.000 0.758 391 F N 2.787 122.778 119.950 0.068 0.000 2.563 391 F HA -0.010 4.516 4.527 -0.001 0.000 0.363 391 F C 1.525 177.356 175.800 0.052 0.000 1.123 391 F CA 0.716 58.746 58.000 0.050 0.000 1.307 391 F CB -0.204 38.798 39.000 0.004 0.000 1.115 391 F HN 0.454 nan 8.300 nan 0.000 0.592 392 D N 0.449 121.011 120.400 0.271 0.000 2.723 392 D HA -0.172 4.467 4.640 -0.001 0.000 0.236 392 D C 0.690 177.077 176.300 0.144 0.000 1.138 392 D CA 1.197 55.302 54.000 0.174 0.000 0.676 392 D CB -1.429 39.452 40.800 0.135 0.000 1.069 392 D HN 0.760 nan 8.370 nan 0.000 0.430 393 T N -3.556 111.095 114.554 0.162 0.000 3.200 393 T HA 0.482 4.832 4.350 -0.001 0.000 0.284 393 T C 1.280 176.161 174.700 0.302 0.000 1.009 393 T CA 0.568 62.778 62.100 0.182 0.000 0.907 393 T CB 1.155 70.122 68.868 0.164 0.000 1.120 393 T HN 0.610 nan 8.240 nan 0.000 0.534 394 G N 3.438 112.377 108.800 0.231 0.000 2.634 394 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.309 394 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.309 394 G C 0.694 175.685 174.900 0.151 0.000 1.265 394 G CA 0.732 45.956 45.100 0.207 0.000 0.998 394 G HN 1.048 nan 8.290 nan 0.000 0.551 395 I N -0.623 119.964 120.570 0.029 0.000 3.564 395 I HA 0.464 4.633 4.170 -0.001 0.000 0.294 395 I C 0.979 176.988 176.117 -0.181 0.000 1.289 395 I CA -0.238 60.988 61.300 -0.122 0.000 1.325 395 I CB -0.832 37.021 38.000 -0.245 0.000 1.039 395 I HN 0.209 nan 8.210 nan 0.000 0.474 396 F N 2.329 122.311 119.950 0.053 0.000 2.378 396 F HA 0.371 4.897 4.527 -0.001 0.000 0.319 396 F C 1.454 177.296 175.800 0.071 0.000 1.155 396 F CA -0.257 57.774 58.000 0.053 0.000 1.157 396 F CB 0.051 39.079 39.000 0.047 0.000 1.252 396 F HN 0.074 nan 8.300 nan 0.000 0.550 397 N N -1.164 117.698 118.700 0.271 0.000 2.909 397 N HA -0.201 4.539 4.740 -0.001 0.000 0.242 397 N C -0.177 175.466 175.510 0.222 0.000 0.975 397 N CA 0.812 53.990 53.050 0.215 0.000 0.921 397 N CB -1.359 37.270 38.487 0.237 0.000 1.112 397 N HN 0.604 nan 8.380 nan 0.000 0.581 398 A N 1.347 124.263 122.820 0.160 0.000 3.037 398 A HA 0.391 4.710 4.320 -0.001 0.000 0.272 398 A C 1.721 179.357 177.584 0.086 0.000 1.723 398 A CA -0.391 51.742 52.037 0.160 0.000 1.413 398 A CB -1.105 17.953 19.000 0.098 0.000 1.112 398 A HN 0.457 nan 8.150 nan 0.000 0.606 399 I N -0.282 120.305 120.570 0.028 0.000 2.916 399 I HA 0.010 4.179 4.170 -0.001 0.000 0.267 399 I C 0.801 176.894 176.117 -0.040 0.000 1.263 399 I CA 1.111 62.357 61.300 -0.090 0.000 1.471 399 I CB -0.708 37.110 38.000 -0.303 0.000 1.089 399 I HN 0.471 nan 8.210 nan 0.000 0.468 400 T N -3.653 110.931 114.554 0.050 0.000 2.792 400 T HA 0.450 4.799 4.350 -0.001 0.000 0.303 400 T C -2.595 172.167 174.700 0.102 0.000 1.310 400 T CA -1.166 60.972 62.100 0.064 0.000 1.007 400 T CB 1.740 70.654 68.868 0.077 0.000 1.335 400 T HN -0.303 nan 8.240 nan 0.000 0.504 401 P HA 0.115 nan 4.420 nan 0.000 0.229 401 P C 0.951 178.310 177.300 0.097 0.000 1.160 401 P CA 0.641 63.786 63.100 0.075 0.000 0.777 401 P CB 0.190 31.919 31.700 0.049 0.000 0.814 402 Q N -3.019 116.849 119.800 0.114 0.000 2.214 402 Q HA 0.165 4.504 4.340 -0.001 0.000 0.229 402 Q C 1.407 177.498 176.000 0.152 0.000 0.835 402 Q CA -0.148 55.726 55.803 0.118 0.000 0.953 402 Q CB -0.487 28.293 28.738 0.069 0.000 1.131 402 Q HN 0.248 nan 8.270 nan 0.000 0.501 403 F N 3.001 122.978 119.950 0.044 0.000 2.091 403 F HA -0.210 4.316 4.527 -0.001 0.000 0.299 403 F C 1.733 177.567 175.800 0.056 0.000 1.103 403 F CA 1.776 59.804 58.000 0.046 0.000 1.228 403 F CB 0.198 39.215 39.000 0.029 0.000 0.984 403 F HN -0.091 nan 8.300 nan 0.000 0.477 404 K N -0.317 119.986 120.400 -0.162 0.000 2.217 404 K HA -0.127 4.192 4.320 -0.001 0.000 0.202 404 K C 2.310 178.815 176.600 -0.158 0.000 1.051 404 K CA 1.001 57.123 56.287 -0.274 0.000 0.952 404 K CB -0.193 32.275 32.500 -0.053 0.000 0.736 404 K HN 0.293 nan 8.250 nan 0.000 0.453 405 R N 1.352 121.848 120.500 -0.006 0.000 2.055 405 R HA -0.009 4.330 4.340 -0.001 0.000 0.226 405 R C 2.145 178.491 176.300 0.077 0.000 1.135 405 R CA 0.982 57.149 56.100 0.113 0.000 0.959 405 R CB -0.140 30.278 30.300 0.196 0.000 0.854 405 R HN 0.075 nan 8.270 nan 0.000 0.431 406 I N 0.828 121.458 120.570 0.099 0.000 2.226 406 I HA -0.251 3.918 4.170 -0.001 0.000 0.245 406 I C 2.266 178.389 176.117 0.010 0.000 1.100 406 I CA 1.299 62.697 61.300 0.164 0.000 1.374 406 I CB -0.158 37.974 38.000 0.219 0.000 1.057 406 I HN 0.187 nan 8.210 nan 0.000 0.413 407 S N 0.722 116.332 115.700 -0.150 0.000 2.368 407 S HA -0.165 4.304 4.470 -0.001 0.000 0.225 407 S C 2.271 176.827 174.600 -0.074 0.000 1.030 407 S CA 1.312 59.413 58.200 -0.166 0.000 0.999 407 S CB -0.397 62.509 63.200 -0.490 0.000 0.844 407 S HN 0.545 nan 8.310 nan 0.000 0.459 408 A N 1.450 124.209 122.820 -0.100 0.000 1.877 408 A HA -0.045 4.274 4.320 -0.001 0.000 0.216 408 A C 2.154 179.792 177.584 0.090 0.000 1.186 408 A CA 1.377 53.479 52.037 0.108 0.000 0.620 408 A CB -0.809 18.368 19.000 0.295 0.000 0.822 408 A HN 0.462 nan 8.150 nan 0.000 0.443 409 L N -1.162 119.854 121.223 -0.346 0.000 1.994 409 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 409 L C 2.393 179.066 176.870 -0.328 0.000 1.071 409 L CA 1.331 55.659 54.840 -0.854 0.000 0.745 409 L CB -0.257 41.157 42.059 -1.076 0.000 0.892 409 L HN 0.316 nan 8.230 nan 0.000 0.431 410 L N 0.162 121.306 121.223 -0.131 0.000 2.042 410 L HA -0.132 4.208 4.340 -0.001 0.000 0.210 410 L C 2.568 179.456 176.870 0.029 0.000 1.076 410 L CA 2.070 56.892 54.840 -0.031 0.000 0.749 410 L CB -1.654 40.441 42.059 0.060 0.000 0.893 410 L HN 0.345 nan 8.230 nan 0.000 0.432 411 G N -1.430 107.470 108.800 0.167 0.000 2.402 411 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.216 411 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.216 411 G C 1.300 176.409 174.900 0.348 0.000 1.162 411 G CA 0.751 46.067 45.100 0.361 0.000 0.777 411 G HN 0.328 nan 8.290 nan 0.000 0.539 412 D N 0.020 120.585 120.400 0.276 0.000 2.097 412 D HA -0.070 4.569 4.640 -0.001 0.000 0.197 412 D C 2.394 178.830 176.300 0.227 0.000 0.984 412 D CA 0.500 54.688 54.000 0.314 0.000 0.826 412 D CB -0.329 40.700 40.800 0.383 0.000 0.973 412 D HN 0.233 nan 8.370 nan 0.000 0.460 413 L N 0.785 122.032 121.223 0.040 0.000 2.056 413 L HA -0.011 4.328 4.340 -0.001 0.000 0.207 413 L C 1.955 178.826 176.870 0.002 0.000 1.078 413 L CA 1.841 56.673 54.840 -0.013 0.000 0.749 413 L CB -0.719 41.215 42.059 -0.209 0.000 0.901 413 L HN -0.031 nan 8.230 nan 0.000 0.433 414 A N -2.465 120.217 122.820 -0.231 0.000 2.021 414 A HA 0.104 4.423 4.320 -0.001 0.000 0.216 414 A C 1.413 178.510 177.584 -0.812 0.000 1.163 414 A CA 1.410 53.060 52.037 -0.645 0.000 0.676 414 A CB -0.340 17.974 19.000 -1.143 0.000 0.818 414 A HN 0.487 nan 8.150 nan 0.000 0.453 415 F N -2.367 117.640 119.950 0.095 0.000 1.965 415 F HA 0.128 4.655 4.527 -0.001 0.000 0.237 415 F C 2.367 178.249 175.800 0.136 0.000 1.132 415 F CA 0.798 58.858 58.000 0.101 0.000 1.272 415 F CB -0.704 38.378 39.000 0.137 0.000 1.657 415 F HN -0.094 nan 8.300 nan 0.000 0.525 416 T N 2.138 116.960 114.554 0.447 0.000 2.684 416 T HA -0.124 4.225 4.350 -0.001 0.000 0.267 416 T C 2.002 176.921 174.700 0.366 0.000 1.036 416 T CA 1.714 64.043 62.100 0.381 0.000 1.148 416 T CB -0.486 68.638 68.868 0.426 0.000 0.863 416 T HN 0.084 nan 8.240 nan 0.000 0.436 417 L N 0.172 121.650 121.223 0.425 0.000 2.375 417 L HA 0.236 4.575 4.340 -0.001 0.000 0.215 417 L C 2.934 180.053 176.870 0.415 0.000 1.108 417 L CA 0.402 55.560 54.840 0.530 0.000 0.830 417 L CB -0.535 41.955 42.059 0.718 0.000 0.959 417 L HN 0.226 nan 8.230 nan 0.000 0.457 418 A N 0.681 123.665 122.820 0.274 0.000 1.933 418 A HA -0.233 4.086 4.320 -0.001 0.000 0.218 418 A C 2.427 179.991 177.584 -0.034 0.000 1.175 418 A CA 1.593 53.603 52.037 -0.046 0.000 0.628 418 A CB -0.515 18.493 19.000 0.014 0.000 0.814 418 A HN 0.353 nan 8.150 nan 0.000 0.444 419 R N -0.290 120.242 120.500 0.053 0.000 2.091 419 R HA -0.180 4.160 4.340 -0.001 0.000 0.238 419 R C 2.394 178.740 176.300 0.077 0.000 1.136 419 R CA 1.800 57.919 56.100 0.032 0.000 0.959 419 R CB -0.352 29.960 30.300 0.022 0.000 0.856 419 R HN 0.544 nan 8.270 nan 0.000 0.437 420 R N -0.697 119.874 120.500 0.118 0.000 2.081 420 R HA -0.222 4.117 4.340 -0.001 0.000 0.235 420 R C 2.173 178.585 176.300 0.187 0.000 1.131 420 R CA 1.897 58.046 56.100 0.082 0.000 0.960 420 R CB -0.553 29.776 30.300 0.048 0.000 0.856 420 R HN 0.340 nan 8.270 nan 0.000 0.436 421 Y N 0.283 120.703 120.300 0.199 0.000 2.128 421 Y HA -0.283 4.266 4.550 -0.001 0.000 0.284 421 Y C 1.919 177.906 175.900 0.145 0.000 1.154 421 Y CA 2.084 60.296 58.100 0.188 0.000 1.149 421 Y CB -0.550 37.775 38.460 -0.224 0.000 0.976 421 Y HN 0.160 nan 8.280 nan 0.000 0.505 422 F N 0.122 120.128 119.950 0.093 0.000 2.095 422 F HA -0.259 4.267 4.527 -0.001 0.000 0.298 422 F C 1.868 177.669 175.800 0.003 0.000 1.104 422 F CA 1.857 59.857 58.000 -0.000 0.000 1.232 422 F CB -0.656 38.231 39.000 -0.188 0.000 0.987 422 F HN 0.029 nan 8.300 nan 0.000 0.475 423 L N 0.163 121.314 121.223 -0.120 0.000 2.083 423 L HA -0.236 4.104 4.340 -0.001 0.000 0.209 423 L C 2.047 178.803 176.870 -0.190 0.000 1.083 423 L CA 1.836 56.486 54.840 -0.316 0.000 0.752 423 L CB -0.917 40.738 42.059 -0.672 0.000 0.899 423 L HN 0.226 nan 8.230 nan 0.000 0.433 424 N N -1.493 117.135 118.700 -0.119 0.000 2.309 424 N HA -0.165 4.574 4.740 -0.001 0.000 0.182 424 N C 1.486 176.787 175.510 -0.348 0.000 1.018 424 N CA 0.952 53.886 53.050 -0.194 0.000 0.876 424 N CB 0.066 38.398 38.487 -0.259 0.000 0.972 424 N HN 0.294 nan 8.380 nan 0.000 0.434 425 Y N -1.140 119.035 120.300 -0.208 0.000 2.522 425 Y HA 0.108 4.657 4.550 -0.001 0.000 0.277 425 Y C 0.174 175.988 175.900 -0.142 0.000 1.104 425 Y CA -0.409 57.601 58.100 -0.150 0.000 1.260 425 Y CB -0.009 38.383 38.460 -0.115 0.000 1.151 425 Y HN 0.002 nan 8.280 nan 0.000 0.539 426 Y N 2.652 122.735 120.300 -0.362 0.000 2.632 426 Y HA 0.006 4.556 4.550 -0.001 0.000 0.329 426 Y C 0.556 176.211 175.900 -0.408 0.000 1.174 426 Y CA -0.013 57.691 58.100 -0.661 0.000 1.469 426 Y CB 0.478 38.136 38.460 -1.338 0.000 1.242 426 Y HN 0.138 nan 8.280 nan 0.000 0.540 427 Q N 4.446 123.738 119.800 -0.847 0.000 2.110 427 Q HA 0.203 4.542 4.340 -0.001 0.000 0.232 427 Q C 1.498 176.998 176.000 -0.834 0.000 0.810 427 Q CA 0.521 55.982 55.803 -0.569 0.000 1.083 427 Q CB 1.051 29.666 28.738 -0.204 0.000 1.193 427 Q HN 1.066 nan 8.270 nan 0.000 0.471 428 G N 0.216 107.964 108.800 -1.754 0.000 2.443 428 G HA2 0.183 4.143 3.960 -0.001 0.000 0.219 428 G HA3 0.183 4.143 3.960 -0.001 0.000 0.219 428 G C 0.655 175.249 174.900 -0.509 0.000 1.131 428 G CA 0.832 45.163 45.100 -1.281 0.000 0.775 428 G HN 0.439 nan 8.290 nan 0.000 0.547 429 G N -1.902 106.731 108.800 -0.278 0.000 2.428 429 G HA2 0.411 4.371 3.960 -0.001 0.000 0.304 429 G HA3 0.411 4.371 3.960 -0.001 0.000 0.304 429 G C -0.939 173.983 174.900 0.037 0.000 1.303 429 G CA -0.242 44.858 45.100 -0.000 0.000 0.825 429 G HN 0.113 nan 8.290 nan 0.000 0.484 430 T N 1.329 115.911 114.554 0.046 0.000 2.928 430 T HA 0.380 4.730 4.350 -0.001 0.000 0.305 430 T C 0.105 174.737 174.700 -0.113 0.000 1.035 430 T CA 0.451 62.514 62.100 -0.061 0.000 1.145 430 T CB 0.441 69.276 68.868 -0.055 0.000 0.963 430 T HN 0.443 nan 8.240 nan 0.000 0.545 431 K N 1.812 122.049 120.400 -0.271 0.000 2.259 431 K HA 0.565 4.884 4.320 -0.001 0.000 0.252 431 K C -1.393 174.889 176.600 -0.530 0.000 0.936 431 K CA -0.710 55.432 56.287 -0.242 0.000 0.810 431 K CB 1.596 34.059 32.500 -0.061 0.000 1.143 431 K HN 0.503 nan 8.250 nan 0.000 0.427 432 Y N -0.290 119.943 120.300 -0.112 0.000 2.477 432 Y HA 0.439 4.988 4.550 -0.001 0.000 0.347 432 Y C -0.097 175.853 175.900 0.084 0.000 0.981 432 Y CA -0.716 57.283 58.100 -0.168 0.000 1.033 432 Y CB 2.629 40.591 38.460 -0.831 0.000 1.245 432 Y HN 0.489 nan 8.280 nan 0.000 0.455 433 S N 3.239 119.307 115.700 0.614 0.000 2.549 433 S HA 0.844 5.313 4.470 -0.001 0.000 0.280 433 S C -1.620 173.354 174.600 0.623 0.000 1.109 433 S CA -0.581 57.878 58.200 0.431 0.000 0.905 433 S CB 0.586 63.875 63.200 0.149 0.000 1.081 433 S HN 0.495 nan 8.310 nan 0.000 0.477 434 F N 2.353 122.545 119.950 0.402 0.000 2.588 434 F HA 0.910 5.436 4.527 -0.001 0.000 0.314 434 F C -1.588 174.297 175.800 0.141 0.000 1.069 434 F CA -1.374 56.722 58.000 0.160 0.000 0.931 434 F CB 1.246 40.306 39.000 0.100 0.000 1.260 434 F HN 0.428 nan 8.300 nan 0.000 0.465 435 L N 2.548 123.940 121.223 0.282 0.000 2.457 435 L HA 0.554 4.894 4.340 -0.001 0.000 0.266 435 L C -0.771 176.214 176.870 0.191 0.000 0.979 435 L CA -0.206 54.764 54.840 0.216 0.000 0.857 435 L CB 1.446 43.587 42.059 0.137 0.000 1.213 435 L HN 0.891 nan 8.230 nan 0.000 0.418 436 S N 4.005 119.873 115.700 0.281 0.000 2.537 436 S HA 0.501 4.971 4.470 -0.001 0.000 0.275 436 S C 0.335 175.013 174.600 0.131 0.000 1.272 436 S CA -0.321 57.987 58.200 0.180 0.000 1.050 436 S CB 0.472 63.831 63.200 0.264 0.000 0.961 436 S HN 0.716 nan 8.310 nan 0.000 0.496 437 K N 3.641 124.098 120.400 0.095 0.000 2.706 437 K HA 0.133 4.453 4.320 -0.001 0.000 0.203 437 K C 1.232 177.866 176.600 0.058 0.000 1.102 437 K CA -0.218 56.127 56.287 0.097 0.000 1.058 437 K CB 0.377 32.952 32.500 0.124 0.000 0.779 437 K HN 0.679 nan 8.250 nan 0.000 0.483 438 Q N 0.600 120.411 119.800 0.019 0.000 2.152 438 Q HA -0.112 4.228 4.340 -0.001 0.000 0.206 438 Q C 0.659 176.628 176.000 -0.052 0.000 0.985 438 Q CA 1.335 57.096 55.803 -0.069 0.000 0.863 438 Q CB 0.215 28.851 28.738 -0.169 0.000 0.904 438 Q HN 0.167 nan 8.270 nan 0.000 0.422 439 L N 0.866 122.106 121.223 0.028 0.000 2.791 439 L HA 0.219 4.558 4.340 -0.001 0.000 0.239 439 L C -0.023 176.897 176.870 0.084 0.000 1.203 439 L CA 0.238 55.125 54.840 0.078 0.000 1.002 439 L CB 0.355 42.516 42.059 0.170 0.000 1.295 439 L HN -0.107 nan 8.230 nan 0.000 0.504 440 S N 0.505 116.239 115.700 0.056 0.000 2.563 440 S HA 0.320 4.790 4.470 -0.001 0.000 0.294 440 S C 1.424 176.042 174.600 0.031 0.000 1.279 440 S CA 0.906 59.137 58.200 0.052 0.000 1.069 440 S CB 0.305 63.526 63.200 0.035 0.000 0.828 440 S HN 0.721 nan 8.310 nan 0.000 0.497 441 G N 1.633 110.449 108.800 0.028 0.000 2.232 441 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.226 441 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.226 441 G C -0.017 174.894 174.900 0.018 0.000 0.996 441 G CA -0.099 44.997 45.100 -0.007 0.000 0.626 441 G HN 0.704 nan 8.290 nan 0.000 0.509 442 L N 4.441 125.704 121.223 0.066 0.000 2.534 442 L HA 0.433 4.772 4.340 -0.001 0.000 0.271 442 L C -1.251 175.662 176.870 0.071 0.000 1.178 442 L CA -1.622 53.271 54.840 0.088 0.000 0.907 442 L CB -0.089 42.070 42.059 0.167 0.000 1.164 442 L HN 0.133 nan 8.230 nan 0.000 0.482 443 P HA 0.017 nan 4.420 nan 0.000 0.265 443 P C 0.908 178.231 177.300 0.039 0.000 1.193 443 P CA 0.072 63.197 63.100 0.041 0.000 0.765 443 P CB 1.175 32.888 31.700 0.022 0.000 0.823 444 V N 1.759 121.717 119.914 0.073 0.000 0.449 444 V HA -0.356 3.763 4.120 -0.001 0.000 0.092 444 V C 1.959 178.158 176.094 0.176 0.000 2.531 444 V CA 2.369 64.722 62.300 0.089 0.000 3.708 444 V CB -1.919 29.869 31.823 -0.057 0.000 0.981 444 V HN 0.533 nan 8.190 nan 0.000 1.031 445 L N -0.537 120.742 121.223 0.093 0.000 2.470 445 L HA 0.580 4.920 4.340 -0.001 0.000 0.219 445 L C 1.675 178.672 176.870 0.211 0.000 1.071 445 L CA 0.870 55.783 54.840 0.121 0.000 0.850 445 L CB -0.018 41.997 42.059 -0.074 0.000 1.040 445 L HN 0.867 nan 8.230 nan 0.000 0.475 446 G N 0.830 109.749 108.800 0.198 0.000 2.564 446 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.273 446 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.273 446 G C 0.135 175.207 174.900 0.286 0.000 1.242 446 G CA 0.104 45.323 45.100 0.198 0.000 0.951 446 G HN 0.144 nan 8.290 nan 0.000 0.564 447 T N 2.508 117.188 114.554 0.210 0.000 3.455 447 T HA 0.477 4.826 4.350 -0.001 0.000 0.286 447 T C 0.454 175.242 174.700 0.146 0.000 1.157 447 T CA 0.672 62.860 62.100 0.147 0.000 1.090 447 T CB -0.946 67.993 68.868 0.118 0.000 1.112 447 T HN 0.752 nan 8.240 nan 0.000 0.779 448 F N 0.396 120.414 119.950 0.113 0.000 2.440 448 F HA 0.444 4.970 4.527 -0.001 0.000 0.323 448 F C 0.724 176.585 175.800 0.100 0.000 1.192 448 F CA -1.592 56.468 58.000 0.100 0.000 1.252 448 F CB 0.122 39.148 39.000 0.044 0.000 1.214 448 F HN 0.347 nan 8.300 nan 0.000 0.578 449 H N 0.722 119.908 119.070 0.193 0.000 3.046 449 H HA 0.355 4.910 4.556 -0.001 0.000 0.303 449 H C 0.997 176.331 175.328 0.011 0.000 1.002 449 H CA 0.798 56.870 56.048 0.041 0.000 1.460 449 H CB 0.201 30.035 29.762 0.120 0.000 1.493 449 H HN 0.983 nan 8.280 nan 0.000 0.559 450 G N 3.720 112.214 108.800 -0.510 0.000 2.213 450 G HA2 -0.407 3.552 3.960 -0.001 0.000 0.236 450 G HA3 -0.407 3.552 3.960 -0.001 0.000 0.236 450 G C 1.370 176.044 174.900 -0.378 0.000 0.991 450 G CA 0.702 45.540 45.100 -0.437 0.000 0.629 450 G HN 0.814 nan 8.290 nan 0.000 0.517 451 N N 1.675 120.002 118.700 -0.622 0.000 2.364 451 N HA -0.050 4.689 4.740 -0.001 0.000 0.183 451 N C 1.609 176.879 175.510 -0.401 0.000 1.022 451 N CA 1.902 54.535 53.050 -0.694 0.000 0.883 451 N CB -0.361 37.446 38.487 -1.134 0.000 0.965 451 N HN 0.476 nan 8.380 nan 0.000 0.438 452 D N 0.791 120.973 120.400 -0.363 0.000 2.218 452 D HA -0.158 4.482 4.640 -0.001 0.000 0.204 452 D C 1.741 177.731 176.300 -0.515 0.000 0.976 452 D CA 0.502 54.190 54.000 -0.521 0.000 0.853 452 D CB -0.237 39.971 40.800 -0.987 0.000 0.939 452 D HN 0.312 nan 8.370 nan 0.000 0.481 453 I N 1.251 121.572 120.570 -0.414 0.000 2.264 453 I HA -0.215 3.955 4.170 -0.001 0.000 0.248 453 I C 2.596 178.541 176.117 -0.288 0.000 1.111 453 I CA 0.624 61.733 61.300 -0.319 0.000 1.382 453 I CB -0.650 37.231 38.000 -0.198 0.000 1.060 453 I HN 0.049 nan 8.210 nan 0.000 0.418 454 I N -0.433 119.887 120.570 -0.418 0.000 2.142 454 I HA -0.286 3.884 4.170 -0.001 0.000 0.240 454 I C 2.162 177.929 176.117 -0.584 0.000 1.078 454 I CA 1.766 62.730 61.300 -0.560 0.000 1.343 454 I CB -0.523 36.782 38.000 -1.158 0.000 1.046 454 I HN 0.241 nan 8.210 nan 0.000 0.405 455 W N 0.419 121.732 121.300 0.021 0.000 3.180 455 W HA 0.044 4.703 4.660 -0.001 0.000 0.254 455 W C 2.352 178.891 176.519 0.033 0.000 1.318 455 W CA -0.130 57.246 57.345 0.053 0.000 1.608 455 W CB -0.250 29.286 29.460 0.126 0.000 1.124 455 W HN 0.206 nan 8.180 nan 0.000 0.694 456 Q N 0.035 119.838 119.800 0.004 0.000 2.402 456 Q HA -0.050 4.289 4.340 -0.001 0.000 0.231 456 Q C 0.790 176.686 176.000 -0.174 0.000 0.888 456 Q CA 1.014 56.790 55.803 -0.045 0.000 0.938 456 Q CB 0.424 29.092 28.738 -0.117 0.000 1.086 456 Q HN 0.131 nan 8.270 nan 0.000 0.543 457 D N -1.442 118.765 120.400 -0.323 0.000 2.480 457 D HA 0.049 4.689 4.640 -0.001 0.000 0.243 457 D C 0.404 176.329 176.300 -0.625 0.000 1.120 457 D CA 0.260 53.937 54.000 -0.539 0.000 0.835 457 D CB 0.388 40.699 40.800 -0.816 0.000 1.204 457 D HN 0.194 nan 8.370 nan 0.000 0.513 458 Y N 0.304 120.530 120.300 -0.124 0.000 2.664 458 Y HA 0.403 4.952 4.550 -0.001 0.000 0.278 458 Y C 0.961 176.821 175.900 -0.067 0.000 1.130 458 Y CA 0.083 58.116 58.100 -0.112 0.000 1.260 458 Y CB 0.990 39.354 38.460 -0.160 0.000 1.369 458 Y HN -0.256 nan 8.280 nan 0.000 0.499 459 L N -0.569 120.714 121.223 0.099 0.000 2.303 459 L HA 0.645 4.985 4.340 -0.001 0.000 0.256 459 L C -1.128 175.910 176.870 0.280 0.000 1.034 459 L CA -1.375 53.569 54.840 0.174 0.000 0.832 459 L CB 2.416 44.604 42.059 0.214 0.000 1.403 459 L HN -0.456 nan 8.230 nan 0.000 0.419 460 V N 0.471 120.541 119.914 0.260 0.000 2.394 460 V HA 0.802 4.921 4.120 -0.001 0.000 0.282 460 V C 0.357 176.570 176.094 0.198 0.000 1.031 460 V CA -0.141 62.279 62.300 0.199 0.000 0.881 460 V CB 1.097 32.974 31.823 0.089 0.000 0.982 460 V HN 0.904 nan 8.190 nan 0.000 0.451 461 G N 2.097 110.953 108.800 0.093 0.000 2.766 461 G HA2 0.476 4.435 3.960 -0.001 0.000 0.288 461 G HA3 0.476 4.435 3.960 -0.001 0.000 0.288 461 G C 0.760 175.499 174.900 -0.268 0.000 1.408 461 G CA 0.230 45.184 45.100 -0.243 0.000 0.852 461 G HN 0.707 nan 8.290 nan 0.000 0.487 462 S N -1.020 114.472 115.700 -0.348 0.000 2.387 462 S HA -0.102 4.367 4.470 -0.001 0.000 0.230 462 S C 2.354 176.763 174.600 -0.317 0.000 1.035 462 S CA 2.089 60.127 58.200 -0.270 0.000 1.014 462 S CB -0.678 62.375 63.200 -0.245 0.000 0.836 462 S HN 1.270 nan 8.310 nan 0.000 0.466 463 G N 0.878 109.430 108.800 -0.413 0.000 2.484 463 G HA2 -0.046 3.914 3.960 -0.001 0.000 0.218 463 G HA3 -0.046 3.914 3.960 -0.001 0.000 0.218 463 G C 1.477 176.028 174.900 -0.582 0.000 1.130 463 G CA 0.702 45.472 45.100 -0.550 0.000 0.784 463 G HN 0.567 nan 8.290 nan 0.000 0.543 464 S N 0.119 115.694 115.700 -0.208 0.000 2.402 464 S HA -0.144 4.325 4.470 -0.001 0.000 0.233 464 S C 2.369 176.832 174.600 -0.227 0.000 1.030 464 S CA 1.108 59.253 58.200 -0.093 0.000 1.003 464 S CB -0.198 63.013 63.200 0.020 0.000 0.813 464 S HN 0.200 nan 8.310 nan 0.000 0.477 465 V N 1.508 121.264 119.914 -0.263 0.000 2.720 465 V HA -0.111 4.008 4.120 -0.001 0.000 0.256 465 V C 1.842 177.747 176.094 -0.315 0.000 1.082 465 V CA 1.106 63.265 62.300 -0.235 0.000 1.101 465 V CB -0.531 31.176 31.823 -0.193 0.000 0.693 465 V HN 0.432 nan 8.190 nan 0.000 0.479 466 I N -1.316 118.927 120.570 -0.546 0.000 2.499 466 I HA -0.013 4.156 4.170 -0.001 0.000 0.243 466 I C 2.347 177.843 176.117 -1.034 0.000 1.085 466 I CA 1.245 62.133 61.300 -0.688 0.000 1.422 466 I CB -1.254 36.168 38.000 -0.963 0.000 1.165 466 I HN 0.264 nan 8.210 nan 0.000 0.440 467 Y N 1.651 121.413 120.300 -0.897 0.000 2.403 467 Y HA -0.140 4.409 4.550 -0.001 0.000 0.291 467 Y C 2.130 177.618 175.900 -0.687 0.000 1.143 467 Y CA 0.899 58.343 58.100 -1.094 0.000 1.257 467 Y CB -1.264 36.915 38.460 -0.467 0.000 0.984 467 Y HN 0.372 nan 8.280 nan 0.000 0.550 468 N N -1.062 117.466 118.700 -0.287 0.000 2.831 468 N HA -0.022 4.718 4.740 -0.001 0.000 0.233 468 N C 1.282 176.745 175.510 -0.079 0.000 1.031 468 N CA 0.389 53.373 53.050 -0.111 0.000 1.198 468 N CB -0.184 38.266 38.487 -0.062 0.000 1.595 468 N HN -0.016 nan 8.380 nan 0.000 0.588 469 N N 1.702 120.345 118.700 -0.094 0.000 2.027 469 N HA -0.217 4.522 4.740 -0.001 0.000 0.200 469 N C 1.599 177.113 175.510 0.008 0.000 1.042 469 N CA 1.935 54.954 53.050 -0.051 0.000 0.871 469 N CB -0.566 37.872 38.487 -0.081 0.000 1.063 469 N HN 0.289 nan 8.380 nan 0.000 0.438 470 A N 0.173 122.997 122.820 0.007 0.000 1.908 470 A HA -0.105 4.215 4.320 -0.001 0.000 0.218 470 A C 1.827 179.607 177.584 0.326 0.000 1.181 470 A CA 1.237 53.371 52.037 0.162 0.000 0.627 470 A CB -0.807 18.367 19.000 0.289 0.000 0.818 470 A HN 0.223 nan 8.150 nan 0.000 0.445 471 F N -0.158 119.813 119.950 0.035 0.000 2.186 471 F HA -0.019 4.507 4.527 -0.001 0.000 0.299 471 F C 2.171 177.993 175.800 0.037 0.000 1.090 471 F CA 0.079 58.104 58.000 0.041 0.000 1.307 471 F CB -0.940 38.061 39.000 0.001 0.000 1.019 471 F HN 0.134 nan 8.300 nan 0.000 0.489 472 I N -0.217 120.471 120.570 0.196 0.000 2.252 472 I HA -0.264 3.905 4.170 -0.001 0.000 0.245 472 I C 2.580 178.744 176.117 0.079 0.000 1.102 472 I CA 1.183 62.539 61.300 0.093 0.000 1.385 472 I CB -0.649 37.381 38.000 0.050 0.000 1.064 472 I HN 0.035 nan 8.210 nan 0.000 0.414 473 A N 0.498 123.373 122.820 0.092 0.000 1.930 473 A HA -0.244 4.075 4.320 -0.001 0.000 0.217 473 A C 2.202 179.837 177.584 0.085 0.000 1.175 473 A CA 1.304 53.380 52.037 0.064 0.000 0.627 473 A CB -0.877 18.154 19.000 0.052 0.000 0.815 473 A HN 0.426 nan 8.150 nan 0.000 0.443 474 F N 1.039 120.959 119.950 -0.049 0.000 2.134 474 F HA -0.052 4.474 4.527 -0.001 0.000 0.299 474 F C 2.498 178.265 175.800 -0.056 0.000 1.097 474 F CA 0.942 58.886 58.000 -0.093 0.000 1.264 474 F CB -0.512 38.402 39.000 -0.144 0.000 1.001 474 F HN 0.241 nan 8.300 nan 0.000 0.479 475 A N 0.133 122.933 122.820 -0.034 0.000 1.930 475 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 475 A C 2.185 179.700 177.584 -0.114 0.000 1.175 475 A CA 1.779 53.745 52.037 -0.119 0.000 0.627 475 A CB -0.812 18.163 19.000 -0.040 0.000 0.815 475 A HN 0.520 nan 8.150 nan 0.000 0.443 476 N N -0.205 118.458 118.700 -0.062 0.000 2.148 476 N HA -0.076 4.663 4.740 -0.001 0.000 0.186 476 N C 0.248 175.720 175.510 -0.063 0.000 1.031 476 N CA 1.502 54.525 53.050 -0.046 0.000 0.848 476 N CB -0.085 38.392 38.487 -0.016 0.000 1.005 476 N HN 0.444 nan 8.380 nan 0.000 0.427 477 D N 0.441 120.802 120.400 -0.065 0.000 2.469 477 D HA 0.211 4.851 4.640 -0.001 0.000 0.213 477 D C 0.562 176.809 176.300 -0.087 0.000 1.135 477 D CA -0.094 53.872 54.000 -0.056 0.000 0.834 477 D CB 1.112 41.901 40.800 -0.017 0.000 1.009 477 D HN 0.091 nan 8.370 nan 0.000 0.507 478 L N 1.028 122.121 121.223 -0.218 0.000 4.179 478 L HA -0.227 4.113 4.340 -0.001 0.000 0.418 478 L C -0.413 176.470 176.870 0.022 0.000 1.168 478 L CA 0.680 55.303 54.840 -0.362 0.000 0.972 478 L CB -1.283 40.636 42.059 -0.234 0.000 2.005 478 L HN 0.056 nan 8.230 nan 0.000 0.935 479 D N -0.598 119.853 120.400 0.085 0.000 2.375 479 D HA 0.270 4.910 4.640 -0.001 0.000 0.241 479 D C -1.368 174.926 176.300 -0.010 0.000 1.361 479 D CA -1.574 52.470 54.000 0.074 0.000 0.995 479 D CB 1.614 42.454 40.800 0.067 0.000 1.312 479 D HN -0.180 nan 8.370 nan 0.000 0.576 480 P HA -0.140 nan 4.420 nan 0.000 0.218 480 P C 0.699 177.979 177.300 -0.034 0.000 1.146 480 P CA 0.664 63.656 63.100 -0.181 0.000 0.813 480 P CB 0.450 31.770 31.700 -0.634 0.000 0.778 481 N N -0.037 118.641 118.700 -0.036 0.000 2.571 481 N HA -0.052 4.688 4.740 -0.001 0.000 0.189 481 N C 1.251 176.778 175.510 0.028 0.000 1.154 481 N CA 0.630 53.709 53.050 0.048 0.000 0.907 481 N CB -0.149 38.387 38.487 0.083 0.000 0.977 481 N HN 0.230 nan 8.380 nan 0.000 0.449 482 K N 0.520 120.929 120.400 0.015 0.000 2.487 482 K HA 0.155 4.474 4.320 -0.001 0.000 0.192 482 K C 1.362 177.957 176.600 -0.008 0.000 1.027 482 K CA -0.022 56.268 56.287 0.006 0.000 1.054 482 K CB 0.156 32.662 32.500 0.009 0.000 0.824 482 K HN 0.086 nan 8.250 nan 0.000 0.510 483 A N 0.684 123.501 122.820 -0.006 0.000 2.167 483 A HA 0.177 4.497 4.320 -0.001 0.000 0.214 483 A C 1.377 178.913 177.584 -0.080 0.000 1.151 483 A CA 0.893 52.913 52.037 -0.027 0.000 0.735 483 A CB -0.370 18.627 19.000 -0.006 0.000 0.802 483 A HN 0.354 nan 8.150 nan 0.000 0.467 484 G N -0.686 108.063 108.800 -0.085 0.000 2.176 484 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.252 484 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.252 484 G C 0.053 174.789 174.900 -0.273 0.000 1.024 484 G CA 0.337 45.337 45.100 -0.166 0.000 0.755 484 G HN 0.470 nan 8.290 nan 0.000 0.507 485 L N -1.630 119.496 121.223 -0.162 0.000 2.452 485 L HA 0.243 4.583 4.340 -0.001 0.000 0.267 485 L C 1.831 178.648 176.870 -0.088 0.000 1.188 485 L CA -0.631 54.110 54.840 -0.165 0.000 0.821 485 L CB 0.410 42.443 42.059 -0.044 0.000 1.102 485 L HN 0.267 nan 8.230 nan 0.000 0.470 486 W N 0.297 121.595 121.300 -0.003 0.000 2.388 486 W HA -0.091 4.568 4.660 -0.001 0.000 0.294 486 W C 0.926 177.449 176.519 0.008 0.000 1.212 486 W CA 0.019 57.364 57.345 0.001 0.000 1.271 486 W CB 0.115 29.569 29.460 -0.010 0.000 1.126 486 W HN 0.432 nan 8.180 nan 0.000 0.535 487 T N 1.472 116.168 114.554 0.236 0.000 2.743 487 T HA 0.026 4.375 4.350 -0.001 0.000 0.293 487 T C -0.089 174.684 174.700 0.122 0.000 0.945 487 T CA -0.616 61.566 62.100 0.138 0.000 1.030 487 T CB 0.433 69.336 68.868 0.059 0.000 0.912 487 T HN -0.005 nan 8.240 nan 0.000 0.483 488 N N 2.631 121.414 118.700 0.138 0.000 2.513 488 N HA -0.015 4.724 4.740 -0.001 0.000 0.268 488 N C -0.801 174.842 175.510 0.223 0.000 1.180 488 N CA -0.300 52.853 53.050 0.172 0.000 0.948 488 N CB 0.553 39.134 38.487 0.156 0.000 1.083 488 N HN 0.544 nan 8.380 nan 0.000 0.455 489 W N 7.311 128.660 121.300 0.081 0.000 2.308 489 W HA 0.409 5.068 4.660 -0.001 0.000 0.311 489 W C -2.298 174.342 176.519 0.202 0.000 1.088 489 W CA -2.403 55.012 57.345 0.117 0.000 1.309 489 W CB 0.406 29.906 29.460 0.066 0.000 1.229 489 W HN 0.447 nan 8.180 nan 0.000 0.427 490 P HA 0.134 nan 4.420 nan 0.000 0.281 490 P C 0.127 177.672 177.300 0.409 0.000 1.249 490 P CA 0.016 63.350 63.100 0.391 0.000 0.810 490 P CB 1.557 33.397 31.700 0.233 0.000 1.008 491 T N -0.538 114.114 114.554 0.164 0.000 2.828 491 T HA 0.219 4.568 4.350 -0.001 0.000 0.290 491 T C -0.584 174.141 174.700 0.042 0.000 1.019 491 T CA -0.196 61.848 62.100 -0.092 0.000 1.031 491 T CB 0.214 68.956 68.868 -0.210 0.000 1.001 491 T HN 0.346 nan 8.240 nan 0.000 0.531 492 Y N 1.076 121.302 120.300 -0.124 0.000 2.335 492 Y HA 0.448 4.998 4.550 -0.001 0.000 0.338 492 Y C 1.249 177.095 175.900 -0.089 0.000 0.977 492 Y CA -0.474 57.594 58.100 -0.053 0.000 1.114 492 Y CB 1.744 40.197 38.460 -0.012 0.000 1.182 492 Y HN 1.007 nan 8.280 nan 0.000 0.463 493 T N 0.008 114.532 114.554 -0.050 0.000 3.087 493 T HA 0.317 4.666 4.350 -0.001 0.000 0.237 493 T C 0.359 175.068 174.700 0.014 0.000 0.990 493 T CA 0.631 62.724 62.100 -0.013 0.000 1.160 493 T CB -0.302 68.511 68.868 -0.092 0.000 0.923 493 T HN 0.618 nan 8.240 nan 0.000 0.442 494 S N 0.240 115.804 115.700 -0.226 0.000 2.588 494 S HA 0.463 4.932 4.470 -0.001 0.000 0.269 494 S C 0.839 175.242 174.600 -0.328 0.000 1.157 494 S CA 0.100 58.231 58.200 -0.115 0.000 0.824 494 S CB 1.256 64.381 63.200 -0.124 0.000 1.126 494 S HN 0.546 nan 8.310 nan 0.000 0.464 495 S N 0.935 116.556 115.700 -0.131 0.000 2.474 495 S HA -0.026 4.443 4.470 -0.001 0.000 0.235 495 S C 1.404 175.867 174.600 -0.227 0.000 0.997 495 S CA 1.064 59.149 58.200 -0.191 0.000 0.949 495 S CB -0.767 62.300 63.200 -0.220 0.000 0.766 495 S HN 1.449 nan 8.310 nan 0.000 0.517 496 S N 0.609 116.190 115.700 -0.198 0.000 2.539 496 S HA 0.166 4.635 4.470 -0.001 0.000 0.221 496 S C 0.677 175.186 174.600 -0.151 0.000 0.987 496 S CA -0.678 57.426 58.200 -0.159 0.000 0.929 496 S CB -0.489 62.635 63.200 -0.128 0.000 0.832 496 S HN 0.794 nan 8.310 nan 0.000 0.492 497 Q N 1.329 121.013 119.800 -0.192 0.000 2.651 497 Q HA 0.344 4.683 4.340 -0.001 0.000 0.224 497 Q C -0.135 175.783 176.000 -0.137 0.000 1.094 497 Q CA -0.233 55.468 55.803 -0.170 0.000 1.018 497 Q CB 0.186 28.792 28.738 -0.220 0.000 1.292 497 Q HN 0.160 nan 8.270 nan 0.000 0.588 498 S N -0.417 115.219 115.700 -0.106 0.000 2.508 498 S HA 0.630 5.099 4.470 -0.001 0.000 0.284 498 S C -0.305 174.251 174.600 -0.073 0.000 1.192 498 S CA 0.522 58.675 58.200 -0.077 0.000 1.070 498 S CB 0.179 63.346 63.200 -0.056 0.000 1.004 498 S HN 1.210 nan 8.310 nan 0.000 0.493 499 G N 4.146 112.912 108.800 -0.057 0.000 2.692 499 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.686 499 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.686 499 G C -0.739 174.129 174.900 -0.053 0.000 1.243 499 G CA -0.827 44.249 45.100 -0.040 0.000 0.782 499 G HN 0.904 nan 8.290 nan 0.000 0.625 500 N N 0.696 119.383 118.700 -0.022 0.000 2.454 500 N HA 0.234 4.973 4.740 -0.001 0.000 0.254 500 N C 0.921 176.419 175.510 -0.020 0.000 1.228 500 N CA 0.643 53.683 53.050 -0.017 0.000 0.900 500 N CB 0.322 38.814 38.487 0.009 0.000 1.089 500 N HN 0.748 nan 8.380 nan 0.000 0.449 501 N N 1.822 120.503 118.700 -0.032 0.000 2.184 501 N HA 0.155 4.895 4.740 -0.001 0.000 0.234 501 N C -1.144 174.484 175.510 0.197 0.000 1.282 501 N CA -0.019 53.028 53.050 -0.004 0.000 0.877 501 N CB 0.491 38.762 38.487 -0.359 0.000 1.184 501 N HN 0.315 nan 8.380 nan 0.000 0.510 502 L N 0.790 122.092 121.223 0.130 0.000 2.381 502 L HA 0.520 4.859 4.340 -0.001 0.000 0.274 502 L C -0.722 176.101 176.870 -0.078 0.000 0.988 502 L CA -1.052 53.869 54.840 0.135 0.000 0.824 502 L CB 2.074 44.211 42.059 0.129 0.000 1.263 502 L HN 0.016 nan 8.230 nan 0.000 0.410 503 M N 3.876 123.333 119.600 -0.238 0.000 2.146 503 M HA 0.293 4.773 4.480 -0.001 0.000 0.352 503 M C -0.722 175.327 176.300 -0.419 0.000 1.343 503 M CA 0.552 55.478 55.300 -0.623 0.000 1.115 503 M CB 0.470 32.112 32.600 -1.596 0.000 1.657 503 M HN 0.455 nan 8.290 nan 0.000 0.471 504 Q N 4.937 124.419 119.800 -0.530 0.000 2.348 504 Q HA 0.722 5.062 4.340 -0.001 0.000 0.271 504 Q C -1.269 174.471 176.000 -0.432 0.000 1.067 504 Q CA -0.818 54.666 55.803 -0.531 0.000 0.839 504 Q CB 2.471 30.672 28.738 -0.895 0.000 1.354 504 Q HN 0.754 nan 8.270 nan 0.000 0.447 505 I N 1.687 122.154 120.570 -0.172 0.000 2.509 505 I HA 0.352 4.521 4.170 -0.001 0.000 0.293 505 I C -0.501 175.674 176.117 0.095 0.000 1.020 505 I CA -0.790 60.473 61.300 -0.063 0.000 1.088 505 I CB 1.703 39.598 38.000 -0.176 0.000 1.267 505 I HN 0.705 nan 8.210 nan 0.000 0.430 506 N N 2.929 121.694 118.700 0.107 0.000 3.100 506 N HA 0.429 5.169 4.740 -0.001 0.000 0.344 506 N C 0.934 176.405 175.510 -0.064 0.000 1.413 506 N CA -0.524 52.556 53.050 0.049 0.000 0.752 506 N CB 0.258 38.754 38.487 0.016 0.000 1.519 506 N HN 0.494 nan 8.380 nan 0.000 0.620 507 G N -1.103 107.648 108.800 -0.081 0.000 2.443 507 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.219 507 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.219 507 G C 0.642 175.462 174.900 -0.134 0.000 1.131 507 G CA 0.729 45.754 45.100 -0.125 0.000 0.775 507 G HN 0.358 nan 8.290 nan 0.000 0.547 508 L N -0.996 120.167 121.223 -0.101 0.000 2.577 508 L HA 0.376 4.715 4.340 -0.001 0.000 0.225 508 L C 1.397 178.223 176.870 -0.074 0.000 1.053 508 L CA 1.266 56.053 54.840 -0.088 0.000 0.866 508 L CB -0.798 41.218 42.059 -0.072 0.000 1.132 508 L HN 0.298 nan 8.230 nan 0.000 0.486 509 G N -0.599 108.168 108.800 -0.055 0.000 2.772 509 G HA2 0.568 4.527 3.960 -0.001 0.000 0.284 509 G HA3 0.568 4.527 3.960 -0.001 0.000 0.284 509 G C -1.477 173.431 174.900 0.014 0.000 1.217 509 G CA -0.473 44.611 45.100 -0.027 0.000 0.831 509 G HN -0.083 nan 8.290 nan 0.000 0.523 510 L N 0.011 121.262 121.223 0.047 0.000 2.303 510 L HA 0.853 5.192 4.340 -0.001 0.000 0.266 510 L C -0.451 176.547 176.870 0.214 0.000 1.011 510 L CA -1.055 53.825 54.840 0.065 0.000 0.818 510 L CB 2.189 44.212 42.059 -0.059 0.000 1.326 510 L HN 0.848 nan 8.230 nan 0.000 0.435 511 Y N -1.351 118.898 120.300 -0.086 0.000 2.895 511 Y HA 0.687 5.236 4.550 -0.001 0.000 0.339 511 Y C -0.901 174.960 175.900 -0.066 0.000 1.363 511 Y CA -1.257 56.809 58.100 -0.056 0.000 1.085 511 Y CB 0.843 39.278 38.460 -0.042 0.000 1.500 511 Y HN 0.588 nan 8.280 nan 0.000 0.442 512 T N -1.089 113.388 114.554 -0.129 0.000 2.916 512 T HA 0.948 5.298 4.350 -0.001 0.000 0.292 512 T C -0.239 174.384 174.700 -0.129 0.000 1.064 512 T CA -0.232 61.738 62.100 -0.217 0.000 1.011 512 T CB 1.786 70.613 68.868 -0.068 0.000 1.152 512 T HN 1.704 nan 8.240 nan 0.000 0.510 513 G N 0.278 109.015 108.800 -0.106 0.000 2.782 513 G HA2 0.659 4.618 3.960 -0.001 0.000 0.304 513 G HA3 0.659 4.618 3.960 -0.001 0.000 0.304 513 G C -1.781 173.137 174.900 0.031 0.000 1.315 513 G CA -1.110 43.993 45.100 0.005 0.000 0.791 513 G HN 0.800 nan 8.290 nan 0.000 0.519 514 K N -0.036 120.405 120.400 0.069 0.000 2.259 514 K HA 0.348 4.667 4.320 -0.001 0.000 0.252 514 K C -1.334 175.305 176.600 0.065 0.000 0.936 514 K CA -0.710 55.597 56.287 0.033 0.000 0.810 514 K CB 2.485 34.984 32.500 -0.001 0.000 1.143 514 K HN 0.366 nan 8.250 nan 0.000 0.427 515 D N 2.391 122.769 120.400 -0.037 0.000 2.896 515 D HA 0.026 4.666 4.640 -0.001 0.000 0.240 515 D C -0.233 175.813 176.300 -0.423 0.000 1.193 515 D CA -0.057 53.823 54.000 -0.200 0.000 0.983 515 D CB -0.225 40.608 40.800 0.055 0.000 1.074 515 D HN 0.487 nan 8.370 nan 0.000 0.496 516 N N 0.707 119.177 118.700 -0.383 0.000 2.241 516 N HA 0.056 4.796 4.740 -0.001 0.000 0.238 516 N C -0.275 175.089 175.510 -0.244 0.000 1.244 516 N CA -0.579 52.287 53.050 -0.308 0.000 0.880 516 N CB -0.894 37.503 38.487 -0.151 0.000 1.179 516 N HN 0.067 nan 8.380 nan 0.000 0.513 517 F N 0.392 120.305 119.950 -0.061 0.000 2.406 517 F HA 0.531 5.058 4.527 -0.001 0.000 0.327 517 F C 1.158 176.909 175.800 -0.081 0.000 1.153 517 F CA -1.215 56.736 58.000 -0.082 0.000 1.218 517 F CB 0.490 39.416 39.000 -0.124 0.000 1.215 517 F HN -0.115 nan 8.300 nan 0.000 0.570 518 R N -0.150 120.431 120.500 0.136 0.000 3.225 518 R HA -0.142 4.198 4.340 -0.001 0.000 0.245 518 R C -2.093 174.213 176.300 0.011 0.000 0.928 518 R CA 0.459 56.584 56.100 0.042 0.000 0.632 518 R CB -1.696 28.643 30.300 0.064 0.000 1.038 518 R HN 0.632 nan 8.270 nan 0.000 0.461 519 P HA -0.151 nan 4.420 nan 0.000 0.221 519 P C 0.513 177.844 177.300 0.052 0.000 1.150 519 P CA 1.005 64.108 63.100 0.006 0.000 0.800 519 P CB 0.201 31.882 31.700 -0.031 0.000 0.787 520 D N 0.246 120.640 120.400 -0.009 0.000 2.183 520 D HA -0.042 4.597 4.640 -0.001 0.000 0.203 520 D C 2.115 178.372 176.300 -0.072 0.000 0.969 520 D CA 1.206 55.188 54.000 -0.030 0.000 0.842 520 D CB -0.413 40.351 40.800 -0.060 0.000 0.957 520 D HN 0.131 nan 8.370 nan 0.000 0.484 521 A N 0.330 123.066 122.820 -0.140 0.000 1.898 521 A HA -0.196 4.124 4.320 -0.001 0.000 0.216 521 A C 2.152 179.704 177.584 -0.053 0.000 1.181 521 A CA 0.977 52.881 52.037 -0.222 0.000 0.620 521 A CB -1.011 17.736 19.000 -0.420 0.000 0.819 521 A HN 0.291 nan 8.150 nan 0.000 0.442 522 Y N 1.977 122.264 120.300 -0.021 0.000 2.128 522 Y HA -0.297 4.253 4.550 -0.001 0.000 0.284 522 Y C 2.933 178.898 175.900 0.109 0.000 1.154 522 Y CA 2.477 60.658 58.100 0.135 0.000 1.149 522 Y CB -0.231 38.329 38.460 0.167 0.000 0.976 522 Y HN 0.445 nan 8.280 nan 0.000 0.505 523 S N 0.039 115.830 115.700 0.151 0.000 2.383 523 S HA -0.141 4.329 4.470 -0.001 0.000 0.227 523 S C 2.182 176.737 174.600 -0.075 0.000 1.026 523 S CA 0.762 59.000 58.200 0.064 0.000 0.981 523 S CB -0.982 62.280 63.200 0.103 0.000 0.818 523 S HN 0.514 nan 8.310 nan 0.000 0.472 524 A N 1.822 124.561 122.820 -0.136 0.000 1.930 524 A HA 0.208 4.528 4.320 -0.001 0.000 0.217 524 A C 2.285 179.609 177.584 -0.433 0.000 1.175 524 A CA 1.291 53.208 52.037 -0.201 0.000 0.627 524 A CB -0.693 18.197 19.000 -0.184 0.000 0.815 524 A HN 0.543 nan 8.150 nan 0.000 0.443 525 L N -2.635 118.164 121.223 -0.707 0.000 2.209 525 L HA 0.071 4.410 4.340 -0.001 0.000 0.207 525 L C 1.166 177.380 176.870 -1.093 0.000 1.094 525 L CA 0.644 54.724 54.840 -1.266 0.000 0.790 525 L CB -0.076 40.992 42.059 -1.652 0.000 0.932 525 L HN 0.383 nan 8.230 nan 0.000 0.447 526 F N -1.979 117.772 119.950 -0.332 0.000 2.683 526 F HA 0.216 4.743 4.527 -0.001 0.000 0.306 526 F C 2.102 177.840 175.800 -0.104 0.000 1.102 526 F CA -0.207 57.618 58.000 -0.293 0.000 1.244 526 F CB -0.353 38.430 39.000 -0.362 0.000 1.029 526 F HN -0.181 nan 8.300 nan 0.000 0.545 527 S N -0.037 115.685 115.700 0.036 0.000 2.399 527 S HA -0.140 4.329 4.470 -0.001 0.000 0.231 527 S C 1.009 175.636 174.600 0.044 0.000 1.022 527 S CA 1.100 59.344 58.200 0.072 0.000 0.983 527 S CB -0.209 63.013 63.200 0.037 0.000 0.803 527 S HN 0.418 nan 8.310 nan 0.000 0.480 528 N N -0.008 118.680 118.700 -0.020 0.000 2.710 528 N HA 0.195 4.934 4.740 -0.001 0.000 0.244 528 N C -2.854 172.529 175.510 -0.213 0.000 1.321 528 N CA -1.381 51.606 53.050 -0.104 0.000 0.758 528 N CB 1.307 39.723 38.487 -0.118 0.000 1.284 528 N HN -0.109 nan 8.380 nan 0.000 0.530 529 P HA -0.101 nan 4.420 nan 0.000 0.216 529 P C -1.575 175.153 177.300 -0.953 0.000 1.157 529 P CA 1.445 64.235 63.100 -0.517 0.000 0.880 529 P CB -0.408 30.808 31.700 -0.806 0.000 0.791 530 P HA -0.138 nan 4.420 nan 0.000 0.217 530 P C 1.501 178.234 177.300 -0.945 0.000 1.148 530 P CA 1.730 63.763 63.100 -1.778 0.000 0.828 530 P CB -0.593 30.528 31.700 -0.964 0.000 0.783 531 S N -1.946 113.369 115.700 -0.642 0.000 2.465 531 S HA -0.103 4.367 4.470 -0.001 0.000 0.241 531 S C 0.748 174.816 174.600 -0.887 0.000 1.000 531 S CA 1.101 58.916 58.200 -0.643 0.000 0.964 531 S CB -0.831 61.957 63.200 -0.687 0.000 0.763 531 S HN 0.184 nan 8.310 nan 0.000 0.512 532 F N 0.021 119.772 119.950 -0.331 0.000 2.805 532 F HA 0.424 4.950 4.527 -0.001 0.000 0.317 532 F C -0.102 175.790 175.800 0.154 0.000 1.146 532 F CA -0.857 56.962 58.000 -0.302 0.000 1.265 532 F CB 0.312 38.866 39.000 -0.743 0.000 0.992 532 F HN -0.015 nan 8.300 nan 0.000 0.511 533 F N 0.820 120.821 119.950 0.085 0.000 2.370 533 F HA 0.536 5.062 4.527 -0.001 0.000 0.324 533 F C 0.695 176.608 175.800 0.188 0.000 1.116 533 F CA -1.840 56.227 58.000 0.111 0.000 1.123 533 F CB 0.831 39.852 39.000 0.035 0.000 1.238 533 F HN -0.214 nan 8.300 nan 0.000 0.536 534 V N 0.000 120.069 119.914 0.259 0.000 2.409 534 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 534 V CA 0.000 62.361 62.300 0.102 0.000 1.235 534 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 534 V HN 0.000 nan 8.190 nan 0.000 0.556