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_C 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 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 1 A CB 0.000 18.983 19.000 -0.027 0.000 0.831 2 P HA 0.485 nan 4.420 nan 0.000 0.271 2 P C -0.183 177.235 177.300 0.197 0.000 1.218 2 P CA 0.366 63.513 63.100 0.078 0.000 0.780 2 P CB 0.994 32.714 31.700 0.032 0.000 0.901 3 T N -1.749 112.980 114.554 0.293 0.000 2.883 3 T HA 0.804 5.151 4.350 -0.005 0.000 0.296 3 T C -1.045 173.720 174.700 0.108 0.000 1.117 3 T CA -0.900 61.370 62.100 0.282 0.000 1.006 3 T CB 1.864 70.807 68.868 0.125 0.000 1.191 3 T HN 0.619 nan 8.240 nan 0.000 0.508 4 A N 0.938 123.688 122.820 -0.117 0.000 2.574 4 A HA 0.743 5.060 4.320 -0.005 0.000 0.297 4 A C -0.451 176.905 177.584 -0.380 0.000 1.062 4 A CA -0.911 50.813 52.037 -0.522 0.000 0.686 4 A CB 1.596 19.683 19.000 -1.522 0.000 1.285 4 A HN 0.886 nan 8.150 nan 0.000 0.403 5 T N 2.933 117.291 114.554 -0.327 0.000 2.771 5 T HA 0.542 4.889 4.350 -0.005 0.000 0.281 5 T C 0.271 174.844 174.700 -0.212 0.000 0.982 5 T CA -0.207 61.779 62.100 -0.190 0.000 0.978 5 T CB 0.377 69.178 68.868 -0.112 0.000 0.930 5 T HN 0.474 nan 8.240 nan 0.000 0.447 6 L N 1.797 122.940 121.223 -0.133 0.000 2.479 6 L HA 0.399 4.736 4.340 -0.005 0.000 0.249 6 L C 2.116 178.931 176.870 -0.092 0.000 1.178 6 L CA -0.828 53.947 54.840 -0.109 0.000 0.811 6 L CB 0.051 42.103 42.059 -0.012 0.000 1.187 6 L HN 0.749 nan 8.230 nan 0.000 0.480 7 A N 1.427 124.176 122.820 -0.117 0.000 1.892 7 A HA -0.229 4.088 4.320 -0.005 0.000 0.218 7 A C 1.739 179.298 177.584 -0.041 0.000 1.188 7 A CA 2.186 54.170 52.037 -0.087 0.000 0.631 7 A CB -0.900 18.036 19.000 -0.107 0.000 0.822 7 A HN 0.958 nan 8.150 nan 0.000 0.447 8 N N -0.809 117.882 118.700 -0.015 0.000 2.521 8 N HA 0.179 4.916 4.740 -0.005 0.000 0.188 8 N C 1.046 176.564 175.510 0.013 0.000 1.146 8 N CA 1.577 54.634 53.050 0.012 0.000 0.893 8 N CB -0.353 38.160 38.487 0.043 0.000 0.975 8 N HN 0.973 nan 8.380 nan 0.000 0.451 9 G N -0.464 108.335 108.800 -0.001 0.000 2.213 9 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.226 9 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.226 9 G C -0.563 174.346 174.900 0.015 0.000 0.992 9 G CA 0.070 45.170 45.100 0.001 0.000 0.632 9 G HN 0.456 nan 8.290 nan 0.000 0.511 10 D N 1.356 121.779 120.400 0.038 0.000 2.443 10 D HA 0.453 5.090 4.640 -0.005 0.000 0.239 10 D C 0.299 176.626 176.300 0.046 0.000 1.136 10 D CA 0.934 54.974 54.000 0.067 0.000 0.879 10 D CB 0.983 41.854 40.800 0.119 0.000 1.195 10 D HN 0.099 nan 8.370 nan 0.000 0.443 11 T N 2.215 116.807 114.554 0.062 0.000 2.786 11 T HA 0.516 4.863 4.350 -0.005 0.000 0.283 11 T C 0.383 175.156 174.700 0.121 0.000 0.992 11 T CA -0.665 61.464 62.100 0.048 0.000 0.954 11 T CB 0.409 69.298 68.868 0.035 0.000 0.934 11 T HN 0.273 nan 8.240 nan 0.000 0.440 12 I N 0.198 120.861 120.570 0.154 0.000 2.863 12 I HA 0.822 4.989 4.170 -0.005 0.000 0.311 12 I C -0.489 175.840 176.117 0.353 0.000 1.026 12 I CA -0.784 60.712 61.300 0.327 0.000 1.077 12 I CB 2.225 40.514 38.000 0.480 0.000 1.262 12 I HN 0.311 nan 8.210 nan 0.000 0.461 13 T N 2.375 117.162 114.554 0.389 0.000 2.829 13 T HA 0.653 5.000 4.350 -0.005 0.000 0.280 13 T C 0.174 175.003 174.700 0.214 0.000 0.999 13 T CA -0.428 61.836 62.100 0.274 0.000 0.983 13 T CB 1.679 70.617 68.868 0.116 0.000 0.968 13 T HN 0.975 nan 8.240 nan 0.000 0.446 14 G N 1.021 109.724 108.800 -0.161 0.000 2.890 14 G HA2 0.718 4.675 3.960 -0.005 0.000 0.189 14 G HA3 0.718 4.675 3.960 -0.005 0.000 0.189 14 G C -1.380 173.285 174.900 -0.391 0.000 1.342 14 G CA -0.571 44.114 45.100 -0.691 0.000 1.026 14 G HN 0.654 nan 8.290 nan 0.000 0.579 15 L N -0.313 120.653 121.223 -0.428 0.000 2.386 15 L HA 0.574 4.911 4.340 -0.005 0.000 0.271 15 L C -0.934 175.828 176.870 -0.181 0.000 0.993 15 L CA -0.925 53.780 54.840 -0.225 0.000 0.819 15 L CB 2.197 44.156 42.059 -0.168 0.000 1.294 15 L HN 0.404 nan 8.230 nan 0.000 0.414 16 N N 3.691 122.325 118.700 -0.110 0.000 2.602 16 N HA 0.318 5.055 4.740 -0.005 0.000 0.238 16 N C 0.175 175.654 175.510 -0.052 0.000 1.084 16 N CA 0.305 53.315 53.050 -0.067 0.000 0.952 16 N CB 1.473 39.935 38.487 -0.042 0.000 1.244 16 N HN 0.787 nan 8.380 nan 0.000 0.512 17 A N 3.891 126.681 122.820 -0.050 0.000 2.276 17 A HA 0.210 4.527 4.320 -0.005 0.000 0.212 17 A C 1.481 179.053 177.584 -0.020 0.000 1.230 17 A CA -0.048 51.967 52.037 -0.036 0.000 0.844 17 A CB -0.741 18.237 19.000 -0.036 0.000 0.860 17 A HN 0.892 nan 8.150 nan 0.000 0.486 18 I N -2.780 117.780 120.570 -0.016 0.000 4.624 18 I HA -0.425 3.742 4.170 -0.005 0.000 0.049 18 I C 1.956 178.072 176.117 -0.001 0.000 0.621 18 I CA 1.861 63.156 61.300 -0.007 0.000 0.836 18 I CB -1.330 36.665 38.000 -0.007 0.000 0.765 18 I HN 0.315 nan 8.210 nan 0.000 0.159 19 V N -0.009 119.904 119.914 -0.001 0.000 2.913 19 V HA 0.070 4.187 4.120 -0.005 0.000 0.260 19 V C 0.690 176.789 176.094 0.008 0.000 1.098 19 V CA 1.872 64.174 62.300 0.003 0.000 1.121 19 V CB -1.187 30.636 31.823 0.001 0.000 0.714 19 V HN 0.807 nan 8.190 nan 0.000 0.487 20 N N -1.234 117.471 118.700 0.008 0.000 3.465 20 N HA 0.243 4.980 4.740 -0.005 0.000 0.244 20 N C -1.647 173.872 175.510 0.016 0.000 1.454 20 N CA -0.880 52.184 53.050 0.022 0.000 0.865 20 N CB 1.237 39.741 38.487 0.028 0.000 1.439 20 N HN 0.256 nan 8.380 nan 0.000 0.480 21 E N 0.272 120.498 120.200 0.043 0.000 2.171 21 E HA 0.418 4.765 4.350 -0.005 0.000 0.271 21 E C -1.154 175.468 176.600 0.035 0.000 0.916 21 E CA -0.583 55.828 56.400 0.020 0.000 0.774 21 E CB 2.142 31.894 29.700 0.087 0.000 1.128 21 E HN 0.284 nan 8.360 nan 0.000 0.403 22 K N 2.115 122.449 120.400 -0.111 0.000 2.375 22 K HA 0.520 4.837 4.320 -0.005 0.000 0.249 22 K C -1.192 175.246 176.600 -0.271 0.000 0.942 22 K CA -0.788 55.459 56.287 -0.066 0.000 0.806 22 K CB 1.650 34.090 32.500 -0.099 0.000 1.227 22 K HN 0.305 nan 8.250 nan 0.000 0.430 23 F N 2.669 122.675 119.950 0.094 0.000 2.513 23 F HA 0.380 4.904 4.527 -0.005 0.000 0.358 23 F C -0.589 175.234 175.800 0.039 0.000 1.118 23 F CA -0.683 57.414 58.000 0.161 0.000 1.037 23 F CB 0.812 40.017 39.000 0.341 0.000 1.276 23 F HN 0.089 nan 8.300 nan 0.000 0.446 24 L N 1.799 123.095 121.223 0.123 0.000 2.334 24 L HA 0.782 5.119 4.340 -0.005 0.000 0.273 24 L C 0.923 177.879 176.870 0.143 0.000 1.013 24 L CA -1.085 53.749 54.840 -0.011 0.000 0.816 24 L CB 1.823 43.687 42.059 -0.326 0.000 1.278 24 L HN 0.776 nan 8.230 nan 0.000 0.431 25 G N 2.405 111.267 108.800 0.103 0.000 2.176 25 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.252 25 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.252 25 G C -0.059 174.925 174.900 0.140 0.000 1.024 25 G CA -0.321 44.870 45.100 0.151 0.000 0.755 25 G HN 0.467 nan 8.290 nan 0.000 0.507 26 I N 2.384 122.888 120.570 -0.110 0.000 2.452 26 I HA 0.210 4.377 4.170 -0.005 0.000 0.287 26 I C -1.413 174.510 176.117 -0.324 0.000 1.079 26 I CA -1.968 59.080 61.300 -0.420 0.000 1.387 26 I CB 0.927 38.575 38.000 -0.587 0.000 1.404 26 I HN -0.022 nan 8.210 nan 0.000 0.522 27 P HA 0.030 nan 4.420 nan 0.000 0.276 27 P C -0.215 176.825 177.300 -0.433 0.000 1.243 27 P CA -0.018 62.785 63.100 -0.495 0.000 0.768 27 P CB 0.517 31.698 31.700 -0.864 0.000 0.856 28 F N 1.560 121.266 119.950 -0.406 0.000 2.682 28 F HA 0.733 5.257 4.527 -0.005 0.000 0.308 28 F C 0.021 175.823 175.800 0.004 0.000 1.093 28 F CA -0.837 56.976 58.000 -0.311 0.000 1.244 28 F CB 0.258 38.903 39.000 -0.592 0.000 1.052 28 F HN 0.353 nan 8.300 nan 0.000 0.573 29 A N 0.078 122.709 122.820 -0.315 0.000 2.612 29 A HA 0.508 4.825 4.320 -0.005 0.000 0.293 29 A C -0.956 176.665 177.584 0.062 0.000 1.075 29 A CA -0.928 51.052 52.037 -0.095 0.000 0.680 29 A CB 0.786 19.604 19.000 -0.305 0.000 1.279 29 A HN 0.248 nan 8.150 nan 0.000 0.411 30 E N 0.954 121.242 120.200 0.147 0.000 2.398 30 E HA 0.279 4.626 4.350 -0.005 0.000 0.263 30 E C -2.300 174.321 176.600 0.035 0.000 1.046 30 E CA -1.314 55.179 56.400 0.154 0.000 0.908 30 E CB 0.192 29.931 29.700 0.065 0.000 0.963 30 E HN 0.295 nan 8.360 nan 0.000 0.431 31 P HA -0.023 nan 4.420 nan 0.000 0.262 31 P C -2.233 175.051 177.300 -0.027 0.000 1.199 31 P CA -0.672 62.416 63.100 -0.020 0.000 0.763 31 P CB 0.073 31.772 31.700 -0.001 0.000 0.790 32 P HA -0.008 nan 4.420 nan 0.000 0.237 32 P C -0.149 177.124 177.300 -0.045 0.000 1.723 32 P CA 0.132 63.208 63.100 -0.040 0.000 0.882 32 P CB -0.187 31.489 31.700 -0.039 0.000 1.810 33 V N -3.443 116.450 119.914 -0.035 0.000 2.837 33 V HA 0.798 4.915 4.120 -0.005 0.000 0.310 33 V C 1.278 177.355 176.094 -0.030 0.000 1.059 33 V CA 0.187 62.468 62.300 -0.032 0.000 1.004 33 V CB 0.504 32.315 31.823 -0.020 0.000 1.045 33 V HN 0.474 nan 8.190 nan 0.000 0.465 34 G N 2.071 110.854 108.800 -0.028 0.000 2.692 34 G HA2 -0.475 3.482 3.960 -0.005 0.000 0.339 34 G HA3 -0.475 3.482 3.960 -0.005 0.000 0.339 34 G C 1.226 176.117 174.900 -0.015 0.000 1.226 34 G CA 1.966 47.057 45.100 -0.015 0.000 0.979 34 G HN 1.887 nan 8.290 nan 0.000 0.549 35 T N 0.696 115.253 114.554 0.006 0.000 2.822 35 T HA 0.033 4.380 4.350 -0.005 0.000 0.270 35 T C 2.233 176.943 174.700 0.017 0.000 1.064 35 T CA 2.101 64.213 62.100 0.020 0.000 1.131 35 T CB -0.275 68.606 68.868 0.022 0.000 0.858 35 T HN 0.443 nan 8.240 nan 0.000 0.483 36 L N 0.144 121.364 121.223 -0.005 0.000 2.607 36 L HA 0.326 4.663 4.340 -0.005 0.000 0.228 36 L C 1.247 178.091 176.870 -0.044 0.000 1.123 36 L CA -0.334 54.502 54.840 -0.008 0.000 0.890 36 L CB -0.059 41.995 42.059 -0.007 0.000 1.103 36 L HN 0.002 nan 8.230 nan 0.000 0.468 37 R N 0.185 120.611 120.500 -0.124 0.000 2.640 37 R HA 0.007 4.344 4.340 -0.005 0.000 0.270 37 R C 0.230 176.354 176.300 -0.293 0.000 1.024 37 R CA 0.319 56.190 56.100 -0.382 0.000 1.085 37 R CB 0.197 30.073 30.300 -0.706 0.000 0.963 37 R HN 0.057 nan 8.270 nan 0.000 0.426 38 F N -1.516 118.472 119.950 0.063 0.000 2.705 38 F HA -0.340 4.184 4.527 -0.005 0.000 0.413 38 F C 0.296 176.101 175.800 0.007 0.000 0.588 38 F CA 1.056 59.076 58.000 0.033 0.000 1.187 38 F CB -1.379 37.640 39.000 0.033 0.000 1.737 38 F HN 0.505 nan 8.300 nan 0.000 0.285 39 K N 1.324 121.798 120.400 0.123 0.000 2.238 39 K HA 0.492 4.809 4.320 -0.005 0.000 0.239 39 K C -2.341 174.251 176.600 -0.012 0.000 0.987 39 K CA -1.895 54.428 56.287 0.060 0.000 0.857 39 K CB 1.436 33.961 32.500 0.043 0.000 1.154 39 K HN -0.257 nan 8.250 nan 0.000 0.439 40 P HA 0.072 nan 4.420 nan 0.000 0.272 40 P C -2.570 174.697 177.300 -0.055 0.000 1.223 40 P CA -1.060 61.922 63.100 -0.197 0.000 0.784 40 P CB -0.206 31.196 31.700 -0.498 0.000 0.923 41 P HA 0.045 nan 4.420 nan 0.000 0.269 41 P C -0.551 176.778 177.300 0.049 0.000 1.209 41 P CA 0.135 63.256 63.100 0.034 0.000 0.776 41 P CB 0.501 32.249 31.700 0.080 0.000 0.876 42 V N 4.790 124.733 119.914 0.048 0.000 2.394 42 V HA 0.268 4.385 4.120 -0.005 0.000 0.282 42 V C -1.806 174.351 176.094 0.106 0.000 1.031 42 V CA -2.102 60.238 62.300 0.067 0.000 0.881 42 V CB 1.099 32.949 31.823 0.045 0.000 0.982 42 V HN 0.596 nan 8.190 nan 0.000 0.451 43 P HA -0.022 nan 4.420 nan 0.000 0.266 43 P C -0.876 176.548 177.300 0.207 0.000 1.195 43 P CA -0.067 63.159 63.100 0.210 0.000 0.768 43 P CB 0.467 32.297 31.700 0.218 0.000 0.838 44 Y N 2.163 122.538 120.300 0.124 0.000 2.442 44 Y HA 0.053 4.600 4.550 -0.005 0.000 0.330 44 Y C 1.675 177.651 175.900 0.127 0.000 1.129 44 Y CA 1.025 59.185 58.100 0.100 0.000 1.365 44 Y CB 0.662 39.183 38.460 0.102 0.000 1.233 44 Y HN 0.418 nan 8.280 nan 0.000 0.529 45 S N 2.792 118.359 115.700 -0.223 0.000 2.549 45 S HA 0.449 4.916 4.470 -0.005 0.000 0.225 45 S C 0.639 175.169 174.600 -0.117 0.000 1.039 45 S CA 0.052 58.199 58.200 -0.089 0.000 0.942 45 S CB -0.143 63.015 63.200 -0.069 0.000 0.881 45 S HN 0.706 nan 8.310 nan 0.000 0.503 46 A N 2.077 124.695 122.820 -0.337 0.000 2.425 46 A HA 0.614 4.931 4.320 -0.005 0.000 0.242 46 A C 0.445 178.093 177.584 0.106 0.000 1.077 46 A CA -0.096 51.862 52.037 -0.132 0.000 0.781 46 A CB 0.202 19.083 19.000 -0.198 0.000 1.020 46 A HN 0.445 nan 8.150 nan 0.000 0.494 47 S N 0.447 116.219 115.700 0.119 0.000 2.549 47 S HA 0.337 4.804 4.470 -0.005 0.000 0.279 47 S C 0.531 175.270 174.600 0.231 0.000 1.321 47 S CA -0.453 57.845 58.200 0.163 0.000 1.054 47 S CB -0.162 63.105 63.200 0.110 0.000 0.899 47 S HN 0.533 nan 8.310 nan 0.000 0.497 48 L N 4.160 125.544 121.223 0.269 0.000 2.769 48 L HA 0.288 4.625 4.340 -0.005 0.000 0.240 48 L C 1.198 178.235 176.870 0.277 0.000 1.163 48 L CA -0.237 54.807 54.840 0.340 0.000 0.962 48 L CB -0.412 41.902 42.059 0.426 0.000 1.258 48 L HN 0.699 nan 8.230 nan 0.000 0.513 49 N N 1.292 120.106 118.700 0.189 0.000 2.357 49 N HA -0.051 4.686 4.740 -0.005 0.000 0.257 49 N C 1.244 176.830 175.510 0.127 0.000 1.250 49 N CA 1.106 54.241 53.050 0.142 0.000 0.862 49 N CB 0.598 39.144 38.487 0.098 0.000 1.066 49 N HN 0.367 nan 8.380 nan 0.000 0.468 50 G N 1.931 110.803 108.800 0.120 0.000 2.184 50 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.264 50 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.264 50 G C 0.052 174.995 174.900 0.072 0.000 0.975 50 G CA 0.234 45.386 45.100 0.087 0.000 0.642 50 G HN 0.676 nan 8.290 nan 0.000 0.536 51 Q N -0.089 119.774 119.800 0.105 0.000 2.317 51 Q HA 0.580 4.917 4.340 -0.005 0.000 0.229 51 Q C 0.213 176.142 176.000 -0.118 0.000 0.984 51 Q CA -0.110 55.665 55.803 -0.046 0.000 0.911 51 Q CB 0.676 29.352 28.738 -0.104 0.000 1.217 51 Q HN 0.563 nan 8.270 nan 0.000 0.501 52 Q N 0.568 120.136 119.800 -0.387 0.000 2.306 52 Q HA 0.486 4.823 4.340 -0.005 0.000 0.265 52 Q C -1.298 174.288 176.000 -0.689 0.000 1.022 52 Q CA -0.394 55.230 55.803 -0.297 0.000 0.853 52 Q CB 1.408 30.047 28.738 -0.165 0.000 1.327 52 Q HN 0.451 nan 8.270 nan 0.000 0.449 53 F N 0.589 120.564 119.950 0.042 0.000 2.809 53 F HA 0.190 4.714 4.527 -0.005 0.000 0.369 53 F C 0.537 176.306 175.800 -0.051 0.000 1.225 53 F CA -0.550 57.467 58.000 0.029 0.000 1.201 53 F CB 1.352 40.429 39.000 0.128 0.000 1.527 53 F HN 0.542 nan 8.300 nan 0.000 0.565 54 T N -2.995 111.556 114.554 -0.004 0.000 3.092 54 T HA 0.323 4.670 4.350 -0.005 0.000 0.258 54 T C 0.286 174.936 174.700 -0.083 0.000 1.031 54 T CA 0.054 62.115 62.100 -0.065 0.000 0.925 54 T CB -0.018 68.803 68.868 -0.079 0.000 1.036 54 T HN 0.315 nan 8.240 nan 0.000 0.544 55 S N -0.150 115.512 115.700 -0.063 0.000 2.537 55 S HA 0.636 5.103 4.470 -0.005 0.000 0.270 55 S C -1.172 173.405 174.600 -0.039 0.000 1.142 55 S CA -1.054 57.105 58.200 -0.067 0.000 0.870 55 S CB 0.721 63.913 63.200 -0.013 0.000 1.112 55 S HN 0.149 nan 8.310 nan 0.000 0.466 56 Y N 1.437 121.751 120.300 0.023 0.000 2.550 56 Y HA 0.451 4.998 4.550 -0.005 0.000 0.343 56 Y C 1.547 177.451 175.900 0.005 0.000 1.245 56 Y CA 1.437 59.549 58.100 0.020 0.000 1.462 56 Y CB 0.328 38.785 38.460 -0.004 0.000 1.340 56 Y HN 1.059 nan 8.280 nan 0.000 0.604 57 G N 2.473 111.389 108.800 0.192 0.000 2.535 57 G HA2 0.494 4.451 3.960 -0.005 0.000 0.303 57 G HA3 0.494 4.451 3.960 -0.005 0.000 0.303 57 G C -2.597 172.326 174.900 0.039 0.000 1.237 57 G CA -1.471 43.678 45.100 0.083 0.000 0.986 57 G HN 0.447 nan 8.290 nan 0.000 0.494 58 P HA 0.233 nan 4.420 nan 0.000 0.274 58 P C -0.052 177.193 177.300 -0.091 0.000 1.231 58 P CA -0.252 62.809 63.100 -0.064 0.000 0.790 58 P CB 1.323 32.974 31.700 -0.082 0.000 0.951 59 S N 0.209 115.827 115.700 -0.137 0.000 2.634 59 S HA 0.199 4.666 4.470 -0.005 0.000 0.261 59 S C 0.570 175.066 174.600 -0.173 0.000 1.271 59 S CA -0.500 57.596 58.200 -0.173 0.000 0.985 59 S CB 0.124 63.179 63.200 -0.242 0.000 0.968 59 S HN 0.525 nan 8.310 nan 0.000 0.568 60 c N 2.399 120.897 118.600 -0.170 0.000 2.563 60 c HA 0.311 4.878 4.570 -0.005 0.000 0.358 60 c C 0.955 174.859 174.090 -0.309 0.000 1.336 60 c CA -0.889 55.313 56.329 -0.211 0.000 2.454 60 c CB -0.457 41.978 42.510 -0.125 0.000 2.448 60 c HN 0.677 nan 8.230 nan 0.000 0.670 61 M N 2.374 121.637 119.600 -0.562 0.000 2.240 61 M HA 0.033 4.510 4.480 -0.005 0.000 0.346 61 M C 0.178 176.237 176.300 -0.402 0.000 1.236 61 M CA 1.265 56.106 55.300 -0.766 0.000 0.986 61 M CB -0.317 31.097 32.600 -1.976 0.000 1.786 61 M HN 0.628 nan 8.290 nan 0.000 0.457 62 Q N 2.943 122.661 119.800 -0.136 0.000 2.274 62 Q HA 0.555 4.892 4.340 -0.005 0.000 0.260 62 Q C -0.688 175.488 176.000 0.293 0.000 0.974 62 Q CA -0.381 55.470 55.803 0.080 0.000 0.876 62 Q CB 2.760 31.522 28.738 0.041 0.000 1.297 62 Q HN 0.728 nan 8.270 nan 0.000 0.446 63 M N 2.818 122.589 119.600 0.286 0.000 2.205 63 M HA 0.240 4.717 4.480 -0.005 0.000 0.344 63 M C -0.256 176.169 176.300 0.208 0.000 1.085 63 M CA -0.558 54.903 55.300 0.269 0.000 1.001 63 M CB 1.048 33.801 32.600 0.256 0.000 1.626 63 M HN 0.517 nan 8.290 nan 0.000 0.442 64 N N 5.502 124.311 118.700 0.181 0.000 2.412 64 N HA 0.064 4.801 4.740 -0.005 0.000 0.258 64 N C -2.123 173.463 175.510 0.127 0.000 1.236 64 N CA -0.816 52.325 53.050 0.151 0.000 0.882 64 N CB 1.088 39.654 38.487 0.132 0.000 1.066 64 N HN 0.448 nan 8.380 nan 0.000 0.465 65 P HA 0.017 nan 4.420 nan 0.000 0.223 65 P C 0.204 177.537 177.300 0.055 0.000 1.151 65 P CA 0.779 63.933 63.100 0.090 0.000 0.787 65 P CB 0.045 31.820 31.700 0.124 0.000 0.788 66 M N -2.147 117.486 119.600 0.055 0.000 2.360 66 M HA -0.159 4.318 4.480 -0.005 0.000 0.202 66 M C 0.239 176.535 176.300 -0.008 0.000 0.390 66 M CA 0.700 56.018 55.300 0.031 0.000 0.470 66 M CB -2.236 30.390 32.600 0.043 0.000 1.637 66 M HN 0.158 nan 8.290 nan 0.000 0.885 67 G N -0.158 108.620 108.800 -0.035 0.000 2.704 67 G HA2 0.816 4.773 3.960 -0.005 0.000 0.293 67 G HA3 0.816 4.773 3.960 -0.005 0.000 0.293 67 G C -0.970 173.800 174.900 -0.216 0.000 1.421 67 G CA 0.121 45.130 45.100 -0.151 0.000 0.870 67 G HN 0.487 nan 8.290 nan 0.000 0.492 68 S N -0.905 114.554 115.700 -0.402 0.000 2.556 68 S HA 0.672 5.139 4.470 -0.005 0.000 0.271 68 S C -0.888 173.382 174.600 -0.549 0.000 1.135 68 S CA -0.799 57.206 58.200 -0.326 0.000 0.858 68 S CB 1.607 64.739 63.200 -0.113 0.000 1.114 68 S HN 0.497 nan 8.310 nan 0.000 0.468 69 F N 0.138 120.092 119.950 0.007 0.000 2.706 69 F HA 0.377 4.901 4.527 -0.005 0.000 0.313 69 F C 1.621 177.400 175.800 -0.035 0.000 1.096 69 F CA -0.496 57.492 58.000 -0.020 0.000 1.219 69 F CB 0.076 39.053 39.000 -0.039 0.000 1.051 69 F HN 0.489 nan 8.300 nan 0.000 0.568 70 E N 0.495 120.755 120.200 0.101 0.000 2.204 70 E HA -0.151 4.196 4.350 -0.005 0.000 0.195 70 E C 1.117 177.729 176.600 0.020 0.000 0.990 70 E CA 1.186 57.617 56.400 0.052 0.000 0.821 70 E CB -0.230 29.488 29.700 0.030 0.000 0.750 70 E HN 0.183 nan 8.360 nan 0.000 0.477 71 D N -1.528 118.871 120.400 -0.001 0.000 2.339 71 D HA 0.023 4.660 4.640 -0.005 0.000 0.217 71 D C 1.205 177.489 176.300 -0.026 0.000 1.050 71 D CA 1.052 55.040 54.000 -0.019 0.000 0.856 71 D CB 0.365 41.143 40.800 -0.036 0.000 0.922 71 D HN 0.320 nan 8.370 nan 0.000 0.518 72 T N -3.406 111.142 114.554 -0.010 0.000 2.980 72 T HA 0.256 4.603 4.350 -0.005 0.000 0.252 72 T C 0.754 175.444 174.700 -0.018 0.000 0.962 72 T CA -0.244 61.837 62.100 -0.031 0.000 0.932 72 T CB 0.417 69.256 68.868 -0.049 0.000 1.188 72 T HN -0.106 nan 8.240 nan 0.000 0.500 73 L N 3.590 124.827 121.223 0.023 0.000 2.322 73 L HA 0.560 4.897 4.340 -0.005 0.000 0.279 73 L C -2.184 174.681 176.870 -0.007 0.000 1.036 73 L CA -2.506 52.335 54.840 0.002 0.000 0.807 73 L CB 1.295 43.351 42.059 -0.006 0.000 1.226 73 L HN 0.069 nan 8.230 nan 0.000 0.433 74 P HA 0.080 nan 4.420 nan 0.000 0.274 74 P C 0.127 177.420 177.300 -0.012 0.000 1.256 74 P CA -0.587 62.510 63.100 -0.006 0.000 0.795 74 P CB 1.282 32.984 31.700 0.003 0.000 1.038 75 K N 1.317 121.713 120.400 -0.006 0.000 2.000 75 K HA -0.265 4.052 4.320 -0.005 0.000 0.218 75 K C 1.912 178.506 176.600 -0.011 0.000 1.053 75 K CA 2.498 58.780 56.287 -0.008 0.000 0.946 75 K CB -0.579 31.920 32.500 -0.002 0.000 0.723 75 K HN 0.512 nan 8.250 nan 0.000 0.446 76 N N 0.971 119.672 118.700 0.001 0.000 2.061 76 N HA -0.233 4.504 4.740 -0.005 0.000 0.193 76 N C 1.702 177.212 175.510 0.000 0.000 1.030 76 N CA 2.024 55.082 53.050 0.013 0.000 0.856 76 N CB -0.743 37.761 38.487 0.029 0.000 1.023 76 N HN 0.335 nan 8.380 nan 0.000 0.424 77 A N 1.090 123.893 122.820 -0.028 0.000 1.872 77 A HA 0.045 4.362 4.320 -0.005 0.000 0.214 77 A C 2.339 179.811 177.584 -0.186 0.000 1.187 77 A CA 1.150 53.126 52.037 -0.100 0.000 0.614 77 A CB -0.827 18.111 19.000 -0.103 0.000 0.826 77 A HN 0.272 nan 8.150 nan 0.000 0.442 78 L N 0.169 121.317 121.223 -0.125 0.000 2.127 78 L HA -0.172 4.165 4.340 -0.005 0.000 0.211 78 L C 1.504 178.305 176.870 -0.116 0.000 1.089 78 L CA 2.293 57.058 54.840 -0.125 0.000 0.757 78 L CB -0.589 41.444 42.059 -0.045 0.000 0.899 78 L HN 0.350 nan 8.230 nan 0.000 0.434 79 D N -0.646 119.709 120.400 -0.075 0.000 2.117 79 D HA -0.153 4.484 4.640 -0.005 0.000 0.198 79 D C 2.306 178.569 176.300 -0.061 0.000 0.982 79 D CA 1.459 55.425 54.000 -0.056 0.000 0.828 79 D CB -0.070 40.715 40.800 -0.025 0.000 0.967 79 D HN 0.381 nan 8.370 nan 0.000 0.464 80 L N 1.008 122.209 121.223 -0.037 0.000 2.017 80 L HA -0.156 4.181 4.340 -0.005 0.000 0.208 80 L C 2.738 179.620 176.870 0.021 0.000 1.073 80 L CA 0.954 55.828 54.840 0.056 0.000 0.745 80 L CB -0.669 41.540 42.059 0.251 0.000 0.894 80 L HN 0.010 nan 8.230 nan 0.000 0.432 81 V N -2.485 117.290 119.914 -0.232 0.000 2.490 81 V HA -0.238 3.879 4.120 -0.005 0.000 0.250 81 V C 2.217 178.200 176.094 -0.185 0.000 1.061 81 V CA 1.457 63.563 62.300 -0.323 0.000 1.064 81 V CB -0.755 30.651 31.823 -0.696 0.000 0.670 81 V HN 0.352 nan 8.190 nan 0.000 0.461 82 L N -0.111 121.022 121.223 -0.149 0.000 2.109 82 L HA -0.121 4.216 4.340 -0.005 0.000 0.207 82 L C 2.906 179.705 176.870 -0.120 0.000 1.086 82 L CA 2.075 56.851 54.840 -0.106 0.000 0.760 82 L CB -0.614 41.394 42.059 -0.084 0.000 0.910 82 L HN 0.408 nan 8.230 nan 0.000 0.437 83 Q N 0.133 119.858 119.800 -0.125 0.000 2.230 83 Q HA -0.163 4.174 4.340 -0.005 0.000 0.202 83 Q C 2.149 178.062 176.000 -0.144 0.000 0.963 83 Q CA 1.546 57.236 55.803 -0.189 0.000 0.866 83 Q CB 0.112 28.745 28.738 -0.175 0.000 0.931 83 Q HN 0.532 nan 8.270 nan 0.000 0.452 84 S N -0.545 115.135 115.700 -0.033 0.000 2.527 84 S HA 0.029 4.496 4.470 -0.005 0.000 0.222 84 S C 0.607 175.309 174.600 0.170 0.000 0.985 84 S CA 0.313 58.557 58.200 0.074 0.000 0.921 84 S CB 0.221 63.449 63.200 0.046 0.000 0.772 84 S HN 0.288 nan 8.310 nan 0.000 0.529 85 K N 0.098 120.518 120.400 0.032 0.000 3.349 85 K HA -0.130 4.187 4.320 -0.005 0.000 0.310 85 K C -0.101 176.539 176.600 0.067 0.000 1.267 85 K CA 0.533 56.825 56.287 0.009 0.000 0.920 85 K CB -2.396 30.076 32.500 -0.048 0.000 1.240 85 K HN 0.465 nan 8.250 nan 0.000 0.453 86 I N 1.745 122.325 120.570 0.016 0.000 2.775 86 I HA -0.082 4.085 4.170 -0.005 0.000 0.290 86 I C 1.568 177.661 176.117 -0.040 0.000 1.203 86 I CA 0.600 61.808 61.300 -0.153 0.000 1.433 86 I CB -0.912 36.787 38.000 -0.501 0.000 1.354 86 I HN 0.274 nan 8.210 nan 0.000 0.579 87 F N 3.616 123.695 119.950 0.214 0.000 2.969 87 F HA -0.272 4.252 4.527 -0.005 0.000 0.273 87 F C 0.597 176.500 175.800 0.171 0.000 0.986 87 F CA 0.102 58.235 58.000 0.221 0.000 0.926 87 F CB -1.346 37.824 39.000 0.283 0.000 0.887 87 F HN 0.584 nan 8.300 nan 0.000 0.816 88 Q N 0.488 120.448 119.800 0.266 0.000 2.323 88 Q HA 0.543 4.880 4.340 -0.005 0.000 0.271 88 Q C -0.186 175.861 176.000 0.079 0.000 1.048 88 Q CA -1.082 54.806 55.803 0.140 0.000 0.792 88 Q CB 3.230 32.000 28.738 0.053 0.000 1.280 88 Q HN 0.253 nan 8.270 nan 0.000 0.441 89 V N 0.081 120.036 119.914 0.068 0.000 2.843 89 V HA 0.298 4.415 4.120 -0.005 0.000 0.305 89 V C -0.037 176.025 176.094 -0.052 0.000 1.065 89 V CA -0.397 61.919 62.300 0.027 0.000 1.116 89 V CB 0.779 32.632 31.823 0.050 0.000 0.968 89 V HN 0.458 nan 8.190 nan 0.000 0.487 90 V N 6.315 126.165 119.914 -0.107 0.000 2.347 90 V HA 0.498 4.615 4.120 -0.005 0.000 0.280 90 V C 0.154 176.156 176.094 -0.153 0.000 1.021 90 V CA -0.352 61.845 62.300 -0.172 0.000 0.847 90 V CB 0.760 32.419 31.823 -0.272 0.000 0.990 90 V HN 0.806 nan 8.190 nan 0.000 0.444 91 L N 6.401 127.543 121.223 -0.135 0.000 2.333 91 L HA 0.684 5.021 4.340 -0.005 0.000 0.269 91 L C -1.837 174.963 176.870 -0.117 0.000 1.010 91 L CA -1.603 53.165 54.840 -0.120 0.000 0.818 91 L CB 2.100 44.101 42.059 -0.097 0.000 1.306 91 L HN 0.479 nan 8.230 nan 0.000 0.430 92 P HA 0.346 nan 4.420 nan 0.000 0.276 92 P C -1.725 175.496 177.300 -0.131 0.000 1.261 92 P CA -0.454 62.581 63.100 -0.109 0.000 0.800 92 P CB 0.946 32.592 31.700 -0.089 0.000 1.066 93 N N -0.898 117.713 118.700 -0.149 0.000 2.525 93 N HA 0.630 5.367 4.740 -0.005 0.000 0.270 93 N C -1.698 173.696 175.510 -0.192 0.000 1.321 93 N CA -0.756 52.186 53.050 -0.180 0.000 0.797 93 N CB 1.928 40.288 38.487 -0.211 0.000 1.529 93 N HN 0.487 nan 8.380 nan 0.000 0.491 94 D N -1.966 118.306 120.400 -0.214 0.000 2.694 94 D HA 0.216 4.853 4.640 -0.005 0.000 0.260 94 D C -0.462 175.691 176.300 -0.244 0.000 1.250 94 D CA -0.468 53.408 54.000 -0.206 0.000 0.763 94 D CB 1.539 42.256 40.800 -0.139 0.000 1.311 94 D HN 0.599 nan 8.370 nan 0.000 0.420 95 E N -0.179 119.882 120.200 -0.232 0.000 2.274 95 E HA -0.063 4.284 4.350 -0.005 0.000 0.194 95 E C -0.175 176.337 176.600 -0.147 0.000 0.996 95 E CA 0.535 56.799 56.400 -0.227 0.000 0.840 95 E CB 0.177 29.784 29.700 -0.155 0.000 0.772 95 E HN 0.243 nan 8.360 nan 0.000 0.491 96 D N 0.294 120.622 120.400 -0.119 0.000 2.453 96 D HA 0.007 4.644 4.640 -0.005 0.000 0.223 96 D C 0.013 176.245 176.300 -0.113 0.000 1.183 96 D CA -0.246 53.696 54.000 -0.098 0.000 0.933 96 D CB 0.110 40.870 40.800 -0.068 0.000 1.038 96 D HN 0.148 nan 8.370 nan 0.000 0.513 97 c N 2.320 120.843 118.600 -0.128 0.000 3.911 97 c HA 0.364 4.931 4.570 -0.005 0.000 0.318 97 c C 0.830 174.851 174.090 -0.115 0.000 1.643 97 c CA -0.641 55.622 56.329 -0.111 0.000 1.845 97 c CB -1.225 41.218 42.510 -0.111 0.000 2.981 97 c HN 0.431 nan 8.230 nan 0.000 0.656 98 L N 4.101 125.185 121.223 -0.232 0.000 2.384 98 L HA 0.312 4.649 4.340 -0.005 0.000 0.258 98 L C 0.683 177.213 176.870 -0.567 0.000 1.266 98 L CA 0.844 55.395 54.840 -0.481 0.000 1.162 98 L CB -0.634 40.946 42.059 -0.799 0.000 1.375 98 L HN 0.605 nan 8.230 nan 0.000 0.420 99 T N -0.802 113.700 114.554 -0.088 0.000 2.926 99 T HA 0.741 5.088 4.350 -0.005 0.000 0.289 99 T C -0.452 174.395 174.700 0.245 0.000 1.054 99 T CA -0.744 61.373 62.100 0.027 0.000 1.015 99 T CB 2.942 71.811 68.868 0.002 0.000 1.167 99 T HN 0.237 nan 8.240 nan 0.000 0.526 100 I N 0.639 121.219 120.570 0.016 0.000 2.730 100 I HA 0.563 4.730 4.170 -0.005 0.000 0.298 100 I C -1.707 174.336 176.117 -0.122 0.000 1.089 100 I CA -1.124 60.101 61.300 -0.126 0.000 1.041 100 I CB 2.107 39.800 38.000 -0.511 0.000 1.235 100 I HN 0.913 nan 8.210 nan 0.000 0.423 101 N N 5.105 123.801 118.700 -0.008 0.000 2.272 101 N HA 0.667 5.404 4.740 -0.005 0.000 0.305 101 N C -1.672 173.865 175.510 0.044 0.000 1.103 101 N CA -0.699 52.382 53.050 0.052 0.000 0.791 101 N CB 2.610 41.214 38.487 0.196 0.000 1.356 101 N HN 0.166 nan 8.380 nan 0.000 0.486 102 V N 2.039 121.991 119.914 0.064 0.000 2.483 102 V HA 0.454 4.571 4.120 -0.005 0.000 0.297 102 V C -0.612 175.613 176.094 0.219 0.000 1.027 102 V CA -0.576 61.759 62.300 0.059 0.000 0.855 102 V CB 1.181 32.864 31.823 -0.234 0.000 0.995 102 V HN 0.608 nan 8.190 nan 0.000 0.424 103 I N 6.206 126.908 120.570 0.220 0.000 2.389 103 I HA 0.644 4.811 4.170 -0.005 0.000 0.288 103 I C 0.077 176.312 176.117 0.197 0.000 0.999 103 I CA -0.555 60.864 61.300 0.198 0.000 1.129 103 I CB 1.610 39.694 38.000 0.140 0.000 1.288 103 I HN 0.721 nan 8.210 nan 0.000 0.444 104 R N 5.448 126.068 120.500 0.200 0.000 2.888 104 R HA 0.743 5.080 4.340 -0.005 0.000 0.266 104 R C -3.157 173.220 176.300 0.128 0.000 1.020 104 R CA -2.116 54.089 56.100 0.175 0.000 0.963 104 R CB 1.385 31.820 30.300 0.224 0.000 1.197 104 R HN 0.103 nan 8.270 nan 0.000 0.481 105 P HA 0.122 nan 4.420 nan 0.000 0.269 105 P C -2.413 174.932 177.300 0.075 0.000 1.215 105 P CA -1.068 62.075 63.100 0.073 0.000 0.780 105 P CB 0.195 31.931 31.700 0.060 0.000 0.898 106 P HA 0.009 nan 4.420 nan 0.000 0.271 106 P C 0.781 178.112 177.300 0.051 0.000 1.216 106 P CA 0.777 63.907 63.100 0.050 0.000 0.776 106 P CB 0.352 32.071 31.700 0.031 0.000 0.881 107 G N 1.748 110.581 108.800 0.054 0.000 2.241 107 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.244 107 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.244 107 G C 0.303 175.239 174.900 0.059 0.000 0.998 107 G CA 0.204 45.333 45.100 0.049 0.000 0.621 107 G HN 0.647 nan 8.290 nan 0.000 0.519 108 T N 3.491 118.091 114.554 0.077 0.000 2.908 108 T HA 0.425 4.772 4.350 -0.005 0.000 0.301 108 T C 0.751 175.500 174.700 0.083 0.000 1.019 108 T CA 0.295 62.446 62.100 0.083 0.000 1.152 108 T CB 0.801 69.736 68.868 0.113 0.000 0.966 108 T HN 0.394 nan 8.240 nan 0.000 0.540 109 R N 1.779 122.315 120.500 0.059 0.000 2.782 109 R HA 0.625 4.962 4.340 -0.005 0.000 0.258 109 R C 1.427 177.747 176.300 0.032 0.000 1.055 109 R CA -1.016 55.110 56.100 0.044 0.000 1.065 109 R CB 0.165 30.483 30.300 0.029 0.000 1.172 109 R HN 0.629 nan 8.270 nan 0.000 0.510 110 A N 0.652 123.477 122.820 0.007 0.000 2.032 110 A HA -0.179 4.138 4.320 -0.005 0.000 0.221 110 A C 1.481 179.063 177.584 -0.004 0.000 1.165 110 A CA 2.227 54.254 52.037 -0.017 0.000 0.645 110 A CB -0.483 18.488 19.000 -0.048 0.000 0.807 110 A HN 0.702 nan 8.150 nan 0.000 0.453 111 S N -1.080 114.622 115.700 0.003 0.000 2.605 111 S HA 0.481 4.948 4.470 -0.005 0.000 0.217 111 S C 1.643 176.250 174.600 0.013 0.000 0.958 111 S CA 0.623 58.826 58.200 0.004 0.000 0.919 111 S CB -0.035 63.166 63.200 0.001 0.000 0.780 111 S HN 0.772 nan 8.310 nan 0.000 0.507 112 A N 2.181 125.014 122.820 0.022 0.000 1.986 112 A HA 0.260 4.577 4.320 -0.005 0.000 0.220 112 A C 2.081 179.679 177.584 0.023 0.000 1.171 112 A CA 1.146 53.200 52.037 0.028 0.000 0.640 112 A CB -1.694 17.331 19.000 0.042 0.000 0.811 112 A HN 1.601 nan 8.150 nan 0.000 0.451 113 G N -1.192 107.622 108.800 0.023 0.000 2.341 113 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.292 113 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.292 113 G C 0.059 174.971 174.900 0.019 0.000 1.021 113 G CA 0.506 45.617 45.100 0.017 0.000 0.905 113 G HN 0.562 nan 8.290 nan 0.000 0.508 114 L N -0.264 120.977 121.223 0.029 0.000 2.452 114 L HA 0.324 4.661 4.340 -0.005 0.000 0.267 114 L C -1.514 175.370 176.870 0.023 0.000 1.188 114 L CA -2.041 52.816 54.840 0.029 0.000 0.821 114 L CB 0.420 42.505 42.059 0.043 0.000 1.102 114 L HN -0.054 nan 8.230 nan 0.000 0.470 115 P HA 0.079 nan 4.420 nan 0.000 0.269 115 P C -1.007 176.302 177.300 0.014 0.000 1.215 115 P CA -0.141 62.961 63.100 0.003 0.000 0.780 115 P CB 0.791 32.485 31.700 -0.011 0.000 0.898 116 V N 3.849 123.768 119.914 0.010 0.000 2.487 116 V HA 0.369 4.486 4.120 -0.005 0.000 0.298 116 V C 0.096 176.195 176.094 0.009 0.000 1.028 116 V CA -0.342 61.969 62.300 0.018 0.000 0.860 116 V CB 1.421 33.255 31.823 0.017 0.000 0.991 116 V HN 0.472 nan 8.190 nan 0.000 0.427 117 M N 5.754 125.361 119.600 0.013 0.000 2.055 117 M HA 0.403 4.880 4.480 -0.005 0.000 0.347 117 M C -1.008 175.351 176.300 0.099 0.000 1.123 117 M CA -0.656 54.643 55.300 -0.001 0.000 1.035 117 M CB 1.325 33.861 32.600 -0.106 0.000 1.484 117 M HN 0.416 nan 8.290 nan 0.000 0.428 118 L N 5.442 126.751 121.223 0.144 0.000 2.261 118 L HA 0.361 4.698 4.340 -0.005 0.000 0.289 118 L C -0.985 176.008 176.870 0.206 0.000 1.059 118 L CA 0.048 54.941 54.840 0.089 0.000 0.816 118 L CB 0.382 42.430 42.059 -0.019 0.000 1.191 118 L HN 0.688 nan 8.230 nan 0.000 0.431 119 W N 8.019 129.228 121.300 -0.151 0.000 2.417 119 W HA 0.486 5.143 4.660 -0.005 0.000 0.317 119 W C -1.396 174.999 176.519 -0.207 0.000 1.121 119 W CA -0.882 56.246 57.345 -0.362 0.000 1.208 119 W CB 1.256 30.482 29.460 -0.391 0.000 1.253 119 W HN 0.380 nan 8.180 nan 0.000 0.533 120 I N 9.101 129.053 120.570 -1.029 0.000 2.420 120 I HA 0.116 4.283 4.170 -0.005 0.000 0.282 120 I C 0.097 175.393 176.117 -1.368 0.000 1.019 120 I CA -0.960 59.805 61.300 -0.890 0.000 1.130 120 I CB 0.618 38.239 38.000 -0.632 0.000 1.262 120 I HN 0.240 nan 8.210 nan 0.000 0.454 121 F N 4.468 123.953 119.950 -0.774 0.000 2.490 121 F HA 0.657 5.181 4.527 -0.005 0.000 0.336 121 F C 0.653 176.369 175.800 -0.139 0.000 1.178 121 F CA -0.717 57.070 58.000 -0.355 0.000 1.301 121 F CB 0.161 39.348 39.000 0.312 0.000 1.175 121 F HN 0.359 nan 8.300 nan 0.000 0.593 122 G N -0.118 108.804 108.800 0.203 0.000 2.470 122 G HA2 0.518 4.475 3.960 -0.005 0.000 0.320 122 G HA3 0.518 4.475 3.960 -0.005 0.000 0.320 122 G C -0.185 174.974 174.900 0.433 0.000 1.245 122 G CA -0.594 44.581 45.100 0.125 0.000 0.935 122 G HN 1.284 nan 8.290 nan 0.000 0.476 123 G N -0.102 108.912 108.800 0.357 0.000 5.302 123 G HA2 0.501 4.458 3.960 -0.005 0.000 0.223 123 G HA3 0.501 4.458 3.960 -0.005 0.000 0.223 123 G C 0.901 176.012 174.900 0.351 0.000 0.832 123 G CA 0.532 45.897 45.100 0.442 0.000 0.714 123 G HN 1.911 nan 8.290 nan 0.000 0.444 124 G N 0.291 109.243 108.800 0.254 0.000 2.203 124 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.263 124 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.263 124 G C 0.765 175.821 174.900 0.260 0.000 1.012 124 G CA 0.427 45.667 45.100 0.235 0.000 0.749 124 G HN 1.235 nan 8.290 nan 0.000 0.512 125 F N -1.895 118.208 119.950 0.256 0.000 3.048 125 F HA -0.235 4.289 4.527 -0.005 0.000 0.287 125 F C 1.372 177.363 175.800 0.318 0.000 0.796 125 F CA 1.845 59.965 58.000 0.200 0.000 1.111 125 F CB -1.759 37.126 39.000 -0.192 0.000 1.320 125 F HN 0.527 nan 8.300 nan 0.000 0.430 126 E N -0.882 119.575 120.200 0.429 0.000 2.571 126 E HA 0.406 4.753 4.350 -0.005 0.000 0.222 126 E C 0.181 176.970 176.600 0.316 0.000 0.904 126 E CA 0.468 57.098 56.400 0.383 0.000 1.157 126 E CB 0.770 30.686 29.700 0.360 0.000 1.158 126 E HN 0.332 nan 8.360 nan 0.000 0.540 127 L N -3.427 117.976 121.223 0.300 0.000 2.963 127 L HA 0.880 5.217 4.340 -0.005 0.000 0.273 127 L C -0.175 176.806 176.870 0.185 0.000 1.078 127 L CA -0.482 54.482 54.840 0.207 0.000 0.970 127 L CB 0.876 43.048 42.059 0.188 0.000 1.564 127 L HN -0.036 nan 8.230 nan 0.000 0.381 128 G N -2.226 106.547 108.800 -0.044 0.000 2.570 128 G HA2 0.567 4.524 3.960 -0.005 0.000 0.686 128 G HA3 0.567 4.524 3.960 -0.005 0.000 0.686 128 G C -0.564 173.691 174.900 -1.075 0.000 1.257 128 G CA 0.070 44.935 45.100 -0.392 0.000 0.846 128 G HN 2.277 nan 8.290 nan 0.000 0.627 129 G N -1.544 106.334 108.800 -1.537 0.000 2.646 129 G HA2 0.760 4.717 3.960 -0.005 0.000 0.291 129 G HA3 0.760 4.717 3.960 -0.005 0.000 0.291 129 G C 0.945 175.344 174.900 -0.835 0.000 1.445 129 G CA 0.808 45.161 45.100 -1.246 0.000 0.814 129 G HN 2.066 nan 8.290 nan 0.000 0.495 130 S N -0.491 115.052 115.700 -0.262 0.000 2.419 130 S HA -0.170 4.297 4.470 -0.005 0.000 0.233 130 S C 2.443 176.979 174.600 -0.106 0.000 1.016 130 S CA 2.095 60.369 58.200 0.123 0.000 0.974 130 S CB -0.442 62.924 63.200 0.277 0.000 0.786 130 S HN 1.441 nan 8.310 nan 0.000 0.492 131 S N 1.077 116.500 115.700 -0.463 0.000 2.423 131 S HA 0.104 4.571 4.470 -0.005 0.000 0.231 131 S C 0.647 174.932 174.600 -0.524 0.000 1.014 131 S CA 0.003 57.662 58.200 -0.902 0.000 0.965 131 S CB -0.748 61.856 63.200 -0.993 0.000 0.785 131 S HN 0.429 nan 8.310 nan 0.000 0.495 132 L N 1.471 122.423 121.223 -0.451 0.000 2.436 132 L HA 0.408 4.745 4.340 -0.005 0.000 0.265 132 L C -0.676 175.969 176.870 -0.375 0.000 1.168 132 L CA -0.245 54.257 54.840 -0.564 0.000 0.815 132 L CB -0.660 40.846 42.059 -0.922 0.000 1.109 132 L HN 0.345 nan 8.230 nan 0.000 0.462 133 F N 2.206 122.140 119.950 -0.027 0.000 2.576 133 F HA -0.142 4.382 4.527 -0.005 0.000 0.316 133 F C -2.031 173.574 175.800 -0.324 0.000 1.063 133 F CA -0.455 57.413 58.000 -0.220 0.000 1.093 133 F CB -2.414 36.539 39.000 -0.078 0.000 1.399 133 F HN 0.345 nan 8.300 nan 0.000 0.819 134 P HA 0.229 nan 4.420 nan 0.000 0.271 134 P C 0.963 178.036 177.300 -0.379 0.000 1.218 134 P CA 0.318 63.309 63.100 -0.182 0.000 0.780 134 P CB 1.339 32.993 31.700 -0.076 0.000 0.901 135 G N 1.978 110.410 108.800 -0.613 0.000 2.985 135 G HA2 -0.084 3.873 3.960 -0.005 0.000 0.209 135 G HA3 -0.084 3.873 3.960 -0.005 0.000 0.209 135 G C 0.731 175.349 174.900 -0.468 0.000 1.165 135 G CA 0.048 44.532 45.100 -1.026 0.000 0.776 135 G HN 0.371 nan 8.290 nan 0.000 0.541 136 D N 0.335 120.577 120.400 -0.265 0.000 2.106 136 D HA -0.216 4.421 4.640 -0.005 0.000 0.191 136 D C 2.212 178.455 176.300 -0.096 0.000 0.997 136 D CA 1.444 55.368 54.000 -0.125 0.000 0.834 136 D CB -0.095 40.665 40.800 -0.067 0.000 0.956 136 D HN 0.425 nan 8.370 nan 0.000 0.448 137 Q N -0.428 119.306 119.800 -0.110 0.000 2.135 137 Q HA -0.235 4.102 4.340 -0.005 0.000 0.204 137 Q C 2.021 177.987 176.000 -0.056 0.000 0.981 137 Q CA 1.202 56.961 55.803 -0.074 0.000 0.856 137 Q CB -0.089 28.597 28.738 -0.088 0.000 0.902 137 Q HN 0.227 nan 8.270 nan 0.000 0.425 138 M N -0.496 119.064 119.600 -0.068 0.000 2.067 138 M HA -0.142 4.335 4.480 -0.005 0.000 0.260 138 M C 1.882 178.188 176.300 0.010 0.000 1.069 138 M CA 1.471 56.766 55.300 -0.009 0.000 1.117 138 M CB -0.291 32.340 32.600 0.051 0.000 1.334 138 M HN 0.130 nan 8.290 nan 0.000 0.407 139 V N 0.562 120.479 119.914 0.005 0.000 2.287 139 V HA -0.274 3.843 4.120 -0.005 0.000 0.248 139 V C 2.591 178.694 176.094 0.016 0.000 1.053 139 V CA 1.905 64.223 62.300 0.029 0.000 1.027 139 V CB -1.756 30.088 31.823 0.035 0.000 0.646 139 V HN 0.660 nan 8.190 nan 0.000 0.447 140 A N 0.084 122.903 122.820 -0.001 0.000 1.908 140 A HA -0.293 4.024 4.320 -0.005 0.000 0.218 140 A C 2.231 179.814 177.584 -0.002 0.000 1.181 140 A CA 2.436 54.473 52.037 -0.001 0.000 0.627 140 A CB -0.506 18.490 19.000 -0.007 0.000 0.818 140 A HN 0.481 nan 8.150 nan 0.000 0.445 141 K N 0.899 121.296 120.400 -0.006 0.000 2.057 141 K HA -0.108 4.209 4.320 -0.005 0.000 0.206 141 K C 2.279 178.876 176.600 -0.005 0.000 1.050 141 K CA 2.038 58.319 56.287 -0.010 0.000 0.935 141 K CB -0.560 31.930 32.500 -0.017 0.000 0.715 141 K HN 0.543 nan 8.250 nan 0.000 0.439 142 S N -0.434 115.269 115.700 0.006 0.000 2.370 142 S HA -0.127 4.340 4.470 -0.005 0.000 0.226 142 S C 2.048 176.654 174.600 0.010 0.000 1.033 142 S CA 1.457 59.664 58.200 0.011 0.000 1.011 142 S CB -0.844 62.371 63.200 0.025 0.000 0.852 142 S HN 0.051 nan 8.310 nan 0.000 0.457 143 V N 1.623 121.544 119.914 0.013 0.000 2.343 143 V HA -0.092 4.025 4.120 -0.005 0.000 0.247 143 V C 2.553 178.649 176.094 0.004 0.000 1.051 143 V CA 1.719 64.026 62.300 0.013 0.000 1.036 143 V CB -0.927 30.905 31.823 0.016 0.000 0.654 143 V HN 0.433 nan 8.190 nan 0.000 0.451 144 L N 0.356 121.578 121.223 -0.002 0.000 2.131 144 L HA -0.123 4.214 4.340 -0.005 0.000 0.210 144 L C 2.139 179.000 176.870 -0.015 0.000 1.092 144 L CA 2.070 56.905 54.840 -0.009 0.000 0.759 144 L CB -0.437 41.614 42.059 -0.014 0.000 0.903 144 L HN 0.479 nan 8.230 nan 0.000 0.435 145 M N -3.488 116.102 119.600 -0.016 0.000 2.431 145 M HA 0.453 4.930 4.480 -0.005 0.000 0.237 145 M C 1.301 177.592 176.300 -0.014 0.000 1.130 145 M CA 0.627 55.913 55.300 -0.022 0.000 1.002 145 M CB -0.060 32.522 32.600 -0.030 0.000 1.524 145 M HN 0.152 nan 8.290 nan 0.000 0.482 146 G N 2.269 111.066 108.800 -0.006 0.000 2.143 146 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.248 146 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.248 146 G C 0.071 174.971 174.900 0.001 0.000 0.991 146 G CA 0.288 45.387 45.100 -0.001 0.000 0.689 146 G HN 0.604 nan 8.290 nan 0.000 0.522 147 K N 0.859 121.261 120.400 0.002 0.000 3.237 147 K HA 0.237 4.554 4.320 -0.005 0.000 0.197 147 K C -2.570 174.037 176.600 0.012 0.000 1.133 147 K CA -1.501 54.789 56.287 0.005 0.000 0.944 147 K CB 1.847 34.348 32.500 0.002 0.000 0.952 147 K HN 0.269 nan 8.250 nan 0.000 0.515 148 P HA -0.088 nan 4.420 nan 0.000 0.261 148 P C -0.013 177.308 177.300 0.034 0.000 1.183 148 P CA 0.203 63.320 63.100 0.028 0.000 0.761 148 P CB 0.909 32.628 31.700 0.031 0.000 0.785 149 V N 2.205 122.146 119.914 0.045 0.000 3.046 149 V HA 0.610 4.727 4.120 -0.005 0.000 0.316 149 V C -0.220 175.924 176.094 0.083 0.000 1.104 149 V CA -1.307 61.025 62.300 0.053 0.000 1.006 149 V CB 2.188 34.038 31.823 0.045 0.000 1.058 149 V HN 0.297 nan 8.190 nan 0.000 0.440 150 I N 3.065 123.689 120.570 0.089 0.000 2.354 150 I HA 0.412 4.579 4.170 -0.005 0.000 0.292 150 I C -0.442 175.765 176.117 0.150 0.000 0.989 150 I CA -0.463 60.908 61.300 0.119 0.000 1.188 150 I CB 1.147 39.205 38.000 0.096 0.000 1.342 150 I HN 0.817 nan 8.210 nan 0.000 0.457 151 H N 6.938 126.061 119.070 0.089 0.000 2.489 151 H HA 0.547 5.100 4.556 -0.005 0.000 0.322 151 H C -1.583 173.818 175.328 0.122 0.000 1.091 151 H CA -0.377 55.747 56.048 0.126 0.000 1.291 151 H CB 1.628 31.464 29.762 0.123 0.000 1.436 151 H HN 0.263 nan 8.280 nan 0.000 0.480 152 V N 4.628 124.477 119.914 -0.108 0.000 2.588 152 V HA 0.320 4.437 4.120 -0.005 0.000 0.304 152 V C -0.481 175.591 176.094 -0.035 0.000 1.042 152 V CA -0.698 61.593 62.300 -0.014 0.000 0.877 152 V CB 1.785 33.586 31.823 -0.038 0.000 0.996 152 V HN 0.916 nan 8.190 nan 0.000 0.425 153 S N 5.342 121.122 115.700 0.133 0.000 2.549 153 S HA 0.917 5.384 4.470 -0.005 0.000 0.280 153 S C -0.842 173.867 174.600 0.182 0.000 1.109 153 S CA -0.815 57.537 58.200 0.252 0.000 0.905 153 S CB 2.414 65.944 63.200 0.550 0.000 1.081 153 S HN 0.894 nan 8.310 nan 0.000 0.477 154 M N 1.091 120.798 119.600 0.177 0.000 2.690 154 M HA 0.596 5.073 4.480 -0.005 0.000 0.302 154 M C -1.615 174.917 176.300 0.386 0.000 1.234 154 M CA -0.449 54.950 55.300 0.166 0.000 0.853 154 M CB 0.632 33.174 32.600 -0.097 0.000 1.748 154 M HN 0.781 nan 8.290 nan 0.000 0.469 155 N N 0.854 119.803 118.700 0.414 0.000 2.487 155 N HA 0.697 5.434 4.740 -0.005 0.000 0.292 155 N C -1.746 174.056 175.510 0.487 0.000 1.108 155 N CA -0.367 52.944 53.050 0.436 0.000 0.956 155 N CB 1.321 39.940 38.487 0.220 0.000 1.176 155 N HN 0.677 nan 8.380 nan 0.000 0.484 156 Y N -1.693 118.838 120.300 0.385 0.000 2.534 156 Y HA 0.485 5.032 4.550 -0.005 0.000 0.345 156 Y C -0.635 175.424 175.900 0.265 0.000 1.031 156 Y CA -1.430 56.818 58.100 0.248 0.000 1.022 156 Y CB 0.729 39.263 38.460 0.123 0.000 1.292 156 Y HN 0.219 nan 8.280 nan 0.000 0.459 157 R N 1.964 122.649 120.500 0.309 0.000 2.570 157 R HA 0.482 4.819 4.340 -0.005 0.000 0.277 157 R C -0.218 176.312 176.300 0.384 0.000 1.039 157 R CA -0.054 56.190 56.100 0.239 0.000 1.065 157 R CB 0.805 31.215 30.300 0.185 0.000 0.964 157 R HN 0.715 nan 8.270 nan 0.000 0.428 158 V N -0.579 119.573 119.914 0.397 0.000 3.164 158 V HA 0.906 5.023 4.120 -0.005 0.000 0.313 158 V C 0.599 177.003 176.094 0.516 0.000 1.188 158 V CA -0.345 62.299 62.300 0.574 0.000 1.058 158 V CB 1.167 33.252 31.823 0.436 0.000 1.110 158 V HN 1.064 nan 8.190 nan 0.000 0.453 159 A N 1.034 124.108 122.820 0.423 0.000 5.695 159 A HA -0.251 4.066 4.320 -0.005 0.000 0.297 159 A C 1.929 179.171 177.584 -0.570 0.000 1.947 159 A CA 2.983 54.927 52.037 -0.155 0.000 0.717 159 A CB -2.505 16.522 19.000 0.044 0.000 1.252 159 A HN 2.667 nan 8.150 nan 0.000 0.378 160 S N -1.534 113.534 115.700 -1.055 0.000 2.399 160 S HA -0.158 4.309 4.470 -0.005 0.000 0.231 160 S C 1.664 176.204 174.600 -0.100 0.000 1.022 160 S CA 1.726 59.552 58.200 -0.623 0.000 0.983 160 S CB -0.638 62.170 63.200 -0.654 0.000 0.803 160 S HN 0.778 nan 8.310 nan 0.000 0.480 161 W N 1.692 123.029 121.300 0.063 0.000 2.363 161 W HA 0.147 4.803 4.660 -0.005 0.000 0.296 161 W C 2.406 178.976 176.519 0.085 0.000 1.212 161 W CA 0.968 58.353 57.345 0.068 0.000 1.260 161 W CB -0.960 28.497 29.460 -0.004 0.000 1.131 161 W HN 0.608 nan 8.180 nan 0.000 0.530 162 G N -2.636 106.332 108.800 0.280 0.000 3.062 162 G HA2 0.119 4.076 3.960 -0.005 0.000 0.228 162 G HA3 0.119 4.076 3.960 -0.005 0.000 0.228 162 G C 0.265 174.879 174.900 -0.477 0.000 1.094 162 G CA -0.032 45.045 45.100 -0.037 0.000 0.782 162 G HN 0.073 nan 8.290 nan 0.000 0.541 163 F N 0.070 120.175 119.950 0.260 0.000 2.739 163 F HA 0.420 4.944 4.527 -0.005 0.000 0.366 163 F C 0.006 175.966 175.800 0.267 0.000 1.279 163 F CA -1.002 57.145 58.000 0.245 0.000 1.151 163 F CB 0.606 39.762 39.000 0.260 0.000 1.132 163 F HN -0.101 nan 8.300 nan 0.000 0.511 164 L N 1.548 122.943 121.223 0.288 0.000 2.456 164 L HA 0.585 4.922 4.340 -0.005 0.000 0.272 164 L C 0.303 177.212 176.870 0.065 0.000 1.189 164 L CA 0.404 55.349 54.840 0.174 0.000 0.846 164 L CB 0.371 42.349 42.059 -0.134 0.000 1.111 164 L HN 0.263 nan 8.230 nan 0.000 0.475 165 A N 2.692 125.524 122.820 0.020 0.000 3.822 165 A HA 0.981 5.298 4.320 -0.005 0.000 0.181 165 A C 0.253 177.674 177.584 -0.272 0.000 0.902 165 A CA -0.178 51.815 52.037 -0.074 0.000 0.825 165 A CB -0.031 18.964 19.000 -0.007 0.000 1.447 165 A HN 1.767 nan 8.150 nan 0.000 0.732 166 G N -1.994 106.673 108.800 -0.222 0.000 2.712 166 G HA2 0.007 3.964 3.960 -0.005 0.000 0.683 166 G HA3 0.007 3.964 3.960 -0.005 0.000 0.683 166 G C -1.801 172.901 174.900 -0.330 0.000 1.320 166 G CA 0.000 44.905 45.100 -0.326 0.000 0.847 166 G HN 0.705 nan 8.290 nan 0.000 0.553 167 P HA -0.026 nan 4.420 nan 0.000 0.216 167 P C 0.954 178.132 177.300 -0.202 0.000 1.153 167 P CA 1.850 64.846 63.100 -0.173 0.000 0.848 167 P CB 0.070 31.716 31.700 -0.089 0.000 0.787 168 D N 0.033 120.244 120.400 -0.316 0.000 2.097 168 D HA -0.107 4.530 4.640 -0.005 0.000 0.195 168 D C 2.174 178.339 176.300 -0.224 0.000 0.989 168 D CA 0.819 54.682 54.000 -0.228 0.000 0.827 168 D CB -0.555 40.130 40.800 -0.192 0.000 0.966 168 D HN 0.075 nan 8.370 nan 0.000 0.456 169 I N 0.903 121.259 120.570 -0.357 0.000 2.142 169 I HA -0.248 3.919 4.170 -0.005 0.000 0.240 169 I C 2.478 178.527 176.117 -0.114 0.000 1.078 169 I CA 1.119 62.284 61.300 -0.226 0.000 1.343 169 I CB -1.006 36.832 38.000 -0.270 0.000 1.046 169 I HN 0.034 nan 8.210 nan 0.000 0.405 170 Q N 1.644 121.371 119.800 -0.121 0.000 2.061 170 Q HA -0.204 4.133 4.340 -0.005 0.000 0.204 170 Q C 1.852 177.832 176.000 -0.033 0.000 0.984 170 Q CA 1.890 57.660 55.803 -0.055 0.000 0.846 170 Q CB -0.348 28.355 28.738 -0.058 0.000 0.902 170 Q HN 0.409 nan 8.270 nan 0.000 0.421 171 N N 0.260 118.930 118.700 -0.049 0.000 2.289 171 N HA -0.159 4.578 4.740 -0.005 0.000 0.184 171 N C 1.285 176.790 175.510 -0.009 0.000 1.016 171 N CA 1.251 54.285 53.050 -0.027 0.000 0.872 171 N CB -0.123 38.346 38.487 -0.030 0.000 0.973 171 N HN 0.526 nan 8.380 nan 0.000 0.433 172 E N -0.070 120.124 120.200 -0.011 0.000 2.385 172 E HA 0.044 4.391 4.350 -0.005 0.000 0.194 172 E C 0.340 176.959 176.600 0.032 0.000 1.013 172 E CA 0.330 56.736 56.400 0.011 0.000 0.866 172 E CB 0.128 29.834 29.700 0.010 0.000 0.832 172 E HN 0.303 nan 8.360 nan 0.000 0.500 173 G N 0.887 109.709 108.800 0.037 0.000 2.171 173 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.238 173 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.238 173 G C 0.402 175.363 174.900 0.103 0.000 1.039 173 G CA 0.528 45.681 45.100 0.087 0.000 0.759 173 G HN 0.230 nan 8.290 nan 0.000 0.501 174 S N 0.051 115.788 115.700 0.063 0.000 2.561 174 S HA 0.505 4.972 4.470 -0.005 0.000 0.245 174 S C 1.318 175.971 174.600 0.089 0.000 1.001 174 S CA 0.163 58.399 58.200 0.060 0.000 1.002 174 S CB 0.709 63.946 63.200 0.061 0.000 0.805 174 S HN 1.198 nan 8.310 nan 0.000 0.458 175 G N 1.775 110.646 108.800 0.118 0.000 2.544 175 G HA2 0.288 4.245 3.960 -0.005 0.000 0.242 175 G HA3 0.288 4.245 3.960 -0.005 0.000 0.242 175 G C 0.171 175.181 174.900 0.184 0.000 1.247 175 G CA -0.489 44.686 45.100 0.125 0.000 0.840 175 G HN 0.404 nan 8.290 nan 0.000 0.578 176 N N -0.663 118.131 118.700 0.157 0.000 2.714 176 N HA -0.235 4.502 4.740 -0.005 0.000 0.253 176 N C 1.377 176.906 175.510 0.031 0.000 1.024 176 N CA 0.779 53.894 53.050 0.108 0.000 0.726 176 N CB -1.215 37.403 38.487 0.220 0.000 0.908 176 N HN 0.839 nan 8.380 nan 0.000 0.542 177 A N 0.246 123.023 122.820 -0.071 0.000 1.908 177 A HA -0.020 4.297 4.320 -0.005 0.000 0.218 177 A C 2.290 179.824 177.584 -0.083 0.000 1.181 177 A CA 2.193 54.239 52.037 0.014 0.000 0.627 177 A CB -0.766 18.246 19.000 0.019 0.000 0.818 177 A HN 0.567 nan 8.150 nan 0.000 0.445 178 G N -0.210 108.304 108.800 -0.477 0.000 2.440 178 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.218 178 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.218 178 G C 1.562 176.432 174.900 -0.049 0.000 1.154 178 G CA 1.101 46.058 45.100 -0.237 0.000 0.767 178 G HN 0.441 nan 8.290 nan 0.000 0.552 179 L N -0.541 120.638 121.223 -0.074 0.000 2.093 179 L HA -0.064 4.273 4.340 -0.005 0.000 0.208 179 L C 2.762 179.489 176.870 -0.239 0.000 1.085 179 L CA 0.891 55.657 54.840 -0.123 0.000 0.755 179 L CB -0.471 41.571 42.059 -0.029 0.000 0.904 179 L HN 0.243 nan 8.230 nan 0.000 0.435 180 H N -0.018 119.007 119.070 -0.076 0.000 2.387 180 H HA -0.172 4.381 4.556 -0.005 0.000 0.299 180 H C 1.811 177.112 175.328 -0.045 0.000 1.099 180 H CA 1.647 57.647 56.048 -0.079 0.000 1.315 180 H CB -0.070 29.676 29.762 -0.027 0.000 1.380 180 H HN 0.377 nan 8.280 nan 0.000 0.513 181 D N 0.737 121.228 120.400 0.152 0.000 2.123 181 D HA -0.133 4.504 4.640 -0.005 0.000 0.196 181 D C 2.275 178.658 176.300 0.139 0.000 0.992 181 D CA 0.900 55.049 54.000 0.249 0.000 0.833 181 D CB -0.244 40.742 40.800 0.310 0.000 0.954 181 D HN 0.511 nan 8.370 nan 0.000 0.455 182 Q N -0.051 119.729 119.800 -0.033 0.000 2.050 182 Q HA -0.126 4.211 4.340 -0.005 0.000 0.202 182 Q C 2.262 178.081 176.000 -0.300 0.000 0.980 182 Q CA 0.977 56.663 55.803 -0.196 0.000 0.840 182 Q CB -0.013 28.596 28.738 -0.216 0.000 0.898 182 Q HN 0.013 nan 8.270 nan 0.000 0.424 183 R N 0.873 121.202 120.500 -0.284 0.000 2.081 183 R HA -0.148 4.189 4.340 -0.005 0.000 0.235 183 R C 2.016 178.172 176.300 -0.241 0.000 1.131 183 R CA 1.013 56.893 56.100 -0.367 0.000 0.960 183 R CB -0.654 29.325 30.300 -0.536 0.000 0.856 183 R HN 0.237 nan 8.270 nan 0.000 0.436 184 L N 0.045 121.209 121.223 -0.098 0.000 2.083 184 L HA 0.025 4.362 4.340 -0.005 0.000 0.209 184 L C 1.991 178.789 176.870 -0.120 0.000 1.083 184 L CA 2.133 56.969 54.840 -0.007 0.000 0.752 184 L CB -0.894 41.293 42.059 0.214 0.000 0.899 184 L HN 0.238 nan 8.230 nan 0.000 0.433 185 A N -0.613 121.980 122.820 -0.377 0.000 1.902 185 A HA -0.241 4.076 4.320 -0.005 0.000 0.217 185 A C 2.267 179.667 177.584 -0.307 0.000 1.181 185 A CA 2.178 53.798 52.037 -0.695 0.000 0.623 185 A CB -0.559 17.902 19.000 -0.899 0.000 0.818 185 A HN 0.532 nan 8.150 nan 0.000 0.443 186 M N -0.943 118.479 119.600 -0.298 0.000 2.159 186 M HA -0.222 4.255 4.480 -0.005 0.000 0.263 186 M C 2.357 178.551 176.300 -0.177 0.000 1.063 186 M CA 1.671 56.834 55.300 -0.227 0.000 1.110 186 M CB -0.388 32.037 32.600 -0.292 0.000 1.374 186 M HN 0.483 nan 8.290 nan 0.000 0.411 187 Q N -1.186 118.450 119.800 -0.273 0.000 2.172 187 Q HA -0.198 4.139 4.340 -0.005 0.000 0.200 187 Q C 1.814 177.739 176.000 -0.125 0.000 0.964 187 Q CA 1.414 56.937 55.803 -0.467 0.000 0.855 187 Q CB -0.222 27.996 28.738 -0.868 0.000 0.918 187 Q HN 0.638 nan 8.270 nan 0.000 0.444 188 W N 0.479 121.668 121.300 -0.185 0.000 2.358 188 W HA -0.187 4.470 4.660 -0.005 0.000 0.303 188 W C 1.796 178.273 176.519 -0.070 0.000 1.208 188 W CA 1.158 58.456 57.345 -0.078 0.000 1.274 188 W CB -0.045 29.350 29.460 -0.109 0.000 1.138 188 W HN -0.168 nan 8.180 nan 0.000 0.515 189 V N 1.192 121.206 119.914 0.167 0.000 2.343 189 V HA -0.310 3.807 4.120 -0.005 0.000 0.247 189 V C 2.486 178.545 176.094 -0.059 0.000 1.051 189 V CA 2.108 64.440 62.300 0.053 0.000 1.036 189 V CB -1.642 30.207 31.823 0.044 0.000 0.654 189 V HN 0.326 nan 8.190 nan 0.000 0.451 190 A N -0.221 122.589 122.820 -0.017 0.000 1.902 190 A HA -0.249 4.068 4.320 -0.005 0.000 0.217 190 A C 1.980 179.569 177.584 0.009 0.000 1.181 190 A CA 2.083 54.143 52.037 0.038 0.000 0.623 190 A CB -0.495 18.604 19.000 0.165 0.000 0.818 190 A HN 0.569 nan 8.150 nan 0.000 0.443 191 D N -0.743 119.635 120.400 -0.036 0.000 2.249 191 D HA -0.023 4.614 4.640 -0.005 0.000 0.205 191 D C 1.085 177.234 176.300 -0.250 0.000 0.962 191 D CA 0.769 54.710 54.000 -0.098 0.000 0.860 191 D CB -0.123 40.635 40.800 -0.069 0.000 0.955 191 D HN 0.495 nan 8.370 nan 0.000 0.505 192 N N -0.013 118.419 118.700 -0.447 0.000 2.257 192 N HA 0.016 4.753 4.740 -0.005 0.000 0.200 192 N C 1.639 177.036 175.510 -0.188 0.000 1.163 192 N CA -0.173 52.582 53.050 -0.491 0.000 0.891 192 N CB 0.929 38.715 38.487 -1.167 0.000 1.067 192 N HN 0.021 nan 8.380 nan 0.000 0.497 193 I N 2.582 123.064 120.570 -0.147 0.000 2.423 193 I HA -0.161 4.006 4.170 -0.005 0.000 0.254 193 I C 2.176 178.361 176.117 0.114 0.000 1.151 193 I CA 0.611 61.925 61.300 0.024 0.000 1.421 193 I CB -0.264 37.721 38.000 -0.025 0.000 1.079 193 I HN 0.069 nan 8.210 nan 0.000 0.431 194 A N 0.099 122.935 122.820 0.028 0.000 1.940 194 A HA -0.148 4.169 4.320 -0.005 0.000 0.219 194 A C 2.433 180.020 177.584 0.006 0.000 1.176 194 A CA 1.687 53.732 52.037 0.013 0.000 0.631 194 A CB -1.661 17.326 19.000 -0.021 0.000 0.814 194 A HN 0.479 nan 8.150 nan 0.000 0.446 195 G N -2.068 106.713 108.800 -0.031 0.000 2.509 195 G HA2 -0.045 3.912 3.960 -0.005 0.000 0.218 195 G HA3 -0.045 3.912 3.960 -0.005 0.000 0.218 195 G C 0.982 175.714 174.900 -0.281 0.000 1.124 195 G CA 0.792 45.788 45.100 -0.173 0.000 0.776 195 G HN 0.470 nan 8.290 nan 0.000 0.547 196 F N 0.064 119.918 119.950 -0.159 0.000 2.727 196 F HA 0.359 4.883 4.527 -0.005 0.000 0.302 196 F C 1.863 177.624 175.800 -0.065 0.000 1.097 196 F CA 0.216 58.107 58.000 -0.181 0.000 1.330 196 F CB 0.585 39.455 39.000 -0.216 0.000 1.084 196 F HN 0.202 nan 8.300 nan 0.000 0.578 197 G N 0.313 109.174 108.800 0.102 0.000 2.131 197 G HA2 -0.061 3.896 3.960 -0.005 0.000 0.201 197 G HA3 -0.061 3.896 3.960 -0.005 0.000 0.201 197 G C 0.344 175.291 174.900 0.078 0.000 1.000 197 G CA -0.323 44.824 45.100 0.077 0.000 0.680 197 G HN 0.722 nan 8.290 nan 0.000 0.514 198 G N -0.912 107.937 108.800 0.081 0.000 2.454 198 G HA2 0.562 4.519 3.960 -0.005 0.000 0.329 198 G HA3 0.562 4.519 3.960 -0.005 0.000 0.329 198 G C -1.329 173.591 174.900 0.032 0.000 1.177 198 G CA -0.174 44.959 45.100 0.056 0.000 0.951 198 G HN 0.161 nan 8.290 nan 0.000 0.485 199 D N 1.014 121.427 120.400 0.021 0.000 2.373 199 D HA 0.305 4.942 4.640 -0.005 0.000 0.227 199 D C -1.216 175.089 176.300 0.008 0.000 1.091 199 D CA -2.159 51.847 54.000 0.010 0.000 0.840 199 D CB 2.358 43.161 40.800 0.005 0.000 1.060 199 D HN 0.052 nan 8.370 nan 0.000 0.502 200 P HA -0.116 nan 4.420 nan 0.000 0.225 200 P C 0.896 178.203 177.300 0.012 0.000 1.148 200 P CA 0.620 63.724 63.100 0.008 0.000 0.779 200 P CB 0.235 31.937 31.700 0.004 0.000 0.780 201 S N -1.236 114.466 115.700 0.004 0.000 2.593 201 S HA 0.120 4.587 4.470 -0.005 0.000 0.217 201 S C 1.074 175.673 174.600 -0.002 0.000 0.966 201 S CA -0.099 58.101 58.200 -0.001 0.000 0.914 201 S CB -0.494 62.701 63.200 -0.008 0.000 0.776 201 S HN 0.122 nan 8.310 nan 0.000 0.523 202 K N 1.663 122.064 120.400 0.002 0.000 3.167 202 K HA 0.381 4.698 4.320 -0.005 0.000 0.208 202 K C -1.264 175.338 176.600 0.004 0.000 1.159 202 K CA -0.219 56.063 56.287 -0.007 0.000 1.018 202 K CB 1.424 33.915 32.500 -0.015 0.000 0.927 202 K HN 0.150 nan 8.250 nan 0.000 0.476 203 V N 1.293 121.226 119.914 0.032 0.000 2.432 203 V HA 0.219 4.336 4.120 -0.005 0.000 0.275 203 V C 0.206 176.347 176.094 0.078 0.000 1.043 203 V CA -0.264 62.068 62.300 0.054 0.000 0.925 203 V CB 1.559 33.430 31.823 0.081 0.000 0.985 203 V HN 0.265 nan 8.190 nan 0.000 0.466 204 T N 6.426 121.003 114.554 0.039 0.000 2.791 204 T HA 0.558 4.905 4.350 -0.005 0.000 0.288 204 T C -0.150 174.575 174.700 0.043 0.000 0.999 204 T CA -0.195 61.926 62.100 0.036 0.000 0.952 204 T CB 0.711 69.571 68.868 -0.013 0.000 0.938 204 T HN 0.598 nan 8.240 nan 0.000 0.444 205 I N 2.524 123.085 120.570 -0.016 0.000 2.396 205 I HA 0.780 4.947 4.170 -0.005 0.000 0.292 205 I C -0.542 175.634 176.117 0.099 0.000 0.999 205 I CA -1.042 60.232 61.300 -0.043 0.000 1.310 205 I CB 0.706 38.498 38.000 -0.346 0.000 1.404 205 I HN 0.749 nan 8.210 nan 0.000 0.496 206 Y N 2.904 123.152 120.300 -0.087 0.000 2.625 206 Y HA 0.957 5.504 4.550 -0.005 0.000 0.338 206 Y C -0.433 175.407 175.900 -0.100 0.000 1.123 206 Y CA -1.048 57.029 58.100 -0.038 0.000 1.046 206 Y CB 1.871 40.380 38.460 0.080 0.000 1.299 206 Y HN 0.928 nan 8.280 nan 0.000 0.464 207 G N 0.883 109.530 108.800 -0.255 0.000 2.523 207 G HA2 0.419 4.376 3.960 -0.005 0.000 0.291 207 G HA3 0.419 4.376 3.960 -0.005 0.000 0.291 207 G C -2.543 172.155 174.900 -0.337 0.000 1.450 207 G CA -0.867 43.795 45.100 -0.731 0.000 0.790 207 G HN 0.731 nan 8.290 nan 0.000 0.496 208 E N 0.288 120.231 120.200 -0.429 0.000 2.238 208 E HA 0.645 4.992 4.350 -0.005 0.000 0.267 208 E C 0.715 177.229 176.600 -0.144 0.000 0.887 208 E CA 0.357 56.671 56.400 -0.144 0.000 0.769 208 E CB 2.155 31.822 29.700 -0.055 0.000 1.187 208 E HN 1.033 nan 8.360 nan 0.000 0.416 209 S N 2.931 118.630 115.700 -0.002 0.000 4.112 209 S HA -0.404 4.063 4.470 -0.005 0.000 0.602 209 S C 1.526 176.177 174.600 0.084 0.000 1.939 209 S CA 2.422 60.746 58.200 0.206 0.000 4.230 209 S CB -1.609 61.751 63.200 0.268 0.000 0.245 209 S HN 1.037 nan 8.310 nan 0.000 0.530 210 A N 0.904 123.681 122.820 -0.072 0.000 1.986 210 A HA 0.071 4.388 4.320 -0.005 0.000 0.220 210 A C 2.477 179.788 177.584 -0.455 0.000 1.171 210 A CA 2.598 54.267 52.037 -0.614 0.000 0.640 210 A CB -1.589 16.731 19.000 -1.133 0.000 0.811 210 A HN 1.652 nan 8.150 nan 0.000 0.451 211 G N -1.568 107.024 108.800 -0.347 0.000 2.464 211 G HA2 -0.047 3.910 3.960 -0.005 0.000 0.217 211 G HA3 -0.047 3.910 3.960 -0.005 0.000 0.217 211 G C 1.806 176.521 174.900 -0.308 0.000 1.138 211 G CA 1.233 46.071 45.100 -0.436 0.000 0.793 211 G HN 0.546 nan 8.290 nan 0.000 0.539 212 S N -0.097 115.494 115.700 -0.182 0.000 2.371 212 S HA 0.002 4.469 4.470 -0.005 0.000 0.224 212 S C 2.465 177.043 174.600 -0.036 0.000 1.029 212 S CA 1.018 59.163 58.200 -0.093 0.000 0.978 212 S CB -0.250 62.943 63.200 -0.011 0.000 0.833 212 S HN 0.349 nan 8.310 nan 0.000 0.466 213 M N 0.738 120.359 119.600 0.035 0.000 2.175 213 M HA -0.047 4.430 4.480 -0.005 0.000 0.264 213 M C 2.363 178.743 176.300 0.134 0.000 1.063 213 M CA 1.154 56.523 55.300 0.114 0.000 1.119 213 M CB -0.408 32.334 32.600 0.238 0.000 1.377 213 M HN 0.252 nan 8.290 nan 0.000 0.415 214 S N -0.013 115.724 115.700 0.061 0.000 2.356 214 S HA -0.125 4.342 4.470 -0.005 0.000 0.223 214 S C 1.950 176.485 174.600 -0.108 0.000 1.032 214 S CA 1.802 59.966 58.200 -0.059 0.000 1.005 214 S CB -0.454 62.650 63.200 -0.160 0.000 0.867 214 S HN 0.466 nan 8.310 nan 0.000 0.449 215 T N 1.962 116.472 114.554 -0.074 0.000 2.699 215 T HA -0.129 4.218 4.350 -0.005 0.000 0.268 215 T C 1.429 176.060 174.700 -0.114 0.000 1.036 215 T CA 1.496 63.544 62.100 -0.088 0.000 1.147 215 T CB -0.482 68.301 68.868 -0.142 0.000 0.862 215 T HN 0.459 nan 8.240 nan 0.000 0.446 216 F N 1.989 121.812 119.950 -0.212 0.000 2.095 216 F HA -0.136 4.387 4.527 -0.006 0.000 0.298 216 F C 2.202 177.936 175.800 -0.109 0.000 1.104 216 F CA 0.816 58.679 58.000 -0.227 0.000 1.232 216 F CB -0.752 38.076 39.000 -0.286 0.000 0.987 216 F HN -0.075 nan 8.300 nan 0.000 0.475 217 V N 0.704 120.455 119.914 -0.272 0.000 2.392 217 V HA -0.352 3.765 4.120 -0.005 0.000 0.249 217 V C 2.486 178.424 176.094 -0.260 0.000 1.059 217 V CA 2.314 64.431 62.300 -0.305 0.000 1.051 217 V CB -1.057 30.664 31.823 -0.170 0.000 0.658 217 V HN 0.456 nan 8.190 nan 0.000 0.455 218 H N -0.597 118.383 119.070 -0.149 0.000 2.489 218 H HA -0.014 4.538 4.556 -0.005 0.000 0.293 218 H C 2.240 177.624 175.328 0.094 0.000 1.066 218 H CA 1.241 57.228 56.048 -0.102 0.000 1.305 218 H CB -0.062 29.500 29.762 -0.334 0.000 1.386 218 H HN 0.374 nan 8.280 nan 0.000 0.551 219 L N 0.383 121.621 121.223 0.025 0.000 2.044 219 L HA -0.099 4.238 4.340 -0.005 0.000 0.205 219 L C 2.440 179.430 176.870 0.199 0.000 1.075 219 L CA 1.097 56.044 54.840 0.178 0.000 0.747 219 L CB -0.266 41.779 42.059 -0.024 0.000 0.903 219 L HN 0.149 nan 8.230 nan 0.000 0.435 220 V N -4.930 114.959 119.914 -0.040 0.000 3.649 220 V HA -0.016 4.101 4.120 -0.005 0.000 0.275 220 V C 0.871 177.047 176.094 0.137 0.000 1.281 220 V CA -0.714 61.612 62.300 0.042 0.000 1.143 220 V CB -0.801 30.951 31.823 -0.118 0.000 0.892 220 V HN 0.332 nan 8.190 nan 0.000 0.441 221 W N 2.955 124.254 121.300 -0.001 0.000 2.295 221 W HA 0.081 4.738 4.660 -0.005 0.000 0.335 221 W C 0.554 177.133 176.519 0.100 0.000 1.351 221 W CA 0.618 57.997 57.345 0.056 0.000 1.273 221 W CB -0.072 29.442 29.460 0.091 0.000 1.214 221 W HN 0.568 nan 8.180 nan 0.000 0.563 222 N N 4.258 122.852 118.700 -0.177 0.000 2.735 222 N HA -0.240 4.497 4.740 -0.005 0.000 0.248 222 N C -0.235 175.271 175.510 -0.007 0.000 1.083 222 N CA 1.912 54.899 53.050 -0.105 0.000 0.703 222 N CB -1.379 37.156 38.487 0.080 0.000 1.005 222 N HN 0.504 nan 8.380 nan 0.000 0.550 223 D N -1.423 118.970 120.400 -0.013 0.000 2.708 223 D HA -0.191 4.446 4.640 -0.005 0.000 0.236 223 D C 1.198 177.531 176.300 0.056 0.000 1.146 223 D CA 2.138 56.144 54.000 0.009 0.000 0.662 223 D CB -1.439 39.342 40.800 -0.033 0.000 1.059 223 D HN 0.863 nan 8.370 nan 0.000 0.428 224 G N 0.078 108.961 108.800 0.139 0.000 2.176 224 G HA2 -0.323 3.634 3.960 -0.005 0.000 0.253 224 G HA3 -0.323 3.634 3.960 -0.005 0.000 0.253 224 G C -0.014 174.979 174.900 0.155 0.000 0.979 224 G CA 0.257 45.472 45.100 0.191 0.000 0.641 224 G HN 0.551 nan 8.290 nan 0.000 0.530 225 D N 1.430 121.907 120.400 0.128 0.000 2.453 225 D HA 0.303 4.940 4.640 -0.005 0.000 0.223 225 D C 1.227 177.620 176.300 0.154 0.000 1.183 225 D CA -0.231 53.830 54.000 0.102 0.000 0.933 225 D CB -0.189 40.657 40.800 0.078 0.000 1.038 225 D HN 0.354 nan 8.370 nan 0.000 0.513 226 N N 1.862 120.612 118.700 0.084 0.000 2.279 226 N HA -0.028 4.709 4.740 -0.005 0.000 0.226 226 N C -0.406 175.105 175.510 0.001 0.000 1.126 226 N CA -0.445 52.631 53.050 0.044 0.000 0.846 226 N CB -0.109 38.244 38.487 -0.224 0.000 1.050 226 N HN 0.200 nan 8.380 nan 0.000 0.502 227 T N -1.833 112.753 114.554 0.054 0.000 2.856 227 T HA 0.336 4.683 4.350 -0.005 0.000 0.292 227 T C -0.900 173.902 174.700 0.170 0.000 0.980 227 T CA -0.605 61.533 62.100 0.063 0.000 1.091 227 T CB 1.149 70.034 68.868 0.027 0.000 0.936 227 T HN 0.227 nan 8.240 nan 0.000 0.503 228 Y N 2.804 123.110 120.300 0.011 0.000 2.386 228 Y HA 0.362 4.908 4.550 -0.005 0.000 0.334 228 Y C 0.091 175.999 175.900 0.014 0.000 1.002 228 Y CA -1.197 56.922 58.100 0.032 0.000 1.068 228 Y CB 1.093 39.576 38.460 0.038 0.000 1.203 228 Y HN 0.878 nan 8.280 nan 0.000 0.443 229 N N 4.293 122.726 118.700 -0.445 0.000 2.727 229 N HA -0.209 4.528 4.740 -0.005 0.000 0.249 229 N C 0.944 176.352 175.510 -0.170 0.000 1.048 229 N CA 1.787 54.605 53.050 -0.387 0.000 0.714 229 N CB -1.159 36.993 38.487 -0.558 0.000 0.959 229 N HN 1.507 nan 8.380 nan 0.000 0.544 230 G N -1.578 107.165 108.800 -0.095 0.000 2.205 230 G HA2 -0.347 3.610 3.960 -0.005 0.000 0.261 230 G HA3 -0.347 3.610 3.960 -0.005 0.000 0.261 230 G C 0.022 174.900 174.900 -0.036 0.000 0.980 230 G CA 1.052 46.119 45.100 -0.055 0.000 0.632 230 G HN 0.556 nan 8.290 nan 0.000 0.533 231 K N 0.309 120.695 120.400 -0.024 0.000 2.435 231 K HA 0.551 4.868 4.320 -0.005 0.000 0.251 231 K C -3.019 173.581 176.600 -0.001 0.000 0.954 231 K CA -2.312 53.968 56.287 -0.013 0.000 0.820 231 K CB 2.611 35.104 32.500 -0.011 0.000 1.292 231 K HN -0.083 nan 8.250 nan 0.000 0.436 232 P HA 0.090 nan 4.420 nan 0.000 0.271 232 P C 0.165 177.402 177.300 -0.106 0.000 1.216 232 P CA -0.105 62.921 63.100 -0.123 0.000 0.776 232 P CB 0.539 32.133 31.700 -0.176 0.000 0.881 233 L N 2.001 123.128 121.223 -0.161 0.000 2.395 233 L HA 0.084 4.421 4.340 -0.005 0.000 0.218 233 L C 0.418 177.345 176.870 0.096 0.000 1.130 233 L CA 0.886 55.720 54.840 -0.010 0.000 0.826 233 L CB -0.468 41.634 42.059 0.071 0.000 0.941 233 L HN 0.458 nan 8.230 nan 0.000 0.451 234 F N -3.070 116.884 119.950 0.007 0.000 2.703 234 F HA 0.427 4.951 4.527 -0.005 0.000 0.308 234 F C 0.164 175.976 175.800 0.020 0.000 1.126 234 F CA -1.543 56.456 58.000 -0.002 0.000 0.959 234 F CB 0.890 39.880 39.000 -0.017 0.000 1.297 234 F HN -0.192 nan 8.300 nan 0.000 0.441 235 R N 0.842 121.463 120.500 0.202 0.000 2.508 235 R HA 0.872 5.209 4.340 -0.005 0.000 0.300 235 R C -0.543 175.846 176.300 0.148 0.000 0.970 235 R CA 0.130 56.295 56.100 0.108 0.000 1.102 235 R CB 0.803 31.113 30.300 0.017 0.000 1.246 235 R HN 1.085 nan 8.270 nan 0.000 0.539 236 A N 0.030 123.003 122.820 0.256 0.000 2.583 236 A HA 0.823 5.140 4.320 -0.005 0.000 0.292 236 A C -1.756 175.964 177.584 0.227 0.000 1.045 236 A CA -0.411 51.740 52.037 0.190 0.000 0.672 236 A CB 1.039 19.934 19.000 -0.175 0.000 1.283 236 A HN 0.296 nan 8.150 nan 0.000 0.419 237 A N 0.479 123.466 122.820 0.279 0.000 2.515 237 A HA 0.839 5.156 4.320 -0.005 0.000 0.298 237 A C -1.236 176.404 177.584 0.093 0.000 1.059 237 A CA -0.365 51.728 52.037 0.092 0.000 0.698 237 A CB 0.999 19.955 19.000 -0.073 0.000 1.289 237 A HN 1.043 nan 8.150 nan 0.000 0.404 238 I N 1.530 122.098 120.570 -0.004 0.000 2.466 238 I HA 0.395 4.562 4.170 -0.005 0.000 0.289 238 I C -0.775 175.301 176.117 -0.067 0.000 1.026 238 I CA -0.223 60.995 61.300 -0.138 0.000 1.078 238 I CB 2.073 39.884 38.000 -0.316 0.000 1.249 238 I HN 0.623 nan 8.210 nan 0.000 0.429 239 M N 6.012 125.556 119.600 -0.094 0.000 2.043 239 M HA 0.346 4.823 4.480 -0.005 0.000 0.322 239 M C -0.848 175.480 176.300 0.046 0.000 0.962 239 M CA -0.350 54.912 55.300 -0.063 0.000 0.927 239 M CB 1.484 33.973 32.600 -0.185 0.000 1.466 239 M HN 0.447 nan 8.290 nan 0.000 0.412 240 Q N 1.990 121.879 119.800 0.148 0.000 2.406 240 Q HA 0.361 4.698 4.340 -0.005 0.000 0.242 240 Q C -0.465 175.613 176.000 0.131 0.000 1.036 240 Q CA -0.348 55.624 55.803 0.281 0.000 0.904 240 Q CB 0.856 29.799 28.738 0.343 0.000 1.244 240 Q HN 0.799 nan 8.270 nan 0.000 0.478 241 S N 1.557 117.321 115.700 0.106 0.000 3.734 241 S HA -0.002 4.465 4.470 -0.005 0.000 0.531 241 S C -0.012 174.756 174.600 0.280 0.000 0.757 241 S CA 0.270 58.535 58.200 0.109 0.000 1.388 241 S CB -1.263 61.928 63.200 -0.016 0.000 0.878 241 S HN 1.172 nan 8.310 nan 0.000 0.735 242 G N -0.661 108.298 108.800 0.265 0.000 2.535 242 G HA2 0.375 4.332 3.960 -0.005 0.000 0.662 242 G HA3 0.375 4.332 3.960 -0.005 0.000 0.662 242 G C 0.009 174.859 174.900 -0.083 0.000 1.417 242 G CA -0.170 45.065 45.100 0.224 0.000 0.866 242 G HN 1.807 nan 8.290 nan 0.000 0.647 243 C N 0.593 119.733 119.300 -0.265 0.000 3.820 243 C HA 0.851 5.308 4.460 -0.005 0.000 0.114 243 C C 0.999 175.448 174.990 -0.902 0.000 2.978 243 C CA 0.015 58.666 59.018 -0.612 0.000 1.374 243 C CB -0.424 26.764 27.740 -0.919 0.000 2.883 243 C HN 0.962 nan 8.230 nan 0.000 0.467 244 M N 2.640 121.369 119.600 -1.452 0.000 2.245 244 M HA 0.339 4.816 4.480 -0.005 0.000 0.335 244 M C -0.304 175.708 176.300 -0.480 0.000 1.155 244 M CA 0.642 55.240 55.300 -1.171 0.000 1.055 244 M CB 0.155 31.976 32.600 -1.300 0.000 1.670 244 M HN 0.429 nan 8.290 nan 0.000 0.447 245 V N 6.119 125.874 119.914 -0.265 0.000 2.364 245 V HA 0.289 4.406 4.120 -0.005 0.000 0.272 245 V C -1.806 174.102 176.094 -0.310 0.000 1.036 245 V CA -1.297 60.872 62.300 -0.219 0.000 0.880 245 V CB 1.018 32.722 31.823 -0.199 0.000 0.991 245 V HN 0.708 nan 8.190 nan 0.000 0.460 246 P HA 0.129 nan 4.420 nan 0.000 0.230 246 P C -0.246 176.548 177.300 -0.844 0.000 1.791 246 P CA 0.145 62.845 63.100 -0.666 0.000 1.020 246 P CB 0.061 31.694 31.700 -0.110 0.000 1.977 247 S N 0.620 115.764 115.700 -0.927 0.000 2.568 247 S HA 0.512 4.979 4.470 -0.005 0.000 0.293 247 S C -0.381 174.087 174.600 -0.221 0.000 1.089 247 S CA -0.867 57.082 58.200 -0.419 0.000 0.945 247 S CB 1.551 64.609 63.200 -0.237 0.000 1.077 247 S HN -0.028 nan 8.310 nan 0.000 0.485 248 D N 2.375 122.807 120.400 0.054 0.000 2.377 248 D HA 0.432 5.069 4.640 -0.005 0.000 0.245 248 D C -2.094 174.242 176.300 0.061 0.000 1.196 248 D CA -1.150 52.934 54.000 0.141 0.000 0.962 248 D CB 0.181 41.095 40.800 0.191 0.000 1.127 248 D HN 0.345 nan 8.370 nan 0.000 0.471 249 P HA -0.037 nan 4.420 nan 0.000 0.271 249 P C 1.104 178.420 177.300 0.027 0.000 1.244 249 P CA -0.346 62.774 63.100 0.033 0.000 0.793 249 P CB 0.721 32.437 31.700 0.027 0.000 0.984 250 V N 0.943 120.867 119.914 0.018 0.000 2.250 250 V HA -0.267 3.850 4.120 -0.005 0.000 0.250 250 V C 1.674 177.758 176.094 -0.017 0.000 1.060 250 V CA 2.776 65.081 62.300 0.008 0.000 1.030 250 V CB -1.645 30.183 31.823 0.008 0.000 0.643 250 V HN 0.669 nan 8.190 nan 0.000 0.445 251 D N 0.110 120.498 120.400 -0.020 0.000 2.352 251 D HA 0.188 4.825 4.640 -0.005 0.000 0.236 251 D C 0.947 177.249 176.300 0.004 0.000 1.148 251 D CA 0.534 54.515 54.000 -0.031 0.000 0.844 251 D CB -0.579 40.199 40.800 -0.038 0.000 0.933 251 D HN 0.356 nan 8.370 nan 0.000 0.507 252 G N -0.251 108.566 108.800 0.029 0.000 2.529 252 G HA2 0.120 4.077 3.960 -0.005 0.000 0.277 252 G HA3 0.120 4.077 3.960 -0.005 0.000 0.277 252 G C 0.983 175.929 174.900 0.077 0.000 1.383 252 G CA 0.146 45.287 45.100 0.067 0.000 1.050 252 G HN 0.120 nan 8.290 nan 0.000 0.526 253 T N -1.062 113.561 114.554 0.116 0.000 2.668 253 T HA -0.150 4.197 4.350 -0.005 0.000 0.262 253 T C 2.002 176.789 174.700 0.146 0.000 1.045 253 T CA 1.663 63.829 62.100 0.110 0.000 1.152 253 T CB -0.413 68.511 68.868 0.093 0.000 0.864 253 T HN 0.369 nan 8.240 nan 0.000 0.419 254 Y N 1.851 122.148 120.300 -0.005 0.000 2.314 254 Y HA 0.122 4.669 4.550 -0.005 0.000 0.293 254 Y C 2.469 178.347 175.900 -0.036 0.000 1.129 254 Y CA 0.505 58.585 58.100 -0.033 0.000 1.201 254 Y CB -0.882 37.548 38.460 -0.050 0.000 0.999 254 Y HN 0.208 nan 8.280 nan 0.000 0.541 255 G N -1.470 107.340 108.800 0.017 0.000 2.418 255 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.217 255 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.217 255 G C 1.731 176.597 174.900 -0.056 0.000 1.158 255 G CA 1.468 46.530 45.100 -0.064 0.000 0.771 255 G HN 0.376 nan 8.290 nan 0.000 0.545 256 T N 0.191 114.740 114.554 -0.008 0.000 2.821 256 T HA -0.039 4.308 4.350 -0.005 0.000 0.267 256 T C 2.106 176.835 174.700 0.048 0.000 1.046 256 T CA 1.424 63.546 62.100 0.037 0.000 1.139 256 T CB -0.082 68.808 68.868 0.037 0.000 0.871 256 T HN 0.492 nan 8.240 nan 0.000 0.454 257 E N 0.358 120.548 120.200 -0.015 0.000 2.058 257 E HA -0.134 4.213 4.350 -0.005 0.000 0.194 257 E C 2.021 178.535 176.600 -0.143 0.000 0.997 257 E CA 0.988 57.358 56.400 -0.050 0.000 0.801 257 E CB -0.037 29.663 29.700 -0.001 0.000 0.746 257 E HN 0.276 nan 8.360 nan 0.000 0.450 258 I N 0.461 120.858 120.570 -0.287 0.000 2.202 258 I HA -0.247 3.920 4.170 -0.005 0.000 0.242 258 I C 2.308 178.356 176.117 -0.114 0.000 1.091 258 I CA 1.215 62.328 61.300 -0.312 0.000 1.368 258 I CB -1.379 36.308 38.000 -0.522 0.000 1.058 258 I HN 0.286 nan 8.210 nan 0.000 0.410 259 Y N 3.018 123.219 120.300 -0.166 0.000 2.081 259 Y HA -0.298 4.249 4.550 -0.005 0.000 0.280 259 Y C 2.439 178.280 175.900 -0.098 0.000 1.163 259 Y CA 1.917 59.945 58.100 -0.120 0.000 1.135 259 Y CB -0.546 37.843 38.460 -0.119 0.000 0.970 259 Y HN 0.237 nan 8.280 nan 0.000 0.498 260 N N 0.376 118.997 118.700 -0.131 0.000 2.149 260 N HA -0.230 4.507 4.740 -0.005 0.000 0.188 260 N C 1.884 177.279 175.510 -0.191 0.000 1.019 260 N CA 1.628 54.559 53.050 -0.197 0.000 0.857 260 N CB -0.569 37.883 38.487 -0.059 0.000 0.997 260 N HN 0.577 nan 8.380 nan 0.000 0.426 261 Q N 0.708 120.423 119.800 -0.142 0.000 2.084 261 Q HA -0.034 4.303 4.340 -0.005 0.000 0.202 261 Q C 1.914 177.838 176.000 -0.126 0.000 0.978 261 Q CA 1.128 56.863 55.803 -0.113 0.000 0.844 261 Q CB 0.081 28.761 28.738 -0.097 0.000 0.898 261 Q HN 0.079 nan 8.270 nan 0.000 0.426 262 V N -0.458 119.366 119.914 -0.149 0.000 2.295 262 V HA -0.237 3.880 4.120 -0.005 0.000 0.246 262 V C 2.230 178.211 176.094 -0.188 0.000 1.049 262 V CA 1.516 63.733 62.300 -0.139 0.000 1.024 262 V CB -0.488 31.269 31.823 -0.111 0.000 0.648 262 V HN 0.267 nan 8.190 nan 0.000 0.447 263 V N 0.284 120.005 119.914 -0.323 0.000 2.287 263 V HA -0.290 3.827 4.120 -0.005 0.000 0.248 263 V C 2.692 178.682 176.094 -0.173 0.000 1.053 263 V CA 2.200 64.314 62.300 -0.310 0.000 1.027 263 V CB -1.119 30.415 31.823 -0.482 0.000 0.646 263 V HN 0.568 nan 8.190 nan 0.000 0.447 264 A N -0.557 122.172 122.820 -0.152 0.000 1.858 264 A HA -0.210 4.107 4.320 -0.005 0.000 0.216 264 A C 2.473 180.017 177.584 -0.067 0.000 1.190 264 A CA 2.257 54.238 52.037 -0.093 0.000 0.617 264 A CB -0.887 18.066 19.000 -0.079 0.000 0.827 264 A HN 0.491 nan 8.150 nan 0.000 0.443 265 S N -0.225 115.435 115.700 -0.066 0.000 2.419 265 S HA -0.033 4.434 4.470 -0.005 0.000 0.235 265 S C 2.041 176.620 174.600 -0.034 0.000 1.019 265 S CA 1.081 59.254 58.200 -0.044 0.000 0.982 265 S CB -0.344 62.829 63.200 -0.045 0.000 0.789 265 S HN 0.781 nan 8.310 nan 0.000 0.490 266 A N 0.245 123.038 122.820 -0.045 0.000 2.119 266 A HA 0.446 4.763 4.320 -0.005 0.000 0.216 266 A C 1.661 179.237 177.584 -0.013 0.000 1.152 266 A CA 0.944 52.967 52.037 -0.023 0.000 0.708 266 A CB -0.647 18.336 19.000 -0.028 0.000 0.805 266 A HN 0.942 nan 8.150 nan 0.000 0.460 267 G N -2.816 105.970 108.800 -0.025 0.000 2.130 267 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.216 267 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.216 267 G C 0.390 175.280 174.900 -0.018 0.000 0.999 267 G CA 0.141 45.232 45.100 -0.016 0.000 0.686 267 G HN 0.602 nan 8.290 nan 0.000 0.515 268 c N 0.785 119.364 118.600 -0.035 0.000 2.884 268 c HA 0.507 5.074 4.570 -0.005 0.000 0.287 268 c C 2.557 176.619 174.090 -0.047 0.000 1.310 268 c CA 0.478 56.787 56.329 -0.034 0.000 1.725 268 c CB -0.650 41.837 42.510 -0.038 0.000 2.060 268 c HN 0.805 nan 8.230 nan 0.000 0.618 269 G N 0.586 109.357 108.800 -0.049 0.000 2.498 269 G HA2 -0.117 3.840 3.960 -0.005 0.000 0.219 269 G HA3 -0.117 3.840 3.960 -0.005 0.000 0.219 269 G C 1.419 176.303 174.900 -0.027 0.000 1.119 269 G CA 0.998 46.069 45.100 -0.048 0.000 0.766 269 G HN 0.553 nan 8.290 nan 0.000 0.552 270 S N -0.161 115.529 115.700 -0.017 0.000 2.578 270 S HA 0.562 5.029 4.470 -0.005 0.000 0.231 270 S C 0.978 175.578 174.600 0.000 0.000 0.994 270 S CA -0.060 58.136 58.200 -0.006 0.000 0.956 270 S CB 0.693 63.891 63.200 -0.004 0.000 0.870 270 S HN 0.577 nan 8.310 nan 0.000 0.494 271 A N 1.900 124.720 122.820 0.000 0.000 2.425 271 A HA 0.433 4.750 4.320 -0.005 0.000 0.249 271 A C 1.255 178.848 177.584 0.015 0.000 1.084 271 A CA -0.172 51.871 52.037 0.010 0.000 0.781 271 A CB 0.247 19.256 19.000 0.014 0.000 1.019 271 A HN 0.392 nan 8.150 nan 0.000 0.490 272 S N 0.302 116.014 115.700 0.019 0.000 2.562 272 S HA 0.047 4.514 4.470 -0.005 0.000 0.221 272 S C 0.173 174.791 174.600 0.030 0.000 0.975 272 S CA 0.815 59.028 58.200 0.022 0.000 0.918 272 S CB 0.055 63.267 63.200 0.019 0.000 0.772 272 S HN 0.708 nan 8.310 nan 0.000 0.531 273 D N 0.733 121.154 120.400 0.035 0.000 2.429 273 D HA 0.310 4.947 4.640 -0.005 0.000 0.255 273 D C 0.408 176.743 176.300 0.058 0.000 1.257 273 D CA -0.302 53.726 54.000 0.047 0.000 0.890 273 D CB 0.801 41.628 40.800 0.045 0.000 1.267 273 D HN 0.049 nan 8.370 nan 0.000 0.521 274 K N 0.928 121.368 120.400 0.067 0.000 2.074 274 K HA -0.157 4.160 4.320 -0.005 0.000 0.209 274 K C 1.689 178.352 176.600 0.105 0.000 1.048 274 K CA 0.948 57.276 56.287 0.068 0.000 0.926 274 K CB 0.288 32.833 32.500 0.074 0.000 0.713 274 K HN 0.240 nan 8.250 nan 0.000 0.444 275 L N 0.730 122.034 121.223 0.136 0.000 2.056 275 L HA -0.121 4.216 4.340 -0.005 0.000 0.207 275 L C 2.344 179.316 176.870 0.171 0.000 1.078 275 L CA 1.714 56.653 54.840 0.165 0.000 0.749 275 L CB -0.955 41.181 42.059 0.128 0.000 0.901 275 L HN 0.153 nan 8.230 nan 0.000 0.433 276 A N -1.731 121.159 122.820 0.117 0.000 1.908 276 A HA -0.300 4.017 4.320 -0.005 0.000 0.218 276 A C 2.574 180.214 177.584 0.093 0.000 1.181 276 A CA 1.853 53.949 52.037 0.097 0.000 0.627 276 A CB -1.460 17.581 19.000 0.068 0.000 0.818 276 A HN 0.582 nan 8.150 nan 0.000 0.445 277 c N -0.541 118.108 118.600 0.082 0.000 2.429 277 c HA -0.015 4.552 4.570 -0.005 0.000 0.277 277 c C 2.629 176.770 174.090 0.086 0.000 1.262 277 c CA 1.162 57.531 56.329 0.066 0.000 1.733 277 c CB -1.537 40.998 42.510 0.042 0.000 2.010 277 c HN 0.588 nan 8.230 nan 0.000 0.483 278 L N 0.055 121.357 121.223 0.130 0.000 2.141 278 L HA -0.056 4.281 4.340 -0.005 0.000 0.209 278 L C 2.870 179.850 176.870 0.185 0.000 1.094 278 L CA 1.356 56.307 54.840 0.185 0.000 0.763 278 L CB -0.647 41.601 42.059 0.315 0.000 0.908 278 L HN 0.290 nan 8.230 nan 0.000 0.437 279 R N -0.163 120.447 120.500 0.184 0.000 2.189 279 R HA -0.027 4.310 4.340 -0.005 0.000 0.218 279 R C 1.946 178.280 176.300 0.056 0.000 1.074 279 R CA 0.880 57.035 56.100 0.091 0.000 0.991 279 R CB -0.219 30.145 30.300 0.106 0.000 0.883 279 R HN 0.346 nan 8.270 nan 0.000 0.457 280 G N -0.141 108.699 108.800 0.066 0.000 3.189 280 G HA2 0.142 4.099 3.960 -0.005 0.000 0.225 280 G HA3 0.142 4.099 3.960 -0.005 0.000 0.225 280 G C 0.284 175.213 174.900 0.048 0.000 1.159 280 G CA -0.358 44.771 45.100 0.049 0.000 0.763 280 G HN 0.016 nan 8.290 nan 0.000 0.549 281 L N 2.015 123.272 121.223 0.057 0.000 2.436 281 L HA 0.253 4.590 4.340 -0.005 0.000 0.265 281 L C 1.124 178.032 176.870 0.063 0.000 1.168 281 L CA -0.610 54.266 54.840 0.060 0.000 0.815 281 L CB 1.081 43.182 42.059 0.070 0.000 1.109 281 L HN 0.193 nan 8.230 nan 0.000 0.462 282 S N 0.663 116.400 115.700 0.063 0.000 2.576 282 S HA -0.049 4.418 4.470 -0.005 0.000 0.272 282 S C 0.649 175.306 174.600 0.096 0.000 1.352 282 S CA -0.418 57.821 58.200 0.065 0.000 1.021 282 S CB 1.034 64.268 63.200 0.058 0.000 0.887 282 S HN 0.749 nan 8.310 nan 0.000 0.542 283 Q N 0.328 120.183 119.800 0.092 0.000 2.167 283 Q HA -0.177 4.160 4.340 -0.005 0.000 0.202 283 Q C 0.904 177.016 176.000 0.186 0.000 0.970 283 Q CA 1.641 57.523 55.803 0.132 0.000 0.855 283 Q CB -0.135 28.643 28.738 0.066 0.000 0.911 283 Q HN 0.796 nan 8.270 nan 0.000 0.438 284 D N -0.644 119.838 120.400 0.137 0.000 2.149 284 D HA -0.085 4.552 4.640 -0.005 0.000 0.201 284 D C 1.707 178.138 176.300 0.218 0.000 0.972 284 D CA 1.423 55.525 54.000 0.170 0.000 0.835 284 D CB -0.019 40.840 40.800 0.098 0.000 0.966 284 D HN 0.251 nan 8.370 nan 0.000 0.476 285 T N 1.724 116.369 114.554 0.152 0.000 2.777 285 T HA -0.130 4.217 4.350 -0.005 0.000 0.266 285 T C 1.947 176.721 174.700 0.124 0.000 1.040 285 T CA 0.422 62.593 62.100 0.119 0.000 1.141 285 T CB -0.253 68.662 68.868 0.078 0.000 0.868 285 T HN 0.018 nan 8.240 nan 0.000 0.444 286 L N 0.492 121.809 121.223 0.155 0.000 2.046 286 L HA -0.035 4.302 4.340 -0.005 0.000 0.208 286 L C 2.119 179.067 176.870 0.131 0.000 1.077 286 L CA 1.667 56.569 54.840 0.103 0.000 0.747 286 L CB -0.968 41.179 42.059 0.146 0.000 0.896 286 L HN 0.318 nan 8.230 nan 0.000 0.432 287 Y N -0.209 120.261 120.300 0.282 0.000 2.145 287 Y HA -0.280 4.267 4.550 -0.005 0.000 0.286 287 Y C 2.538 178.549 175.900 0.185 0.000 1.145 287 Y CA 2.061 60.391 58.100 0.383 0.000 1.148 287 Y CB -0.190 38.469 38.460 0.332 0.000 0.981 287 Y HN 0.293 nan 8.280 nan 0.000 0.507 288 Q N 0.294 120.173 119.800 0.132 0.000 2.050 288 Q HA -0.155 4.182 4.340 -0.005 0.000 0.202 288 Q C 2.602 178.564 176.000 -0.064 0.000 0.980 288 Q CA 1.544 57.357 55.803 0.017 0.000 0.840 288 Q CB -1.082 27.722 28.738 0.109 0.000 0.898 288 Q HN 0.626 nan 8.270 nan 0.000 0.424 289 A N 0.448 123.244 122.820 -0.040 0.000 1.908 289 A HA -0.167 4.150 4.320 -0.005 0.000 0.218 289 A C 2.349 179.876 177.584 -0.095 0.000 1.181 289 A CA 2.059 54.060 52.037 -0.060 0.000 0.627 289 A CB -0.853 18.115 19.000 -0.054 0.000 0.818 289 A HN 0.401 nan 8.150 nan 0.000 0.445 290 T N 0.532 114.987 114.554 -0.165 0.000 2.833 290 T HA -0.121 4.226 4.350 -0.005 0.000 0.269 290 T C 2.148 176.783 174.700 -0.108 0.000 1.054 290 T CA 1.770 63.764 62.100 -0.177 0.000 1.135 290 T CB -0.389 68.234 68.868 -0.409 0.000 0.869 290 T HN 0.795 nan 8.240 nan 0.000 0.466 291 S N 1.303 116.882 115.700 -0.201 0.000 2.555 291 S HA -0.066 4.401 4.470 -0.005 0.000 0.230 291 S C 1.081 175.650 174.600 -0.052 0.000 0.978 291 S CA 0.547 58.656 58.200 -0.152 0.000 0.934 291 S CB -0.209 62.849 63.200 -0.237 0.000 0.766 291 S HN 0.317 nan 8.310 nan 0.000 0.533 292 D N 2.170 122.544 120.400 -0.042 0.000 2.340 292 D HA 0.112 4.749 4.640 -0.005 0.000 0.220 292 D C 0.754 177.051 176.300 -0.005 0.000 1.039 292 D CA 0.527 54.515 54.000 -0.019 0.000 0.866 292 D CB 0.416 41.201 40.800 -0.026 0.000 0.913 292 D HN 0.693 nan 8.370 nan 0.000 0.523 293 T N -1.330 113.232 114.554 0.013 0.000 2.940 293 T HA 0.520 4.867 4.350 -0.005 0.000 0.288 293 T C -2.720 172.007 174.700 0.045 0.000 1.033 293 T CA -1.936 60.170 62.100 0.010 0.000 1.033 293 T CB 2.504 71.370 68.868 -0.003 0.000 1.079 293 T HN -0.241 nan 8.240 nan 0.000 0.496 294 P HA 0.314 nan 4.420 nan 0.000 0.269 294 P C 0.225 177.586 177.300 0.101 0.000 1.209 294 P CA -0.036 63.110 63.100 0.078 0.000 0.776 294 P CB 0.485 32.245 31.700 0.101 0.000 0.876 295 G N 0.635 109.497 108.800 0.103 0.000 2.462 295 G HA2 0.248 4.205 3.960 -0.005 0.000 0.319 295 G HA3 0.248 4.205 3.960 -0.005 0.000 0.319 295 G C 0.942 175.896 174.900 0.091 0.000 1.171 295 G CA -0.665 44.503 45.100 0.114 0.000 0.920 295 G HN 0.387 nan 8.290 nan 0.000 0.499 296 V N 0.758 120.715 119.914 0.073 0.000 2.439 296 V HA -0.139 3.978 4.120 -0.005 0.000 0.253 296 V C 2.239 178.347 176.094 0.024 0.000 1.074 296 V CA 1.907 64.225 62.300 0.031 0.000 1.076 296 V CB -0.475 31.294 31.823 -0.090 0.000 0.664 296 V HN 0.536 nan 8.190 nan 0.000 0.461 297 L N 0.096 121.307 121.223 -0.020 0.000 2.592 297 L HA 0.391 4.728 4.340 -0.005 0.000 0.227 297 L C 1.357 178.257 176.870 0.050 0.000 1.127 297 L CA 0.202 55.046 54.840 0.007 0.000 0.884 297 L CB -0.512 41.512 42.059 -0.059 0.000 1.065 297 L HN 0.390 nan 8.230 nan 0.000 0.457 298 A N -0.777 122.088 122.820 0.076 0.000 2.292 298 A HA -0.030 4.287 4.320 -0.005 0.000 0.265 298 A C 0.911 178.600 177.584 0.174 0.000 1.133 298 A CA -0.043 52.060 52.037 0.110 0.000 0.807 298 A CB -0.067 19.000 19.000 0.111 0.000 1.102 298 A HN 0.233 nan 8.150 nan 0.000 0.502 299 Y N 1.216 121.552 120.300 0.060 0.000 2.069 299 Y HA -0.151 4.396 4.550 -0.005 0.000 0.278 299 Y C -0.453 175.555 175.900 0.180 0.000 1.175 299 Y CA 2.826 60.979 58.100 0.088 0.000 1.134 299 Y CB -1.124 37.371 38.460 0.058 0.000 0.965 299 Y HN 0.488 nan 8.280 nan 0.000 0.498 300 P HA -0.188 nan 4.420 nan 0.000 0.224 300 P C 1.073 178.343 177.300 -0.049 0.000 1.142 300 P CA 1.640 64.716 63.100 -0.040 0.000 0.778 300 P CB -0.228 31.498 31.700 0.044 0.000 0.764 301 S N -0.020 115.712 115.700 0.054 0.000 3.917 301 S HA -0.282 4.185 4.470 -0.005 0.000 0.601 301 S C 1.249 175.870 174.600 0.034 0.000 2.206 301 S CA 1.526 59.789 58.200 0.105 0.000 4.167 301 S CB -1.481 61.816 63.200 0.162 0.000 0.372 301 S HN 0.173 nan 8.310 nan 0.000 0.766 302 L N 1.332 122.528 121.223 -0.045 0.000 2.651 302 L HA -0.030 4.307 4.340 -0.005 0.000 0.236 302 L C 1.887 178.690 176.870 -0.110 0.000 1.173 302 L CA 1.167 55.917 54.840 -0.151 0.000 0.843 302 L CB -0.554 41.324 42.059 -0.302 0.000 0.964 302 L HN 0.378 nan 8.230 nan 0.000 0.454 303 R N 1.418 121.848 120.500 -0.116 0.000 4.138 303 R HA 0.199 4.536 4.340 -0.005 0.000 0.206 303 R C -0.136 176.186 176.300 0.037 0.000 1.667 303 R CA -0.342 55.684 56.100 -0.125 0.000 1.481 303 R CB -0.278 29.838 30.300 -0.307 0.000 1.388 303 R HN 0.226 nan 8.270 nan 0.000 0.776 304 L N 1.282 122.538 121.223 0.055 0.000 2.529 304 L HA -0.065 4.272 4.340 -0.005 0.000 0.287 304 L C 1.422 178.343 176.870 0.085 0.000 1.241 304 L CA 0.095 54.992 54.840 0.094 0.000 0.857 304 L CB 0.843 42.962 42.059 0.100 0.000 1.113 304 L HN 0.466 nan 8.230 nan 0.000 0.504 305 S N 0.651 116.307 115.700 -0.073 0.000 2.461 305 S HA 0.026 4.493 4.470 -0.005 0.000 0.228 305 S C -0.375 173.729 174.600 -0.826 0.000 1.005 305 S CA 0.808 58.689 58.200 -0.531 0.000 0.942 305 S CB -0.033 62.741 63.200 -0.710 0.000 0.776 305 S HN 0.407 nan 8.310 nan 0.000 0.514 306 Y N 1.098 121.435 120.300 0.062 0.000 2.386 306 Y HA 0.701 5.248 4.550 -0.005 0.000 0.334 306 Y C -0.379 175.474 175.900 -0.078 0.000 1.002 306 Y CA -1.341 56.805 58.100 0.077 0.000 1.068 306 Y CB 1.251 39.840 38.460 0.215 0.000 1.203 306 Y HN 0.004 nan 8.280 nan 0.000 0.443 307 L N 0.303 121.410 121.223 -0.193 0.000 2.947 307 L HA 0.753 5.090 4.340 -0.005 0.000 0.267 307 L C -3.401 173.037 176.870 -0.719 0.000 1.004 307 L CA -2.504 51.864 54.840 -0.786 0.000 0.937 307 L CB 2.196 43.979 42.059 -0.461 0.000 1.496 307 L HN 0.162 nan 8.230 nan 0.000 0.409 308 P HA 0.348 nan 4.420 nan 0.000 0.268 308 P C -1.352 175.837 177.300 -0.184 0.000 1.204 308 P CA 0.121 63.002 63.100 -0.364 0.000 0.768 308 P CB 0.547 32.008 31.700 -0.399 0.000 0.842 309 R N 3.671 124.154 120.500 -0.029 0.000 2.725 309 R HA 0.432 4.769 4.340 -0.005 0.000 0.277 309 R C -2.738 173.568 176.300 0.009 0.000 0.987 309 R CA -2.364 53.721 56.100 -0.025 0.000 0.901 309 R CB 1.577 31.878 30.300 0.001 0.000 1.207 309 R HN 0.244 nan 8.270 nan 0.000 0.463 310 P HA -0.059 nan 4.420 nan 0.000 0.262 310 P C -0.396 176.913 177.300 0.015 0.000 1.182 310 P CA 0.541 63.647 63.100 0.010 0.000 0.761 310 P CB 0.505 32.218 31.700 0.021 0.000 0.795 311 D N 1.370 121.776 120.400 0.010 0.000 2.479 311 D HA 0.193 4.830 4.640 -0.005 0.000 0.216 311 D C 1.320 177.614 176.300 -0.010 0.000 1.110 311 D CA 0.173 54.189 54.000 0.026 0.000 0.841 311 D CB -0.023 40.832 40.800 0.092 0.000 1.040 311 D HN 0.464 nan 8.370 nan 0.000 0.505 312 G N -0.557 108.213 108.800 -0.049 0.000 2.234 312 G HA2 -0.333 3.624 3.960 -0.005 0.000 0.235 312 G HA3 -0.333 3.624 3.960 -0.005 0.000 0.235 312 G C 1.216 176.018 174.900 -0.163 0.000 0.997 312 G CA 0.728 45.778 45.100 -0.083 0.000 0.623 312 G HN 0.362 nan 8.290 nan 0.000 0.514 313 T N -0.827 113.580 114.554 -0.245 0.000 3.098 313 T HA 0.386 4.733 4.350 -0.005 0.000 0.246 313 T C 1.792 176.010 174.700 -0.803 0.000 0.983 313 T CA 1.112 62.896 62.100 -0.527 0.000 1.094 313 T CB 0.005 68.453 68.868 -0.701 0.000 1.035 313 T HN 0.182 nan 8.240 nan 0.000 0.456 314 F N 1.029 120.708 119.950 -0.453 0.000 2.315 314 F HA 0.476 5.000 4.527 -0.005 0.000 0.284 314 F C 0.920 176.249 175.800 -0.784 0.000 1.049 314 F CA 0.181 57.593 58.000 -0.979 0.000 1.323 314 F CB 0.215 38.239 39.000 -1.626 0.000 1.113 314 F HN -0.064 nan 8.300 nan 0.000 0.544 315 I N 1.924 122.304 120.570 -0.316 0.000 2.316 315 I HA 0.080 4.247 4.170 -0.005 0.000 0.286 315 I C 1.189 177.245 176.117 -0.102 0.000 1.107 315 I CA -0.151 61.063 61.300 -0.143 0.000 1.219 315 I CB 0.552 38.525 38.000 -0.045 0.000 1.455 315 I HN 0.194 nan 8.210 nan 0.000 0.498 316 T N -0.073 114.410 114.554 -0.118 0.000 3.007 316 T HA -0.073 4.274 4.350 -0.005 0.000 0.270 316 T C 0.415 175.090 174.700 -0.041 0.000 1.107 316 T CA 0.912 62.953 62.100 -0.099 0.000 1.118 316 T CB 0.034 68.838 68.868 -0.105 0.000 0.889 316 T HN 0.593 nan 8.240 nan 0.000 0.506 317 D N -0.798 119.599 120.400 -0.005 0.000 2.769 317 D HA 0.164 4.801 4.640 -0.005 0.000 0.309 317 D C -1.818 174.528 176.300 0.078 0.000 1.315 317 D CA -0.663 53.355 54.000 0.030 0.000 0.780 317 D CB 0.605 41.421 40.800 0.026 0.000 1.312 317 D HN -0.050 nan 8.370 nan 0.000 0.437 318 D N 1.185 121.655 120.400 0.117 0.000 2.923 318 D HA -0.116 4.521 4.640 -0.005 0.000 0.220 318 D C 1.210 177.640 176.300 0.216 0.000 1.099 318 D CA 0.666 54.796 54.000 0.217 0.000 0.807 318 D CB 0.533 41.474 40.800 0.235 0.000 1.155 318 D HN 0.456 nan 8.370 nan 0.000 0.524 319 M N 3.564 123.287 119.600 0.205 0.000 2.279 319 M HA -0.214 4.263 4.480 -0.005 0.000 0.264 319 M C 1.217 177.647 176.300 0.216 0.000 1.062 319 M CA 1.047 56.484 55.300 0.229 0.000 1.099 319 M CB -0.083 32.639 32.600 0.204 0.000 1.394 319 M HN 0.521 nan 8.290 nan 0.000 0.426 320 Y N -0.272 120.101 120.300 0.121 0.000 2.263 320 Y HA -0.048 4.499 4.550 -0.006 0.000 0.292 320 Y C 2.564 178.518 175.900 0.089 0.000 1.130 320 Y CA 1.294 59.417 58.100 0.038 0.000 1.179 320 Y CB -0.620 37.778 38.460 -0.104 0.000 0.998 320 Y HN 0.200 nan 8.280 nan 0.000 0.532 321 A N 0.019 122.984 122.820 0.241 0.000 1.898 321 A HA -0.130 4.187 4.320 -0.005 0.000 0.216 321 A C 2.193 179.850 177.584 0.122 0.000 1.181 321 A CA 1.347 53.465 52.037 0.134 0.000 0.620 321 A CB -1.050 18.014 19.000 0.107 0.000 0.819 321 A HN 0.453 nan 8.150 nan 0.000 0.442 322 L N -0.257 121.065 121.223 0.164 0.000 2.079 322 L HA -0.195 4.142 4.340 -0.005 0.000 0.210 322 L C 2.483 179.505 176.870 0.253 0.000 1.081 322 L CA 1.270 56.212 54.840 0.170 0.000 0.752 322 L CB -0.665 41.504 42.059 0.184 0.000 0.896 322 L HN 0.279 nan 8.230 nan 0.000 0.433 323 V N 0.382 120.493 119.914 0.327 0.000 2.379 323 V HA -0.230 3.887 4.120 -0.005 0.000 0.245 323 V C 2.521 178.801 176.094 0.310 0.000 1.044 323 V CA 2.043 64.606 62.300 0.437 0.000 1.036 323 V CB -0.813 31.235 31.823 0.376 0.000 0.664 323 V HN 0.582 nan 8.190 nan 0.000 0.453 324 R N 0.513 121.027 120.500 0.022 0.000 2.235 324 R HA -0.030 4.307 4.340 -0.005 0.000 0.213 324 R C 0.903 177.249 176.300 0.076 0.000 1.059 324 R CA 1.353 57.395 56.100 -0.096 0.000 0.997 324 R CB -0.431 29.511 30.300 -0.597 0.000 0.884 324 R HN 0.371 nan 8.270 nan 0.000 0.462 325 D N 0.728 121.164 120.400 0.061 0.000 2.325 325 D HA 0.113 4.750 4.640 -0.005 0.000 0.225 325 D C 0.811 177.078 176.300 -0.056 0.000 1.096 325 D CA 0.724 54.736 54.000 0.020 0.000 0.844 325 D CB 0.637 41.444 40.800 0.011 0.000 0.925 325 D HN 0.492 nan 8.370 nan 0.000 0.513 326 G N 1.650 110.390 108.800 -0.101 0.000 2.203 326 G HA2 -0.375 3.582 3.960 -0.005 0.000 0.263 326 G HA3 -0.375 3.582 3.960 -0.005 0.000 0.263 326 G C 0.421 174.837 174.900 -0.807 0.000 1.012 326 G CA 0.087 44.820 45.100 -0.613 0.000 0.749 326 G HN 0.337 nan 8.290 nan 0.000 0.512 327 K N 0.345 120.519 120.400 -0.376 0.000 2.502 327 K HA 0.462 4.779 4.320 -0.005 0.000 0.244 327 K C -0.244 176.342 176.600 -0.024 0.000 1.249 327 K CA -0.229 55.954 56.287 -0.173 0.000 1.193 327 K CB -0.126 32.353 32.500 -0.036 0.000 1.674 327 K HN 0.651 nan 8.250 nan 0.000 0.302 328 Y N -2.352 118.061 120.300 0.189 0.000 2.609 328 Y HA 0.600 5.147 4.550 -0.006 0.000 0.336 328 Y C -0.569 175.524 175.900 0.321 0.000 1.129 328 Y CA -2.149 56.097 58.100 0.243 0.000 1.040 328 Y CB 0.402 39.056 38.460 0.324 0.000 1.310 328 Y HN 0.066 nan 8.280 nan 0.000 0.460 329 A N 0.671 123.837 122.820 0.576 0.000 2.425 329 A HA 0.384 4.701 4.320 -0.005 0.000 0.242 329 A C -1.058 176.907 177.584 0.634 0.000 1.077 329 A CA -0.297 52.024 52.037 0.473 0.000 0.781 329 A CB -0.340 18.846 19.000 0.309 0.000 1.020 329 A HN 0.782 nan 8.150 nan 0.000 0.494 330 H N 0.214 119.437 119.070 0.255 0.000 2.818 330 H HA 0.452 5.005 4.556 -0.006 0.000 0.269 330 H C -0.054 175.391 175.328 0.196 0.000 1.277 330 H CA 0.100 56.277 56.048 0.215 0.000 1.290 330 H CB 0.321 30.150 29.762 0.112 0.000 1.479 330 H HN 0.578 nan 8.280 nan 0.000 0.507 331 V N 1.121 121.251 119.914 0.361 0.000 3.078 331 V HA 0.708 4.825 4.120 -0.005 0.000 0.311 331 V C -2.769 173.540 176.094 0.358 0.000 1.138 331 V CA -2.735 59.756 62.300 0.318 0.000 1.007 331 V CB 3.050 35.099 31.823 0.377 0.000 1.045 331 V HN 0.305 nan 8.190 nan 0.000 0.432 332 P HA 0.460 nan 4.420 nan 0.000 0.274 332 P C -0.664 176.973 177.300 0.561 0.000 1.237 332 P CA -0.013 63.326 63.100 0.397 0.000 0.793 332 P CB 1.633 33.545 31.700 0.354 0.000 0.977 333 V N -0.774 119.435 119.914 0.493 0.000 3.147 333 V HA 0.664 4.781 4.120 -0.005 0.000 0.306 333 V C -0.840 175.223 176.094 -0.051 0.000 1.209 333 V CA -1.049 61.411 62.300 0.267 0.000 1.023 333 V CB 2.142 34.041 31.823 0.127 0.000 1.059 333 V HN 0.351 nan 8.190 nan 0.000 0.435 334 I N 2.982 123.373 120.570 -0.299 0.000 2.498 334 I HA 0.682 4.849 4.170 -0.005 0.000 0.290 334 I C -1.005 175.024 176.117 -0.147 0.000 1.032 334 I CA -0.605 60.502 61.300 -0.321 0.000 1.073 334 I CB 2.077 39.687 38.000 -0.650 0.000 1.251 334 I HN 0.778 nan 8.210 nan 0.000 0.426 335 I N 4.403 124.931 120.570 -0.070 0.000 2.692 335 I HA 0.792 4.959 4.170 -0.005 0.000 0.293 335 I C -0.884 174.995 176.117 -0.396 0.000 1.200 335 I CA 0.034 61.226 61.300 -0.181 0.000 1.036 335 I CB 2.072 39.933 38.000 -0.231 0.000 1.258 335 I HN 0.696 nan 8.210 nan 0.000 0.421 336 G N 5.032 113.362 108.800 -0.783 0.000 2.721 336 G HA2 0.540 4.497 3.960 -0.005 0.000 0.296 336 G HA3 0.540 4.497 3.960 -0.005 0.000 0.296 336 G C -2.189 172.304 174.900 -0.677 0.000 1.383 336 G CA -0.400 43.847 45.100 -1.423 0.000 0.788 336 G HN 0.526 nan 8.290 nan 0.000 0.500 337 D N -0.863 119.331 120.400 -0.344 0.000 2.579 337 D HA 0.359 4.996 4.640 -0.005 0.000 0.257 337 D C -0.886 175.549 176.300 0.224 0.000 1.176 337 D CA -0.442 53.594 54.000 0.060 0.000 0.914 337 D CB 2.304 43.183 40.800 0.131 0.000 1.431 337 D HN 0.115 nan 8.370 nan 0.000 0.454 338 Q N 1.069 120.989 119.800 0.201 0.000 2.241 338 Q HA 0.220 4.557 4.340 -0.005 0.000 0.254 338 Q C 0.778 176.889 176.000 0.184 0.000 0.917 338 Q CA -0.142 55.770 55.803 0.183 0.000 0.919 338 Q CB 1.458 30.252 28.738 0.093 0.000 1.237 338 Q HN 0.548 nan 8.270 nan 0.000 0.434 339 N N 1.816 120.616 118.700 0.166 0.000 2.069 339 N HA -0.186 4.551 4.740 -0.005 0.000 0.196 339 N C -0.524 175.173 175.510 0.313 0.000 1.024 339 N CA 1.130 54.288 53.050 0.180 0.000 0.869 339 N CB 0.379 38.958 38.487 0.154 0.000 1.035 339 N HN 0.473 nan 8.380 nan 0.000 0.434 340 D N 0.495 121.047 120.400 0.255 0.000 2.683 340 D HA 0.072 4.709 4.640 -0.005 0.000 0.309 340 D C 0.332 176.780 176.300 0.246 0.000 1.238 340 D CA -0.122 54.014 54.000 0.227 0.000 0.936 340 D CB 0.850 41.727 40.800 0.129 0.000 1.001 340 D HN 0.240 nan 8.370 nan 0.000 0.505 341 E N 0.583 120.959 120.200 0.292 0.000 2.118 341 E HA -0.129 4.218 4.350 -0.005 0.000 0.195 341 E C 1.971 178.821 176.600 0.416 0.000 0.992 341 E CA 0.803 57.383 56.400 0.302 0.000 0.804 341 E CB 0.080 29.947 29.700 0.278 0.000 0.741 341 E HN 0.430 nan 8.360 nan 0.000 0.458 342 G N 1.297 110.327 108.800 0.383 0.000 2.551 342 G HA2 -0.183 3.774 3.960 -0.005 0.000 0.216 342 G HA3 -0.183 3.774 3.960 -0.005 0.000 0.216 342 G C 1.709 176.806 174.900 0.328 0.000 1.137 342 G CA 1.186 46.545 45.100 0.430 0.000 0.798 342 G HN 0.367 nan 8.290 nan 0.000 0.536 343 T N 0.485 115.145 114.554 0.176 0.000 2.685 343 T HA -0.226 4.121 4.350 -0.005 0.000 0.268 343 T C 2.231 177.131 174.700 0.333 0.000 1.034 343 T CA 1.342 63.538 62.100 0.161 0.000 1.149 343 T CB -0.387 68.600 68.868 0.198 0.000 0.860 343 T HN 0.024 nan 8.240 nan 0.000 0.449 344 L N 0.232 121.595 121.223 0.235 0.000 2.046 344 L HA 0.151 4.488 4.340 -0.005 0.000 0.208 344 L C 2.340 179.335 176.870 0.209 0.000 1.077 344 L CA 1.433 56.367 54.840 0.157 0.000 0.747 344 L CB -1.050 40.956 42.059 -0.089 0.000 0.896 344 L HN 0.284 nan 8.230 nan 0.000 0.432 345 F N -1.112 119.081 119.950 0.406 0.000 2.293 345 F HA 0.040 4.564 4.527 -0.005 0.000 0.297 345 F C 2.418 178.389 175.800 0.284 0.000 1.089 345 F CA 0.920 59.118 58.000 0.329 0.000 1.377 345 F CB -1.335 37.825 39.000 0.267 0.000 1.051 345 F HN 0.100 nan 8.300 nan 0.000 0.511 346 G N 0.196 109.263 108.800 0.446 0.000 2.498 346 G HA2 -0.161 3.796 3.960 -0.005 0.000 0.219 346 G HA3 -0.161 3.796 3.960 -0.005 0.000 0.219 346 G C 1.607 176.831 174.900 0.540 0.000 1.119 346 G CA 0.411 45.748 45.100 0.393 0.000 0.766 346 G HN 0.345 nan 8.290 nan 0.000 0.552 347 L N 0.795 122.325 121.223 0.512 0.000 2.551 347 L HA 0.033 4.370 4.340 -0.005 0.000 0.228 347 L C 2.462 179.420 176.870 0.148 0.000 1.153 347 L CA 0.345 55.349 54.840 0.273 0.000 0.851 347 L CB 0.062 42.254 42.059 0.222 0.000 0.959 347 L HN 0.114 nan 8.230 nan 0.000 0.451 348 S N -0.903 114.908 115.700 0.186 0.000 2.558 348 S HA -0.016 4.451 4.470 -0.005 0.000 0.217 348 S C 1.336 176.021 174.600 0.141 0.000 0.975 348 S CA 0.732 59.014 58.200 0.137 0.000 0.912 348 S CB 0.093 63.395 63.200 0.170 0.000 0.776 348 S HN 0.523 nan 8.310 nan 0.000 0.526 349 S N 0.577 116.335 115.700 0.096 0.000 2.668 349 S HA 0.377 4.844 4.470 -0.005 0.000 0.244 349 S C 0.777 175.380 174.600 0.006 0.000 1.140 349 S CA -0.436 57.752 58.200 -0.020 0.000 1.134 349 S CB -0.498 62.457 63.200 -0.409 0.000 0.954 349 S HN 0.287 nan 8.310 nan 0.000 0.490 350 L N 1.582 122.827 121.223 0.036 0.000 2.362 350 L HA -0.028 4.309 4.340 -0.005 0.000 0.219 350 L C 2.292 179.150 176.870 -0.020 0.000 1.134 350 L CA 0.801 55.647 54.840 0.009 0.000 0.807 350 L CB -0.592 41.446 42.059 -0.034 0.000 0.927 350 L HN 0.574 nan 8.230 nan 0.000 0.447 351 N N 0.133 118.811 118.700 -0.035 0.000 2.521 351 N HA -0.054 4.683 4.740 -0.005 0.000 0.188 351 N C 0.139 175.612 175.510 -0.061 0.000 1.146 351 N CA 0.239 53.252 53.050 -0.063 0.000 0.893 351 N CB -0.075 38.346 38.487 -0.110 0.000 0.975 351 N HN 0.103 nan 8.380 nan 0.000 0.451 352 V N 1.743 121.623 119.914 -0.057 0.000 2.333 352 V HA 0.242 4.359 4.120 -0.005 0.000 0.274 352 V C 0.991 177.065 176.094 -0.033 0.000 1.028 352 V CA -0.145 62.112 62.300 -0.072 0.000 0.851 352 V CB 1.010 32.738 31.823 -0.158 0.000 1.000 352 V HN 0.470 nan 8.190 nan 0.000 0.456 353 T N -0.568 113.972 114.554 -0.024 0.000 3.016 353 T HA 0.153 4.500 4.350 -0.005 0.000 0.271 353 T C 0.607 175.309 174.700 0.002 0.000 0.968 353 T CA 0.448 62.547 62.100 -0.001 0.000 0.891 353 T CB 0.460 69.326 68.868 -0.004 0.000 1.149 353 T HN 0.664 nan 8.240 nan 0.000 0.524 354 T N -0.890 113.658 114.554 -0.010 0.000 2.932 354 T HA 0.482 4.829 4.350 -0.005 0.000 0.289 354 T C 0.093 174.788 174.700 -0.009 0.000 1.039 354 T CA -0.644 61.454 62.100 -0.003 0.000 1.024 354 T CB 1.921 70.787 68.868 -0.004 0.000 1.090 354 T HN -0.211 nan 8.240 nan 0.000 0.496 355 D N 1.011 121.417 120.400 0.010 0.000 2.178 355 D HA -0.048 4.589 4.640 -0.005 0.000 0.201 355 D C 2.258 178.556 176.300 -0.002 0.000 0.980 355 D CA 1.562 55.571 54.000 0.016 0.000 0.842 355 D CB -0.550 40.276 40.800 0.044 0.000 0.948 355 D HN 0.752 nan 8.370 nan 0.000 0.472 356 A N 0.830 123.650 122.820 -0.000 0.000 1.898 356 A HA -0.215 4.102 4.320 -0.005 0.000 0.216 356 A C 2.132 179.703 177.584 -0.021 0.000 1.181 356 A CA 1.299 53.336 52.037 -0.001 0.000 0.620 356 A CB -0.544 18.458 19.000 0.004 0.000 0.819 356 A HN 0.209 nan 8.150 nan 0.000 0.442 357 Q N -0.622 119.157 119.800 -0.034 0.000 2.119 357 Q HA -0.043 4.294 4.340 -0.005 0.000 0.201 357 Q C 2.412 178.352 176.000 -0.100 0.000 0.972 357 Q CA 1.149 56.926 55.803 -0.044 0.000 0.847 357 Q CB -0.373 28.339 28.738 -0.043 0.000 0.903 357 Q HN 0.681 nan 8.270 nan 0.000 0.433 358 A N 1.585 124.299 122.820 -0.177 0.000 1.877 358 A HA -0.235 4.082 4.320 -0.005 0.000 0.216 358 A C 2.065 179.285 177.584 -0.608 0.000 1.186 358 A CA 1.592 53.354 52.037 -0.458 0.000 0.620 358 A CB -0.573 18.198 19.000 -0.382 0.000 0.822 358 A HN 0.246 nan 8.150 nan 0.000 0.443 359 R N -0.362 120.005 120.500 -0.222 0.000 2.091 359 R HA -0.140 4.197 4.340 -0.005 0.000 0.238 359 R C 2.270 178.571 176.300 0.000 0.000 1.136 359 R CA 1.556 57.646 56.100 -0.017 0.000 0.959 359 R CB -0.426 29.911 30.300 0.062 0.000 0.856 359 R HN 0.447 nan 8.270 nan 0.000 0.437 360 A N -0.000 122.808 122.820 -0.019 0.000 1.902 360 A HA -0.218 4.099 4.320 -0.005 0.000 0.217 360 A C 2.002 179.610 177.584 0.040 0.000 1.181 360 A CA 1.302 53.352 52.037 0.022 0.000 0.623 360 A CB -0.850 18.168 19.000 0.030 0.000 0.818 360 A HN 0.596 nan 8.150 nan 0.000 0.443 361 Y N -0.294 119.903 120.300 -0.171 0.000 2.200 361 Y HA -0.164 4.383 4.550 -0.005 0.000 0.290 361 Y C 1.891 177.706 175.900 -0.142 0.000 1.137 361 Y CA 1.329 59.311 58.100 -0.197 0.000 1.163 361 Y CB -0.525 37.758 38.460 -0.295 0.000 0.988 361 Y HN 0.287 nan 8.280 nan 0.000 0.518 362 F N 0.476 120.360 119.950 -0.110 0.000 2.171 362 F HA -0.119 4.405 4.527 -0.004 0.000 0.300 362 F C 2.249 177.963 175.800 -0.143 0.000 1.090 362 F CA 1.238 59.130 58.000 -0.179 0.000 1.293 362 F CB -1.048 38.042 39.000 0.150 0.000 1.013 362 F HN 0.007 nan 8.300 nan 0.000 0.486 363 K N 0.194 120.670 120.400 0.128 0.000 2.097 363 K HA -0.204 4.113 4.320 -0.005 0.000 0.205 363 K C 2.072 178.633 176.600 -0.066 0.000 1.050 363 K CA 1.564 57.890 56.287 0.065 0.000 0.938 363 K CB -0.321 32.214 32.500 0.058 0.000 0.718 363 K HN 0.446 nan 8.250 nan 0.000 0.442 364 Q N -0.160 119.559 119.800 -0.135 0.000 2.331 364 Q HA 0.039 4.376 4.340 -0.005 0.000 0.203 364 Q C 1.570 177.350 176.000 -0.367 0.000 0.944 364 Q CA 1.127 56.816 55.803 -0.190 0.000 0.892 364 Q CB 0.254 28.930 28.738 -0.104 0.000 0.983 364 Q HN -0.030 nan 8.270 nan 0.000 0.482 365 S N 0.270 115.619 115.700 -0.584 0.000 2.377 365 S HA 0.072 4.539 4.470 -0.005 0.000 0.223 365 S C -0.177 173.948 174.600 -0.792 0.000 1.030 365 S CA 0.509 58.160 58.200 -0.914 0.000 0.970 365 S CB 0.079 62.383 63.200 -1.493 0.000 0.830 365 S HN 0.410 nan 8.310 nan 0.000 0.473 366 F N 1.862 121.734 119.950 -0.129 0.000 2.319 366 F HA 0.415 4.939 4.527 -0.004 0.000 0.356 366 F C 1.150 176.855 175.800 -0.158 0.000 1.100 366 F CA -1.487 56.463 58.000 -0.083 0.000 1.220 366 F CB -0.506 38.540 39.000 0.076 0.000 1.506 366 F HN 0.070 nan 8.300 nan 0.000 0.512 367 I N -1.914 118.563 120.570 -0.155 0.000 2.657 367 I HA -0.212 3.955 4.170 -0.005 0.000 0.261 367 I C 1.292 177.211 176.117 -0.330 0.000 1.212 367 I CA 1.696 62.827 61.300 -0.282 0.000 1.453 367 I CB -0.231 37.524 38.000 -0.407 0.000 1.092 367 I HN 0.432 nan 8.210 nan 0.000 0.452 368 H N 1.571 120.604 119.070 -0.061 0.000 2.551 368 H HA 0.469 5.022 4.556 -0.005 0.000 0.271 368 H C 0.961 176.155 175.328 -0.224 0.000 0.984 368 H CA 0.325 56.291 56.048 -0.137 0.000 1.164 368 H CB 0.112 29.772 29.762 -0.169 0.000 1.437 368 H HN 0.450 nan 8.280 nan 0.000 0.550 369 A N 2.012 124.749 122.820 -0.138 0.000 2.366 369 A HA 0.348 4.665 4.320 -0.005 0.000 0.272 369 A C 0.838 178.355 177.584 -0.111 0.000 1.135 369 A CA -0.283 51.602 52.037 -0.253 0.000 0.804 369 A CB 0.286 19.154 19.000 -0.219 0.000 1.064 369 A HN 0.339 nan 8.150 nan 0.000 0.499 370 S N 1.759 117.387 115.700 -0.120 0.000 2.632 370 S HA 0.182 4.649 4.470 -0.005 0.000 0.267 370 S C 0.413 175.007 174.600 -0.011 0.000 1.276 370 S CA -0.265 57.902 58.200 -0.055 0.000 0.998 370 S CB 0.760 63.924 63.200 -0.060 0.000 0.953 370 S HN 0.637 nan 8.310 nan 0.000 0.547 371 D N 1.300 121.705 120.400 0.009 0.000 2.149 371 D HA -0.117 4.520 4.640 -0.005 0.000 0.198 371 D C 2.159 178.485 176.300 0.042 0.000 0.990 371 D CA 1.726 55.747 54.000 0.035 0.000 0.839 371 D CB -0.592 40.226 40.800 0.029 0.000 0.948 371 D HN 0.723 nan 8.370 nan 0.000 0.460 372 A N 1.251 124.084 122.820 0.021 0.000 1.902 372 A HA -0.202 4.115 4.320 -0.005 0.000 0.217 372 A C 2.069 179.675 177.584 0.036 0.000 1.181 372 A CA 1.340 53.391 52.037 0.023 0.000 0.623 372 A CB -0.451 18.552 19.000 0.005 0.000 0.818 372 A HN 0.208 nan 8.150 nan 0.000 0.443 373 E N -0.397 119.815 120.200 0.020 0.000 2.150 373 E HA -0.117 4.230 4.350 -0.005 0.000 0.193 373 E C 1.737 178.434 176.600 0.162 0.000 0.985 373 E CA 0.852 57.283 56.400 0.052 0.000 0.814 373 E CB -0.163 29.480 29.700 -0.093 0.000 0.752 373 E HN 0.519 nan 8.360 nan 0.000 0.466 374 I N 1.838 122.497 120.570 0.149 0.000 2.439 374 I HA -0.181 3.986 4.170 -0.005 0.000 0.251 374 I C 1.601 177.824 176.117 0.177 0.000 1.139 374 I CA 1.156 62.585 61.300 0.215 0.000 1.438 374 I CB -0.846 37.285 38.000 0.219 0.000 1.085 374 I HN 0.049 nan 8.210 nan 0.000 0.427 375 D N 0.629 121.104 120.400 0.124 0.000 2.097 375 D HA -0.125 4.512 4.640 -0.005 0.000 0.197 375 D C 2.147 178.503 176.300 0.093 0.000 0.984 375 D CA 1.545 55.607 54.000 0.103 0.000 0.826 375 D CB -0.256 40.587 40.800 0.072 0.000 0.973 375 D HN 0.237 nan 8.370 nan 0.000 0.460 376 T N 1.488 116.090 114.554 0.080 0.000 2.746 376 T HA -0.126 4.221 4.350 -0.005 0.000 0.267 376 T C 1.943 176.673 174.700 0.050 0.000 1.039 376 T CA 0.458 62.592 62.100 0.057 0.000 1.142 376 T CB -0.322 68.576 68.868 0.049 0.000 0.866 376 T HN 0.014 nan 8.240 nan 0.000 0.444 377 L N 1.109 122.372 121.223 0.067 0.000 2.012 377 L HA 0.060 4.397 4.340 -0.005 0.000 0.210 377 L C 2.188 179.121 176.870 0.105 0.000 1.073 377 L CA 1.811 56.657 54.840 0.010 0.000 0.748 377 L CB -0.617 41.386 42.059 -0.093 0.000 0.891 377 L HN 0.252 nan 8.230 nan 0.000 0.431 378 M N -1.313 118.382 119.600 0.159 0.000 2.630 378 M HA -0.036 4.441 4.480 -0.005 0.000 0.254 378 M C 1.868 178.262 176.300 0.158 0.000 1.092 378 M CA 0.960 56.395 55.300 0.226 0.000 1.087 378 M CB -0.363 32.394 32.600 0.262 0.000 1.453 378 M HN 0.444 nan 8.290 nan 0.000 0.509 379 A N -0.122 122.757 122.820 0.098 0.000 2.044 379 A HA 0.319 4.636 4.320 -0.005 0.000 0.213 379 A C 2.259 179.851 177.584 0.014 0.000 1.169 379 A CA 1.063 53.135 52.037 0.058 0.000 0.724 379 A CB -0.273 18.752 19.000 0.042 0.000 0.840 379 A HN 0.417 nan 8.150 nan 0.000 0.463 380 A N -1.500 121.302 122.820 -0.030 0.000 1.935 380 A HA 0.228 4.545 4.320 -0.005 0.000 0.214 380 A C 0.589 177.992 177.584 -0.302 0.000 1.178 380 A CA 0.525 52.447 52.037 -0.192 0.000 0.640 380 A CB -0.289 18.535 19.000 -0.293 0.000 0.825 380 A HN 0.450 nan 8.150 nan 0.000 0.447 381 Y N 1.800 122.112 120.300 0.020 0.000 2.960 381 Y HA 0.305 4.852 4.550 -0.005 0.000 0.343 381 Y C 1.206 177.169 175.900 0.104 0.000 1.106 381 Y CA -0.362 57.775 58.100 0.061 0.000 1.221 381 Y CB 0.170 38.644 38.460 0.024 0.000 1.232 381 Y HN 0.280 nan 8.280 nan 0.000 0.577 382 T N -2.558 112.102 114.554 0.177 0.000 2.619 382 T HA -0.009 4.338 4.350 -0.005 0.000 0.330 382 T C 1.377 176.182 174.700 0.175 0.000 1.037 382 T CA 0.084 62.276 62.100 0.154 0.000 1.005 382 T CB 0.853 69.784 68.868 0.104 0.000 1.084 382 T HN 0.498 nan 8.240 nan 0.000 0.521 383 S N -1.581 114.201 115.700 0.138 0.000 2.575 383 S HA 0.085 4.552 4.470 -0.005 0.000 0.215 383 S C 0.529 175.195 174.600 0.110 0.000 0.966 383 S CA -0.255 58.021 58.200 0.126 0.000 0.911 383 S CB -0.364 62.897 63.200 0.102 0.000 0.780 383 S HN 0.808 nan 8.310 nan 0.000 0.514 384 D N 3.161 123.625 120.400 0.107 0.000 2.356 384 D HA -0.005 4.632 4.640 -0.005 0.000 0.272 384 D C 1.472 177.837 176.300 0.108 0.000 1.337 384 D CA -0.172 53.885 54.000 0.096 0.000 0.970 384 D CB 0.134 40.989 40.800 0.091 0.000 1.092 384 D HN 0.554 nan 8.370 nan 0.000 0.516 385 I N 1.541 122.169 120.570 0.098 0.000 2.623 385 I HA -0.251 3.916 4.170 -0.005 0.000 0.261 385 I C 1.600 177.785 176.117 0.113 0.000 1.204 385 I CA 1.483 62.845 61.300 0.103 0.000 1.444 385 I CB -0.739 37.316 38.000 0.091 0.000 1.094 385 I HN 0.295 nan 8.210 nan 0.000 0.451 386 T N -2.402 112.221 114.554 0.114 0.000 3.100 386 T HA 0.093 4.440 4.350 -0.005 0.000 0.253 386 T C 1.498 176.289 174.700 0.153 0.000 1.118 386 T CA 0.370 62.547 62.100 0.130 0.000 1.058 386 T CB -0.070 68.868 68.868 0.116 0.000 0.953 386 T HN 0.598 nan 8.240 nan 0.000 0.515 387 Q N 0.382 120.279 119.800 0.161 0.000 2.247 387 Q HA 0.360 4.697 4.340 -0.005 0.000 0.211 387 Q C 1.103 177.278 176.000 0.291 0.000 0.861 387 Q CA -0.347 55.583 55.803 0.212 0.000 0.949 387 Q CB 0.895 29.732 28.738 0.166 0.000 1.115 387 Q HN 0.639 nan 8.270 nan 0.000 0.507 388 G N 0.369 109.277 108.800 0.180 0.000 2.537 388 G HA2 0.324 4.281 3.960 -0.005 0.000 0.297 388 G HA3 0.324 4.281 3.960 -0.005 0.000 0.297 388 G C -0.905 173.829 174.900 -0.277 0.000 1.310 388 G CA -0.396 44.739 45.100 0.059 0.000 1.027 388 G HN 0.047 nan 8.290 nan 0.000 0.505 389 S N -0.237 115.077 115.700 -0.645 0.000 2.508 389 S HA 0.546 5.013 4.470 -0.005 0.000 0.284 389 S C -2.550 171.799 174.600 -0.418 0.000 1.192 389 S CA -1.367 56.266 58.200 -0.946 0.000 1.070 389 S CB 1.321 63.850 63.200 -1.118 0.000 1.004 389 S HN 0.197 nan 8.310 nan 0.000 0.493 390 P HA 0.061 nan 4.420 nan 0.000 0.260 390 P C -0.801 176.417 177.300 -0.138 0.000 1.185 390 P CA 0.224 63.240 63.100 -0.141 0.000 0.763 390 P CB -0.135 31.593 31.700 0.047 0.000 0.776 391 F N 2.493 122.487 119.950 0.073 0.000 2.506 391 F HA 0.007 4.531 4.527 -0.004 0.000 0.351 391 F C 1.600 177.431 175.800 0.051 0.000 1.136 391 F CA 0.589 58.622 58.000 0.055 0.000 1.298 391 F CB -0.223 38.786 39.000 0.014 0.000 1.145 391 F HN 0.469 nan 8.300 nan 0.000 0.593 392 D N 0.213 120.772 120.400 0.265 0.000 2.772 392 D HA -0.173 4.464 4.640 -0.005 0.000 0.233 392 D C 0.557 176.930 176.300 0.122 0.000 1.143 392 D CA 1.206 55.303 54.000 0.161 0.000 0.700 392 D CB -1.352 39.522 40.800 0.123 0.000 1.076 392 D HN 0.744 nan 8.370 nan 0.000 0.430 393 T N -3.158 111.478 114.554 0.137 0.000 3.266 393 T HA 0.488 4.835 4.350 -0.005 0.000 0.278 393 T C 1.282 176.117 174.700 0.225 0.000 1.010 393 T CA 0.400 62.577 62.100 0.127 0.000 0.909 393 T CB 1.123 70.069 68.868 0.130 0.000 1.122 393 T HN 0.541 nan 8.240 nan 0.000 0.536 394 G N 3.473 112.396 108.800 0.205 0.000 2.652 394 G HA2 -0.363 3.594 3.960 -0.005 0.000 0.318 394 G HA3 -0.363 3.594 3.960 -0.005 0.000 0.318 394 G C 0.617 175.661 174.900 0.242 0.000 1.295 394 G CA 0.725 45.969 45.100 0.240 0.000 0.999 394 G HN 1.093 nan 8.290 nan 0.000 0.548 395 I N -1.098 119.610 120.570 0.230 0.000 3.810 395 I HA 0.568 4.735 4.170 -0.005 0.000 0.322 395 I C 0.510 176.612 176.117 -0.024 0.000 1.288 395 I CA -0.570 60.764 61.300 0.057 0.000 1.143 395 I CB -0.638 37.323 38.000 -0.065 0.000 1.012 395 I HN 0.176 nan 8.210 nan 0.000 0.423 396 F N 1.899 121.888 119.950 0.065 0.000 2.380 396 F HA 0.441 4.965 4.527 -0.005 0.000 0.321 396 F C 1.405 177.257 175.800 0.087 0.000 1.103 396 F CA -0.587 57.452 58.000 0.066 0.000 1.067 396 F CB 0.186 39.221 39.000 0.058 0.000 1.265 396 F HN 0.095 nan 8.300 nan 0.000 0.517 397 N N -1.061 117.807 118.700 0.281 0.000 2.828 397 N HA -0.198 4.539 4.740 -0.005 0.000 0.248 397 N C -0.122 175.535 175.510 0.245 0.000 1.044 397 N CA 0.782 53.974 53.050 0.236 0.000 0.851 397 N CB -1.378 37.268 38.487 0.264 0.000 1.136 397 N HN 0.595 nan 8.380 nan 0.000 0.572 398 A N 0.894 123.817 122.820 0.172 0.000 3.063 398 A HA 0.333 4.650 4.320 -0.005 0.000 0.263 398 A C 1.713 179.357 177.584 0.101 0.000 1.736 398 A CA -0.320 51.820 52.037 0.172 0.000 1.408 398 A CB -0.911 18.150 19.000 0.103 0.000 1.108 398 A HN 0.354 nan 8.150 nan 0.000 0.621 399 I N 0.424 121.021 120.570 0.044 0.000 2.229 399 I HA -0.246 3.921 4.170 -0.005 0.000 0.250 399 I C 1.649 177.745 176.117 -0.035 0.000 1.096 399 I CA 1.984 63.218 61.300 -0.110 0.000 1.358 399 I CB -0.362 37.379 38.000 -0.432 0.000 1.047 399 I HN 0.704 nan 8.210 nan 0.000 0.422 400 T N -4.653 109.936 114.554 0.058 0.000 2.754 400 T HA 0.353 4.700 4.350 -0.005 0.000 0.296 400 T C -2.454 172.311 174.700 0.109 0.000 1.205 400 T CA -1.307 60.832 62.100 0.066 0.000 1.009 400 T CB 1.731 70.638 68.868 0.065 0.000 1.368 400 T HN -0.334 nan 8.240 nan 0.000 0.509 401 P HA 0.152 nan 4.420 nan 0.000 0.236 401 P C 0.948 178.310 177.300 0.103 0.000 1.177 401 P CA 0.537 63.686 63.100 0.081 0.000 0.773 401 P CB 0.191 31.922 31.700 0.052 0.000 0.878 402 Q N -2.893 116.977 119.800 0.117 0.000 2.280 402 Q HA 0.162 4.499 4.340 -0.005 0.000 0.228 402 Q C 1.451 177.549 176.000 0.164 0.000 0.857 402 Q CA -0.078 55.796 55.803 0.118 0.000 0.939 402 Q CB -0.612 28.162 28.738 0.061 0.000 1.114 402 Q HN 0.238 nan 8.270 nan 0.000 0.514 403 F N 3.036 123.017 119.950 0.051 0.000 2.065 403 F HA -0.222 4.302 4.527 -0.005 0.000 0.298 403 F C 1.786 177.632 175.800 0.077 0.000 1.112 403 F CA 1.818 59.855 58.000 0.061 0.000 1.212 403 F CB 0.094 39.124 39.000 0.049 0.000 0.975 403 F HN -0.086 nan 8.300 nan 0.000 0.476 404 K N 0.029 120.344 120.400 -0.142 0.000 2.147 404 K HA -0.188 4.129 4.320 -0.005 0.000 0.205 404 K C 2.054 178.569 176.600 -0.142 0.000 1.049 404 K CA 1.740 57.866 56.287 -0.268 0.000 0.936 404 K CB -0.239 32.237 32.500 -0.041 0.000 0.722 404 K HN 0.445 nan 8.250 nan 0.000 0.446 405 R N 0.827 121.339 120.500 0.020 0.000 2.093 405 R HA 0.041 4.378 4.340 -0.005 0.000 0.224 405 R C 2.095 178.450 176.300 0.092 0.000 1.101 405 R CA 0.902 57.081 56.100 0.132 0.000 0.979 405 R CB -0.656 29.778 30.300 0.225 0.000 0.877 405 R HN 0.036 nan 8.270 nan 0.000 0.441 406 I N 1.410 122.046 120.570 0.109 0.000 2.226 406 I HA -0.229 3.938 4.170 -0.005 0.000 0.245 406 I C 1.941 178.076 176.117 0.030 0.000 1.100 406 I CA 1.431 62.838 61.300 0.178 0.000 1.374 406 I CB -0.285 37.845 38.000 0.216 0.000 1.057 406 I HN 0.243 nan 8.210 nan 0.000 0.413 407 S N 0.763 116.387 115.700 -0.126 0.000 2.356 407 S HA -0.169 4.298 4.470 -0.005 0.000 0.223 407 S C 2.276 176.841 174.600 -0.058 0.000 1.032 407 S CA 1.367 59.481 58.200 -0.144 0.000 1.005 407 S CB -0.369 62.553 63.200 -0.462 0.000 0.867 407 S HN 0.544 nan 8.310 nan 0.000 0.449 408 A N 1.489 124.261 122.820 -0.079 0.000 1.883 408 A HA -0.073 4.244 4.320 -0.005 0.000 0.217 408 A C 2.150 179.767 177.584 0.055 0.000 1.186 408 A CA 1.462 53.594 52.037 0.158 0.000 0.624 408 A CB -0.840 18.401 19.000 0.401 0.000 0.822 408 A HN 0.475 nan 8.150 nan 0.000 0.444 409 L N -1.088 119.899 121.223 -0.393 0.000 1.994 409 L HA -0.172 4.165 4.340 -0.005 0.000 0.208 409 L C 2.394 179.068 176.870 -0.326 0.000 1.071 409 L CA 1.455 55.794 54.840 -0.834 0.000 0.745 409 L CB -0.293 41.178 42.059 -0.980 0.000 0.892 409 L HN 0.313 nan 8.230 nan 0.000 0.431 410 L N 0.316 121.462 121.223 -0.128 0.000 2.012 410 L HA -0.143 4.194 4.340 -0.005 0.000 0.210 410 L C 2.644 179.523 176.870 0.015 0.000 1.073 410 L CA 2.085 56.901 54.840 -0.041 0.000 0.748 410 L CB -1.801 40.292 42.059 0.057 0.000 0.891 410 L HN 0.354 nan 8.230 nan 0.000 0.431 411 G N -1.146 107.750 108.800 0.160 0.000 2.446 411 G HA2 -0.273 3.684 3.960 -0.005 0.000 0.217 411 G HA3 -0.273 3.684 3.960 -0.005 0.000 0.217 411 G C 1.312 176.408 174.900 0.326 0.000 1.168 411 G CA 0.887 46.195 45.100 0.347 0.000 0.771 411 G HN 0.339 nan 8.290 nan 0.000 0.551 412 D N 0.024 120.579 120.400 0.258 0.000 2.097 412 D HA -0.085 4.552 4.640 -0.005 0.000 0.195 412 D C 2.399 178.804 176.300 0.174 0.000 0.989 412 D CA 0.644 54.810 54.000 0.278 0.000 0.827 412 D CB -0.388 40.615 40.800 0.338 0.000 0.966 412 D HN 0.242 nan 8.370 nan 0.000 0.456 413 L N 0.681 121.899 121.223 -0.009 0.000 2.056 413 L HA -0.017 4.320 4.340 -0.005 0.000 0.207 413 L C 1.977 178.809 176.870 -0.065 0.000 1.078 413 L CA 1.846 56.643 54.840 -0.072 0.000 0.749 413 L CB -0.659 41.252 42.059 -0.247 0.000 0.901 413 L HN -0.028 nan 8.230 nan 0.000 0.433 414 A N -2.327 120.329 122.820 -0.275 0.000 2.021 414 A HA 0.094 4.411 4.320 -0.005 0.000 0.216 414 A C 1.444 178.473 177.584 -0.924 0.000 1.163 414 A CA 1.509 53.114 52.037 -0.719 0.000 0.676 414 A CB -0.355 17.932 19.000 -1.189 0.000 0.818 414 A HN 0.490 nan 8.150 nan 0.000 0.453 415 F N -2.280 117.707 119.950 0.062 0.000 1.965 415 F HA 0.124 4.648 4.527 -0.005 0.000 0.237 415 F C 2.382 178.255 175.800 0.122 0.000 1.132 415 F CA 0.777 58.821 58.000 0.074 0.000 1.272 415 F CB -0.678 38.383 39.000 0.101 0.000 1.657 415 F HN -0.088 nan 8.300 nan 0.000 0.525 416 T N 2.194 117.003 114.554 0.424 0.000 2.684 416 T HA -0.125 4.222 4.350 -0.005 0.000 0.267 416 T C 2.022 176.935 174.700 0.355 0.000 1.036 416 T CA 1.678 63.998 62.100 0.367 0.000 1.148 416 T CB -0.479 68.642 68.868 0.421 0.000 0.863 416 T HN 0.089 nan 8.240 nan 0.000 0.436 417 L N 0.238 121.707 121.223 0.410 0.000 2.307 417 L HA 0.205 4.542 4.340 -0.005 0.000 0.211 417 L C 2.985 180.181 176.870 0.543 0.000 1.099 417 L CA 0.523 55.688 54.840 0.541 0.000 0.816 417 L CB -0.568 41.872 42.059 0.634 0.000 0.952 417 L HN 0.234 nan 8.230 nan 0.000 0.455 418 A N 0.535 123.593 122.820 0.395 0.000 1.972 418 A HA -0.234 4.083 4.320 -0.005 0.000 0.219 418 A C 2.423 180.024 177.584 0.028 0.000 1.169 418 A CA 1.576 53.665 52.037 0.087 0.000 0.635 418 A CB -0.523 18.511 19.000 0.056 0.000 0.810 418 A HN 0.352 nan 8.150 nan 0.000 0.446 419 R N -0.286 120.269 120.500 0.091 0.000 2.073 419 R HA -0.166 4.171 4.340 -0.005 0.000 0.234 419 R C 2.403 178.775 176.300 0.119 0.000 1.134 419 R CA 1.736 57.868 56.100 0.054 0.000 0.952 419 R CB -0.360 29.956 30.300 0.027 0.000 0.850 419 R HN 0.533 nan 8.270 nan 0.000 0.433 420 R N -0.677 119.921 120.500 0.164 0.000 2.091 420 R HA -0.227 4.110 4.340 -0.005 0.000 0.238 420 R C 2.147 178.593 176.300 0.243 0.000 1.136 420 R CA 1.894 58.080 56.100 0.144 0.000 0.959 420 R CB -0.514 29.855 30.300 0.115 0.000 0.856 420 R HN 0.356 nan 8.270 nan 0.000 0.437 421 Y N 0.212 120.645 120.300 0.221 0.000 2.181 421 Y HA -0.246 4.302 4.550 -0.003 0.000 0.288 421 Y C 1.849 177.838 175.900 0.149 0.000 1.146 421 Y CA 1.871 60.077 58.100 0.176 0.000 1.164 421 Y CB -0.486 37.803 38.460 -0.284 0.000 0.982 421 Y HN 0.153 nan 8.280 nan 0.000 0.515 422 F N 0.044 120.075 119.950 0.136 0.000 2.102 422 F HA -0.226 4.299 4.527 -0.003 0.000 0.298 422 F C 1.874 177.697 175.800 0.039 0.000 1.105 422 F CA 1.767 59.788 58.000 0.035 0.000 1.239 422 F CB -0.658 38.244 39.000 -0.162 0.000 0.991 422 F HN 0.011 nan 8.300 nan 0.000 0.474 423 L N 0.277 121.468 121.223 -0.053 0.000 2.131 423 L HA -0.247 4.090 4.340 -0.005 0.000 0.210 423 L C 2.079 178.887 176.870 -0.104 0.000 1.092 423 L CA 1.815 56.529 54.840 -0.209 0.000 0.759 423 L CB -0.888 40.868 42.059 -0.504 0.000 0.903 423 L HN 0.270 nan 8.230 nan 0.000 0.435 424 N N -1.355 117.304 118.700 -0.067 0.000 2.188 424 N HA -0.179 4.558 4.740 -0.005 0.000 0.184 424 N C 1.621 176.955 175.510 -0.294 0.000 1.018 424 N CA 1.083 54.032 53.050 -0.168 0.000 0.858 424 N CB -0.001 38.330 38.487 -0.261 0.000 0.989 424 N HN 0.268 nan 8.380 nan 0.000 0.426 425 Y N -0.867 119.311 120.300 -0.203 0.000 2.476 425 Y HA 0.062 4.610 4.550 -0.004 0.000 0.283 425 Y C 0.218 176.032 175.900 -0.144 0.000 1.109 425 Y CA -0.191 57.822 58.100 -0.146 0.000 1.246 425 Y CB -0.052 38.347 38.460 -0.101 0.000 1.068 425 Y HN 0.050 nan 8.280 nan 0.000 0.552 426 Y N 2.642 122.715 120.300 -0.378 0.000 2.605 426 Y HA 0.025 4.573 4.550 -0.004 0.000 0.336 426 Y C 0.512 176.173 175.900 -0.399 0.000 1.111 426 Y CA -0.340 57.360 58.100 -0.667 0.000 1.422 426 Y CB 0.391 38.043 38.460 -1.346 0.000 1.193 426 Y HN 0.125 nan 8.280 nan 0.000 0.526 427 Q N 4.408 123.765 119.800 -0.738 0.000 2.135 427 Q HA 0.218 4.555 4.340 -0.005 0.000 0.231 427 Q C 1.590 177.120 176.000 -0.782 0.000 0.817 427 Q CA 0.506 55.989 55.803 -0.534 0.000 1.073 427 Q CB 0.963 29.591 28.738 -0.184 0.000 1.176 427 Q HN 1.056 nan 8.270 nan 0.000 0.478 428 G N 0.217 108.010 108.800 -1.678 0.000 2.471 428 G HA2 0.201 4.158 3.960 -0.005 0.000 0.219 428 G HA3 0.201 4.158 3.960 -0.005 0.000 0.219 428 G C 0.631 175.224 174.900 -0.513 0.000 1.125 428 G CA 0.750 45.107 45.100 -1.238 0.000 0.775 428 G HN 0.445 nan 8.290 nan 0.000 0.548 429 G N -2.034 106.534 108.800 -0.387 0.000 2.349 429 G HA2 0.397 4.354 3.960 -0.005 0.000 0.294 429 G HA3 0.397 4.354 3.960 -0.005 0.000 0.294 429 G C -0.797 174.116 174.900 0.020 0.000 1.380 429 G CA -0.315 44.763 45.100 -0.037 0.000 0.811 429 G HN 0.140 nan 8.290 nan 0.000 0.519 430 T N 1.280 115.867 114.554 0.055 0.000 2.933 430 T HA 0.322 4.669 4.350 -0.005 0.000 0.306 430 T C 0.163 174.853 174.700 -0.016 0.000 1.045 430 T CA 0.554 62.643 62.100 -0.019 0.000 1.143 430 T CB 0.230 69.099 68.868 0.002 0.000 1.003 430 T HN 0.476 nan 8.240 nan 0.000 0.540 431 K N 1.886 122.179 120.400 -0.178 0.000 2.316 431 K HA 0.552 4.869 4.320 -0.005 0.000 0.251 431 K C -1.415 174.941 176.600 -0.408 0.000 0.934 431 K CA -0.704 55.508 56.287 -0.125 0.000 0.802 431 K CB 1.735 34.252 32.500 0.027 0.000 1.171 431 K HN 0.504 nan 8.250 nan 0.000 0.426 432 Y N -0.170 120.078 120.300 -0.088 0.000 2.442 432 Y HA 0.430 4.978 4.550 -0.004 0.000 0.344 432 Y C -0.061 175.883 175.900 0.075 0.000 0.976 432 Y CA -0.676 57.314 58.100 -0.183 0.000 1.040 432 Y CB 2.630 40.579 38.460 -0.851 0.000 1.228 432 Y HN 0.493 nan 8.280 nan 0.000 0.451 433 S N 3.384 119.463 115.700 0.631 0.000 2.549 433 S HA 0.850 5.317 4.470 -0.005 0.000 0.280 433 S C -1.569 173.440 174.600 0.682 0.000 1.109 433 S CA -0.574 57.908 58.200 0.471 0.000 0.905 433 S CB 0.650 63.918 63.200 0.114 0.000 1.081 433 S HN 0.493 nan 8.310 nan 0.000 0.477 434 F N 2.164 122.352 119.950 0.396 0.000 2.599 434 F HA 0.901 5.425 4.527 -0.005 0.000 0.311 434 F C -1.645 174.227 175.800 0.119 0.000 1.076 434 F CA -1.355 56.724 58.000 0.133 0.000 0.937 434 F CB 1.219 40.238 39.000 0.033 0.000 1.282 434 F HN 0.434 nan 8.300 nan 0.000 0.460 435 L N 2.448 123.830 121.223 0.265 0.000 2.446 435 L HA 0.580 4.917 4.340 -0.005 0.000 0.268 435 L C -0.820 176.153 176.870 0.172 0.000 0.975 435 L CA -0.236 54.721 54.840 0.195 0.000 0.848 435 L CB 1.541 43.668 42.059 0.113 0.000 1.225 435 L HN 0.879 nan 8.230 nan 0.000 0.410 436 S N 4.096 119.951 115.700 0.259 0.000 2.513 436 S HA 0.490 4.957 4.470 -0.005 0.000 0.276 436 S C 0.296 174.962 174.600 0.110 0.000 1.254 436 S CA -0.342 57.956 58.200 0.163 0.000 1.053 436 S CB 0.410 63.761 63.200 0.252 0.000 0.958 436 S HN 0.719 nan 8.310 nan 0.000 0.491 437 K N 3.796 124.242 120.400 0.076 0.000 2.676 437 K HA 0.142 4.459 4.320 -0.005 0.000 0.205 437 K C 1.170 177.801 176.600 0.052 0.000 1.084 437 K CA -0.213 56.126 56.287 0.086 0.000 1.057 437 K CB 0.412 32.986 32.500 0.123 0.000 0.791 437 K HN 0.671 nan 8.250 nan 0.000 0.484 438 Q N 0.544 120.350 119.800 0.009 0.000 2.226 438 Q HA -0.081 4.256 4.340 -0.005 0.000 0.204 438 Q C 0.488 176.456 176.000 -0.054 0.000 0.975 438 Q CA 1.174 56.931 55.803 -0.075 0.000 0.866 438 Q CB 0.284 28.915 28.738 -0.179 0.000 0.915 438 Q HN 0.170 nan 8.270 nan 0.000 0.440 439 L N 0.672 121.910 121.223 0.024 0.000 3.017 439 L HA 0.247 4.584 4.340 -0.005 0.000 0.255 439 L C -0.166 176.755 176.870 0.085 0.000 1.247 439 L CA 0.165 55.050 54.840 0.076 0.000 1.038 439 L CB 0.705 42.860 42.059 0.160 0.000 1.380 439 L HN -0.138 nan 8.230 nan 0.000 0.548 440 S N 0.517 116.251 115.700 0.056 0.000 2.544 440 S HA 0.390 4.857 4.470 -0.005 0.000 0.290 440 S C 1.323 175.944 174.600 0.034 0.000 1.276 440 S CA 0.857 59.089 58.200 0.053 0.000 1.075 440 S CB 0.431 63.653 63.200 0.037 0.000 0.849 440 S HN 0.716 nan 8.310 nan 0.000 0.494 441 G N 2.238 111.059 108.800 0.036 0.000 2.436 441 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.204 441 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.204 441 G C -0.036 174.886 174.900 0.036 0.000 1.026 441 G CA -0.375 44.730 45.100 0.009 0.000 0.658 441 G HN 0.670 nan 8.290 nan 0.000 0.499 442 L N 4.906 126.175 121.223 0.076 0.000 2.667 442 L HA 0.332 4.669 4.340 -0.005 0.000 0.278 442 L C -1.198 175.726 176.870 0.090 0.000 1.217 442 L CA -0.852 54.047 54.840 0.098 0.000 0.935 442 L CB -0.144 42.014 42.059 0.166 0.000 1.193 442 L HN 0.247 nan 8.230 nan 0.000 0.493 443 P HA 0.074 nan 4.420 nan 0.000 0.271 443 P C 0.878 178.230 177.300 0.088 0.000 1.216 443 P CA -0.081 63.067 63.100 0.081 0.000 0.776 443 P CB 1.431 33.170 31.700 0.066 0.000 0.881 444 V N 1.502 121.493 119.914 0.128 0.000 0.421 444 V HA -0.353 3.764 4.120 -0.005 0.000 0.092 444 V C 1.947 178.190 176.094 0.249 0.000 2.633 444 V CA 2.377 64.774 62.300 0.161 0.000 3.758 444 V CB -1.894 29.954 31.823 0.042 0.000 1.024 444 V HN 0.538 nan 8.190 nan 0.000 1.077 445 L N -0.989 120.331 121.223 0.161 0.000 2.388 445 L HA 0.603 4.940 4.340 -0.005 0.000 0.209 445 L C 1.584 178.588 176.870 0.223 0.000 1.061 445 L CA 0.954 55.903 54.840 0.182 0.000 0.834 445 L CB -0.022 42.051 42.059 0.024 0.000 1.029 445 L HN 0.875 nan 8.230 nan 0.000 0.473 446 G N 0.633 109.558 108.800 0.208 0.000 2.569 446 G HA2 -0.291 3.666 3.960 -0.005 0.000 0.259 446 G HA3 -0.291 3.666 3.960 -0.005 0.000 0.259 446 G C 0.054 175.121 174.900 0.278 0.000 1.263 446 G CA -0.072 45.146 45.100 0.196 0.000 0.928 446 G HN 0.106 nan 8.290 nan 0.000 0.572 447 T N 2.465 117.140 114.554 0.201 0.000 3.182 447 T HA 0.458 4.805 4.350 -0.005 0.000 0.274 447 T C 0.504 175.287 174.700 0.137 0.000 0.997 447 T CA 0.799 62.983 62.100 0.140 0.000 1.082 447 T CB -1.036 67.895 68.868 0.104 0.000 1.005 447 T HN 0.812 nan 8.240 nan 0.000 0.688 448 F N 0.642 120.645 119.950 0.088 0.000 2.444 448 F HA 0.422 4.946 4.527 -0.005 0.000 0.331 448 F C 0.714 176.543 175.800 0.048 0.000 1.167 448 F CA -1.682 56.358 58.000 0.067 0.000 1.262 448 F CB 0.112 39.117 39.000 0.008 0.000 1.196 448 F HN 0.381 nan 8.300 nan 0.000 0.583 449 H N 0.932 120.067 119.070 0.108 0.000 3.107 449 H HA 0.358 4.911 4.556 -0.005 0.000 0.301 449 H C 1.005 176.256 175.328 -0.127 0.000 0.981 449 H CA 0.714 56.732 56.048 -0.050 0.000 1.443 449 H CB 0.190 29.973 29.762 0.036 0.000 1.479 449 H HN 1.001 nan 8.280 nan 0.000 0.564 450 G N 3.767 112.180 108.800 -0.646 0.000 2.213 450 G HA2 -0.407 3.550 3.960 -0.005 0.000 0.236 450 G HA3 -0.407 3.550 3.960 -0.005 0.000 0.236 450 G C 1.384 175.995 174.900 -0.482 0.000 0.991 450 G CA 0.701 45.457 45.100 -0.575 0.000 0.629 450 G HN 0.821 nan 8.290 nan 0.000 0.517 451 N N 1.854 120.132 118.700 -0.702 0.000 2.289 451 N HA -0.073 4.664 4.740 -0.005 0.000 0.184 451 N C 1.624 176.869 175.510 -0.443 0.000 1.016 451 N CA 2.018 54.635 53.050 -0.720 0.000 0.872 451 N CB -0.434 37.386 38.487 -1.111 0.000 0.973 451 N HN 0.493 nan 8.380 nan 0.000 0.433 452 D N 0.782 120.935 120.400 -0.412 0.000 2.221 452 D HA -0.174 4.463 4.640 -0.005 0.000 0.204 452 D C 1.742 177.678 176.300 -0.607 0.000 0.982 452 D CA 0.580 54.217 54.000 -0.606 0.000 0.857 452 D CB -0.261 39.906 40.800 -1.055 0.000 0.934 452 D HN 0.304 nan 8.370 nan 0.000 0.475 453 I N 1.294 121.564 120.570 -0.501 0.000 2.264 453 I HA -0.223 3.944 4.170 -0.005 0.000 0.248 453 I C 2.624 178.469 176.117 -0.452 0.000 1.111 453 I CA 0.576 61.609 61.300 -0.444 0.000 1.382 453 I CB -0.699 37.090 38.000 -0.352 0.000 1.060 453 I HN 0.052 nan 8.210 nan 0.000 0.418 454 I N -0.393 119.856 120.570 -0.534 0.000 2.127 454 I HA -0.306 3.861 4.170 -0.005 0.000 0.241 454 I C 2.301 178.050 176.117 -0.613 0.000 1.075 454 I CA 1.873 62.795 61.300 -0.629 0.000 1.334 454 I CB -0.540 36.718 38.000 -1.237 0.000 1.040 454 I HN 0.244 nan 8.210 nan 0.000 0.405 455 W N 0.453 121.717 121.300 -0.060 0.000 2.825 455 W HA -0.032 4.625 4.660 -0.005 0.000 0.243 455 W C 2.449 178.949 176.519 -0.032 0.000 1.293 455 W CA 0.058 57.399 57.345 -0.007 0.000 1.403 455 W CB -0.304 29.209 29.460 0.088 0.000 1.134 455 W HN 0.237 nan 8.180 nan 0.000 0.666 456 Q N 0.196 119.966 119.800 -0.050 0.000 2.349 456 Q HA -0.074 4.263 4.340 -0.005 0.000 0.209 456 Q C 1.004 176.879 176.000 -0.209 0.000 0.920 456 Q CA 1.265 57.015 55.803 -0.089 0.000 0.901 456 Q CB 0.286 28.927 28.738 -0.161 0.000 1.021 456 Q HN 0.091 nan 8.270 nan 0.000 0.519 457 D N -1.328 118.833 120.400 -0.398 0.000 2.469 457 D HA 0.042 4.679 4.640 -0.005 0.000 0.240 457 D C 0.679 176.675 176.300 -0.508 0.000 1.087 457 D CA 0.383 54.056 54.000 -0.545 0.000 0.876 457 D CB 0.324 40.621 40.800 -0.838 0.000 1.160 457 D HN 0.236 nan 8.370 nan 0.000 0.497 458 Y N 0.387 120.614 120.300 -0.122 0.000 2.576 458 Y HA 0.392 4.940 4.550 -0.005 0.000 0.282 458 Y C 1.164 177.019 175.900 -0.075 0.000 1.139 458 Y CA 0.002 58.035 58.100 -0.113 0.000 1.265 458 Y CB 0.390 38.756 38.460 -0.157 0.000 1.376 458 Y HN -0.245 nan 8.280 nan 0.000 0.511 459 L N -0.629 120.641 121.223 0.078 0.000 2.256 459 L HA 0.660 4.997 4.340 -0.005 0.000 0.261 459 L C -1.032 175.977 176.870 0.232 0.000 1.022 459 L CA -1.323 53.598 54.840 0.135 0.000 0.828 459 L CB 2.139 44.287 42.059 0.149 0.000 1.374 459 L HN -0.408 nan 8.230 nan 0.000 0.436 460 V N 0.311 120.375 119.914 0.249 0.000 2.384 460 V HA 0.780 4.897 4.120 -0.005 0.000 0.287 460 V C 0.267 176.495 176.094 0.223 0.000 1.020 460 V CA -0.206 62.217 62.300 0.204 0.000 0.850 460 V CB 1.117 32.994 31.823 0.089 0.000 0.987 460 V HN 0.885 nan 8.190 nan 0.000 0.436 461 G N 2.151 111.035 108.800 0.139 0.000 2.949 461 G HA2 0.483 4.440 3.960 -0.005 0.000 0.285 461 G HA3 0.483 4.440 3.960 -0.005 0.000 0.285 461 G C 0.827 175.571 174.900 -0.260 0.000 1.395 461 G CA 0.255 45.227 45.100 -0.214 0.000 0.901 461 G HN 0.705 nan 8.290 nan 0.000 0.519 462 S N -1.187 114.297 115.700 -0.360 0.000 2.383 462 S HA -0.065 4.402 4.470 -0.005 0.000 0.229 462 S C 2.277 176.681 174.600 -0.327 0.000 1.030 462 S CA 1.951 59.981 58.200 -0.283 0.000 1.002 462 S CB -0.566 62.478 63.200 -0.260 0.000 0.829 462 S HN 1.202 nan 8.310 nan 0.000 0.467 463 G N 0.682 109.237 108.800 -0.410 0.000 2.650 463 G HA2 0.020 3.977 3.960 -0.005 0.000 0.214 463 G HA3 0.020 3.977 3.960 -0.005 0.000 0.214 463 G C 1.409 176.003 174.900 -0.510 0.000 1.136 463 G CA 0.574 45.364 45.100 -0.516 0.000 0.789 463 G HN 0.564 nan 8.290 nan 0.000 0.536 464 S N 0.252 115.854 115.700 -0.165 0.000 2.400 464 S HA -0.131 4.336 4.470 -0.005 0.000 0.232 464 S C 2.417 176.884 174.600 -0.222 0.000 1.025 464 S CA 1.084 59.245 58.200 -0.066 0.000 0.993 464 S CB -0.138 63.075 63.200 0.021 0.000 0.808 464 S HN 0.220 nan 8.310 nan 0.000 0.478 465 V N 1.682 121.434 119.914 -0.271 0.000 2.720 465 V HA -0.124 3.993 4.120 -0.005 0.000 0.256 465 V C 1.874 177.759 176.094 -0.349 0.000 1.082 465 V CA 1.117 63.261 62.300 -0.261 0.000 1.101 465 V CB -0.652 31.032 31.823 -0.231 0.000 0.693 465 V HN 0.431 nan 8.190 nan 0.000 0.479 466 I N -1.236 118.982 120.570 -0.585 0.000 2.726 466 I HA -0.006 4.161 4.170 -0.005 0.000 0.243 466 I C 2.403 177.846 176.117 -1.124 0.000 1.082 466 I CA 1.195 62.032 61.300 -0.772 0.000 1.447 466 I CB -1.334 36.010 38.000 -1.094 0.000 1.250 466 I HN 0.247 nan 8.210 nan 0.000 0.453 467 Y N 1.709 121.455 120.300 -0.924 0.000 2.315 467 Y HA -0.172 4.375 4.550 -0.005 0.000 0.288 467 Y C 2.176 177.689 175.900 -0.643 0.000 1.154 467 Y CA 1.092 58.579 58.100 -1.021 0.000 1.229 467 Y CB -1.237 36.977 38.460 -0.410 0.000 0.980 467 Y HN 0.381 nan 8.280 nan 0.000 0.540 468 N N -1.324 117.202 118.700 -0.289 0.000 2.831 468 N HA -0.021 4.716 4.740 -0.005 0.000 0.233 468 N C 1.273 176.726 175.510 -0.094 0.000 1.031 468 N CA 0.340 53.323 53.050 -0.112 0.000 1.198 468 N CB -0.127 38.323 38.487 -0.061 0.000 1.595 468 N HN -0.019 nan 8.380 nan 0.000 0.588 469 N N 1.842 120.474 118.700 -0.114 0.000 2.027 469 N HA -0.237 4.500 4.740 -0.005 0.000 0.200 469 N C 1.596 177.094 175.510 -0.020 0.000 1.042 469 N CA 2.015 55.021 53.050 -0.074 0.000 0.871 469 N CB -0.682 37.740 38.487 -0.108 0.000 1.063 469 N HN 0.298 nan 8.380 nan 0.000 0.438 470 A N 0.294 123.096 122.820 -0.031 0.000 1.883 470 A HA -0.123 4.194 4.320 -0.005 0.000 0.217 470 A C 1.925 179.672 177.584 0.271 0.000 1.186 470 A CA 1.327 53.433 52.037 0.116 0.000 0.624 470 A CB -0.889 18.253 19.000 0.235 0.000 0.822 470 A HN 0.238 nan 8.150 nan 0.000 0.444 471 F N -0.061 119.906 119.950 0.029 0.000 2.171 471 F HA -0.088 4.435 4.527 -0.005 0.000 0.300 471 F C 2.186 178.008 175.800 0.038 0.000 1.090 471 F CA 0.299 58.321 58.000 0.036 0.000 1.293 471 F CB -0.993 38.016 39.000 0.016 0.000 1.013 471 F HN 0.150 nan 8.300 nan 0.000 0.486 472 I N -0.263 120.422 120.570 0.192 0.000 2.252 472 I HA -0.250 3.917 4.170 -0.005 0.000 0.245 472 I C 2.593 178.756 176.117 0.077 0.000 1.102 472 I CA 1.134 62.489 61.300 0.091 0.000 1.385 472 I CB -0.709 37.319 38.000 0.047 0.000 1.064 472 I HN 0.025 nan 8.210 nan 0.000 0.414 473 A N 0.616 123.487 122.820 0.086 0.000 1.933 473 A HA -0.251 4.066 4.320 -0.005 0.000 0.218 473 A C 2.214 179.844 177.584 0.076 0.000 1.175 473 A CA 1.400 53.472 52.037 0.058 0.000 0.628 473 A CB -0.888 18.139 19.000 0.045 0.000 0.814 473 A HN 0.432 nan 8.150 nan 0.000 0.444 474 F N 0.991 120.910 119.950 -0.051 0.000 2.102 474 F HA -0.044 4.479 4.527 -0.006 0.000 0.298 474 F C 2.532 178.299 175.800 -0.056 0.000 1.105 474 F CA 1.117 59.062 58.000 -0.091 0.000 1.239 474 F CB -0.577 38.347 39.000 -0.126 0.000 0.991 474 F HN 0.235 nan 8.300 nan 0.000 0.474 475 A N 0.145 122.952 122.820 -0.020 0.000 1.972 475 A HA -0.193 4.124 4.320 -0.005 0.000 0.219 475 A C 2.148 179.660 177.584 -0.120 0.000 1.169 475 A CA 1.880 53.848 52.037 -0.116 0.000 0.635 475 A CB -0.832 18.142 19.000 -0.043 0.000 0.810 475 A HN 0.554 nan 8.150 nan 0.000 0.446 476 N N -0.328 118.328 118.700 -0.073 0.000 2.197 476 N HA -0.062 4.675 4.740 -0.005 0.000 0.184 476 N C 0.189 175.654 175.510 -0.074 0.000 1.030 476 N CA 1.432 54.449 53.050 -0.055 0.000 0.851 476 N CB -0.043 38.432 38.487 -0.021 0.000 1.003 476 N HN 0.435 nan 8.380 nan 0.000 0.430 477 D N 0.609 120.961 120.400 -0.079 0.000 2.469 477 D HA 0.217 4.854 4.640 -0.005 0.000 0.215 477 D C 0.445 176.681 176.300 -0.107 0.000 1.154 477 D CA -0.089 53.869 54.000 -0.070 0.000 0.832 477 D CB 1.112 41.896 40.800 -0.026 0.000 1.008 477 D HN 0.108 nan 8.370 nan 0.000 0.506 478 L N 0.962 122.034 121.223 -0.253 0.000 4.040 478 L HA -0.230 4.107 4.340 -0.005 0.000 0.410 478 L C -0.527 176.322 176.870 -0.035 0.000 1.187 478 L CA 0.646 55.241 54.840 -0.408 0.000 0.956 478 L CB -1.453 40.459 42.059 -0.245 0.000 2.022 478 L HN 0.066 nan 8.230 nan 0.000 0.897 479 D N -0.819 119.610 120.400 0.048 0.000 2.591 479 D HA 0.263 4.900 4.640 -0.005 0.000 0.222 479 D C -1.500 174.755 176.300 -0.074 0.000 1.360 479 D CA -1.288 52.717 54.000 0.009 0.000 0.967 479 D CB 1.719 42.547 40.800 0.046 0.000 1.456 479 D HN -0.201 nan 8.370 nan 0.000 0.588 480 P HA -0.147 nan 4.420 nan 0.000 0.218 480 P C 0.765 178.048 177.300 -0.029 0.000 1.146 480 P CA 0.716 63.707 63.100 -0.181 0.000 0.813 480 P CB 0.448 31.846 31.700 -0.504 0.000 0.778 481 N N 0.077 118.752 118.700 -0.042 0.000 2.453 481 N HA -0.073 4.664 4.740 -0.005 0.000 0.183 481 N C 1.278 176.812 175.510 0.040 0.000 1.041 481 N CA 0.750 53.834 53.050 0.058 0.000 0.900 481 N CB -0.182 38.363 38.487 0.096 0.000 0.961 481 N HN 0.197 nan 8.380 nan 0.000 0.443 482 K N 0.849 121.261 120.400 0.020 0.000 2.589 482 K HA 0.103 4.420 4.320 -0.005 0.000 0.192 482 K C 1.174 177.775 176.600 0.002 0.000 1.029 482 K CA -0.033 56.263 56.287 0.015 0.000 1.031 482 K CB 0.027 32.533 32.500 0.011 0.000 0.821 482 K HN 0.123 nan 8.250 nan 0.000 0.502 483 A N 0.344 123.164 122.820 0.000 0.000 2.275 483 A HA 0.267 4.584 4.320 -0.005 0.000 0.212 483 A C 1.152 178.692 177.584 -0.073 0.000 1.201 483 A CA 0.528 52.549 52.037 -0.026 0.000 0.843 483 A CB -0.186 18.807 19.000 -0.012 0.000 0.873 483 A HN 0.298 nan 8.150 nan 0.000 0.492 484 G N 0.107 108.869 108.800 -0.062 0.000 2.338 484 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.296 484 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.296 484 G C -0.030 174.720 174.900 -0.250 0.000 1.040 484 G CA 0.500 45.523 45.100 -0.128 0.000 1.004 484 G HN 0.500 nan 8.290 nan 0.000 0.509 485 L N -1.966 119.178 121.223 -0.132 0.000 2.421 485 L HA 0.381 4.718 4.340 -0.005 0.000 0.263 485 L C 1.666 178.537 176.870 0.001 0.000 1.122 485 L CA -1.059 53.691 54.840 -0.151 0.000 0.804 485 L CB 0.687 42.722 42.059 -0.040 0.000 1.150 485 L HN 0.275 nan 8.230 nan 0.000 0.457 486 W N -0.064 121.232 121.300 -0.006 0.000 2.467 486 W HA -0.041 4.616 4.660 -0.006 0.000 0.275 486 W C 0.520 177.043 176.519 0.007 0.000 1.239 486 W CA -0.171 57.173 57.345 -0.001 0.000 1.266 486 W CB 0.369 29.823 29.460 -0.011 0.000 1.112 486 W HN 0.434 nan 8.180 nan 0.000 0.576 487 T N 1.152 115.850 114.554 0.240 0.000 2.758 487 T HA 0.064 4.411 4.350 -0.005 0.000 0.285 487 T C -0.203 174.578 174.700 0.135 0.000 0.981 487 T CA -0.653 61.533 62.100 0.144 0.000 0.965 487 T CB 0.901 69.810 68.868 0.068 0.000 0.927 487 T HN -0.048 nan 8.240 nan 0.000 0.448 488 N N 2.277 121.068 118.700 0.152 0.000 2.518 488 N HA 0.004 4.741 4.740 -0.005 0.000 0.266 488 N C -0.849 174.808 175.510 0.246 0.000 1.196 488 N CA -0.270 52.895 53.050 0.192 0.000 0.947 488 N CB 0.609 39.200 38.487 0.174 0.000 1.098 488 N HN 0.535 nan 8.380 nan 0.000 0.450 489 W N 6.831 128.196 121.300 0.107 0.000 2.311 489 W HA 0.395 5.052 4.660 -0.006 0.000 0.317 489 W C -2.254 174.406 176.519 0.235 0.000 1.065 489 W CA -2.392 55.043 57.345 0.151 0.000 1.364 489 W CB 0.313 29.846 29.460 0.121 0.000 1.233 489 W HN 0.439 nan 8.180 nan 0.000 0.409 490 P HA 0.085 nan 4.420 nan 0.000 0.274 490 P C 0.135 177.661 177.300 0.376 0.000 1.231 490 P CA 0.120 63.444 63.100 0.373 0.000 0.790 490 P CB 1.310 33.150 31.700 0.233 0.000 0.951 491 T N -0.307 114.329 114.554 0.136 0.000 2.899 491 T HA 0.230 4.577 4.350 -0.005 0.000 0.295 491 T C -0.547 174.159 174.700 0.011 0.000 1.033 491 T CA -0.263 61.762 62.100 -0.125 0.000 1.084 491 T CB 0.253 68.989 68.868 -0.220 0.000 0.979 491 T HN 0.329 nan 8.240 nan 0.000 0.532 492 Y N 1.486 121.700 120.300 -0.145 0.000 2.331 492 Y HA 0.451 4.998 4.550 -0.004 0.000 0.338 492 Y C 1.249 177.096 175.900 -0.090 0.000 0.992 492 Y CA -0.534 57.533 58.100 -0.055 0.000 1.121 492 Y CB 1.759 40.222 38.460 0.005 0.000 1.184 492 Y HN 0.992 nan 8.280 nan 0.000 0.469 493 T N -0.459 114.071 114.554 -0.041 0.000 3.085 493 T HA 0.335 4.682 4.350 -0.005 0.000 0.241 493 T C 0.218 174.926 174.700 0.013 0.000 0.988 493 T CA 0.567 62.665 62.100 -0.003 0.000 1.117 493 T CB -0.208 68.607 68.868 -0.087 0.000 0.978 493 T HN 0.614 nan 8.240 nan 0.000 0.454 494 S N 0.494 116.053 115.700 -0.235 0.000 2.611 494 S HA 0.445 4.912 4.470 -0.005 0.000 0.268 494 S C 0.688 175.065 174.600 -0.371 0.000 1.156 494 S CA 0.028 58.147 58.200 -0.135 0.000 0.817 494 S CB 1.099 64.217 63.200 -0.137 0.000 1.122 494 S HN 0.488 nan 8.310 nan 0.000 0.466 495 S N 0.461 116.055 115.700 -0.177 0.000 2.555 495 S HA 0.030 4.497 4.470 -0.005 0.000 0.230 495 S C 1.143 175.605 174.600 -0.230 0.000 0.978 495 S CA 0.794 58.864 58.200 -0.217 0.000 0.934 495 S CB -0.787 62.283 63.200 -0.218 0.000 0.766 495 S HN 1.509 nan 8.310 nan 0.000 0.533 496 S N 0.559 116.135 115.700 -0.207 0.000 2.663 496 S HA 0.213 4.680 4.470 -0.005 0.000 0.243 496 S C 0.336 174.843 174.600 -0.155 0.000 1.009 496 S CA -0.890 57.213 58.200 -0.162 0.000 0.988 496 S CB -0.398 62.723 63.200 -0.132 0.000 0.896 496 S HN 0.763 nan 8.310 nan 0.000 0.502 497 Q N 1.138 120.817 119.800 -0.202 0.000 2.443 497 Q HA 0.432 4.769 4.340 -0.005 0.000 0.232 497 Q C -0.118 175.800 176.000 -0.137 0.000 1.026 497 Q CA -0.421 55.275 55.803 -0.178 0.000 0.924 497 Q CB 0.460 29.054 28.738 -0.240 0.000 1.256 497 Q HN 0.153 nan 8.270 nan 0.000 0.519 498 S N 0.750 116.390 115.700 -0.100 0.000 2.531 498 S HA 0.515 4.982 4.470 -0.005 0.000 0.279 498 S C 0.270 174.833 174.600 -0.063 0.000 1.305 498 S CA 0.693 58.851 58.200 -0.070 0.000 1.058 498 S CB -0.670 62.500 63.200 -0.050 0.000 0.899 498 S HN 1.159 nan 8.310 nan 0.000 0.493 499 G N 4.641 113.412 108.800 -0.048 0.000 2.796 499 G HA2 -0.219 3.738 3.960 -0.005 0.000 0.571 499 G HA3 -0.219 3.738 3.960 -0.005 0.000 0.571 499 G C -0.573 174.307 174.900 -0.033 0.000 1.370 499 G CA -0.523 44.560 45.100 -0.028 0.000 0.856 499 G HN 0.921 nan 8.290 nan 0.000 0.538 500 N N 1.187 119.886 118.700 -0.002 0.000 2.454 500 N HA 0.243 4.980 4.740 -0.005 0.000 0.260 500 N C 0.929 176.446 175.510 0.013 0.000 1.218 500 N CA 0.507 53.563 53.050 0.011 0.000 0.904 500 N CB 0.302 38.809 38.487 0.034 0.000 1.065 500 N HN 0.723 nan 8.380 nan 0.000 0.462 501 N N 2.494 121.198 118.700 0.008 0.000 2.170 501 N HA 0.132 4.869 4.740 -0.005 0.000 0.222 501 N C -0.947 174.704 175.510 0.236 0.000 1.218 501 N CA 0.028 53.099 53.050 0.034 0.000 0.889 501 N CB 0.568 38.889 38.487 -0.276 0.000 1.083 501 N HN 0.323 nan 8.380 nan 0.000 0.520 502 L N 0.794 122.122 121.223 0.174 0.000 2.385 502 L HA 0.513 4.850 4.340 -0.005 0.000 0.273 502 L C -0.703 176.140 176.870 -0.045 0.000 0.990 502 L CA -1.082 53.865 54.840 0.179 0.000 0.821 502 L CB 2.136 44.297 42.059 0.170 0.000 1.279 502 L HN -0.006 nan 8.230 nan 0.000 0.412 503 M N 3.499 122.961 119.600 -0.228 0.000 2.162 503 M HA 0.317 4.793 4.480 -0.005 0.000 0.356 503 M C -0.795 175.237 176.300 -0.446 0.000 1.303 503 M CA 0.557 55.471 55.300 -0.644 0.000 1.116 503 M CB 0.602 32.167 32.600 -1.726 0.000 1.632 503 M HN 0.465 nan 8.290 nan 0.000 0.469 504 Q N 4.571 124.041 119.800 -0.549 0.000 2.387 504 Q HA 0.727 5.064 4.340 -0.005 0.000 0.273 504 Q C -1.352 174.337 176.000 -0.517 0.000 1.089 504 Q CA -0.741 54.715 55.803 -0.579 0.000 0.824 504 Q CB 2.557 30.754 28.738 -0.903 0.000 1.367 504 Q HN 0.766 nan 8.270 nan 0.000 0.443 505 I N 1.818 122.239 120.570 -0.249 0.000 2.465 505 I HA 0.375 4.542 4.170 -0.005 0.000 0.291 505 I C -0.499 175.664 176.117 0.076 0.000 1.014 505 I CA -0.824 60.410 61.300 -0.109 0.000 1.093 505 I CB 1.627 39.502 38.000 -0.209 0.000 1.267 505 I HN 0.696 nan 8.210 nan 0.000 0.431 506 N N 2.940 121.711 118.700 0.118 0.000 2.906 506 N HA 0.427 5.164 4.740 -0.005 0.000 0.327 506 N C 0.949 176.425 175.510 -0.057 0.000 1.344 506 N CA -0.618 52.473 53.050 0.069 0.000 0.823 506 N CB 0.479 38.989 38.487 0.039 0.000 1.351 506 N HN 0.511 nan 8.380 nan 0.000 0.604 507 G N -1.138 107.617 108.800 -0.076 0.000 2.471 507 G HA2 -0.059 3.898 3.960 -0.005 0.000 0.219 507 G HA3 -0.059 3.898 3.960 -0.005 0.000 0.219 507 G C 0.627 175.447 174.900 -0.134 0.000 1.125 507 G CA 0.697 45.722 45.100 -0.125 0.000 0.775 507 G HN 0.352 nan 8.290 nan 0.000 0.548 508 L N -0.935 120.229 121.223 -0.098 0.000 2.433 508 L HA 0.378 4.715 4.340 -0.005 0.000 0.200 508 L C 1.532 178.357 176.870 -0.077 0.000 1.059 508 L CA 1.498 56.286 54.840 -0.085 0.000 0.835 508 L CB -1.093 40.928 42.059 -0.064 0.000 1.076 508 L HN 0.273 nan 8.230 nan 0.000 0.481 509 G N -0.702 108.068 108.800 -0.050 0.000 2.896 509 G HA2 0.579 4.536 3.960 -0.005 0.000 0.247 509 G HA3 0.579 4.536 3.960 -0.005 0.000 0.247 509 G C -1.363 173.537 174.900 0.001 0.000 1.187 509 G CA -0.469 44.612 45.100 -0.033 0.000 0.837 509 G HN -0.060 nan 8.290 nan 0.000 0.559 510 L N 0.267 121.506 121.223 0.027 0.000 2.333 510 L HA 0.813 5.150 4.340 -0.005 0.000 0.269 510 L C -0.543 176.429 176.870 0.171 0.000 1.010 510 L CA -1.028 53.826 54.840 0.025 0.000 0.818 510 L CB 2.044 44.049 42.059 -0.090 0.000 1.306 510 L HN 0.816 nan 8.230 nan 0.000 0.430 511 Y N -0.868 119.377 120.300 -0.092 0.000 2.788 511 Y HA 0.727 5.274 4.550 -0.005 0.000 0.335 511 Y C -0.839 175.021 175.900 -0.067 0.000 1.287 511 Y CA -1.250 56.816 58.100 -0.058 0.000 1.068 511 Y CB 1.058 39.493 38.460 -0.042 0.000 1.340 511 Y HN 0.585 nan 8.280 nan 0.000 0.449 512 T N -1.076 113.425 114.554 -0.087 0.000 2.916 512 T HA 0.945 5.292 4.350 -0.005 0.000 0.292 512 T C -0.223 174.439 174.700 -0.063 0.000 1.064 512 T CA -0.219 61.775 62.100 -0.177 0.000 1.011 512 T CB 1.761 70.602 68.868 -0.045 0.000 1.152 512 T HN 1.640 nan 8.240 nan 0.000 0.510 513 G N 0.362 109.126 108.800 -0.060 0.000 2.911 513 G HA2 0.672 4.629 3.960 -0.005 0.000 0.299 513 G HA3 0.672 4.629 3.960 -0.005 0.000 0.299 513 G C -1.764 173.173 174.900 0.063 0.000 1.283 513 G CA -1.128 43.997 45.100 0.041 0.000 0.805 513 G HN 0.801 nan 8.290 nan 0.000 0.548 514 K N -0.035 120.425 120.400 0.099 0.000 2.259 514 K HA 0.350 4.667 4.320 -0.005 0.000 0.252 514 K C -1.387 175.293 176.600 0.134 0.000 0.936 514 K CA -0.698 55.635 56.287 0.076 0.000 0.810 514 K CB 2.578 35.097 32.500 0.032 0.000 1.143 514 K HN 0.374 nan 8.250 nan 0.000 0.427 515 D N 2.397 122.828 120.400 0.051 0.000 2.896 515 D HA 0.015 4.652 4.640 -0.005 0.000 0.240 515 D C -0.215 175.886 176.300 -0.332 0.000 1.193 515 D CA -0.060 53.894 54.000 -0.078 0.000 0.983 515 D CB -0.224 40.649 40.800 0.121 0.000 1.074 515 D HN 0.490 nan 8.370 nan 0.000 0.496 516 N N 0.883 119.418 118.700 -0.275 0.000 2.299 516 N HA 0.069 4.806 4.740 -0.005 0.000 0.246 516 N C -0.502 174.891 175.510 -0.196 0.000 1.254 516 N CA -0.618 52.282 53.050 -0.251 0.000 0.879 516 N CB -0.897 37.522 38.487 -0.113 0.000 1.214 516 N HN 0.088 nan 8.380 nan 0.000 0.510 517 F N -0.000 119.920 119.950 -0.049 0.000 2.370 517 F HA 0.580 5.105 4.527 -0.004 0.000 0.324 517 F C 1.142 176.897 175.800 -0.074 0.000 1.116 517 F CA -1.219 56.737 58.000 -0.073 0.000 1.123 517 F CB 0.656 39.589 39.000 -0.111 0.000 1.238 517 F HN -0.113 nan 8.300 nan 0.000 0.536 518 R N -0.292 120.275 120.500 0.112 0.000 3.301 518 R HA -0.146 4.191 4.340 -0.005 0.000 0.249 518 R C -2.083 174.209 176.300 -0.014 0.000 0.964 518 R CA 0.475 56.588 56.100 0.023 0.000 0.653 518 R CB -1.803 28.534 30.300 0.062 0.000 1.043 518 R HN 0.638 nan 8.270 nan 0.000 0.454 519 P HA -0.175 nan 4.420 nan 0.000 0.217 519 P C 0.597 177.928 177.300 0.053 0.000 1.150 519 P CA 1.200 64.292 63.100 -0.012 0.000 0.832 519 P CB 0.134 31.806 31.700 -0.046 0.000 0.787 520 D N 0.045 120.439 120.400 -0.009 0.000 2.224 520 D HA -0.036 4.601 4.640 -0.005 0.000 0.205 520 D C 2.111 178.363 176.300 -0.080 0.000 0.965 520 D CA 1.187 55.171 54.000 -0.027 0.000 0.852 520 D CB -0.463 40.305 40.800 -0.053 0.000 0.947 520 D HN 0.162 nan 8.370 nan 0.000 0.494 521 A N 0.253 122.980 122.820 -0.154 0.000 1.897 521 A HA -0.185 4.132 4.320 -0.005 0.000 0.215 521 A C 2.134 179.657 177.584 -0.103 0.000 1.181 521 A CA 0.898 52.766 52.037 -0.281 0.000 0.620 521 A CB -0.928 17.778 19.000 -0.490 0.000 0.821 521 A HN 0.293 nan 8.150 nan 0.000 0.443 522 Y N 2.010 122.265 120.300 -0.075 0.000 2.097 522 Y HA -0.295 4.252 4.550 -0.005 0.000 0.282 522 Y C 2.933 178.870 175.900 0.062 0.000 1.152 522 Y CA 2.546 60.682 58.100 0.060 0.000 1.136 522 Y CB -0.305 38.241 38.460 0.145 0.000 0.975 522 Y HN 0.433 nan 8.280 nan 0.000 0.498 523 S N 0.239 116.038 115.700 0.164 0.000 2.383 523 S HA -0.159 4.308 4.470 -0.005 0.000 0.227 523 S C 2.192 176.765 174.600 -0.045 0.000 1.026 523 S CA 0.843 59.093 58.200 0.084 0.000 0.981 523 S CB -1.086 62.194 63.200 0.135 0.000 0.818 523 S HN 0.531 nan 8.310 nan 0.000 0.472 524 A N 1.169 123.933 122.820 -0.094 0.000 1.972 524 A HA 0.149 4.466 4.320 -0.005 0.000 0.219 524 A C 2.177 179.632 177.584 -0.216 0.000 1.169 524 A CA 1.276 53.246 52.037 -0.112 0.000 0.635 524 A CB -0.619 18.307 19.000 -0.124 0.000 0.810 524 A HN 0.468 nan 8.150 nan 0.000 0.446 525 L N -2.366 118.559 121.223 -0.497 0.000 2.202 525 L HA 0.213 4.550 4.340 -0.005 0.000 0.205 525 L C 0.970 177.378 176.870 -0.771 0.000 1.083 525 L CA 1.537 55.825 54.840 -0.920 0.000 0.790 525 L CB -0.415 40.805 42.059 -1.399 0.000 0.942 525 L HN 0.397 nan 8.230 nan 0.000 0.452 526 F N -2.293 117.529 119.950 -0.214 0.000 2.654 526 F HA 0.263 4.787 4.527 -0.005 0.000 0.303 526 F C 2.116 177.876 175.800 -0.066 0.000 1.099 526 F CA -0.207 57.669 58.000 -0.208 0.000 1.270 526 F CB -0.944 37.902 39.000 -0.257 0.000 1.024 526 F HN -0.170 nan 8.300 nan 0.000 0.548 527 S N 0.016 115.757 115.700 0.069 0.000 2.419 527 S HA -0.170 4.297 4.470 -0.005 0.000 0.233 527 S C 0.970 175.591 174.600 0.033 0.000 1.016 527 S CA 1.131 59.374 58.200 0.072 0.000 0.974 527 S CB -0.269 62.952 63.200 0.034 0.000 0.786 527 S HN 0.487 nan 8.310 nan 0.000 0.492 528 N N -0.202 118.477 118.700 -0.033 0.000 2.839 528 N HA 0.155 4.892 4.740 -0.005 0.000 0.230 528 N C -2.913 172.436 175.510 -0.268 0.000 1.388 528 N CA -1.189 51.776 53.050 -0.141 0.000 0.747 528 N CB 1.193 39.571 38.487 -0.181 0.000 1.411 528 N HN -0.141 nan 8.380 nan 0.000 0.556 529 P HA -0.131 nan 4.420 nan 0.000 0.217 529 P C -1.620 175.103 177.300 -0.962 0.000 1.158 529 P CA 1.568 64.348 63.100 -0.534 0.000 0.887 529 P CB -0.464 30.718 31.700 -0.863 0.000 0.792 530 P HA -0.122 nan 4.420 nan 0.000 0.218 530 P C 1.431 178.149 177.300 -0.969 0.000 1.146 530 P CA 1.645 63.683 63.100 -1.771 0.000 0.813 530 P CB -0.581 30.521 31.700 -0.997 0.000 0.778 531 S N -1.745 113.518 115.700 -0.729 0.000 2.442 531 S HA -0.076 4.391 4.470 -0.005 0.000 0.236 531 S C 0.783 174.873 174.600 -0.850 0.000 1.007 531 S CA 1.068 58.828 58.200 -0.733 0.000 0.965 531 S CB -0.739 61.908 63.200 -0.921 0.000 0.773 531 S HN 0.173 nan 8.310 nan 0.000 0.504 532 F N 0.311 120.065 119.950 -0.327 0.000 2.791 532 F HA 0.441 4.964 4.527 -0.005 0.000 0.308 532 F C -0.013 175.854 175.800 0.113 0.000 1.138 532 F CA -1.113 56.694 58.000 -0.322 0.000 1.294 532 F CB 0.049 38.616 39.000 -0.720 0.000 0.975 532 F HN -0.011 nan 8.300 nan 0.000 0.512 533 F N 0.579 120.563 119.950 0.057 0.000 2.378 533 F HA 0.527 5.051 4.527 -0.005 0.000 0.319 533 F C 0.716 176.621 175.800 0.174 0.000 1.155 533 F CA -1.764 56.288 58.000 0.086 0.000 1.157 533 F CB 0.768 39.777 39.000 0.016 0.000 1.252 533 F HN -0.203 nan 8.300 nan 0.000 0.550 534 V N 0.000 120.064 119.914 0.251 0.000 2.409 534 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 534 V CA 0.000 62.370 62.300 0.117 0.000 1.235 534 V CB 0.000 31.831 31.823 0.014 0.000 1.184 534 V HN 0.000 nan 8.190 nan 0.000 0.556