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 2ay7_1_A DATA FIRST_RESID 5 DATA SEQUENCE MLGNLKPQAP DKILALMGEF RADPRQGKID LGVGVYKDAT GHTPIMRAVH DATA SEQUENCE AAEQRMLETE XTTKTYAGLS GEPEFQKAMG ELILGDGXXX LKSETTATLA DATA SEQUENCE TVGGTGALRQ ALELARMANP DLXXRXXXVF VSDPTWPNHV SIMNFMGLXP DATA SEQUENCE VQTYRYFDAE TRGVDFEGMK ADLAAAKKGD MVLLHGCCHN PTGANLTLDQ DATA SEQUENCE WAEIASILEK TGALPLIDLA YQGFGDGXLE EDAAGTRLIA SRIPEVLIAA DATA SEQUENCE SCSKNFGIYR ERTGCLLALC ADAATRELAQ GAMAFLNRQT YSFPPFHGAK DATA SEQUENCE IVSTVLTTPE LRADWMAELE AVRSGMLRLR EQLAGELRDL SGSDRFGFVA DATA SEQUENCE EHRGMFSRLG ATPEQVKRIK EEFGIYMVGD SRINIAGLND NTIPILARAI DATA SEQUENCE IEVGV 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.305 176.300 0.008 0.000 1.140 5 M CA 0.000 55.304 55.300 0.007 0.000 0.988 5 M CB 0.000 32.604 32.600 0.007 0.000 1.302 6 L N 1.035 122.264 121.223 0.008 0.000 2.447 6 L HA -0.021 4.319 4.340 -0.000 0.000 0.225 6 L C 2.032 178.907 176.870 0.009 0.000 1.148 6 L CA 1.333 56.178 54.840 0.010 0.000 0.808 6 L CB -0.922 41.142 42.059 0.009 0.000 0.928 6 L HN 0.623 nan 8.230 nan 0.000 0.448 7 G N -0.143 108.662 108.800 0.007 0.000 2.598 7 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.215 7 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.215 7 G C 1.158 176.062 174.900 0.007 0.000 1.131 7 G CA 0.122 45.225 45.100 0.007 0.000 0.785 7 G HN 0.369 nan 8.290 nan 0.000 0.539 8 N N 0.087 118.792 118.700 0.008 0.000 2.383 8 N HA 0.100 4.840 4.740 -0.000 0.000 0.192 8 N C 0.117 175.634 175.510 0.011 0.000 1.141 8 N CA -0.159 52.896 53.050 0.009 0.000 0.851 8 N CB 0.430 38.922 38.487 0.008 0.000 0.976 8 N HN 0.145 nan 8.380 nan 0.000 0.465 9 L N 1.258 122.488 121.223 0.012 0.000 2.439 9 L HA 0.111 4.451 4.340 -0.000 0.000 0.269 9 L C 0.545 177.424 176.870 0.014 0.000 1.179 9 L CA 0.131 54.980 54.840 0.015 0.000 0.828 9 L CB 0.421 42.489 42.059 0.015 0.000 1.106 9 L HN -0.102 nan 8.230 nan 0.000 0.467 10 K N 4.249 124.660 120.400 0.018 0.000 2.205 10 K HA 0.340 4.660 4.320 -0.000 0.000 0.279 10 K C -2.191 174.417 176.600 0.014 0.000 1.027 10 K CA -1.477 54.820 56.287 0.017 0.000 0.932 10 K CB 0.382 32.895 32.500 0.022 0.000 1.032 10 K HN 0.387 nan 8.250 nan 0.000 0.466 11 P HA 0.015 nan 4.420 nan 0.000 0.270 11 P C -1.023 176.279 177.300 0.004 0.000 1.242 11 P CA -0.099 63.004 63.100 0.005 0.000 0.768 11 P CB 0.610 32.312 31.700 0.004 0.000 0.820 12 Q N 2.034 121.834 119.800 0.000 0.000 2.257 12 Q HA 0.514 4.854 4.340 -0.000 0.000 0.255 12 Q C 0.102 176.094 176.000 -0.013 0.000 0.920 12 Q CA -0.528 55.272 55.803 -0.006 0.000 0.927 12 Q CB 1.782 30.513 28.738 -0.012 0.000 1.229 12 Q HN 0.474 nan 8.270 nan 0.000 0.433 13 A N 4.469 127.279 122.820 -0.017 0.000 2.445 13 A HA 0.460 4.780 4.320 -0.000 0.000 0.242 13 A C -1.704 175.863 177.584 -0.029 0.000 1.075 13 A CA -0.726 51.299 52.037 -0.020 0.000 0.777 13 A CB -0.577 18.410 19.000 -0.022 0.000 1.013 13 A HN 0.497 nan 8.150 nan 0.000 0.493 14 P HA 0.112 nan 4.420 nan 0.000 0.275 14 P C 0.354 177.630 177.300 -0.040 0.000 1.270 14 P CA -0.190 62.893 63.100 -0.028 0.000 0.791 14 P CB 0.414 32.104 31.700 -0.018 0.000 1.089 15 D N 0.080 120.455 120.400 -0.042 0.000 2.363 15 D HA -0.118 4.522 4.640 -0.000 0.000 0.220 15 D C 0.944 177.213 176.300 -0.052 0.000 0.994 15 D CA 0.355 54.321 54.000 -0.056 0.000 0.890 15 D CB 0.055 40.824 40.800 -0.051 0.000 0.906 15 D HN 0.257 nan 8.370 nan 0.000 0.530 16 K N 0.021 120.401 120.400 -0.034 0.000 3.658 16 K HA -0.287 4.033 4.320 -0.000 0.000 0.372 16 K C 1.355 177.947 176.600 -0.013 0.000 0.598 16 K CA 1.677 57.950 56.287 -0.023 0.000 1.635 16 K CB -1.929 30.550 32.500 -0.034 0.000 1.178 16 K HN 0.340 nan 8.250 nan 0.000 0.470 17 I N 1.734 122.292 120.570 -0.021 0.000 2.264 17 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 17 I C 2.194 178.309 176.117 -0.003 0.000 1.111 17 I CA 1.575 62.869 61.300 -0.011 0.000 1.382 17 I CB -0.629 37.364 38.000 -0.011 0.000 1.060 17 I HN 0.357 nan 8.210 nan 0.000 0.418 18 L N 0.753 121.974 121.223 -0.003 0.000 2.056 18 L HA -0.029 4.311 4.340 -0.000 0.000 0.207 18 L C 2.612 179.491 176.870 0.015 0.000 1.078 18 L CA 2.253 57.095 54.840 0.004 0.000 0.749 18 L CB -2.311 39.748 42.059 0.000 0.000 0.901 18 L HN 0.146 nan 8.230 nan 0.000 0.433 19 A N 0.599 123.429 122.820 0.016 0.000 1.972 19 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 19 A C 2.408 180.023 177.584 0.052 0.000 1.169 19 A CA 1.585 53.640 52.037 0.030 0.000 0.635 19 A CB -0.703 18.311 19.000 0.024 0.000 0.810 19 A HN 0.497 nan 8.150 nan 0.000 0.446 20 L N -0.745 120.506 121.223 0.048 0.000 1.994 20 L HA -0.101 4.238 4.340 -0.000 0.000 0.208 20 L C 2.365 179.278 176.870 0.071 0.000 1.071 20 L CA 2.342 57.227 54.840 0.075 0.000 0.745 20 L CB -0.863 41.224 42.059 0.047 0.000 0.892 20 L HN 0.460 nan 8.230 nan 0.000 0.431 21 M N -0.683 118.935 119.600 0.031 0.000 2.374 21 M HA -0.108 4.372 4.480 -0.000 0.000 0.264 21 M C 1.984 178.330 176.300 0.077 0.000 1.067 21 M CA 1.192 56.516 55.300 0.039 0.000 1.103 21 M CB -0.579 32.025 32.600 0.008 0.000 1.402 21 M HN 0.394 nan 8.290 nan 0.000 0.444 22 G N 0.084 108.918 108.800 0.057 0.000 2.433 22 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.216 22 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.216 22 G C 1.309 176.240 174.900 0.052 0.000 1.186 22 G CA 0.941 46.069 45.100 0.047 0.000 0.779 22 G HN 0.529 nan 8.290 nan 0.000 0.543 23 E N -0.656 119.595 120.200 0.084 0.000 2.106 23 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 23 E C 2.066 178.683 176.600 0.028 0.000 0.984 23 E CA 0.463 56.928 56.400 0.108 0.000 0.806 23 E CB -0.232 29.598 29.700 0.217 0.000 0.750 23 E HN 0.371 nan 8.360 nan 0.000 0.458 24 F N 1.730 121.525 119.950 -0.258 0.000 2.069 24 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 24 F C 2.300 177.921 175.800 -0.297 0.000 1.113 24 F CA 1.784 59.425 58.000 -0.598 0.000 1.214 24 F CB -0.114 38.528 39.000 -0.597 0.000 0.978 24 F HN -0.117 nan 8.300 nan 0.000 0.474 25 R N 0.079 120.515 120.500 -0.106 0.000 2.105 25 R HA -0.128 4.212 4.340 -0.000 0.000 0.239 25 R C 2.338 178.540 176.300 -0.164 0.000 1.135 25 R CA 1.193 57.210 56.100 -0.139 0.000 0.967 25 R CB -0.850 29.446 30.300 -0.006 0.000 0.861 25 R HN 0.396 nan 8.270 nan 0.000 0.442 26 A N 1.081 123.837 122.820 -0.106 0.000 2.121 26 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 26 A C 0.591 178.119 177.584 -0.094 0.000 1.154 26 A CA 0.450 52.444 52.037 -0.071 0.000 0.679 26 A CB -0.224 18.764 19.000 -0.020 0.000 0.795 26 A HN 0.127 nan 8.150 nan 0.000 0.458 27 D N 0.463 120.761 120.400 -0.170 0.000 2.382 27 D HA 0.113 4.753 4.640 -0.000 0.000 0.259 27 D C -1.376 174.830 176.300 -0.157 0.000 1.224 27 D CA -1.661 52.251 54.000 -0.147 0.000 0.894 27 D CB 1.083 41.754 40.800 -0.214 0.000 1.127 27 D HN 0.188 nan 8.370 nan 0.000 0.487 28 P HA -0.015 nan 4.420 nan 0.000 0.245 28 P C 0.069 177.328 177.300 -0.069 0.000 1.212 28 P CA 0.079 63.135 63.100 -0.074 0.000 0.774 28 P CB 0.407 32.081 31.700 -0.045 0.000 0.999 29 R N 0.896 121.355 120.500 -0.069 0.000 2.370 29 R HA 0.111 4.451 4.340 -0.000 0.000 0.309 29 R C 1.561 177.823 176.300 -0.062 0.000 1.059 29 R CA 0.123 56.195 56.100 -0.047 0.000 0.981 29 R CB 0.287 30.580 30.300 -0.012 0.000 0.972 29 R HN 0.209 nan 8.270 nan 0.000 0.437 30 Q N 1.353 121.129 119.800 -0.039 0.000 2.170 30 Q HA -0.095 4.245 4.340 -0.000 0.000 0.203 30 Q C 1.428 177.420 176.000 -0.014 0.000 0.976 30 Q CA 1.444 57.227 55.803 -0.033 0.000 0.858 30 Q CB 0.191 28.917 28.738 -0.020 0.000 0.907 30 Q HN 0.809 nan 8.270 nan 0.000 0.433 31 G N 1.600 110.404 108.800 0.006 0.000 3.609 31 G HA2 0.071 4.031 3.960 -0.000 0.000 0.280 31 G HA3 0.071 4.031 3.960 -0.000 0.000 0.280 31 G C -0.275 174.670 174.900 0.075 0.000 1.155 31 G CA -0.528 44.594 45.100 0.038 0.000 0.876 31 G HN 0.186 nan 8.290 nan 0.000 0.535 32 K N 0.123 120.557 120.400 0.058 0.000 2.319 32 K HA 0.461 4.781 4.320 -0.000 0.000 0.265 32 K C -0.646 176.119 176.600 0.275 0.000 1.000 32 K CA -0.053 56.321 56.287 0.144 0.000 0.943 32 K CB 1.260 33.725 32.500 -0.057 0.000 0.950 32 K HN 0.024 nan 8.250 nan 0.000 0.485 33 I N 0.954 121.768 120.570 0.408 0.000 2.689 33 I HA 0.147 4.317 4.170 -0.000 0.000 0.299 33 I C -1.084 175.242 176.117 0.347 0.000 1.059 33 I CA -0.989 60.507 61.300 0.327 0.000 1.055 33 I CB 2.159 40.275 38.000 0.193 0.000 1.243 33 I HN 0.712 nan 8.210 nan 0.000 0.425 34 D N 5.481 125.896 120.400 0.024 0.000 2.461 34 D HA 0.316 4.956 4.640 -0.000 0.000 0.240 34 D C -0.236 175.994 176.300 -0.116 0.000 1.094 34 D CA -0.275 53.550 54.000 -0.292 0.000 0.868 34 D CB 1.318 41.553 40.800 -0.942 0.000 1.062 34 D HN 0.188 nan 8.370 nan 0.000 0.530 35 L N 2.929 124.152 121.223 -0.000 0.000 2.700 35 L HA 0.395 4.735 4.340 -0.000 0.000 0.234 35 L C 1.987 178.896 176.870 0.064 0.000 1.156 35 L CA 0.239 55.100 54.840 0.036 0.000 0.946 35 L CB 0.440 42.541 42.059 0.069 0.000 1.216 35 L HN 0.561 nan 8.230 nan 0.000 0.493 36 G N -0.843 107.971 108.800 0.023 0.000 2.939 36 G HA2 0.133 4.093 3.960 -0.000 0.000 0.210 36 G HA3 0.133 4.093 3.960 -0.000 0.000 0.210 36 G C 0.599 175.534 174.900 0.058 0.000 1.160 36 G CA 0.364 45.492 45.100 0.048 0.000 0.770 36 G HN 0.171 nan 8.290 nan 0.000 0.543 37 V N -1.088 118.838 119.914 0.020 0.000 2.788 37 V HA 0.505 4.625 4.120 -0.000 0.000 0.307 37 V C 1.337 177.549 176.094 0.198 0.000 1.069 37 V CA 0.433 62.754 62.300 0.035 0.000 1.173 37 V CB 1.078 32.878 31.823 -0.038 0.000 0.925 37 V HN 0.054 nan 8.190 nan 0.000 0.492 38 G N 2.564 111.490 108.800 0.210 0.000 3.126 38 G HA2 0.403 4.363 3.960 -0.000 0.000 0.224 38 G HA3 0.403 4.363 3.960 -0.000 0.000 0.224 38 G C 0.340 175.451 174.900 0.351 0.000 1.142 38 G CA 0.600 45.963 45.100 0.438 0.000 0.759 38 G HN 1.299 nan 8.290 nan 0.000 0.550 39 V N -2.996 117.000 119.914 0.136 0.000 3.096 39 V HA 0.727 4.847 4.120 -0.000 0.000 0.319 39 V C -0.263 175.891 176.094 0.099 0.000 1.103 39 V CA -2.049 60.299 62.300 0.080 0.000 1.016 39 V CB 1.469 33.125 31.823 -0.278 0.000 1.090 39 V HN 0.128 nan 8.190 nan 0.000 0.449 40 Y N 1.691 122.068 120.300 0.129 0.000 2.346 40 Y HA 0.565 5.115 4.550 -0.000 0.000 0.330 40 Y C 0.171 176.126 175.900 0.092 0.000 1.178 40 Y CA -0.069 58.110 58.100 0.132 0.000 1.331 40 Y CB 0.753 39.385 38.460 0.287 0.000 1.253 40 Y HN 0.734 nan 8.280 nan 0.000 0.529 41 K N 5.227 125.043 120.400 -0.974 0.000 2.468 41 K HA 0.204 4.524 4.320 -0.000 0.000 0.252 41 K C -1.133 174.910 176.600 -0.929 0.000 0.932 41 K CA -0.999 54.876 56.287 -0.687 0.000 0.794 41 K CB 1.789 34.086 32.500 -0.338 0.000 1.241 41 K HN 0.788 nan 8.250 nan 0.000 0.428 42 D N 0.978 121.123 120.400 -0.425 0.000 2.440 42 D HA 0.117 4.757 4.640 -0.000 0.000 0.269 42 D C 1.022 177.257 176.300 -0.108 0.000 1.249 42 D CA -0.374 53.537 54.000 -0.149 0.000 1.055 42 D CB 0.222 41.077 40.800 0.091 0.000 1.104 42 D HN 0.416 nan 8.370 nan 0.000 0.561 43 A N -0.814 121.995 122.820 -0.019 0.000 1.978 43 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 43 A C 1.937 179.491 177.584 -0.050 0.000 1.170 43 A CA 2.461 54.483 52.037 -0.024 0.000 0.636 43 A CB -1.316 17.689 19.000 0.009 0.000 0.810 43 A HN 0.741 nan 8.150 nan 0.000 0.448 44 T N -4.073 110.452 114.554 -0.048 0.000 3.144 44 T HA 0.412 4.762 4.350 -0.000 0.000 0.249 44 T C 1.101 175.601 174.700 -0.334 0.000 1.089 44 T CA 0.888 62.923 62.100 -0.109 0.000 0.989 44 T CB -0.291 68.592 68.868 0.024 0.000 0.992 44 T HN 1.746 nan 8.240 nan 0.000 0.540 45 G N 1.087 109.729 108.800 -0.264 0.000 2.256 45 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.272 45 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.272 45 G C -0.323 174.346 174.900 -0.385 0.000 1.076 45 G CA 0.044 44.961 45.100 -0.305 0.000 0.882 45 G HN 0.825 nan 8.290 nan 0.000 0.497 46 H N -1.341 117.692 119.070 -0.061 0.000 2.865 46 H HA 0.658 5.214 4.556 -0.000 0.000 0.372 46 H C -0.338 174.976 175.328 -0.022 0.000 1.173 46 H CA -0.535 55.497 56.048 -0.027 0.000 1.147 46 H CB 1.876 31.643 29.762 0.009 0.000 1.805 46 H HN 0.102 nan 8.280 nan 0.000 0.553 47 T N 4.311 118.965 114.554 0.168 0.000 3.254 47 T HA 0.188 4.538 4.350 -0.000 0.000 0.385 47 T C -2.147 172.681 174.700 0.214 0.000 1.528 47 T CA -1.239 60.966 62.100 0.175 0.000 1.212 47 T CB 0.005 68.920 68.868 0.078 0.000 1.145 47 T HN 0.396 nan 8.240 nan 0.000 0.631 48 P HA 0.289 nan 4.420 nan 0.000 0.271 48 P C -0.413 177.014 177.300 0.212 0.000 1.233 48 P CA -0.493 62.718 63.100 0.186 0.000 0.789 48 P CB 1.140 32.947 31.700 0.178 0.000 0.951 49 I N 1.423 122.097 120.570 0.174 0.000 2.325 49 I HA 0.173 4.343 4.170 -0.000 0.000 0.291 49 I C 1.207 177.432 176.117 0.180 0.000 1.019 49 I CA -0.677 60.738 61.300 0.192 0.000 1.302 49 I CB 0.529 38.644 38.000 0.192 0.000 1.401 49 I HN 0.206 nan 8.210 nan 0.000 0.485 50 M N 5.729 125.443 119.600 0.191 0.000 2.248 50 M HA 0.019 4.499 4.480 -0.000 0.000 0.343 50 M C 1.439 177.839 176.300 0.165 0.000 1.243 50 M CA 0.505 55.909 55.300 0.174 0.000 1.025 50 M CB 0.261 32.989 32.600 0.214 0.000 1.759 50 M HN 0.577 nan 8.290 nan 0.000 0.452 51 R N 2.211 122.787 120.500 0.127 0.000 2.112 51 R HA -0.221 4.119 4.340 -0.000 0.000 0.242 51 R C 2.192 178.577 176.300 0.141 0.000 1.137 51 R CA 1.989 58.154 56.100 0.109 0.000 0.944 51 R CB -0.747 29.593 30.300 0.067 0.000 0.857 51 R HN 0.894 nan 8.270 nan 0.000 0.435 52 A N 0.755 123.667 122.820 0.152 0.000 1.908 52 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 52 A C 2.426 180.083 177.584 0.121 0.000 1.181 52 A CA 1.646 53.769 52.037 0.144 0.000 0.627 52 A CB -0.579 18.536 19.000 0.192 0.000 0.818 52 A HN 0.151 nan 8.150 nan 0.000 0.445 53 V N -0.394 119.604 119.914 0.140 0.000 2.343 53 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 53 V C 2.536 178.688 176.094 0.096 0.000 1.051 53 V CA 2.116 64.475 62.300 0.099 0.000 1.036 53 V CB -0.952 30.948 31.823 0.127 0.000 0.654 53 V HN 0.791 nan 8.190 nan 0.000 0.451 54 H N 0.316 119.420 119.070 0.057 0.000 2.457 54 H HA -0.030 4.526 4.556 -0.000 0.000 0.294 54 H C 2.170 177.520 175.328 0.037 0.000 1.064 54 H CA 1.576 57.654 56.048 0.050 0.000 1.330 54 H CB 0.205 29.998 29.762 0.053 0.000 1.395 54 H HN 0.407 nan 8.280 nan 0.000 0.541 55 A N 0.721 123.657 122.820 0.192 0.000 1.898 55 A HA 0.064 4.384 4.320 -0.000 0.000 0.214 55 A C 2.706 180.319 177.584 0.047 0.000 1.183 55 A CA 1.264 53.379 52.037 0.129 0.000 0.622 55 A CB -0.856 18.206 19.000 0.105 0.000 0.824 55 A HN 0.478 nan 8.150 nan 0.000 0.444 56 A N 0.005 122.835 122.820 0.016 0.000 1.902 56 A HA -0.180 4.139 4.320 -0.000 0.000 0.217 56 A C 1.897 179.445 177.584 -0.059 0.000 1.181 56 A CA 1.640 53.656 52.037 -0.035 0.000 0.623 56 A CB -0.558 18.397 19.000 -0.075 0.000 0.818 56 A HN 0.610 nan 8.150 nan 0.000 0.443 57 E N -0.513 119.643 120.200 -0.073 0.000 2.204 57 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 57 E C 2.236 178.803 176.600 -0.055 0.000 0.990 57 E CA 1.174 57.533 56.400 -0.069 0.000 0.821 57 E CB -0.136 29.515 29.700 -0.082 0.000 0.750 57 E HN 0.737 nan 8.360 nan 0.000 0.477 58 Q N 0.098 119.863 119.800 -0.058 0.000 2.083 58 Q HA -0.065 4.275 4.340 -0.000 0.000 0.198 58 Q C 2.164 178.165 176.000 0.002 0.000 0.969 58 Q CA 0.811 56.601 55.803 -0.022 0.000 0.838 58 Q CB 0.038 28.792 28.738 0.028 0.000 0.900 58 Q HN 0.169 nan 8.270 nan 0.000 0.436 59 R N 0.117 120.620 120.500 0.004 0.000 2.092 59 R HA -0.038 4.302 4.340 -0.000 0.000 0.231 59 R C 2.225 178.529 176.300 0.007 0.000 1.119 59 R CA 1.253 57.358 56.100 0.007 0.000 0.970 59 R CB -0.198 30.105 30.300 0.005 0.000 0.864 59 R HN 0.267 nan 8.270 nan 0.000 0.440 60 M N 0.354 119.955 119.600 0.002 0.000 2.159 60 M HA -0.145 4.334 4.480 -0.000 0.000 0.263 60 M C 2.201 178.523 176.300 0.038 0.000 1.063 60 M CA 1.262 56.577 55.300 0.023 0.000 1.110 60 M CB -0.267 32.343 32.600 0.018 0.000 1.374 60 M HN 0.110 nan 8.290 nan 0.000 0.411 61 L N 0.497 121.736 121.223 0.028 0.000 2.131 61 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 61 L C 1.946 178.823 176.870 0.011 0.000 1.092 61 L CA 1.884 56.736 54.840 0.020 0.000 0.759 61 L CB -0.261 41.803 42.059 0.007 0.000 0.903 61 L HN 0.261 nan 8.230 nan 0.000 0.435 62 E N -1.614 118.592 120.200 0.011 0.000 2.190 62 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 62 E C 1.868 178.473 176.600 0.008 0.000 0.978 62 E CA 1.193 57.598 56.400 0.009 0.000 0.839 62 E CB 0.034 29.740 29.700 0.010 0.000 0.787 62 E HN 0.665 nan 8.360 nan 0.000 0.473 63 T N -1.217 113.344 114.554 0.013 0.000 3.040 63 T HA 0.059 4.409 4.350 -0.000 0.000 0.252 63 T C 1.011 175.718 174.700 0.012 0.000 1.064 63 T CA -0.138 61.969 62.100 0.013 0.000 1.110 63 T CB 0.211 69.088 68.868 0.016 0.000 0.921 63 T HN -0.166 nan 8.240 nan 0.000 0.480 67 T N 0.319 114.816 114.554 -0.094 0.000 2.816 67 T HA 0.644 4.994 4.350 -0.000 0.000 0.299 67 T C -1.575 173.006 174.700 -0.198 0.000 1.230 67 T CA -0.603 61.419 62.100 -0.131 0.000 1.007 67 T CB 2.153 70.945 68.868 -0.126 0.000 1.289 67 T HN 0.122 nan 8.240 nan 0.000 0.508 68 K N 1.514 121.771 120.400 -0.238 0.000 2.706 68 K HA 0.246 4.566 4.320 -0.000 0.000 0.203 68 K C -0.080 176.287 176.600 -0.389 0.000 1.102 68 K CA -0.299 55.792 56.287 -0.327 0.000 1.058 68 K CB 0.799 33.141 32.500 -0.263 0.000 0.779 68 K HN 0.632 nan 8.250 nan 0.000 0.483 69 T N 0.658 115.007 114.554 -0.341 0.000 2.734 69 T HA 0.044 4.394 4.350 -0.000 0.000 0.314 69 T C 0.342 174.785 174.700 -0.429 0.000 1.057 69 T CA 0.058 61.936 62.100 -0.370 0.000 1.047 69 T CB 0.276 69.020 68.868 -0.207 0.000 0.991 69 T HN -0.004 nan 8.240 nan 0.000 0.540 70 Y N 0.531 120.612 120.300 -0.364 0.000 2.805 70 Y HA 0.335 4.884 4.550 -0.000 0.000 0.337 70 Y C 0.889 176.556 175.900 -0.387 0.000 1.252 70 Y CA 0.200 57.938 58.100 -0.602 0.000 1.515 70 Y CB -0.128 37.843 38.460 -0.815 0.000 1.305 70 Y HN 0.844 nan 8.280 nan 0.000 0.600 71 A N 1.888 124.611 122.820 -0.161 0.000 3.978 71 A HA 0.762 5.082 4.320 -0.000 0.000 0.159 71 A C 0.453 178.198 177.584 0.268 0.000 0.922 71 A CA -0.296 51.767 52.037 0.043 0.000 0.937 71 A CB -0.489 18.528 19.000 0.028 0.000 1.509 71 A HN 0.843 nan 8.150 nan 0.000 0.739 72 G N -0.537 108.430 108.800 0.279 0.000 2.313 72 G HA2 0.381 4.341 3.960 -0.000 0.000 0.250 72 G HA3 0.381 4.341 3.960 -0.000 0.000 0.250 72 G C 0.517 175.645 174.900 0.380 0.000 1.281 72 G CA 0.096 45.372 45.100 0.293 0.000 0.917 72 G HN 0.752 nan 8.290 nan 0.000 0.501 73 L N 2.595 123.970 121.223 0.253 0.000 2.093 73 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 73 L C 2.482 179.384 176.870 0.054 0.000 1.085 73 L CA 2.010 56.848 54.840 -0.004 0.000 0.755 73 L CB 0.043 41.985 42.059 -0.195 0.000 0.904 73 L HN 0.445 nan 8.230 nan 0.000 0.435 74 S N -0.285 115.469 115.700 0.090 0.000 2.556 74 S HA 0.555 5.025 4.470 -0.000 0.000 0.216 74 S C 0.505 175.190 174.600 0.142 0.000 0.970 74 S CA 0.331 58.590 58.200 0.098 0.000 0.912 74 S CB -0.183 63.062 63.200 0.074 0.000 0.790 74 S HN 0.792 nan 8.310 nan 0.000 0.504 75 G N 1.243 110.148 108.800 0.174 0.000 2.541 75 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.686 75 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.686 75 G C -1.398 173.611 174.900 0.182 0.000 1.286 75 G CA -1.049 44.163 45.100 0.187 0.000 0.894 75 G HN 0.122 nan 8.290 nan 0.000 0.575 76 E N 0.591 120.898 120.200 0.177 0.000 2.266 76 E HA 0.577 4.927 4.350 -0.000 0.000 0.277 76 E C -1.286 175.402 176.600 0.146 0.000 1.018 76 E CA -1.916 54.580 56.400 0.160 0.000 0.840 76 E CB 1.401 31.189 29.700 0.146 0.000 1.082 76 E HN 0.149 nan 8.360 nan 0.000 0.395 77 P HA -0.213 nan 4.420 nan 0.000 0.216 77 P C 0.929 178.262 177.300 0.055 0.000 1.153 77 P CA 1.260 64.402 63.100 0.070 0.000 0.858 77 P CB 0.322 32.056 31.700 0.056 0.000 0.789 78 E N -1.605 118.633 120.200 0.062 0.000 2.085 78 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 78 E C 1.798 178.427 176.600 0.047 0.000 0.994 78 E CA 0.964 57.388 56.400 0.040 0.000 0.801 78 E CB -0.503 29.218 29.700 0.034 0.000 0.743 78 E HN 0.114 nan 8.360 nan 0.000 0.453 79 F N 1.500 121.396 119.950 -0.089 0.000 2.128 79 F HA -0.112 4.415 4.527 -0.000 0.000 0.295 79 F C 2.244 177.991 175.800 -0.088 0.000 1.100 79 F CA 1.657 59.582 58.000 -0.125 0.000 1.260 79 F CB -0.332 38.575 39.000 -0.155 0.000 1.009 79 F HN 0.015 nan 8.300 nan 0.000 0.476 80 Q N 0.147 119.894 119.800 -0.089 0.000 2.061 80 Q HA -0.279 4.061 4.340 -0.000 0.000 0.204 80 Q C 2.260 178.154 176.000 -0.177 0.000 0.984 80 Q CA 2.229 57.933 55.803 -0.164 0.000 0.846 80 Q CB -0.342 28.386 28.738 -0.016 0.000 0.902 80 Q HN 0.403 nan 8.270 nan 0.000 0.421 81 K N 0.414 120.752 120.400 -0.103 0.000 2.025 81 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 81 K C 2.056 178.590 176.600 -0.110 0.000 1.049 81 K CA 1.086 57.323 56.287 -0.083 0.000 0.933 81 K CB -0.173 32.303 32.500 -0.040 0.000 0.714 81 K HN 0.172 nan 8.250 nan 0.000 0.438 82 A N 0.900 123.641 122.820 -0.131 0.000 1.933 82 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 82 A C 2.138 179.613 177.584 -0.182 0.000 1.175 82 A CA 1.467 53.427 52.037 -0.128 0.000 0.628 82 A CB -0.420 18.511 19.000 -0.115 0.000 0.814 82 A HN 0.308 nan 8.150 nan 0.000 0.444 83 M N -0.806 118.591 119.600 -0.338 0.000 2.123 83 M HA -0.066 4.414 4.480 -0.000 0.000 0.263 83 M C 2.364 178.547 176.300 -0.195 0.000 1.069 83 M CA 1.510 56.596 55.300 -0.357 0.000 1.133 83 M CB -1.658 30.535 32.600 -0.677 0.000 1.356 83 M HN 0.483 nan 8.290 nan 0.000 0.415 84 G N -0.108 108.589 108.800 -0.173 0.000 2.422 84 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 84 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 84 G C 1.484 176.343 174.900 -0.067 0.000 1.146 84 G CA 0.754 45.793 45.100 -0.102 0.000 0.769 84 G HN 0.512 nan 8.290 nan 0.000 0.547 85 E N -0.360 119.802 120.200 -0.064 0.000 2.107 85 E HA 0.050 4.400 4.350 -0.000 0.000 0.191 85 E C 2.357 178.950 176.600 -0.012 0.000 0.982 85 E CA 0.099 56.479 56.400 -0.033 0.000 0.809 85 E CB -0.153 29.531 29.700 -0.027 0.000 0.756 85 E HN 0.266 nan 8.360 nan 0.000 0.459 86 L N 1.039 122.257 121.223 -0.009 0.000 2.093 86 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 86 L C 1.937 178.828 176.870 0.034 0.000 1.085 86 L CA 1.548 56.414 54.840 0.044 0.000 0.755 86 L CB -0.203 41.903 42.059 0.078 0.000 0.904 86 L HN 0.195 nan 8.230 nan 0.000 0.435 87 I N -0.639 119.930 120.570 -0.001 0.000 2.364 87 I HA -0.242 3.928 4.170 -0.000 0.000 0.241 87 I C 2.129 178.232 176.117 -0.023 0.000 1.082 87 I CA 0.751 62.046 61.300 -0.008 0.000 1.401 87 I CB -0.071 37.914 38.000 -0.025 0.000 1.126 87 I HN 0.112 nan 8.210 nan 0.000 0.429 88 L N 0.432 121.637 121.223 -0.030 0.000 2.591 88 L HA 0.258 4.598 4.340 -0.000 0.000 0.228 88 L C 1.434 178.288 176.870 -0.026 0.000 1.133 88 L CA 0.178 54.998 54.840 -0.033 0.000 0.880 88 L CB -0.909 41.129 42.059 -0.034 0.000 1.033 88 L HN 0.480 nan 8.230 nan 0.000 0.450 89 G N 1.018 109.807 108.800 -0.018 0.000 2.594 89 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.297 89 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.297 89 G C 0.455 175.346 174.900 -0.014 0.000 1.273 89 G CA 0.383 45.475 45.100 -0.012 0.000 0.974 89 G HN 0.280 nan 8.290 nan 0.000 0.552 90 D N 1.704 122.097 120.400 -0.012 0.000 2.309 90 D HA 0.079 4.719 4.640 -0.000 0.000 0.212 90 D C 1.743 178.035 176.300 -0.013 0.000 0.968 90 D CA 1.376 55.369 54.000 -0.011 0.000 0.882 90 D CB -0.578 40.217 40.800 -0.009 0.000 0.918 90 D HN 0.684 nan 8.370 nan 0.000 0.503 96 K N 3.447 123.838 120.400 -0.015 0.000 2.291 96 K HA 0.373 4.693 4.320 -0.000 0.000 0.242 96 K C 1.097 177.690 176.600 -0.010 0.000 1.098 96 K CA -0.111 56.170 56.287 -0.011 0.000 1.036 96 K CB 0.800 33.294 32.500 -0.009 0.000 1.655 96 K HN 0.642 nan 8.250 nan 0.000 0.432 97 S N 1.524 117.217 115.700 -0.011 0.000 2.400 97 S HA -0.276 4.194 4.470 -0.000 0.000 0.234 97 S C 1.805 176.402 174.600 -0.005 0.000 1.049 97 S CA 1.526 59.720 58.200 -0.009 0.000 1.039 97 S CB -0.111 63.085 63.200 -0.008 0.000 0.856 97 S HN 0.694 nan 8.310 nan 0.000 0.465 98 E N 0.607 120.805 120.200 -0.004 0.000 2.171 98 E HA -0.194 4.156 4.350 -0.000 0.000 0.197 98 E C 1.215 177.814 176.600 -0.002 0.000 0.997 98 E CA 1.591 57.990 56.400 -0.002 0.000 0.810 98 E CB -0.045 29.653 29.700 -0.002 0.000 0.738 98 E HN 0.723 nan 8.360 nan 0.000 0.467 99 T N -2.314 112.238 114.554 -0.003 0.000 3.182 99 T HA 0.206 4.556 4.350 -0.000 0.000 0.277 99 T C -0.012 174.686 174.700 -0.003 0.000 1.013 99 T CA -0.498 61.601 62.100 -0.003 0.000 0.900 99 T CB 0.800 69.667 68.868 -0.003 0.000 1.098 99 T HN -0.169 nan 8.240 nan 0.000 0.543 100 T N 2.583 117.134 114.554 -0.005 0.000 2.779 100 T HA 0.747 5.097 4.350 -0.000 0.000 0.280 100 T C -0.211 174.487 174.700 -0.003 0.000 0.987 100 T CA -0.561 61.535 62.100 -0.006 0.000 0.966 100 T CB 1.457 70.317 68.868 -0.013 0.000 0.933 100 T HN 0.484 nan 8.240 nan 0.000 0.442 101 A N 3.103 125.924 122.820 0.001 0.000 2.312 101 A HA 0.840 5.160 4.320 -0.000 0.000 0.328 101 A C 0.095 177.684 177.584 0.007 0.000 1.158 101 A CA -0.619 51.423 52.037 0.007 0.000 0.821 101 A CB 0.779 19.787 19.000 0.012 0.000 1.170 101 A HN 0.725 nan 8.150 nan 0.000 0.490 102 T N 1.227 115.790 114.554 0.014 0.000 2.900 102 T HA 0.600 4.950 4.350 -0.000 0.000 0.295 102 T C -1.320 173.407 174.700 0.045 0.000 1.044 102 T CA -0.280 61.829 62.100 0.016 0.000 0.995 102 T CB 1.387 70.251 68.868 -0.007 0.000 1.072 102 T HN 0.750 nan 8.240 nan 0.000 0.473 103 L N 2.448 123.708 121.223 0.061 0.000 2.482 103 L HA 0.776 5.116 4.340 -0.000 0.000 0.269 103 L C -0.424 176.528 176.870 0.138 0.000 0.967 103 L CA -0.459 54.437 54.840 0.093 0.000 0.851 103 L CB 1.122 43.228 42.059 0.079 0.000 1.242 103 L HN 0.854 nan 8.230 nan 0.000 0.404 104 A N 3.128 126.059 122.820 0.184 0.000 2.450 104 A HA 0.641 4.961 4.320 -0.000 0.000 0.255 104 A C 0.325 178.014 177.584 0.176 0.000 1.096 104 A CA 0.545 52.722 52.037 0.233 0.000 0.778 104 A CB -0.116 19.003 19.000 0.199 0.000 1.031 104 A HN 0.823 nan 8.150 nan 0.000 0.494 105 T N -1.522 113.124 114.554 0.154 0.000 2.858 105 T HA 0.556 4.906 4.350 -0.000 0.000 0.285 105 T C -0.447 174.290 174.700 0.062 0.000 1.052 105 T CA -0.693 61.497 62.100 0.150 0.000 1.009 105 T CB 1.011 69.968 68.868 0.147 0.000 1.241 105 T HN 0.525 nan 8.240 nan 0.000 0.542 106 V N 2.090 122.030 119.914 0.043 0.000 2.276 106 V HA 0.572 4.692 4.120 -0.000 0.000 0.249 106 V C 1.333 177.437 176.094 0.017 0.000 1.160 106 V CA 0.576 62.850 62.300 -0.044 0.000 1.042 106 V CB -0.973 30.768 31.823 -0.137 0.000 1.224 106 V HN 1.481 nan 8.190 nan 0.000 0.496 107 G N 4.154 112.961 108.800 0.012 0.000 2.877 107 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.279 107 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.279 107 G C 0.873 175.801 174.900 0.048 0.000 1.431 107 G CA -0.177 44.938 45.100 0.026 0.000 0.883 107 G HN 1.007 nan 8.290 nan 0.000 0.547 108 G N -1.355 107.461 108.800 0.026 0.000 2.422 108 G HA2 0.023 3.983 3.960 -0.000 0.000 0.218 108 G HA3 0.023 3.983 3.960 -0.000 0.000 0.218 108 G C 1.896 176.845 174.900 0.081 0.000 1.146 108 G CA 2.341 47.452 45.100 0.018 0.000 0.769 108 G HN 1.302 nan 8.290 nan 0.000 0.547 109 T N 1.028 115.662 114.554 0.134 0.000 2.720 109 T HA -0.067 4.282 4.350 -0.000 0.000 0.268 109 T C 2.486 177.283 174.700 0.161 0.000 1.037 109 T CA 1.445 63.674 62.100 0.215 0.000 1.144 109 T CB -0.539 68.476 68.868 0.246 0.000 0.864 109 T HN 0.354 nan 8.240 nan 0.000 0.444 110 G N 1.038 109.917 108.800 0.131 0.000 2.422 110 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.218 110 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.218 110 G C 1.830 176.812 174.900 0.138 0.000 1.146 110 G CA 0.828 46.014 45.100 0.142 0.000 0.769 110 G HN 0.586 nan 8.290 nan 0.000 0.547 111 A N 0.540 123.430 122.820 0.116 0.000 1.902 111 A HA 0.097 4.417 4.320 -0.000 0.000 0.217 111 A C 2.429 180.072 177.584 0.099 0.000 1.181 111 A CA 1.220 53.316 52.037 0.100 0.000 0.623 111 A CB -0.363 18.683 19.000 0.077 0.000 0.818 111 A HN 0.361 nan 8.150 nan 0.000 0.443 112 L N -1.240 120.054 121.223 0.118 0.000 2.027 112 L HA -0.167 4.173 4.340 -0.000 0.000 0.206 112 L C 2.763 179.707 176.870 0.123 0.000 1.074 112 L CA 1.668 56.585 54.840 0.129 0.000 0.745 112 L CB -0.443 41.737 42.059 0.202 0.000 0.898 112 L HN 0.402 nan 8.230 nan 0.000 0.433 113 R N 0.205 120.786 120.500 0.135 0.000 2.083 113 R HA -0.180 4.160 4.340 -0.000 0.000 0.237 113 R C 2.288 178.651 176.300 0.105 0.000 1.137 113 R CA 1.568 57.745 56.100 0.127 0.000 0.951 113 R CB -0.426 29.954 30.300 0.133 0.000 0.851 113 R HN 0.301 nan 8.270 nan 0.000 0.434 114 Q N -0.022 119.838 119.800 0.099 0.000 2.124 114 Q HA -0.034 4.306 4.340 -0.000 0.000 0.202 114 Q C 2.124 178.165 176.000 0.070 0.000 0.977 114 Q CA 1.701 57.551 55.803 0.078 0.000 0.850 114 Q CB -0.539 28.246 28.738 0.080 0.000 0.901 114 Q HN 0.475 nan 8.270 nan 0.000 0.429 115 A N 0.953 123.816 122.820 0.071 0.000 1.883 115 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 115 A C 2.126 179.745 177.584 0.058 0.000 1.186 115 A CA 1.298 53.370 52.037 0.060 0.000 0.624 115 A CB -0.548 18.486 19.000 0.057 0.000 0.822 115 A HN 0.252 nan 8.150 nan 0.000 0.444 116 L N 0.114 121.377 121.223 0.066 0.000 2.046 116 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 116 L C 2.511 179.415 176.870 0.057 0.000 1.077 116 L CA 1.795 56.672 54.840 0.063 0.000 0.747 116 L CB -1.067 41.036 42.059 0.074 0.000 0.896 116 L HN 0.394 nan 8.230 nan 0.000 0.432 117 E N -0.744 119.493 120.200 0.062 0.000 2.077 117 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 117 E C 2.236 178.867 176.600 0.051 0.000 0.989 117 E CA 0.956 57.389 56.400 0.056 0.000 0.800 117 E CB -0.375 29.361 29.700 0.059 0.000 0.746 117 E HN 0.285 nan 8.360 nan 0.000 0.452 118 L N 1.019 122.273 121.223 0.051 0.000 1.994 118 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 118 L C 2.298 179.189 176.870 0.035 0.000 1.071 118 L CA 2.144 57.010 54.840 0.044 0.000 0.745 118 L CB -0.834 41.251 42.059 0.044 0.000 0.892 118 L HN 0.040 nan 8.230 nan 0.000 0.431 119 A N -0.464 122.379 122.820 0.038 0.000 1.883 119 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 119 A C 2.549 180.152 177.584 0.031 0.000 1.186 119 A CA 1.973 54.032 52.037 0.035 0.000 0.624 119 A CB -0.760 18.266 19.000 0.043 0.000 0.822 119 A HN 0.507 nan 8.150 nan 0.000 0.444 120 R N -0.952 119.568 120.500 0.032 0.000 2.152 120 R HA -0.064 4.276 4.340 -0.000 0.000 0.232 120 R C 1.987 178.298 176.300 0.018 0.000 1.117 120 R CA 1.536 57.651 56.100 0.025 0.000 0.981 120 R CB -0.270 30.045 30.300 0.024 0.000 0.870 120 R HN 0.587 nan 8.270 nan 0.000 0.451 121 M N -0.718 118.894 119.600 0.020 0.000 2.200 121 M HA -0.036 4.444 4.480 -0.000 0.000 0.265 121 M C 2.275 178.575 176.300 -0.000 0.000 1.066 121 M CA 1.480 56.786 55.300 0.009 0.000 1.127 121 M CB 0.016 32.622 32.600 0.011 0.000 1.379 121 M HN 0.253 nan 8.290 nan 0.000 0.420 122 A N -0.048 122.775 122.820 0.006 0.000 1.975 122 A HA -0.015 4.305 4.320 -0.000 0.000 0.215 122 A C 0.812 178.400 177.584 0.006 0.000 1.170 122 A CA 1.010 53.049 52.037 0.003 0.000 0.656 122 A CB -0.116 18.889 19.000 0.008 0.000 0.821 122 A HN 0.469 nan 8.150 nan 0.000 0.449 123 N N -1.357 117.351 118.700 0.013 0.000 2.581 123 N HA 0.334 5.074 4.740 -0.000 0.000 0.279 123 N C -2.773 172.747 175.510 0.016 0.000 1.124 123 N CA -1.783 51.276 53.050 0.016 0.000 0.833 123 N CB 1.569 40.070 38.487 0.024 0.000 1.338 123 N HN -0.223 nan 8.380 nan 0.000 0.533 124 P HA -0.025 nan 4.420 nan 0.000 0.218 124 P C -0.127 177.179 177.300 0.009 0.000 1.148 124 P CA 1.110 64.214 63.100 0.007 0.000 0.822 124 P CB 0.304 32.006 31.700 0.002 0.000 0.784 125 D N -0.728 119.680 120.400 0.014 0.000 2.352 125 D HA 0.049 4.689 4.640 -0.000 0.000 0.236 125 D C 0.936 177.253 176.300 0.028 0.000 1.148 125 D CA -0.145 53.865 54.000 0.017 0.000 0.844 125 D CB -0.173 40.638 40.800 0.018 0.000 0.933 125 D HN 0.114 nan 8.370 nan 0.000 0.507 134 F N 3.433 123.451 119.950 0.113 0.000 2.444 134 F HA 0.813 5.340 4.527 -0.000 0.000 0.342 134 F C 0.258 176.189 175.800 0.218 0.000 1.121 134 F CA -0.778 57.336 58.000 0.189 0.000 0.997 134 F CB 2.048 41.205 39.000 0.262 0.000 1.130 134 F HN 0.464 nan 8.300 nan 0.000 0.454 135 V N -0.088 119.943 119.914 0.195 0.000 2.960 135 V HA 0.807 4.927 4.120 -0.000 0.000 0.315 135 V C -0.051 175.737 176.094 -0.509 0.000 1.087 135 V CA -1.104 61.198 62.300 0.003 0.000 0.982 135 V CB 1.347 33.181 31.823 0.019 0.000 1.039 135 V HN 0.747 nan 8.190 nan 0.000 0.437 136 S N 0.796 116.095 115.700 -0.669 0.000 2.600 136 S HA 0.394 4.864 4.470 -0.000 0.000 0.265 136 S C -0.342 174.048 174.600 -0.351 0.000 1.325 136 S CA -0.098 57.511 58.200 -0.984 0.000 1.002 136 S CB 0.929 63.796 63.200 -0.556 0.000 0.921 136 S HN 1.057 nan 8.310 nan 0.000 0.554 137 D N 1.753 122.042 120.400 -0.185 0.000 2.461 137 D HA 0.524 5.164 4.640 -0.000 0.000 0.240 137 D C -2.252 174.128 176.300 0.134 0.000 1.094 137 D CA -1.800 52.201 54.000 0.001 0.000 0.868 137 D CB 1.264 42.085 40.800 0.035 0.000 1.062 137 D HN 0.347 nan 8.370 nan 0.000 0.530 138 P HA 0.434 nan 4.420 nan 0.000 0.314 138 P C -0.658 176.690 177.300 0.080 0.000 1.306 138 P CA -0.470 62.661 63.100 0.052 0.000 0.782 138 P CB 2.041 33.751 31.700 0.016 0.000 1.337 139 T N -2.399 112.197 114.554 0.070 0.000 2.739 139 T HA 0.310 4.660 4.350 -0.000 0.000 0.303 139 T C -1.901 172.880 174.700 0.135 0.000 1.389 139 T CA -0.437 61.746 62.100 0.138 0.000 1.001 139 T CB 0.110 69.182 68.868 0.340 0.000 1.436 139 T HN 0.312 nan 8.240 nan 0.000 0.500 140 W N 4.030 125.278 121.300 -0.086 0.000 2.520 140 W HA 0.263 4.923 4.660 -0.000 0.000 0.337 140 W C -2.040 174.348 176.519 -0.218 0.000 1.406 140 W CA -1.321 55.870 57.345 -0.255 0.000 1.318 140 W CB 0.208 29.373 29.460 -0.491 0.000 1.338 140 W HN 0.592 nan 8.180 nan 0.000 0.570 141 P HA -0.295 nan 4.420 nan 0.000 0.217 141 P C 0.937 178.006 177.300 -0.385 0.000 1.151 141 P CA 2.458 65.384 63.100 -0.290 0.000 0.849 141 P CB 0.248 31.769 31.700 -0.297 0.000 0.787 142 N N -2.195 116.021 118.700 -0.806 0.000 2.348 142 N HA -0.165 4.575 4.740 -0.000 0.000 0.185 142 N C 1.494 176.853 175.510 -0.252 0.000 1.019 142 N CA 0.878 53.492 53.050 -0.726 0.000 0.880 142 N CB -0.717 36.894 38.487 -1.460 0.000 0.965 142 N HN 0.453 nan 8.380 nan 0.000 0.437 143 H N -0.662 118.354 119.070 -0.090 0.000 2.299 143 H HA -0.022 4.534 4.556 -0.000 0.000 0.302 143 H C 1.825 177.161 175.328 0.013 0.000 1.078 143 H CA 1.221 57.303 56.048 0.056 0.000 1.323 143 H CB 0.132 29.971 29.762 0.128 0.000 1.381 143 H HN -0.005 nan 8.280 nan 0.000 0.498 144 V N 0.821 120.810 119.914 0.125 0.000 2.343 144 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 144 V C 2.636 178.749 176.094 0.032 0.000 1.051 144 V CA 1.866 64.200 62.300 0.057 0.000 1.036 144 V CB -0.619 31.217 31.823 0.021 0.000 0.654 144 V HN 0.580 nan 8.190 nan 0.000 0.451 145 S N 0.514 116.204 115.700 -0.015 0.000 2.359 145 S HA -0.195 4.275 4.470 -0.000 0.000 0.224 145 S C 1.976 176.607 174.600 0.052 0.000 1.035 145 S CA 1.869 60.060 58.200 -0.015 0.000 1.018 145 S CB -0.737 62.406 63.200 -0.095 0.000 0.876 145 S HN 0.537 nan 8.310 nan 0.000 0.448 146 I N 1.254 121.856 120.570 0.054 0.000 2.226 146 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 146 I C 2.842 179.068 176.117 0.183 0.000 1.100 146 I CA 1.650 63.027 61.300 0.129 0.000 1.374 146 I CB -0.422 37.650 38.000 0.120 0.000 1.057 146 I HN 0.312 nan 8.210 nan 0.000 0.413 147 M N 0.211 119.885 119.600 0.123 0.000 2.086 147 M HA -0.196 4.284 4.480 -0.000 0.000 0.261 147 M C 2.063 178.408 176.300 0.076 0.000 1.067 147 M CA 1.748 57.102 55.300 0.090 0.000 1.116 147 M CB -0.571 32.067 32.600 0.062 0.000 1.348 147 M HN 0.210 nan 8.290 nan 0.000 0.407 148 N N 0.356 119.103 118.700 0.078 0.000 2.104 148 N HA -0.170 4.570 4.740 -0.000 0.000 0.190 148 N C 1.495 177.059 175.510 0.089 0.000 1.024 148 N CA 1.294 54.382 53.050 0.062 0.000 0.853 148 N CB -0.545 37.976 38.487 0.057 0.000 1.008 148 N HN 0.286 nan 8.380 nan 0.000 0.424 149 F N 1.057 121.004 119.950 -0.006 0.000 2.171 149 F HA -0.003 4.524 4.527 -0.000 0.000 0.300 149 F C 2.038 177.839 175.800 0.002 0.000 1.090 149 F CA 1.174 59.172 58.000 -0.003 0.000 1.293 149 F CB -0.174 38.825 39.000 -0.003 0.000 1.013 149 F HN -0.027 nan 8.300 nan 0.000 0.486 150 M N -0.481 119.083 119.600 -0.060 0.000 2.558 150 M HA 0.160 4.640 4.480 -0.000 0.000 0.255 150 M C 1.562 177.786 176.300 -0.127 0.000 1.113 150 M CA 0.982 56.193 55.300 -0.148 0.000 1.097 150 M CB -0.345 32.258 32.600 0.005 0.000 1.426 150 M HN 0.366 nan 8.290 nan 0.000 0.488 151 G N 1.404 110.153 108.800 -0.086 0.000 2.143 151 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.248 151 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.248 151 G C 0.115 174.992 174.900 -0.038 0.000 0.991 151 G CA -0.091 44.971 45.100 -0.065 0.000 0.689 151 G HN 0.385 nan 8.290 nan 0.000 0.522 155 V N 2.392 122.253 119.914 -0.089 0.000 2.435 155 V HA 0.542 4.662 4.120 -0.000 0.000 0.290 155 V C 0.143 176.129 176.094 -0.179 0.000 1.030 155 V CA -0.167 62.065 62.300 -0.113 0.000 0.881 155 V CB 1.823 33.615 31.823 -0.052 0.000 0.983 155 V HN 0.641 nan 8.190 nan 0.000 0.445 156 Q N 1.634 121.256 119.800 -0.296 0.000 2.399 156 Q HA 0.686 5.026 4.340 -0.000 0.000 0.276 156 Q C -0.654 175.253 176.000 -0.155 0.000 1.098 156 Q CA -0.262 55.325 55.803 -0.360 0.000 0.827 156 Q CB 2.441 30.596 28.738 -0.972 0.000 1.386 156 Q HN 0.843 nan 8.270 nan 0.000 0.443 157 T N 1.936 116.467 114.554 -0.039 0.000 2.887 157 T HA 0.620 4.970 4.350 -0.000 0.000 0.288 157 T C -1.507 173.301 174.700 0.180 0.000 1.021 157 T CA -0.450 61.663 62.100 0.021 0.000 1.000 157 T CB 0.468 69.329 68.868 -0.010 0.000 1.034 157 T HN 0.459 nan 8.240 nan 0.000 0.467 158 Y N -0.287 120.118 120.300 0.176 0.000 2.425 158 Y HA 0.724 5.274 4.550 -0.000 0.000 0.344 158 Y C -0.082 175.909 175.900 0.152 0.000 0.969 158 Y CA -1.651 56.551 58.100 0.170 0.000 1.052 158 Y CB 0.793 39.365 38.460 0.187 0.000 1.215 158 Y HN 0.404 nan 8.280 nan 0.000 0.451 159 R N 2.350 123.026 120.500 0.293 0.000 2.585 159 R HA 0.046 4.386 4.340 -0.000 0.000 0.275 159 R C -0.797 175.697 176.300 0.323 0.000 1.018 159 R CA 0.719 56.946 56.100 0.211 0.000 1.072 159 R CB 0.229 30.601 30.300 0.120 0.000 0.953 159 R HN 0.980 nan 8.270 nan 0.000 0.419 160 Y N 2.420 122.786 120.300 0.109 0.000 3.147 160 Y HA 0.189 4.739 4.550 -0.000 0.000 0.219 160 Y C -0.506 175.445 175.900 0.084 0.000 1.021 160 Y CA -0.367 57.794 58.100 0.102 0.000 1.440 160 Y CB 0.389 38.871 38.460 0.036 0.000 1.472 160 Y HN 0.477 nan 8.280 nan 0.000 0.408 161 F N 3.123 123.115 119.950 0.071 0.000 2.420 161 F HA 0.295 4.822 4.527 -0.000 0.000 0.352 161 F C -0.361 175.406 175.800 -0.056 0.000 1.108 161 F CA -0.827 57.157 58.000 -0.027 0.000 1.162 161 F CB 0.576 39.615 39.000 0.064 0.000 1.118 161 F HN 0.120 nan 8.300 nan 0.000 0.510 162 D N 4.608 124.616 120.400 -0.652 0.000 2.380 162 D HA 0.405 5.044 4.640 -0.000 0.000 0.230 162 D C 0.788 176.620 176.300 -0.780 0.000 1.154 162 D CA 0.117 53.806 54.000 -0.518 0.000 0.859 162 D CB 1.383 41.949 40.800 -0.391 0.000 1.045 162 D HN 0.669 nan 8.370 nan 0.000 0.495 163 A N 3.738 126.313 122.820 -0.409 0.000 2.024 163 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 163 A C 1.873 179.297 177.584 -0.267 0.000 1.164 163 A CA 1.275 53.162 52.037 -0.251 0.000 0.643 163 A CB -0.333 18.650 19.000 -0.028 0.000 0.806 163 A HN 0.751 nan 8.150 nan 0.000 0.451 164 E N -0.616 119.428 120.200 -0.261 0.000 2.086 164 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 164 E C 1.958 178.395 176.600 -0.272 0.000 0.975 164 E CA 1.446 57.716 56.400 -0.216 0.000 0.813 164 E CB 0.020 29.630 29.700 -0.151 0.000 0.768 164 E HN 0.684 nan 8.360 nan 0.000 0.457 165 T N -2.334 112.031 114.554 -0.314 0.000 3.065 165 T HA 0.153 4.503 4.350 -0.000 0.000 0.252 165 T C 0.653 175.101 174.700 -0.420 0.000 1.099 165 T CA 0.149 62.079 62.100 -0.284 0.000 1.063 165 T CB 0.097 68.843 68.868 -0.202 0.000 0.948 165 T HN 0.081 nan 8.240 nan 0.000 0.506 166 R N 0.426 120.537 120.500 -0.649 0.000 3.651 166 R HA -0.075 4.264 4.340 -0.000 0.000 0.292 166 R C 0.453 176.559 176.300 -0.324 0.000 1.161 166 R CA 0.776 56.420 56.100 -0.761 0.000 0.787 166 R CB -2.043 27.582 30.300 -1.125 0.000 1.249 166 R HN 0.787 nan 8.270 nan 0.000 0.476 167 G N -2.002 106.550 108.800 -0.414 0.000 3.140 167 G HA2 0.629 4.589 3.960 -0.000 0.000 0.271 167 G HA3 0.629 4.589 3.960 -0.000 0.000 0.271 167 G C -0.860 173.855 174.900 -0.308 0.000 1.370 167 G CA -0.503 44.488 45.100 -0.182 0.000 1.014 167 G HN 0.061 nan 8.290 nan 0.000 0.541 168 V N 1.068 120.819 119.914 -0.272 0.000 2.488 168 V HA 0.156 4.276 4.120 -0.000 0.000 0.277 168 V C -0.077 175.861 176.094 -0.259 0.000 1.046 168 V CA -0.214 61.834 62.300 -0.420 0.000 0.986 168 V CB 1.414 32.952 31.823 -0.474 0.000 0.989 168 V HN 0.685 nan 8.190 nan 0.000 0.475 169 D N 3.836 124.087 120.400 -0.249 0.000 2.608 169 D HA 0.055 4.695 4.640 -0.000 0.000 0.224 169 D C 0.767 177.045 176.300 -0.037 0.000 1.123 169 D CA -0.221 53.708 54.000 -0.118 0.000 1.030 169 D CB -0.076 40.665 40.800 -0.098 0.000 1.093 169 D HN 0.426 nan 8.370 nan 0.000 0.497 170 F N 2.122 121.968 119.950 -0.173 0.000 2.134 170 F HA -0.151 4.376 4.527 -0.000 0.000 0.299 170 F C 1.943 177.690 175.800 -0.089 0.000 1.097 170 F CA 1.293 59.210 58.000 -0.139 0.000 1.264 170 F CB 0.263 39.180 39.000 -0.138 0.000 1.001 170 F HN 0.263 nan 8.300 nan 0.000 0.479 171 E N -0.026 120.143 120.200 -0.052 0.000 2.070 171 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 171 E C 2.518 179.028 176.600 -0.151 0.000 1.004 171 E CA 1.389 57.717 56.400 -0.119 0.000 0.805 171 E CB -1.167 28.508 29.700 -0.041 0.000 0.744 171 E HN 0.522 nan 8.360 nan 0.000 0.451 172 G N 1.167 109.912 108.800 -0.092 0.000 2.408 172 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 172 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 172 G C 1.603 176.470 174.900 -0.055 0.000 1.150 172 G CA 0.850 45.919 45.100 -0.053 0.000 0.776 172 G HN 0.169 nan 8.290 nan 0.000 0.542 173 M N 0.115 119.658 119.600 -0.095 0.000 2.086 173 M HA -0.021 4.459 4.480 -0.000 0.000 0.261 173 M C 2.547 178.688 176.300 -0.265 0.000 1.067 173 M CA 1.612 56.858 55.300 -0.090 0.000 1.116 173 M CB -0.138 32.406 32.600 -0.093 0.000 1.348 173 M HN 0.110 nan 8.290 nan 0.000 0.407 174 K N 0.113 120.245 120.400 -0.447 0.000 2.026 174 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 174 K C 2.030 178.489 176.600 -0.235 0.000 1.048 174 K CA 1.454 57.484 56.287 -0.428 0.000 0.929 174 K CB -0.352 31.825 32.500 -0.540 0.000 0.713 174 K HN 0.452 nan 8.250 nan 0.000 0.439 175 A N 2.032 124.750 122.820 -0.169 0.000 1.908 175 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 175 A C 1.591 179.144 177.584 -0.052 0.000 1.181 175 A CA 2.076 54.058 52.037 -0.092 0.000 0.627 175 A CB -0.394 18.570 19.000 -0.061 0.000 0.818 175 A HN 0.208 nan 8.150 nan 0.000 0.445 176 D N -0.212 120.174 120.400 -0.024 0.000 2.162 176 D HA -0.017 4.623 4.640 -0.000 0.000 0.203 176 D C 1.898 178.204 176.300 0.010 0.000 0.967 176 D CA 0.675 54.710 54.000 0.059 0.000 0.840 176 D CB -0.326 40.575 40.800 0.168 0.000 0.972 176 D HN 0.414 nan 8.370 nan 0.000 0.482 177 L N 0.757 121.904 121.223 -0.127 0.000 2.275 177 L HA -0.055 4.285 4.340 -0.000 0.000 0.215 177 L C 2.335 179.049 176.870 -0.260 0.000 1.119 177 L CA 0.551 55.220 54.840 -0.284 0.000 0.790 177 L CB -0.310 41.525 42.059 -0.373 0.000 0.919 177 L HN -0.024 nan 8.230 nan 0.000 0.443 178 A N 0.178 122.898 122.820 -0.166 0.000 2.019 178 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 178 A C 2.426 179.950 177.584 -0.099 0.000 1.164 178 A CA 1.540 53.501 52.037 -0.126 0.000 0.644 178 A CB -0.433 18.512 19.000 -0.091 0.000 0.805 178 A HN 0.400 nan 8.150 nan 0.000 0.449 179 A N -0.431 122.349 122.820 -0.067 0.000 2.168 179 A HA 0.493 4.812 4.320 -0.000 0.000 0.215 179 A C 1.414 178.989 177.584 -0.015 0.000 1.152 179 A CA 0.760 52.801 52.037 0.008 0.000 0.716 179 A CB -0.892 18.175 19.000 0.112 0.000 0.794 179 A HN 1.032 nan 8.150 nan 0.000 0.465 180 A N 0.620 123.281 122.820 -0.265 0.000 2.498 180 A HA 0.440 4.760 4.320 -0.000 0.000 0.239 180 A C 0.359 177.875 177.584 -0.114 0.000 1.068 180 A CA 0.076 51.869 52.037 -0.407 0.000 0.766 180 A CB 0.230 18.778 19.000 -0.754 0.000 1.003 180 A HN 0.288 nan 8.150 nan 0.000 0.497 181 K N 0.779 121.181 120.400 0.002 0.000 2.211 181 K HA 0.358 4.678 4.320 -0.000 0.000 0.237 181 K C -0.315 176.293 176.600 0.014 0.000 1.002 181 K CA -1.189 55.112 56.287 0.023 0.000 0.885 181 K CB 0.818 33.358 32.500 0.066 0.000 1.136 181 K HN 0.609 nan 8.250 nan 0.000 0.448 182 K N 0.372 120.780 120.400 0.013 0.000 2.419 182 K HA 0.143 4.463 4.320 -0.000 0.000 0.282 182 K C 0.721 177.337 176.600 0.027 0.000 1.056 182 K CA 1.408 57.702 56.287 0.011 0.000 1.035 182 K CB -0.653 31.852 32.500 0.009 0.000 0.921 182 K HN 0.757 nan 8.250 nan 0.000 0.472 183 G N 3.005 111.822 108.800 0.028 0.000 2.195 183 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.224 183 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.224 183 G C -0.305 174.635 174.900 0.066 0.000 0.990 183 G CA 0.016 45.140 45.100 0.041 0.000 0.639 183 G HN 0.654 nan 8.290 nan 0.000 0.514 184 D N 0.154 120.607 120.400 0.087 0.000 2.358 184 D HA 0.563 5.202 4.640 -0.000 0.000 0.244 184 D C 0.612 176.994 176.300 0.137 0.000 1.163 184 D CA 0.037 54.135 54.000 0.164 0.000 0.945 184 D CB 1.023 41.992 40.800 0.283 0.000 1.152 184 D HN 0.361 nan 8.370 nan 0.000 0.451 185 M N 0.958 120.681 119.600 0.205 0.000 2.364 185 M HA 0.416 4.896 4.480 -0.000 0.000 0.334 185 M C -1.695 174.747 176.300 0.236 0.000 1.107 185 M CA -0.666 54.733 55.300 0.164 0.000 0.988 185 M CB 1.456 34.136 32.600 0.132 0.000 1.673 185 M HN -0.019 nan 8.290 nan 0.000 0.441 186 V N 6.328 126.333 119.914 0.152 0.000 2.376 186 V HA 0.377 4.496 4.120 -0.000 0.000 0.287 186 V C -0.591 175.615 176.094 0.188 0.000 1.015 186 V CA -0.728 61.680 62.300 0.180 0.000 0.834 186 V CB 1.456 33.291 31.823 0.019 0.000 1.001 186 V HN 0.829 nan 8.190 nan 0.000 0.428 187 L N 6.378 127.746 121.223 0.242 0.000 2.278 187 L HA 0.490 4.830 4.340 -0.000 0.000 0.287 187 L C -1.124 175.910 176.870 0.274 0.000 1.072 187 L CA -0.295 54.641 54.840 0.160 0.000 0.819 187 L CB 0.596 42.656 42.059 0.002 0.000 1.176 187 L HN 0.410 nan 8.230 nan 0.000 0.435 188 L N 4.879 126.255 121.223 0.255 0.000 2.346 188 L HA 0.438 4.778 4.340 -0.000 0.000 0.274 188 L C -0.092 177.000 176.870 0.370 0.000 1.007 188 L CA -0.504 54.566 54.840 0.384 0.000 0.818 188 L CB 1.557 43.886 42.059 0.451 0.000 1.284 188 L HN 0.540 nan 8.230 nan 0.000 0.424 189 H N 1.879 121.146 119.070 0.328 0.000 2.723 189 H HA 0.115 4.670 4.556 -0.000 0.000 0.294 189 H C 0.996 176.582 175.328 0.430 0.000 1.079 189 H CA 0.184 56.413 56.048 0.302 0.000 1.411 189 H CB 1.593 31.514 29.762 0.265 0.000 1.439 189 H HN 0.896 nan 8.280 nan 0.000 0.474 190 G N 3.135 112.176 108.800 0.401 0.000 2.442 190 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.219 190 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.219 190 G C 0.643 175.785 174.900 0.404 0.000 1.141 190 G CA 1.149 46.447 45.100 0.331 0.000 0.763 190 G HN 0.757 nan 8.290 nan 0.000 0.554 191 C N -5.085 114.446 119.300 0.385 0.000 3.259 191 C HA 0.504 4.964 4.460 -0.000 0.000 0.344 191 C C 0.344 175.537 174.990 0.339 0.000 1.401 191 C CA -1.076 58.156 59.018 0.356 0.000 1.219 191 C CB 0.617 28.513 27.740 0.260 0.000 1.521 191 C HN 0.845 nan 8.230 nan 0.000 0.455 192 C N 2.407 121.866 119.300 0.264 0.000 2.749 192 C HA -0.129 4.331 4.460 -0.000 0.000 0.241 192 C C 0.593 175.686 174.990 0.172 0.000 1.269 192 C CA 1.137 60.251 59.018 0.160 0.000 2.527 192 C CB -3.130 24.633 27.740 0.039 0.000 1.569 192 C HN 1.156 nan 8.230 nan 0.000 0.405 193 H N 2.400 121.524 119.070 0.090 0.000 3.145 193 H HA 0.045 4.601 4.556 -0.000 0.000 0.288 193 H C 0.562 175.853 175.328 -0.061 0.000 0.969 193 H CA 0.985 57.003 56.048 -0.049 0.000 1.444 193 H CB 0.447 30.128 29.762 -0.136 0.000 1.500 193 H HN 0.721 nan 8.280 nan 0.000 0.552 194 N N 7.243 125.746 118.700 -0.327 0.000 2.426 194 N HA 0.117 4.857 4.740 -0.000 0.000 0.275 194 N C -1.923 173.347 175.510 -0.401 0.000 1.019 194 N CA -2.240 50.699 53.050 -0.186 0.000 0.941 194 N CB 1.632 40.117 38.487 -0.003 0.000 1.123 194 N HN 0.362 nan 8.380 nan 0.000 0.486 195 P HA 0.012 nan 4.420 nan 0.000 0.239 195 P C 1.012 178.242 177.300 -0.117 0.000 1.188 195 P CA 0.671 63.637 63.100 -0.223 0.000 0.794 195 P CB 0.213 31.778 31.700 -0.224 0.000 0.937 196 T N -2.768 111.740 114.554 -0.077 0.000 2.684 196 T HA -0.020 4.329 4.350 -0.000 0.000 0.267 196 T C 1.878 176.504 174.700 -0.122 0.000 1.036 196 T CA 2.128 64.099 62.100 -0.214 0.000 1.148 196 T CB -1.542 67.138 68.868 -0.313 0.000 0.863 196 T HN 0.236 nan 8.240 nan 0.000 0.436 197 G N 1.403 110.184 108.800 -0.031 0.000 2.199 197 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.254 197 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.254 197 G C 0.288 174.969 174.900 -0.364 0.000 0.982 197 G CA 0.115 45.136 45.100 -0.131 0.000 0.632 197 G HN 1.358 nan 8.290 nan 0.000 0.529 198 A N 0.260 122.889 122.820 -0.318 0.000 2.363 198 A HA 0.678 4.998 4.320 -0.000 0.000 0.270 198 A C 0.248 177.891 177.584 0.098 0.000 1.121 198 A CA -0.010 51.955 52.037 -0.121 0.000 0.800 198 A CB 0.361 19.413 19.000 0.086 0.000 1.052 198 A HN 0.400 nan 8.150 nan 0.000 0.493 199 N N 1.062 119.819 118.700 0.096 0.000 2.321 199 N HA 0.460 5.199 4.740 -0.000 0.000 0.290 199 N C -1.148 174.392 175.510 0.050 0.000 1.212 199 N CA -0.568 52.575 53.050 0.155 0.000 0.767 199 N CB 1.553 40.162 38.487 0.202 0.000 1.494 199 N HN 0.547 nan 8.380 nan 0.000 0.479 200 L N 0.977 122.211 121.223 0.019 0.000 2.371 200 L HA 0.303 4.643 4.340 -0.000 0.000 0.272 200 L C 1.301 178.150 176.870 -0.036 0.000 1.124 200 L CA -0.428 54.290 54.840 -0.204 0.000 0.816 200 L CB 0.625 42.282 42.059 -0.671 0.000 1.129 200 L HN 0.617 nan 8.230 nan 0.000 0.448 201 T N -0.989 113.508 114.554 -0.094 0.000 2.874 201 T HA 0.202 4.551 4.350 -0.000 0.000 0.281 201 T C 0.939 175.746 174.700 0.178 0.000 0.994 201 T CA -0.825 61.301 62.100 0.044 0.000 1.015 201 T CB 1.361 70.204 68.868 -0.042 0.000 1.028 201 T HN 0.410 nan 8.240 nan 0.000 0.523 202 L N 0.639 121.998 121.223 0.227 0.000 2.081 202 L HA -0.077 4.263 4.340 -0.000 0.000 0.212 202 L C 2.143 179.122 176.870 0.182 0.000 1.080 202 L CA 1.855 56.852 54.840 0.261 0.000 0.754 202 L CB -1.004 41.132 42.059 0.127 0.000 0.893 202 L HN 0.746 nan 8.230 nan 0.000 0.433 203 D N -1.158 119.280 120.400 0.063 0.000 2.144 203 D HA -0.189 4.451 4.640 -0.000 0.000 0.200 203 D C 2.084 178.355 176.300 -0.048 0.000 0.978 203 D CA 1.083 55.089 54.000 0.009 0.000 0.833 203 D CB 0.120 40.899 40.800 -0.034 0.000 0.961 203 D HN 0.552 nan 8.370 nan 0.000 0.470 204 Q N -0.958 118.721 119.800 -0.201 0.000 2.172 204 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 204 Q C 2.035 177.970 176.000 -0.108 0.000 0.964 204 Q CA 0.693 56.194 55.803 -0.503 0.000 0.855 204 Q CB -0.027 28.082 28.738 -1.047 0.000 0.918 204 Q HN 0.412 nan 8.270 nan 0.000 0.444 205 W N 0.632 121.920 121.300 -0.019 0.000 2.388 205 W HA -0.129 4.530 4.660 -0.000 0.000 0.294 205 W C 2.475 179.031 176.519 0.062 0.000 1.212 205 W CA 0.930 58.309 57.345 0.056 0.000 1.271 205 W CB -0.075 29.411 29.460 0.043 0.000 1.126 205 W HN 0.146 nan 8.180 nan 0.000 0.535 206 A N 0.259 123.245 122.820 0.277 0.000 1.902 206 A HA -0.241 4.078 4.320 -0.000 0.000 0.217 206 A C 1.748 179.427 177.584 0.160 0.000 1.181 206 A CA 1.909 54.052 52.037 0.177 0.000 0.623 206 A CB -0.733 18.336 19.000 0.116 0.000 0.818 206 A HN 0.370 nan 8.150 nan 0.000 0.443 207 E N -0.554 119.754 120.200 0.179 0.000 2.072 207 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 207 E C 1.869 178.570 176.600 0.169 0.000 0.985 207 E CA 0.877 57.392 56.400 0.193 0.000 0.801 207 E CB -0.179 29.713 29.700 0.321 0.000 0.750 207 E HN 0.492 nan 8.360 nan 0.000 0.452 208 I N 1.258 121.960 120.570 0.220 0.000 2.264 208 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 208 I C 2.470 178.653 176.117 0.109 0.000 1.111 208 I CA 1.077 62.450 61.300 0.122 0.000 1.382 208 I CB -1.394 36.680 38.000 0.123 0.000 1.060 208 I HN 0.020 nan 8.210 nan 0.000 0.418 209 A N 0.258 123.176 122.820 0.163 0.000 1.883 209 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 209 A C 2.576 180.200 177.584 0.067 0.000 1.186 209 A CA 2.273 54.385 52.037 0.124 0.000 0.624 209 A CB -0.823 18.255 19.000 0.130 0.000 0.822 209 A HN 0.434 nan 8.150 nan 0.000 0.444 210 S N -0.113 115.623 115.700 0.061 0.000 2.382 210 S HA -0.101 4.369 4.470 -0.000 0.000 0.228 210 S C 1.786 176.388 174.600 0.003 0.000 1.027 210 S CA 1.333 59.552 58.200 0.031 0.000 0.991 210 S CB -0.352 62.869 63.200 0.034 0.000 0.823 210 S HN 0.492 nan 8.310 nan 0.000 0.469 211 I N 1.725 122.288 120.570 -0.012 0.000 2.202 211 I HA -0.104 4.066 4.170 -0.000 0.000 0.242 211 I C 2.154 178.235 176.117 -0.059 0.000 1.091 211 I CA 1.212 62.479 61.300 -0.056 0.000 1.368 211 I CB -1.536 36.402 38.000 -0.104 0.000 1.058 211 I HN 0.282 nan 8.210 nan 0.000 0.410 212 L N 0.375 121.574 121.223 -0.040 0.000 2.083 212 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 212 L C 2.556 179.413 176.870 -0.021 0.000 1.083 212 L CA 1.290 56.108 54.840 -0.037 0.000 0.752 212 L CB -0.599 41.459 42.059 -0.002 0.000 0.899 212 L HN 0.285 nan 8.230 nan 0.000 0.433 213 E N 0.345 120.542 120.200 -0.005 0.000 2.051 213 E HA -0.286 4.064 4.350 -0.000 0.000 0.192 213 E C 2.156 178.749 176.600 -0.011 0.000 0.991 213 E CA 1.443 57.842 56.400 -0.002 0.000 0.799 213 E CB -0.058 29.646 29.700 0.007 0.000 0.748 213 E HN 0.352 nan 8.360 nan 0.000 0.449 214 K N 0.640 121.029 120.400 -0.018 0.000 2.026 214 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 214 K C 2.297 178.879 176.600 -0.031 0.000 1.048 214 K CA 2.033 58.307 56.287 -0.023 0.000 0.929 214 K CB -0.153 32.331 32.500 -0.028 0.000 0.713 214 K HN 0.182 nan 8.250 nan 0.000 0.439 215 T N -3.133 111.393 114.554 -0.047 0.000 2.951 215 T HA 0.080 4.430 4.350 -0.000 0.000 0.268 215 T C 1.436 176.112 174.700 -0.041 0.000 1.073 215 T CA 0.811 62.877 62.100 -0.057 0.000 1.134 215 T CB -0.374 68.433 68.868 -0.103 0.000 0.884 215 T HN 0.460 nan 8.240 nan 0.000 0.479 216 G N 1.401 110.182 108.800 -0.031 0.000 2.147 216 G HA2 0.024 3.984 3.960 -0.000 0.000 0.244 216 G HA3 0.024 3.984 3.960 -0.000 0.000 0.244 216 G C 0.155 175.046 174.900 -0.016 0.000 1.005 216 G CA -0.013 45.077 45.100 -0.016 0.000 0.713 216 G HN 1.179 nan 8.290 nan 0.000 0.515 217 A N -0.639 122.161 122.820 -0.034 0.000 2.316 217 A HA 0.789 5.109 4.320 -0.000 0.000 0.284 217 A C 0.220 177.801 177.584 -0.004 0.000 1.115 217 A CA -0.342 51.676 52.037 -0.031 0.000 0.812 217 A CB 1.081 20.023 19.000 -0.097 0.000 1.064 217 A HN 1.458 nan 8.150 nan 0.000 0.489 218 L N 3.487 124.721 121.223 0.019 0.000 2.260 218 L HA 0.500 4.840 4.340 -0.000 0.000 0.289 218 L C -2.405 174.493 176.870 0.046 0.000 1.057 218 L CA -1.884 52.975 54.840 0.032 0.000 0.811 218 L CB 0.885 42.967 42.059 0.039 0.000 1.184 218 L HN 0.316 nan 8.230 nan 0.000 0.429 219 P HA 0.242 nan 4.420 nan 0.000 0.282 219 P C -1.360 175.983 177.300 0.073 0.000 1.262 219 P CA -0.308 62.836 63.100 0.074 0.000 0.773 219 P CB 1.072 32.822 31.700 0.084 0.000 0.879 220 L N 5.555 126.829 121.223 0.085 0.000 2.324 220 L HA 0.458 4.798 4.340 -0.000 0.000 0.274 220 L C -1.036 175.879 176.870 0.074 0.000 1.012 220 L CA -0.337 54.541 54.840 0.064 0.000 0.859 220 L CB 0.119 42.208 42.059 0.050 0.000 1.224 220 L HN 0.236 nan 8.230 nan 0.000 0.429 221 I N 4.178 124.790 120.570 0.069 0.000 2.325 221 I HA 0.241 4.411 4.170 -0.000 0.000 0.291 221 I C -0.202 175.939 176.117 0.039 0.000 1.019 221 I CA -0.334 61.016 61.300 0.084 0.000 1.302 221 I CB 1.096 39.139 38.000 0.072 0.000 1.401 221 I HN 0.530 nan 8.210 nan 0.000 0.485 222 D N 7.553 127.962 120.400 0.015 0.000 2.380 222 D HA 0.239 4.879 4.640 -0.000 0.000 0.230 222 D C -1.022 175.270 176.300 -0.013 0.000 1.154 222 D CA -0.320 53.656 54.000 -0.041 0.000 0.859 222 D CB 1.136 41.845 40.800 -0.151 0.000 1.045 222 D HN 0.225 nan 8.370 nan 0.000 0.495 223 L N 4.086 125.302 121.223 -0.013 0.000 2.387 223 L HA 0.530 4.870 4.340 -0.000 0.000 0.259 223 L C 0.521 177.359 176.870 -0.053 0.000 1.050 223 L CA -0.212 54.634 54.840 0.009 0.000 0.922 223 L CB 1.040 43.113 42.059 0.024 0.000 1.280 223 L HN 0.462 nan 8.230 nan 0.000 0.449 224 A N 3.361 126.097 122.820 -0.141 0.000 2.288 224 A HA 0.226 4.545 4.320 -0.000 0.000 0.216 224 A C 0.288 177.573 177.584 -0.499 0.000 1.199 224 A CA 0.318 52.128 52.037 -0.378 0.000 0.891 224 A CB 0.089 18.692 19.000 -0.662 0.000 0.923 224 A HN 0.580 nan 8.150 nan 0.000 0.500 225 Y N 0.442 120.742 120.300 -0.001 0.000 2.699 225 Y HA 0.321 4.871 4.550 -0.000 0.000 0.282 225 Y C 0.564 176.592 175.900 0.212 0.000 1.058 225 Y CA -0.712 57.406 58.100 0.031 0.000 1.194 225 Y CB 0.033 38.452 38.460 -0.068 0.000 1.193 225 Y HN 0.359 nan 8.280 nan 0.000 0.562 226 Q N 0.924 120.886 119.800 0.271 0.000 2.262 226 Q HA 0.365 4.705 4.340 -0.000 0.000 0.272 226 Q C 1.030 177.148 176.000 0.197 0.000 1.076 226 Q CA 1.208 57.137 55.803 0.210 0.000 0.905 226 Q CB 0.239 29.067 28.738 0.149 0.000 1.182 226 Q HN 0.824 nan 8.270 nan 0.000 0.390 227 G N 3.383 112.245 108.800 0.104 0.000 2.201 227 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.212 227 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.212 227 G C 0.086 174.869 174.900 -0.196 0.000 0.994 227 G CA -0.008 45.026 45.100 -0.109 0.000 0.644 227 G HN 0.650 nan 8.290 nan 0.000 0.508 228 F N 1.348 121.285 119.950 -0.020 0.000 2.731 228 F HA 0.399 4.925 4.527 -0.000 0.000 0.298 228 F C 2.330 178.118 175.800 -0.021 0.000 1.106 228 F CA 1.034 59.017 58.000 -0.028 0.000 1.329 228 F CB 0.327 39.342 39.000 0.026 0.000 1.100 228 F HN 0.294 nan 8.300 nan 0.000 0.592 229 G N -0.267 108.632 108.800 0.166 0.000 2.558 229 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.218 229 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.218 229 G C 1.016 175.951 174.900 0.058 0.000 1.567 229 G CA 0.579 45.749 45.100 0.117 0.000 0.950 229 G HN 0.120 nan 8.290 nan 0.000 0.517 230 D N -0.028 120.398 120.400 0.044 0.000 2.423 230 D HA 0.331 4.971 4.640 -0.000 0.000 0.208 230 D C 1.097 177.382 176.300 -0.025 0.000 1.068 230 D CA 1.013 55.022 54.000 0.014 0.000 0.860 230 D CB 1.828 42.647 40.800 0.030 0.000 0.992 230 D HN 0.522 nan 8.370 nan 0.000 0.504 234 E N 1.252 121.434 120.200 -0.030 0.000 2.047 234 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 234 E C 1.586 178.175 176.600 -0.018 0.000 0.987 234 E CA 1.522 57.910 56.400 -0.021 0.000 0.799 234 E CB 0.130 29.816 29.700 -0.024 0.000 0.752 234 E HN 0.421 nan 8.360 nan 0.000 0.449 235 E N 1.101 121.293 120.200 -0.014 0.000 2.110 235 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 235 E C 1.615 178.224 176.600 0.015 0.000 0.988 235 E CA 1.294 57.694 56.400 0.001 0.000 0.804 235 E CB -0.145 29.560 29.700 0.009 0.000 0.745 235 E HN 0.192 nan 8.360 nan 0.000 0.458 236 D N -0.394 120.021 120.400 0.026 0.000 2.269 236 D HA -0.033 4.607 4.640 -0.000 0.000 0.208 236 D C 1.452 177.763 176.300 0.019 0.000 0.963 236 D CA 1.163 55.198 54.000 0.058 0.000 0.864 236 D CB -0.108 40.746 40.800 0.090 0.000 0.936 236 D HN 0.224 nan 8.370 nan 0.000 0.505 237 A N 0.443 123.254 122.820 -0.015 0.000 2.132 237 A HA 0.349 4.669 4.320 -0.000 0.000 0.213 237 A C 2.185 179.693 177.584 -0.126 0.000 1.154 237 A CA 0.948 52.951 52.037 -0.056 0.000 0.753 237 A CB -0.246 18.735 19.000 -0.032 0.000 0.826 237 A HN 0.147 nan 8.150 nan 0.000 0.469 238 A N 0.253 123.006 122.820 -0.112 0.000 1.896 238 A HA -0.094 4.225 4.320 -0.000 0.000 0.220 238 A C 2.394 179.793 177.584 -0.309 0.000 1.206 238 A CA 2.312 54.262 52.037 -0.146 0.000 0.647 238 A CB -1.487 17.466 19.000 -0.078 0.000 0.828 238 A HN 0.785 nan 8.150 nan 0.000 0.455 239 G N -1.783 106.687 108.800 -0.551 0.000 2.418 239 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.217 239 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.217 239 G C 1.568 175.839 174.900 -1.048 0.000 1.158 239 G CA 1.678 45.969 45.100 -1.348 0.000 0.771 239 G HN 0.465 nan 8.290 nan 0.000 0.545 240 T N 0.650 114.815 114.554 -0.649 0.000 2.746 240 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 240 T C 2.484 177.038 174.700 -0.243 0.000 1.039 240 T CA 1.158 63.032 62.100 -0.376 0.000 1.142 240 T CB -0.139 68.608 68.868 -0.200 0.000 0.866 240 T HN 0.271 nan 8.240 nan 0.000 0.444 241 R N 0.371 120.746 120.500 -0.208 0.000 2.115 241 R HA 0.114 4.454 4.340 -0.000 0.000 0.230 241 R C 2.452 178.685 176.300 -0.112 0.000 1.111 241 R CA 0.741 56.764 56.100 -0.128 0.000 0.976 241 R CB -0.450 29.791 30.300 -0.098 0.000 0.870 241 R HN 0.331 nan 8.270 nan 0.000 0.445 242 L N 0.683 121.816 121.223 -0.150 0.000 2.056 242 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 242 L C 1.980 178.821 176.870 -0.048 0.000 1.078 242 L CA 1.189 55.980 54.840 -0.081 0.000 0.749 242 L CB -0.069 41.951 42.059 -0.066 0.000 0.901 242 L HN 0.104 nan 8.230 nan 0.000 0.433 243 I N 0.482 121.003 120.570 -0.080 0.000 2.226 243 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 243 I C 2.827 178.934 176.117 -0.018 0.000 1.100 243 I CA 1.484 62.775 61.300 -0.016 0.000 1.374 243 I CB -1.742 36.249 38.000 -0.015 0.000 1.057 243 I HN 0.340 nan 8.210 nan 0.000 0.413 244 A N 1.038 123.831 122.820 -0.045 0.000 1.978 244 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 244 A C 2.467 180.039 177.584 -0.020 0.000 1.170 244 A CA 2.225 54.244 52.037 -0.031 0.000 0.636 244 A CB -0.650 18.324 19.000 -0.043 0.000 0.810 244 A HN 0.582 nan 8.150 nan 0.000 0.448 245 S N -0.921 114.766 115.700 -0.021 0.000 2.458 245 S HA 0.031 4.501 4.470 -0.000 0.000 0.223 245 S C 1.801 176.400 174.600 -0.002 0.000 1.019 245 S CA 0.616 58.809 58.200 -0.012 0.000 0.937 245 S CB -0.143 63.048 63.200 -0.015 0.000 0.788 245 S HN 0.644 nan 8.310 nan 0.000 0.511 246 R N 0.030 120.533 120.500 0.005 0.000 2.225 246 R HA 0.357 4.697 4.340 -0.000 0.000 0.194 246 R C -0.300 176.009 176.300 0.015 0.000 0.957 246 R CA 0.178 56.287 56.100 0.014 0.000 1.042 246 R CB 0.186 30.501 30.300 0.026 0.000 1.004 246 R HN 0.351 nan 8.270 nan 0.000 0.509 247 I N 3.325 123.904 120.570 0.015 0.000 2.336 247 I HA 0.166 4.336 4.170 -0.000 0.000 0.292 247 I C -1.460 174.663 176.117 0.010 0.000 0.991 247 I CA -2.848 58.462 61.300 0.016 0.000 1.227 247 I CB 1.198 39.213 38.000 0.025 0.000 1.366 247 I HN -0.156 nan 8.210 nan 0.000 0.466 248 P HA -0.067 nan 4.420 nan 0.000 0.218 248 P C 0.076 177.380 177.300 0.006 0.000 1.149 248 P CA 1.194 64.298 63.100 0.006 0.000 0.817 248 P CB 0.787 32.490 31.700 0.005 0.000 0.785 249 E N -0.166 120.040 120.200 0.010 0.000 2.191 249 E HA 0.490 4.840 4.350 -0.000 0.000 0.263 249 E C -1.180 175.430 176.600 0.017 0.000 0.881 249 E CA -0.721 55.686 56.400 0.012 0.000 0.757 249 E CB 2.560 32.268 29.700 0.013 0.000 1.147 249 E HN -0.192 nan 8.360 nan 0.000 0.414 250 V N 3.445 123.368 119.914 0.015 0.000 2.932 250 V HA 0.360 4.480 4.120 -0.000 0.000 0.307 250 V C -1.174 174.931 176.094 0.019 0.000 1.147 250 V CA -0.897 61.415 62.300 0.020 0.000 0.951 250 V CB 1.944 33.775 31.823 0.013 0.000 1.031 250 V HN 0.482 nan 8.190 nan 0.000 0.426 251 L N 4.839 126.079 121.223 0.027 0.000 2.322 251 L HA 0.661 5.001 4.340 -0.000 0.000 0.281 251 L C -0.471 176.415 176.870 0.026 0.000 1.014 251 L CA -0.112 54.744 54.840 0.027 0.000 0.815 251 L CB 1.534 43.614 42.059 0.034 0.000 1.247 251 L HN 0.480 nan 8.230 nan 0.000 0.421 252 I N 2.612 123.193 120.570 0.018 0.000 2.466 252 I HA 0.653 4.823 4.170 -0.000 0.000 0.289 252 I C -0.288 175.838 176.117 0.015 0.000 1.026 252 I CA -0.761 60.547 61.300 0.013 0.000 1.078 252 I CB 2.085 40.083 38.000 -0.003 0.000 1.249 252 I HN 0.655 nan 8.210 nan 0.000 0.429 253 A N 5.305 128.134 122.820 0.016 0.000 2.316 253 A HA 0.843 5.163 4.320 -0.000 0.000 0.324 253 A C -0.174 177.411 177.584 0.002 0.000 1.375 253 A CA -0.424 51.626 52.037 0.020 0.000 0.882 253 A CB 0.682 19.703 19.000 0.035 0.000 1.152 253 A HN 0.779 nan 8.150 nan 0.000 0.512 254 A N 1.788 124.609 122.820 0.002 0.000 2.306 254 A HA 0.827 5.147 4.320 -0.000 0.000 0.330 254 A C 0.273 177.854 177.584 -0.006 0.000 1.146 254 A CA -0.285 51.748 52.037 -0.007 0.000 0.827 254 A CB 1.066 20.063 19.000 -0.005 0.000 1.178 254 A HN 1.289 nan 8.150 nan 0.000 0.490 255 S N -0.345 115.338 115.700 -0.028 0.000 2.526 255 S HA 0.429 4.899 4.470 -0.000 0.000 0.293 255 S C -0.012 174.600 174.600 0.020 0.000 1.092 255 S CA -0.537 57.639 58.200 -0.041 0.000 0.980 255 S CB 1.076 64.187 63.200 -0.147 0.000 1.048 255 S HN 0.771 nan 8.310 nan 0.000 0.483 256 C N 2.787 122.108 119.300 0.035 0.000 3.038 256 C HA 0.263 4.722 4.460 -0.000 0.000 0.279 256 C C 2.460 177.495 174.990 0.076 0.000 1.276 256 C CA -0.190 58.912 59.018 0.140 0.000 1.697 256 C CB -1.334 26.361 27.740 -0.077 0.000 2.032 256 C HN 0.888 nan 8.230 nan 0.000 0.636 257 S N 2.282 117.931 115.700 -0.084 0.000 2.359 257 S HA -0.214 4.256 4.470 -0.000 0.000 0.222 257 S C 1.873 176.123 174.600 -0.583 0.000 1.038 257 S CA 1.780 59.813 58.200 -0.277 0.000 1.051 257 S CB -0.088 62.986 63.200 -0.209 0.000 0.944 257 S HN 0.653 nan 8.310 nan 0.000 0.433 258 K N 2.004 122.161 120.400 -0.404 0.000 2.005 258 K HA 0.038 4.357 4.320 -0.000 0.000 0.206 258 K C 1.836 178.538 176.600 0.170 0.000 1.044 258 K CA 1.232 57.343 56.287 -0.294 0.000 0.942 258 K CB -0.391 31.906 32.500 -0.338 0.000 0.727 258 K HN 0.395 nan 8.250 nan 0.000 0.439 259 N N 0.328 119.244 118.700 0.360 0.000 2.443 259 N HA -0.146 4.594 4.740 -0.000 0.000 0.184 259 N C 0.892 176.532 175.510 0.217 0.000 1.037 259 N CA 1.297 54.603 53.050 0.427 0.000 0.896 259 N CB -0.276 38.430 38.487 0.364 0.000 0.959 259 N HN 0.179 nan 8.380 nan 0.000 0.442 260 F N -0.822 119.263 119.950 0.225 0.000 2.724 260 F HA 0.397 4.924 4.527 -0.000 0.000 0.306 260 F C 1.683 177.527 175.800 0.073 0.000 1.100 260 F CA 0.182 58.272 58.000 0.150 0.000 1.255 260 F CB 0.322 39.279 39.000 -0.072 0.000 1.072 260 F HN 0.170 nan 8.300 nan 0.000 0.589 261 G N 2.163 111.029 108.800 0.109 0.000 2.198 261 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.260 261 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.260 261 G C 0.485 175.432 174.900 0.078 0.000 1.025 261 G CA 0.512 45.644 45.100 0.052 0.000 0.769 261 G HN 0.592 nan 8.290 nan 0.000 0.507 262 I N -3.326 117.227 120.570 -0.027 0.000 3.376 262 I HA 0.477 4.647 4.170 -0.000 0.000 0.347 262 I C 1.562 177.704 176.117 0.042 0.000 1.453 262 I CA -1.299 60.032 61.300 0.051 0.000 1.044 262 I CB -0.352 37.654 38.000 0.009 0.000 1.668 262 I HN 0.018 nan 8.210 nan 0.000 0.490 263 Y N 2.635 122.993 120.300 0.096 0.000 2.002 263 Y HA -0.330 4.220 4.550 -0.000 0.000 0.268 263 Y C 2.846 178.777 175.900 0.053 0.000 1.177 263 Y CA 2.573 60.718 58.100 0.075 0.000 1.111 263 Y CB -0.660 37.853 38.460 0.088 0.000 0.952 263 Y HN 0.449 nan 8.280 nan 0.000 0.491 264 R N 0.525 121.172 120.500 0.246 0.000 2.285 264 R HA -0.091 4.249 4.340 -0.000 0.000 0.213 264 R C 1.201 177.549 176.300 0.081 0.000 1.068 264 R CA 1.385 57.565 56.100 0.133 0.000 1.004 264 R CB -0.388 29.976 30.300 0.107 0.000 0.873 264 R HN 0.336 nan 8.270 nan 0.000 0.467 265 E N 1.286 121.530 120.200 0.074 0.000 2.285 265 E HA -0.021 4.329 4.350 -0.000 0.000 0.194 265 E C -0.121 176.474 176.600 -0.008 0.000 0.997 265 E CA 0.171 56.593 56.400 0.037 0.000 0.845 265 E CB 0.069 29.788 29.700 0.033 0.000 0.782 265 E HN 0.193 nan 8.360 nan 0.000 0.491 266 R N 0.562 121.061 120.500 -0.001 0.000 3.076 266 R HA -0.090 4.250 4.340 -0.000 0.000 0.261 266 R C -0.824 175.439 176.300 -0.061 0.000 0.930 266 R CA 0.452 56.541 56.100 -0.019 0.000 0.649 266 R CB -3.258 27.026 30.300 -0.026 0.000 1.350 266 R HN 0.018 nan 8.270 nan 0.000 0.453 267 T N -0.104 114.407 114.554 -0.071 0.000 2.792 267 T HA 0.799 5.149 4.350 -0.000 0.000 0.280 267 T C 0.641 175.337 174.700 -0.007 0.000 0.990 267 T CA 0.092 62.129 62.100 -0.105 0.000 0.960 267 T CB 2.296 71.033 68.868 -0.218 0.000 0.939 267 T HN 0.613 nan 8.240 nan 0.000 0.439 268 G N 0.473 109.313 108.800 0.066 0.000 2.606 268 G HA2 0.678 4.638 3.960 -0.000 0.000 0.300 268 G HA3 0.678 4.638 3.960 -0.000 0.000 0.300 268 G C -1.252 173.760 174.900 0.187 0.000 1.360 268 G CA -0.398 44.769 45.100 0.112 0.000 0.783 268 G HN 1.236 nan 8.290 nan 0.000 0.484 269 C N -1.054 118.316 119.300 0.117 0.000 3.241 269 C HA 0.797 5.257 4.460 -0.000 0.000 0.348 269 C C -0.998 174.024 174.990 0.054 0.000 1.180 269 C CA -1.017 58.065 59.018 0.107 0.000 1.273 269 C CB 0.783 28.558 27.740 0.060 0.000 1.620 269 C HN 0.970 nan 8.230 nan 0.000 0.510 270 L N 2.662 123.920 121.223 0.059 0.000 2.287 270 L HA 0.680 5.020 4.340 -0.000 0.000 0.287 270 L C -1.044 175.841 176.870 0.024 0.000 1.022 270 L CA -0.663 54.204 54.840 0.044 0.000 0.814 270 L CB 1.281 43.375 42.059 0.058 0.000 1.217 270 L HN 0.812 nan 8.230 nan 0.000 0.420 271 L N 4.939 126.168 121.223 0.010 0.000 2.313 271 L HA 0.584 4.924 4.340 -0.000 0.000 0.283 271 L C -0.067 176.807 176.870 0.007 0.000 1.013 271 L CA -0.407 54.432 54.840 -0.002 0.000 0.816 271 L CB 1.801 43.849 42.059 -0.018 0.000 1.236 271 L HN 0.661 nan 8.230 nan 0.000 0.419 272 A N 4.848 127.672 122.820 0.008 0.000 2.267 272 A HA 0.689 5.009 4.320 -0.000 0.000 0.315 272 A C -0.917 176.670 177.584 0.004 0.000 1.297 272 A CA -0.480 51.563 52.037 0.011 0.000 0.865 272 A CB 0.487 19.496 19.000 0.015 0.000 1.165 272 A HN 0.487 nan 8.150 nan 0.000 0.513 273 L N 2.756 123.981 121.223 0.003 0.000 2.260 273 L HA 0.430 4.770 4.340 -0.000 0.000 0.289 273 L C -0.058 176.813 176.870 0.003 0.000 1.057 273 L CA 0.227 55.066 54.840 -0.000 0.000 0.811 273 L CB 0.605 42.662 42.059 -0.003 0.000 1.184 273 L HN 0.739 nan 8.230 nan 0.000 0.429 274 C N 0.914 120.215 119.300 0.001 0.000 2.505 274 C HA 0.697 5.157 4.460 -0.000 0.000 0.358 274 C C 1.711 176.702 174.990 0.001 0.000 1.226 274 C CA -0.475 58.544 59.018 0.002 0.000 1.900 274 C CB 1.426 29.167 27.740 0.002 0.000 2.306 274 C HN 0.936 nan 8.230 nan 0.000 0.512 275 A N 0.165 122.986 122.820 0.001 0.000 2.014 275 A HA 0.156 4.476 4.320 -0.000 0.000 0.218 275 A C 0.326 177.910 177.584 -0.000 0.000 1.163 275 A CA 1.739 53.777 52.037 0.001 0.000 0.652 275 A CB -0.473 18.527 19.000 0.001 0.000 0.808 275 A HN 1.020 nan 8.150 nan 0.000 0.449 276 D N -5.150 115.250 120.400 -0.001 0.000 2.639 276 D HA 0.547 5.187 4.640 -0.000 0.000 0.271 276 D C 0.421 176.720 176.300 -0.002 0.000 1.254 276 D CA -0.078 53.922 54.000 -0.001 0.000 0.810 276 D CB 0.855 41.654 40.800 -0.002 0.000 1.351 276 D HN 0.008 nan 8.370 nan 0.000 0.427 277 A N 0.511 123.330 122.820 -0.002 0.000 1.940 277 A HA 0.090 4.409 4.320 -0.000 0.000 0.219 277 A C 2.184 179.766 177.584 -0.002 0.000 1.176 277 A CA 2.437 54.473 52.037 -0.002 0.000 0.631 277 A CB -1.345 17.655 19.000 -0.001 0.000 0.814 277 A HN 0.790 nan 8.150 nan 0.000 0.446 278 A N -0.912 121.906 122.820 -0.004 0.000 1.908 278 A HA -0.112 4.207 4.320 -0.000 0.000 0.218 278 A C 2.310 179.890 177.584 -0.007 0.000 1.181 278 A CA 2.371 54.405 52.037 -0.005 0.000 0.627 278 A CB -1.257 17.739 19.000 -0.006 0.000 0.818 278 A HN 0.452 nan 8.150 nan 0.000 0.445 279 T N -0.868 113.683 114.554 -0.005 0.000 2.777 279 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 279 T C 2.070 176.768 174.700 -0.004 0.000 1.040 279 T CA 1.127 63.224 62.100 -0.005 0.000 1.141 279 T CB -0.241 68.625 68.868 -0.003 0.000 0.868 279 T HN 0.462 nan 8.240 nan 0.000 0.444 280 R N 1.051 121.550 120.500 -0.002 0.000 2.091 280 R HA -0.131 4.209 4.340 -0.000 0.000 0.238 280 R C 2.131 178.431 176.300 0.001 0.000 1.136 280 R CA 1.376 57.476 56.100 0.000 0.000 0.959 280 R CB -0.150 30.150 30.300 0.001 0.000 0.856 280 R HN 0.324 nan 8.270 nan 0.000 0.437 281 E N 0.613 120.812 120.200 -0.002 0.000 2.110 281 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 281 E C 2.014 178.609 176.600 -0.007 0.000 0.988 281 E CA 0.699 57.098 56.400 -0.002 0.000 0.804 281 E CB -0.241 29.457 29.700 -0.004 0.000 0.745 281 E HN 0.207 nan 8.360 nan 0.000 0.458 282 L N 0.702 121.918 121.223 -0.011 0.000 2.056 282 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 282 L C 2.263 179.123 176.870 -0.016 0.000 1.078 282 L CA 1.708 56.536 54.840 -0.020 0.000 0.749 282 L CB -0.908 41.138 42.059 -0.022 0.000 0.901 282 L HN 0.044 nan 8.230 nan 0.000 0.433 283 A N -1.416 121.400 122.820 -0.006 0.000 1.873 283 A HA -0.249 4.071 4.320 -0.000 0.000 0.215 283 A C 2.235 179.827 177.584 0.012 0.000 1.186 283 A CA 1.569 53.608 52.037 0.003 0.000 0.616 283 A CB -0.591 18.413 19.000 0.007 0.000 0.823 283 A HN 0.442 nan 8.150 nan 0.000 0.442 284 Q N 0.099 119.906 119.800 0.012 0.000 2.061 284 Q HA -0.072 4.268 4.340 -0.000 0.000 0.204 284 Q C 1.946 177.960 176.000 0.025 0.000 0.984 284 Q CA 2.438 58.252 55.803 0.020 0.000 0.846 284 Q CB -1.102 27.647 28.738 0.017 0.000 0.902 284 Q HN 0.487 nan 8.270 nan 0.000 0.421 285 G N -0.125 108.684 108.800 0.014 0.000 2.421 285 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 285 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 285 G C 1.507 176.430 174.900 0.038 0.000 1.171 285 G CA 1.129 46.239 45.100 0.017 0.000 0.775 285 G HN 0.559 nan 8.290 nan 0.000 0.543 286 A N 0.471 123.298 122.820 0.012 0.000 1.978 286 A HA -0.006 4.314 4.320 -0.000 0.000 0.220 286 A C 2.467 180.115 177.584 0.107 0.000 1.170 286 A CA 1.891 53.946 52.037 0.029 0.000 0.636 286 A CB -0.333 18.663 19.000 -0.007 0.000 0.810 286 A HN 0.423 nan 8.150 nan 0.000 0.448 287 M N -0.865 118.777 119.600 0.070 0.000 2.156 287 M HA -0.053 4.427 4.480 -0.000 0.000 0.264 287 M C 2.573 178.905 176.300 0.055 0.000 1.067 287 M CA 1.265 56.603 55.300 0.063 0.000 1.131 287 M CB -0.401 32.229 32.600 0.048 0.000 1.368 287 M HN 0.440 nan 8.290 nan 0.000 0.416 288 A N 0.239 123.092 122.820 0.055 0.000 1.940 288 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 288 A C 2.026 179.617 177.584 0.011 0.000 1.176 288 A CA 1.465 53.514 52.037 0.020 0.000 0.631 288 A CB -1.029 17.984 19.000 0.022 0.000 0.814 288 A HN 0.526 nan 8.150 nan 0.000 0.446 289 F N -0.084 119.817 119.950 -0.083 0.000 2.134 289 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 289 F C 1.819 177.551 175.800 -0.114 0.000 1.097 289 F CA 1.533 59.477 58.000 -0.093 0.000 1.264 289 F CB -0.200 38.761 39.000 -0.065 0.000 1.001 289 F HN 0.165 nan 8.300 nan 0.000 0.479 290 L N 0.887 122.128 121.223 0.030 0.000 2.046 290 L HA -0.238 4.101 4.340 -0.000 0.000 0.208 290 L C 2.127 178.831 176.870 -0.276 0.000 1.077 290 L CA 1.631 56.414 54.840 -0.095 0.000 0.747 290 L CB -1.489 40.580 42.059 0.017 0.000 0.896 290 L HN 0.135 nan 8.230 nan 0.000 0.432 291 N N -0.555 117.994 118.700 -0.253 0.000 2.084 291 N HA -0.192 4.547 4.740 -0.000 0.000 0.190 291 N C 2.019 177.216 175.510 -0.522 0.000 1.030 291 N CA 1.206 54.010 53.050 -0.410 0.000 0.849 291 N CB -0.172 38.223 38.487 -0.153 0.000 1.012 291 N HN 0.238 nan 8.380 nan 0.000 0.423 292 R N 0.410 120.670 120.500 -0.399 0.000 2.091 292 R HA -0.057 4.283 4.340 -0.000 0.000 0.238 292 R C 1.093 177.137 176.300 -0.427 0.000 1.136 292 R CA 1.235 57.090 56.100 -0.408 0.000 0.959 292 R CB 0.041 30.117 30.300 -0.372 0.000 0.856 292 R HN 0.180 nan 8.270 nan 0.000 0.437 293 Q N -0.554 118.930 119.800 -0.528 0.000 2.482 293 Q HA 0.011 4.351 4.340 -0.000 0.000 0.209 293 Q C 0.983 176.786 176.000 -0.329 0.000 0.961 293 Q CA 1.024 56.550 55.803 -0.461 0.000 0.945 293 Q CB 0.871 29.244 28.738 -0.609 0.000 1.012 293 Q HN 0.401 nan 8.270 nan 0.000 0.515 294 T N -1.002 113.301 114.554 -0.418 0.000 3.056 294 T HA 0.038 4.388 4.350 -0.000 0.000 0.243 294 T C 0.337 174.893 174.700 -0.239 0.000 0.995 294 T CA 0.599 62.474 62.100 -0.376 0.000 1.091 294 T CB 0.210 68.741 68.868 -0.562 0.000 0.990 294 T HN 0.392 nan 8.240 nan 0.000 0.464 295 Y N -0.773 119.501 120.300 -0.042 0.000 3.091 295 Y HA 0.626 5.176 4.550 -0.000 0.000 0.284 295 Y C 0.711 176.615 175.900 0.006 0.000 1.048 295 Y CA -0.780 57.319 58.100 -0.001 0.000 1.290 295 Y CB -0.563 37.914 38.460 0.028 0.000 1.331 295 Y HN 0.028 nan 8.280 nan 0.000 0.597 296 S N 0.018 115.695 115.700 -0.038 0.000 4.159 296 S HA -0.293 4.177 4.470 -0.000 0.000 0.541 296 S C -0.218 174.302 174.600 -0.133 0.000 1.865 296 S CA 1.855 59.970 58.200 -0.142 0.000 4.249 296 S CB -1.438 61.775 63.200 0.022 0.000 0.215 296 S HN 0.405 nan 8.310 nan 0.000 0.455 297 F N 4.956 125.042 119.950 0.227 0.000 2.422 297 F HA 0.586 5.113 4.527 -0.000 0.000 0.333 297 F C -1.930 174.027 175.800 0.261 0.000 1.095 297 F CA -1.914 56.225 58.000 0.231 0.000 1.038 297 F CB 0.730 39.851 39.000 0.201 0.000 1.156 297 F HN 0.133 nan 8.300 nan 0.000 0.483 298 P HA 0.185 nan 4.420 nan 0.000 0.276 298 P C -2.647 174.703 177.300 0.083 0.000 1.244 298 P CA -1.606 61.579 63.100 0.142 0.000 0.801 298 P CB 0.208 32.014 31.700 0.177 0.000 1.006 299 P HA 0.005 nan 4.420 nan 0.000 0.266 299 P C 0.378 177.685 177.300 0.012 0.000 1.215 299 P CA 0.091 63.186 63.100 -0.008 0.000 0.763 299 P CB 0.377 32.034 31.700 -0.072 0.000 0.806 300 F N 3.964 123.869 119.950 -0.075 0.000 2.118 300 F HA -0.148 4.379 4.527 -0.000 0.000 0.293 300 F C 2.624 178.347 175.800 -0.128 0.000 1.102 300 F CA 1.480 59.418 58.000 -0.103 0.000 1.247 300 F CB -0.704 38.257 39.000 -0.065 0.000 1.017 300 F HN 0.399 nan 8.300 nan 0.000 0.475 301 H N -0.135 118.936 119.070 0.001 0.000 2.272 301 H HA -0.210 4.346 4.556 -0.000 0.000 0.289 301 H C 2.423 177.571 175.328 -0.299 0.000 1.100 301 H CA 2.380 58.357 56.048 -0.118 0.000 1.209 301 H CB -1.033 28.715 29.762 -0.023 0.000 1.348 301 H HN 0.374 nan 8.280 nan 0.000 0.481 302 G N -0.656 107.975 108.800 -0.283 0.000 2.422 302 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 302 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 302 G C 1.895 176.447 174.900 -0.580 0.000 1.146 302 G CA 1.038 45.913 45.100 -0.375 0.000 0.769 302 G HN 0.655 nan 8.290 nan 0.000 0.547 303 A N 0.641 123.003 122.820 -0.764 0.000 1.933 303 A HA 0.015 4.335 4.320 -0.000 0.000 0.218 303 A C 2.215 179.254 177.584 -0.907 0.000 1.175 303 A CA 2.292 53.580 52.037 -1.247 0.000 0.628 303 A CB -0.334 17.739 19.000 -1.545 0.000 0.814 303 A HN 0.339 nan 8.150 nan 0.000 0.444 304 K N 0.311 120.177 120.400 -0.891 0.000 2.097 304 K HA 0.025 4.345 4.320 -0.000 0.000 0.205 304 K C 1.566 177.878 176.600 -0.481 0.000 1.050 304 K CA 1.367 57.215 56.287 -0.732 0.000 0.938 304 K CB -0.554 31.364 32.500 -0.969 0.000 0.718 304 K HN 0.513 nan 8.250 nan 0.000 0.442 305 I N -0.182 120.078 120.570 -0.518 0.000 2.163 305 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 305 I C 1.995 177.906 176.117 -0.343 0.000 1.085 305 I CA 1.020 62.088 61.300 -0.387 0.000 1.347 305 I CB -0.262 37.508 38.000 -0.383 0.000 1.044 305 I HN -0.063 nan 8.210 nan 0.000 0.408 306 V N 0.984 120.625 119.914 -0.455 0.000 2.295 306 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 306 V C 2.624 178.554 176.094 -0.275 0.000 1.049 306 V CA 2.361 64.333 62.300 -0.545 0.000 1.024 306 V CB -0.866 30.593 31.823 -0.606 0.000 0.648 306 V HN 0.603 nan 8.190 nan 0.000 0.447 307 S N -0.748 114.872 115.700 -0.134 0.000 2.419 307 S HA -0.203 4.267 4.470 -0.000 0.000 0.233 307 S C 1.868 176.415 174.600 -0.088 0.000 1.016 307 S CA 1.784 59.948 58.200 -0.059 0.000 0.974 307 S CB -0.720 62.475 63.200 -0.009 0.000 0.786 307 S HN 0.598 nan 8.310 nan 0.000 0.492 308 T N 2.325 116.804 114.554 -0.125 0.000 2.770 308 T HA 0.027 4.377 4.350 -0.000 0.000 0.263 308 T C 1.944 176.607 174.700 -0.061 0.000 1.039 308 T CA 1.308 63.356 62.100 -0.087 0.000 1.142 308 T CB -0.511 68.296 68.868 -0.103 0.000 0.868 308 T HN 0.295 nan 8.240 nan 0.000 0.435 309 V N 1.476 121.339 119.914 -0.085 0.000 2.295 309 V HA -0.094 4.026 4.120 -0.000 0.000 0.246 309 V C 2.443 178.525 176.094 -0.021 0.000 1.049 309 V CA 1.274 63.546 62.300 -0.046 0.000 1.024 309 V CB -0.641 31.131 31.823 -0.086 0.000 0.648 309 V HN 0.300 nan 8.190 nan 0.000 0.447 310 L N 0.829 122.018 121.223 -0.056 0.000 2.141 310 L HA -0.114 4.225 4.340 -0.000 0.000 0.209 310 L C 2.692 179.566 176.870 0.006 0.000 1.094 310 L CA 2.583 57.414 54.840 -0.015 0.000 0.763 310 L CB -1.376 40.656 42.059 -0.045 0.000 0.908 310 L HN 0.673 nan 8.230 nan 0.000 0.437 311 T N -6.056 108.492 114.554 -0.009 0.000 3.009 311 T HA -0.003 4.346 4.350 -0.000 0.000 0.258 311 T C 1.010 175.716 174.700 0.010 0.000 1.063 311 T CA 0.316 62.415 62.100 -0.000 0.000 1.139 311 T CB -0.543 68.321 68.868 -0.008 0.000 0.890 311 T HN 0.149 nan 8.240 nan 0.000 0.471 312 T N 4.151 118.711 114.554 0.010 0.000 2.776 312 T HA 0.274 4.624 4.350 -0.000 0.000 0.292 312 T C -1.798 172.922 174.700 0.034 0.000 0.921 312 T CA -1.043 61.069 62.100 0.019 0.000 1.038 312 T CB 1.221 70.098 68.868 0.015 0.000 0.910 312 T HN 0.123 nan 8.240 nan 0.000 0.536 313 P HA -0.196 nan 4.420 nan 0.000 0.217 313 P C 1.268 178.596 177.300 0.047 0.000 1.158 313 P CA 1.242 64.366 63.100 0.040 0.000 0.887 313 P CB 0.264 31.982 31.700 0.029 0.000 0.792 314 E N -1.009 119.215 120.200 0.040 0.000 2.031 314 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 314 E C 1.918 178.554 176.600 0.060 0.000 0.994 314 E CA 1.067 57.492 56.400 0.043 0.000 0.800 314 E CB -1.232 28.489 29.700 0.035 0.000 0.752 314 E HN 0.089 nan 8.360 nan 0.000 0.447 315 L N 0.720 121.982 121.223 0.065 0.000 2.017 315 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 315 L C 2.429 179.384 176.870 0.141 0.000 1.073 315 L CA 1.681 56.573 54.840 0.088 0.000 0.745 315 L CB -0.865 41.232 42.059 0.064 0.000 0.894 315 L HN 0.071 nan 8.230 nan 0.000 0.432 316 R N -0.328 120.254 120.500 0.136 0.000 2.096 316 R HA -0.230 4.110 4.340 -0.000 0.000 0.240 316 R C 2.203 178.636 176.300 0.223 0.000 1.139 316 R CA 1.718 57.950 56.100 0.219 0.000 0.952 316 R CB -0.291 30.106 30.300 0.162 0.000 0.854 316 R HN 0.353 nan 8.270 nan 0.000 0.436 317 A N 0.555 123.448 122.820 0.121 0.000 1.908 317 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 317 A C 1.839 179.454 177.584 0.051 0.000 1.181 317 A CA 2.066 54.143 52.037 0.066 0.000 0.627 317 A CB -0.743 18.282 19.000 0.040 0.000 0.818 317 A HN 0.599 nan 8.150 nan 0.000 0.445 318 D N -2.303 118.144 120.400 0.079 0.000 2.224 318 D HA -0.150 4.490 4.640 -0.000 0.000 0.205 318 D C 1.552 177.902 176.300 0.082 0.000 0.965 318 D CA 1.208 55.246 54.000 0.062 0.000 0.852 318 D CB -0.179 40.663 40.800 0.071 0.000 0.947 318 D HN 0.635 nan 8.370 nan 0.000 0.494 319 W N 0.810 122.079 121.300 -0.051 0.000 2.380 319 W HA -0.084 4.576 4.660 -0.000 0.000 0.317 319 W C 1.982 178.414 176.519 -0.145 0.000 1.196 319 W CA 1.313 58.600 57.345 -0.097 0.000 1.307 319 W CB -0.532 28.871 29.460 -0.094 0.000 1.157 319 W HN -0.080 nan 8.180 nan 0.000 0.483 320 M N 0.708 120.112 119.600 -0.327 0.000 2.144 320 M HA -0.217 4.263 4.480 -0.000 0.000 0.260 320 M C 2.273 178.328 176.300 -0.409 0.000 1.067 320 M CA 2.172 57.132 55.300 -0.566 0.000 1.095 320 M CB -0.988 31.449 32.600 -0.271 0.000 1.365 320 M HN 0.192 nan 8.290 nan 0.000 0.406 321 A N -0.103 122.578 122.820 -0.231 0.000 1.898 321 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 321 A C 1.992 179.453 177.584 -0.206 0.000 1.181 321 A CA 1.949 53.881 52.037 -0.176 0.000 0.620 321 A CB -0.694 18.250 19.000 -0.093 0.000 0.819 321 A HN 0.561 nan 8.150 nan 0.000 0.442 322 E N -0.417 119.655 120.200 -0.214 0.000 2.072 322 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 322 E C 1.967 178.370 176.600 -0.330 0.000 0.982 322 E CA 0.695 56.974 56.400 -0.202 0.000 0.803 322 E CB -0.165 29.468 29.700 -0.112 0.000 0.755 322 E HN 0.574 nan 8.360 nan 0.000 0.453 323 L N 0.848 121.755 121.223 -0.526 0.000 2.046 323 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 323 L C 2.547 179.097 176.870 -0.534 0.000 1.077 323 L CA 1.596 56.038 54.840 -0.664 0.000 0.747 323 L CB -0.238 41.238 42.059 -0.972 0.000 0.896 323 L HN 0.216 nan 8.230 nan 0.000 0.432 324 E N 0.241 120.184 120.200 -0.429 0.000 2.085 324 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 324 E C 1.983 178.438 176.600 -0.241 0.000 0.994 324 E CA 1.628 57.843 56.400 -0.308 0.000 0.801 324 E CB -0.116 29.439 29.700 -0.241 0.000 0.743 324 E HN 0.450 nan 8.360 nan 0.000 0.453 325 A N 0.003 122.693 122.820 -0.217 0.000 1.877 325 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 325 A C 2.534 180.022 177.584 -0.160 0.000 1.186 325 A CA 1.741 53.688 52.037 -0.150 0.000 0.620 325 A CB -0.866 18.064 19.000 -0.116 0.000 0.822 325 A HN 0.199 nan 8.150 nan 0.000 0.443 326 V N 0.006 119.768 119.914 -0.253 0.000 2.295 326 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 326 V C 2.669 178.603 176.094 -0.268 0.000 1.049 326 V CA 2.341 64.451 62.300 -0.316 0.000 1.024 326 V CB -0.802 30.655 31.823 -0.610 0.000 0.648 326 V HN 0.632 nan 8.190 nan 0.000 0.447 327 R N -0.073 120.229 120.500 -0.330 0.000 2.070 327 R HA -0.160 4.180 4.340 -0.000 0.000 0.233 327 R C 2.553 178.786 176.300 -0.112 0.000 1.137 327 R CA 2.013 57.973 56.100 -0.233 0.000 0.945 327 R CB -0.374 29.766 30.300 -0.267 0.000 0.845 327 R HN 0.502 nan 8.270 nan 0.000 0.430 328 S N -0.338 115.295 115.700 -0.110 0.000 2.368 328 S HA -0.102 4.368 4.470 -0.000 0.000 0.225 328 S C 1.852 176.432 174.600 -0.033 0.000 1.030 328 S CA 1.199 59.361 58.200 -0.064 0.000 0.999 328 S CB -0.436 62.723 63.200 -0.068 0.000 0.844 328 S HN 0.670 nan 8.310 nan 0.000 0.459 329 G N 1.594 110.378 108.800 -0.027 0.000 2.446 329 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 329 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 329 G C 1.386 176.305 174.900 0.033 0.000 1.168 329 G CA 0.950 46.057 45.100 0.012 0.000 0.771 329 G HN 0.404 nan 8.290 nan 0.000 0.551 330 M N -0.487 119.141 119.600 0.047 0.000 2.159 330 M HA 0.020 4.500 4.480 -0.000 0.000 0.263 330 M C 2.458 178.781 176.300 0.037 0.000 1.063 330 M CA 0.809 56.148 55.300 0.065 0.000 1.110 330 M CB -0.301 32.356 32.600 0.094 0.000 1.374 330 M HN 0.260 nan 8.290 nan 0.000 0.411 331 L N 0.658 121.893 121.223 0.020 0.000 2.083 331 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 331 L C 2.386 179.261 176.870 0.008 0.000 1.083 331 L CA 1.855 56.705 54.840 0.016 0.000 0.752 331 L CB -0.557 41.504 42.059 0.004 0.000 0.899 331 L HN 0.171 nan 8.230 nan 0.000 0.433 332 R N -1.375 119.127 120.500 0.004 0.000 2.081 332 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 332 R C 2.064 178.363 176.300 -0.001 0.000 1.131 332 R CA 1.134 57.233 56.100 -0.001 0.000 0.960 332 R CB -0.564 29.735 30.300 -0.002 0.000 0.856 332 R HN 0.257 nan 8.270 nan 0.000 0.436 333 L N 1.162 122.389 121.223 0.007 0.000 2.042 333 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 333 L C 2.359 179.226 176.870 -0.006 0.000 1.076 333 L CA 1.660 56.501 54.840 0.003 0.000 0.749 333 L CB -0.894 41.174 42.059 0.015 0.000 0.893 333 L HN 0.138 nan 8.230 nan 0.000 0.432 334 R N -0.436 120.065 120.500 0.002 0.000 2.083 334 R HA -0.178 4.162 4.340 -0.000 0.000 0.237 334 R C 2.095 178.378 176.300 -0.029 0.000 1.137 334 R CA 1.546 57.642 56.100 -0.006 0.000 0.951 334 R CB -0.285 30.026 30.300 0.018 0.000 0.851 334 R HN 0.509 nan 8.270 nan 0.000 0.434 335 E N 0.483 120.671 120.200 -0.020 0.000 2.077 335 E HA -0.221 4.128 4.350 -0.000 0.000 0.193 335 E C 2.191 178.770 176.600 -0.035 0.000 0.989 335 E CA 1.036 57.420 56.400 -0.027 0.000 0.800 335 E CB -0.012 29.678 29.700 -0.017 0.000 0.746 335 E HN 0.398 nan 8.360 nan 0.000 0.452 336 Q N 0.367 120.149 119.800 -0.031 0.000 1.993 336 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 336 Q C 2.419 178.387 176.000 -0.053 0.000 0.984 336 Q CA 1.095 56.877 55.803 -0.035 0.000 0.837 336 Q CB -0.209 28.513 28.738 -0.027 0.000 0.902 336 Q HN 0.187 nan 8.270 nan 0.000 0.423 337 L N 0.758 121.945 121.223 -0.060 0.000 2.012 337 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 337 L C 2.154 178.952 176.870 -0.120 0.000 1.073 337 L CA 2.277 57.062 54.840 -0.090 0.000 0.748 337 L CB -0.823 41.185 42.059 -0.085 0.000 0.891 337 L HN 0.151 nan 8.230 nan 0.000 0.431 338 A N -0.656 122.098 122.820 -0.111 0.000 1.933 338 A HA -0.051 4.268 4.320 -0.000 0.000 0.218 338 A C 2.321 179.854 177.584 -0.085 0.000 1.175 338 A CA 1.525 53.489 52.037 -0.121 0.000 0.628 338 A CB -1.524 17.408 19.000 -0.114 0.000 0.814 338 A HN 0.558 nan 8.150 nan 0.000 0.444 339 G N -0.513 108.247 108.800 -0.066 0.000 2.404 339 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.215 339 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.215 339 G C 1.449 176.315 174.900 -0.055 0.000 1.174 339 G CA 1.205 46.276 45.100 -0.049 0.000 0.780 339 G HN 0.567 nan 8.290 nan 0.000 0.537 340 E N 0.372 120.529 120.200 -0.071 0.000 2.085 340 E HA -0.049 4.301 4.350 -0.000 0.000 0.194 340 E C 2.473 179.010 176.600 -0.106 0.000 0.994 340 E CA 0.765 57.117 56.400 -0.080 0.000 0.801 340 E CB -0.414 29.233 29.700 -0.088 0.000 0.743 340 E HN 0.424 nan 8.360 nan 0.000 0.453 341 L N 0.005 121.137 121.223 -0.151 0.000 2.131 341 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 341 L C 2.808 179.637 176.870 -0.069 0.000 1.092 341 L CA 1.264 55.975 54.840 -0.214 0.000 0.759 341 L CB -0.350 41.488 42.059 -0.368 0.000 0.903 341 L HN 0.150 nan 8.230 nan 0.000 0.435 342 R N 0.135 120.619 120.500 -0.028 0.000 2.066 342 R HA -0.166 4.174 4.340 -0.000 0.000 0.232 342 R C 1.875 178.179 176.300 0.007 0.000 1.131 342 R CA 1.843 57.952 56.100 0.015 0.000 0.955 342 R CB -0.095 30.205 30.300 -0.000 0.000 0.851 342 R HN 0.298 nan 8.270 nan 0.000 0.432 343 D N 0.693 121.084 120.400 -0.014 0.000 2.084 343 D HA -0.171 4.469 4.640 -0.000 0.000 0.194 343 D C 2.005 178.299 176.300 -0.009 0.000 0.990 343 D CA 1.195 55.188 54.000 -0.012 0.000 0.826 343 D CB -0.248 40.540 40.800 -0.020 0.000 0.971 343 D HN 0.253 nan 8.370 nan 0.000 0.453 344 L N 0.806 122.013 121.223 -0.026 0.000 2.141 344 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 344 L C 2.361 179.232 176.870 0.003 0.000 1.094 344 L CA 1.223 56.048 54.840 -0.025 0.000 0.763 344 L CB -0.261 41.760 42.059 -0.063 0.000 0.908 344 L HN 0.073 nan 8.230 nan 0.000 0.437 345 S N -1.312 114.406 115.700 0.030 0.000 2.486 345 S HA 0.130 4.600 4.470 -0.000 0.000 0.220 345 S C 1.623 176.264 174.600 0.068 0.000 1.011 345 S CA 0.367 58.620 58.200 0.088 0.000 0.921 345 S CB 0.404 63.731 63.200 0.212 0.000 0.785 345 S HN 0.450 nan 8.310 nan 0.000 0.517 346 G N 1.265 110.092 108.800 0.045 0.000 2.179 346 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.257 346 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.257 346 G C 0.108 175.030 174.900 0.036 0.000 1.010 346 G CA 0.553 45.673 45.100 0.032 0.000 0.736 346 G HN 1.653 nan 8.290 nan 0.000 0.513 347 S N -2.209 113.522 115.700 0.053 0.000 2.625 347 S HA 0.625 5.095 4.470 -0.000 0.000 0.271 347 S C -0.685 173.948 174.600 0.054 0.000 1.161 347 S CA -0.234 57.993 58.200 0.044 0.000 0.820 347 S CB 1.835 65.058 63.200 0.039 0.000 1.137 347 S HN -0.059 nan 8.310 nan 0.000 0.470 348 D N -0.073 120.344 120.400 0.028 0.000 2.587 348 D HA 0.317 4.957 4.640 -0.000 0.000 0.233 348 D C 1.323 177.626 176.300 0.006 0.000 1.213 348 D CA -0.205 53.809 54.000 0.023 0.000 0.827 348 D CB 0.140 40.944 40.800 0.007 0.000 1.006 348 D HN 0.487 nan 8.370 nan 0.000 0.490 349 R N -0.239 120.252 120.500 -0.016 0.000 2.152 349 R HA -0.043 4.297 4.340 -0.000 0.000 0.232 349 R C 0.463 176.627 176.300 -0.227 0.000 1.117 349 R CA 1.067 57.079 56.100 -0.147 0.000 0.981 349 R CB 0.024 30.164 30.300 -0.267 0.000 0.870 349 R HN 0.163 nan 8.270 nan 0.000 0.451 350 F N -1.050 118.865 119.950 -0.060 0.000 2.639 350 F HA 0.306 4.833 4.527 -0.000 0.000 0.300 350 F C 1.814 177.238 175.800 -0.627 0.000 1.109 350 F CA -0.016 57.760 58.000 -0.374 0.000 1.335 350 F CB 0.572 39.378 39.000 -0.324 0.000 1.014 350 F HN 0.068 nan 8.300 nan 0.000 0.537 351 G N 0.895 109.598 108.800 -0.162 0.000 2.462 351 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.220 351 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.220 351 G C 1.617 176.407 174.900 -0.183 0.000 1.121 351 G CA 1.066 46.085 45.100 -0.135 0.000 0.758 351 G HN 0.510 nan 8.290 nan 0.000 0.559 352 F N 0.968 120.879 119.950 -0.065 0.000 2.192 352 F HA -0.092 4.435 4.527 -0.000 0.000 0.301 352 F C 2.249 177.878 175.800 -0.286 0.000 1.079 352 F CA 0.786 58.690 58.000 -0.161 0.000 1.303 352 F CB -1.038 37.836 39.000 -0.212 0.000 1.024 352 F HN -0.001 nan 8.300 nan 0.000 0.494 353 V N 1.155 120.610 119.914 -0.765 0.000 2.380 353 V HA -0.306 3.813 4.120 -0.000 0.000 0.251 353 V C 2.801 178.814 176.094 -0.135 0.000 1.063 353 V CA 1.945 63.998 62.300 -0.411 0.000 1.055 353 V CB -1.425 30.150 31.823 -0.414 0.000 0.657 353 V HN 0.609 nan 8.190 nan 0.000 0.455 354 A N -1.003 121.746 122.820 -0.117 0.000 2.132 354 A HA -0.028 4.292 4.320 -0.000 0.000 0.213 354 A C 2.085 179.691 177.584 0.038 0.000 1.154 354 A CA 0.785 52.806 52.037 -0.026 0.000 0.753 354 A CB -0.193 18.784 19.000 -0.038 0.000 0.826 354 A HN 0.613 nan 8.150 nan 0.000 0.469 355 E N -0.659 119.580 120.200 0.065 0.000 2.250 355 E HA 0.015 4.365 4.350 -0.000 0.000 0.192 355 E C -0.065 176.690 176.600 0.258 0.000 0.986 355 E CA -0.141 56.343 56.400 0.140 0.000 0.849 355 E CB -0.095 29.695 29.700 0.150 0.000 0.797 355 E HN 0.744 nan 8.360 nan 0.000 0.482 356 H N 0.902 120.065 119.070 0.155 0.000 2.871 356 H HA 0.155 4.710 4.556 -0.000 0.000 0.355 356 H C 0.154 175.559 175.328 0.128 0.000 1.092 356 H CA -0.252 55.900 56.048 0.174 0.000 1.420 356 H CB 0.603 30.502 29.762 0.228 0.000 1.400 356 H HN -0.188 nan 8.280 nan 0.000 0.604 357 R N 1.238 121.864 120.500 0.211 0.000 2.686 357 R HA 0.493 4.832 4.340 -0.000 0.000 0.286 357 R C -0.058 176.301 176.300 0.099 0.000 0.969 357 R CA -0.343 55.843 56.100 0.144 0.000 0.898 357 R CB 1.952 32.333 30.300 0.134 0.000 1.183 357 R HN 1.051 nan 8.270 nan 0.000 0.456 358 G N 0.981 109.819 108.800 0.064 0.000 2.384 358 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.668 358 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.668 358 G C 0.261 175.100 174.900 -0.100 0.000 1.280 358 G CA -0.158 44.909 45.100 -0.056 0.000 0.992 358 G HN 0.571 nan 8.290 nan 0.000 0.512 359 M N -1.340 118.053 119.600 -0.344 0.000 2.495 359 M HA 0.609 5.089 4.480 -0.000 0.000 0.237 359 M C -0.190 175.830 176.300 -0.468 0.000 1.131 359 M CA 0.487 55.565 55.300 -0.371 0.000 1.032 359 M CB 0.130 32.460 32.600 -0.450 0.000 1.513 359 M HN 0.197 nan 8.290 nan 0.000 0.488 360 F N 0.278 120.180 119.950 -0.080 0.000 2.556 360 F HA 0.736 5.263 4.527 -0.000 0.000 0.327 360 F C -0.021 175.817 175.800 0.064 0.000 1.059 360 F CA -1.132 56.856 58.000 -0.020 0.000 0.953 360 F CB 2.078 41.036 39.000 -0.071 0.000 1.227 360 F HN -0.119 nan 8.300 nan 0.000 0.478 361 S N 0.950 116.862 115.700 0.353 0.000 2.543 361 S HA 0.427 4.897 4.470 -0.000 0.000 0.271 361 S C -1.152 173.630 174.600 0.302 0.000 1.148 361 S CA -0.784 57.660 58.200 0.408 0.000 0.914 361 S CB 1.872 65.354 63.200 0.471 0.000 1.096 361 S HN 0.608 nan 8.310 nan 0.000 0.471 362 R N 3.625 124.283 120.500 0.263 0.000 2.215 362 R HA 0.414 4.754 4.340 -0.000 0.000 0.336 362 R C 0.702 177.178 176.300 0.294 0.000 0.996 362 R CA -0.396 55.771 56.100 0.112 0.000 0.847 362 R CB 0.233 30.365 30.300 -0.280 0.000 1.127 362 R HN 0.696 nan 8.270 nan 0.000 0.465 363 L N 3.060 124.450 121.223 0.278 0.000 2.131 363 L HA -0.002 4.338 4.340 -0.000 0.000 0.210 363 L C 1.359 178.377 176.870 0.248 0.000 1.092 363 L CA 1.466 56.520 54.840 0.355 0.000 0.759 363 L CB -0.124 42.112 42.059 0.295 0.000 0.903 363 L HN 1.081 nan 8.230 nan 0.000 0.435 364 G N -0.665 108.253 108.800 0.198 0.000 2.134 364 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.209 364 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.209 364 G C 0.190 175.162 174.900 0.121 0.000 0.993 364 G CA -0.145 45.052 45.100 0.163 0.000 0.669 364 G HN 0.530 nan 8.290 nan 0.000 0.519 365 A N 0.492 123.387 122.820 0.125 0.000 2.316 365 A HA 0.828 5.148 4.320 -0.000 0.000 0.284 365 A C 1.000 178.629 177.584 0.074 0.000 1.115 365 A CA 0.821 52.918 52.037 0.100 0.000 0.812 365 A CB 0.415 19.475 19.000 0.100 0.000 1.064 365 A HN 1.818 nan 8.150 nan 0.000 0.489 366 T N 0.207 114.797 114.554 0.060 0.000 2.860 366 T HA 0.318 4.668 4.350 -0.000 0.000 0.299 366 T C -1.858 172.865 174.700 0.040 0.000 1.045 366 T CA -1.056 61.072 62.100 0.046 0.000 1.071 366 T CB 0.559 69.450 68.868 0.039 0.000 0.985 366 T HN 0.328 nan 8.240 nan 0.000 0.537 367 P HA -0.108 nan 4.420 nan 0.000 0.217 367 P C 1.415 178.728 177.300 0.023 0.000 1.148 367 P CA 1.081 64.196 63.100 0.024 0.000 0.828 367 P CB 0.107 31.818 31.700 0.019 0.000 0.783 368 E N -0.425 119.790 120.200 0.025 0.000 2.072 368 E HA -0.225 4.125 4.350 -0.000 0.000 0.191 368 E C 2.027 178.645 176.600 0.030 0.000 0.985 368 E CA 1.034 57.449 56.400 0.025 0.000 0.801 368 E CB -0.188 29.527 29.700 0.025 0.000 0.750 368 E HN 0.297 nan 8.360 nan 0.000 0.452 369 Q N -0.194 119.629 119.800 0.038 0.000 2.119 369 Q HA -0.130 4.210 4.340 -0.000 0.000 0.201 369 Q C 2.297 178.322 176.000 0.042 0.000 0.972 369 Q CA 1.371 57.203 55.803 0.048 0.000 0.847 369 Q CB 0.133 28.905 28.738 0.057 0.000 0.903 369 Q HN 0.198 nan 8.270 nan 0.000 0.433 370 V N 1.360 121.294 119.914 0.034 0.000 2.343 370 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 370 V C 2.260 178.353 176.094 -0.001 0.000 1.051 370 V CA 1.958 64.270 62.300 0.021 0.000 1.036 370 V CB -0.504 31.332 31.823 0.021 0.000 0.654 370 V HN 0.318 nan 8.190 nan 0.000 0.451 371 K N 0.057 120.456 120.400 -0.000 0.000 2.057 371 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 371 K C 2.418 179.013 176.600 -0.008 0.000 1.049 371 K CA 1.561 57.838 56.287 -0.017 0.000 0.931 371 K CB -0.143 32.354 32.500 -0.005 0.000 0.714 371 K HN 0.287 nan 8.250 nan 0.000 0.440 372 R N 0.663 121.178 120.500 0.024 0.000 2.096 372 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 372 R C 2.210 178.572 176.300 0.104 0.000 1.127 372 R CA 1.224 57.355 56.100 0.053 0.000 0.968 372 R CB -0.151 30.189 30.300 0.068 0.000 0.861 372 R HN 0.241 nan 8.270 nan 0.000 0.440 373 I N 0.810 121.440 120.570 0.100 0.000 2.179 373 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 373 I C 2.597 178.795 176.117 0.134 0.000 1.088 373 I CA 1.371 62.765 61.300 0.158 0.000 1.357 373 I CB -0.348 37.681 38.000 0.048 0.000 1.051 373 I HN 0.259 nan 8.210 nan 0.000 0.409 374 K N 1.401 121.783 120.400 -0.031 0.000 1.985 374 K HA -0.221 4.099 4.320 -0.000 0.000 0.210 374 K C 1.954 178.487 176.600 -0.112 0.000 1.047 374 K CA 1.801 57.966 56.287 -0.204 0.000 0.932 374 K CB -0.092 32.149 32.500 -0.433 0.000 0.716 374 K HN 0.303 nan 8.250 nan 0.000 0.439 375 E N 0.177 120.334 120.200 -0.072 0.000 2.118 375 E HA -0.199 4.150 4.350 -0.000 0.000 0.195 375 E C 1.951 178.516 176.600 -0.058 0.000 0.992 375 E CA 1.489 57.861 56.400 -0.047 0.000 0.804 375 E CB 0.064 29.744 29.700 -0.033 0.000 0.741 375 E HN 0.461 nan 8.360 nan 0.000 0.458 376 E N -0.798 119.368 120.200 -0.056 0.000 2.216 376 E HA -0.005 4.345 4.350 -0.000 0.000 0.192 376 E C 0.920 177.221 176.600 -0.499 0.000 0.973 376 E CA 0.486 56.731 56.400 -0.260 0.000 0.851 376 E CB 0.274 29.810 29.700 -0.273 0.000 0.804 376 E HN 0.196 nan 8.360 nan 0.000 0.477 377 F N -0.889 119.056 119.950 -0.008 0.000 2.706 377 F HA 0.320 4.847 4.527 -0.000 0.000 0.313 377 F C 1.295 177.116 175.800 0.035 0.000 1.096 377 F CA 0.152 58.158 58.000 0.010 0.000 1.219 377 F CB 1.322 40.326 39.000 0.007 0.000 1.051 377 F HN -0.006 nan 8.300 nan 0.000 0.568 378 G N 1.803 110.696 108.800 0.155 0.000 2.203 378 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.263 378 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.263 378 G C 0.163 175.251 174.900 0.313 0.000 1.012 378 G CA 0.139 45.361 45.100 0.202 0.000 0.749 378 G HN 0.373 nan 8.290 nan 0.000 0.512 379 I N 0.425 121.125 120.570 0.216 0.000 2.304 379 I HA 0.396 4.566 4.170 -0.000 0.000 0.291 379 I C 0.074 176.280 176.117 0.149 0.000 1.018 379 I CA -1.018 60.421 61.300 0.231 0.000 1.260 379 I CB 0.645 38.729 38.000 0.139 0.000 1.390 379 I HN -0.008 nan 8.210 nan 0.000 0.475 380 Y N 7.202 127.595 120.300 0.155 0.000 2.352 380 Y HA 0.670 5.220 4.550 -0.000 0.000 0.326 380 Y C 0.435 176.366 175.900 0.053 0.000 1.166 380 Y CA -0.639 57.532 58.100 0.120 0.000 1.182 380 Y CB 1.524 40.087 38.460 0.170 0.000 1.216 380 Y HN 0.491 nan 8.280 nan 0.000 0.474 381 M N -0.779 118.918 119.600 0.163 0.000 2.949 381 M HA 0.632 5.112 4.480 -0.000 0.000 0.270 381 M C -1.831 174.516 176.300 0.079 0.000 1.221 381 M CA -1.206 54.156 55.300 0.103 0.000 0.818 381 M CB 1.127 33.776 32.600 0.081 0.000 1.635 381 M HN 0.122 nan 8.290 nan 0.000 0.492 382 V N 1.664 121.609 119.914 0.051 0.000 2.963 382 V HA 0.242 4.362 4.120 -0.000 0.000 0.306 382 V C 1.589 177.695 176.094 0.020 0.000 1.077 382 V CA 0.875 63.189 62.300 0.023 0.000 1.124 382 V CB 0.907 32.719 31.823 -0.018 0.000 0.987 382 V HN 1.095 nan 8.190 nan 0.000 0.487 383 G N 2.067 110.875 108.800 0.013 0.000 2.479 383 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 383 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 383 G C 0.858 175.763 174.900 0.009 0.000 1.115 383 G CA 0.879 45.986 45.100 0.012 0.000 0.757 383 G HN 0.956 nan 8.290 nan 0.000 0.560 384 D N -0.289 120.108 120.400 -0.004 0.000 2.328 384 D HA 0.009 4.649 4.640 -0.000 0.000 0.226 384 D C 1.335 177.639 176.300 0.006 0.000 1.066 384 D CA 0.883 54.879 54.000 -0.007 0.000 0.861 384 D CB -0.522 40.255 40.800 -0.038 0.000 0.912 384 D HN 0.538 nan 8.370 nan 0.000 0.521 385 S N -1.271 114.445 115.700 0.026 0.000 3.482 385 S HA -0.289 4.181 4.470 -0.000 0.000 0.294 385 S C 0.252 174.891 174.600 0.065 0.000 1.244 385 S CA 0.315 58.549 58.200 0.056 0.000 0.911 385 S CB -2.517 60.733 63.200 0.083 0.000 1.070 385 S HN 0.670 nan 8.310 nan 0.000 0.614 386 R N 1.506 122.025 120.500 0.032 0.000 2.298 386 R HA 0.685 5.025 4.340 -0.000 0.000 0.310 386 R C 0.536 176.900 176.300 0.105 0.000 1.068 386 R CA -0.143 55.982 56.100 0.042 0.000 0.957 386 R CB 0.307 30.568 30.300 -0.065 0.000 1.003 386 R HN 0.727 nan 8.270 nan 0.000 0.454 387 I N 0.672 121.350 120.570 0.180 0.000 2.846 387 I HA 0.456 4.626 4.170 -0.000 0.000 0.307 387 I C -0.872 175.419 176.117 0.289 0.000 1.053 387 I CA -1.209 60.206 61.300 0.192 0.000 1.050 387 I CB 2.120 40.203 38.000 0.138 0.000 1.239 387 I HN 0.418 nan 8.210 nan 0.000 0.439 388 N N 4.351 123.180 118.700 0.215 0.000 2.457 388 N HA 0.295 5.035 4.740 -0.000 0.000 0.250 388 N C 0.728 176.249 175.510 0.019 0.000 0.982 388 N CA -0.541 52.571 53.050 0.102 0.000 0.941 388 N CB 1.236 39.769 38.487 0.077 0.000 1.120 388 N HN 0.692 nan 8.380 nan 0.000 0.505 389 I N 2.548 123.114 120.570 -0.005 0.000 2.264 389 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 389 I C 2.112 178.230 176.117 0.002 0.000 1.111 389 I CA 0.970 62.278 61.300 0.013 0.000 1.382 389 I CB -1.621 36.395 38.000 0.027 0.000 1.060 389 I HN 0.583 nan 8.210 nan 0.000 0.418 390 A N 0.843 123.654 122.820 -0.014 0.000 2.070 390 A HA -0.063 4.257 4.320 -0.000 0.000 0.220 390 A C 2.340 179.865 177.584 -0.099 0.000 1.159 390 A CA 1.593 53.608 52.037 -0.036 0.000 0.656 390 A CB -1.161 17.796 19.000 -0.072 0.000 0.800 390 A HN 0.465 nan 8.150 nan 0.000 0.453 391 G N -1.072 107.685 108.800 -0.071 0.000 2.920 391 G HA2 0.347 4.307 3.960 -0.000 0.000 0.208 391 G HA3 0.347 4.307 3.960 -0.000 0.000 0.208 391 G C 0.453 175.330 174.900 -0.038 0.000 1.159 391 G CA -0.127 44.932 45.100 -0.068 0.000 0.784 391 G HN 0.396 nan 8.290 nan 0.000 0.535 392 L N 0.354 121.562 121.223 -0.026 0.000 2.375 392 L HA 0.543 4.883 4.340 -0.000 0.000 0.268 392 L C -0.030 176.830 176.870 -0.017 0.000 1.058 392 L CA -0.986 53.846 54.840 -0.014 0.000 0.803 392 L CB 1.877 43.931 42.059 -0.007 0.000 1.212 392 L HN 0.382 nan 8.230 nan 0.000 0.451 393 N N -2.247 116.446 118.700 -0.013 0.000 3.116 393 N HA 0.149 4.889 4.740 -0.000 0.000 0.244 393 N C -0.465 175.040 175.510 -0.010 0.000 1.485 393 N CA -0.762 52.281 53.050 -0.011 0.000 0.884 393 N CB 0.646 39.124 38.487 -0.014 0.000 1.415 393 N HN 0.334 nan 8.380 nan 0.000 0.524 394 D N -0.838 119.557 120.400 -0.008 0.000 2.228 394 D HA -0.105 4.535 4.640 -0.000 0.000 0.203 394 D C 0.620 176.916 176.300 -0.007 0.000 0.988 394 D CA 1.572 55.567 54.000 -0.008 0.000 0.864 394 D CB -0.191 40.605 40.800 -0.006 0.000 0.928 394 D HN 0.559 nan 8.370 nan 0.000 0.469 395 N N -1.577 117.121 118.700 -0.003 0.000 2.368 395 N HA -0.043 4.697 4.740 -0.000 0.000 0.176 395 N C 1.589 177.102 175.510 0.006 0.000 1.021 395 N CA 1.232 54.283 53.050 0.002 0.000 0.888 395 N CB 0.253 38.743 38.487 0.005 0.000 0.995 395 N HN 0.180 nan 8.380 nan 0.000 0.437 396 T N -1.285 113.271 114.554 0.004 0.000 3.035 396 T HA 0.163 4.513 4.350 -0.000 0.000 0.259 396 T C 1.825 176.520 174.700 -0.008 0.000 1.078 396 T CA 0.208 62.313 62.100 0.008 0.000 1.132 396 T CB -0.258 68.619 68.868 0.014 0.000 0.900 396 T HN 0.055 nan 8.240 nan 0.000 0.480 397 I N 2.196 122.754 120.570 -0.019 0.000 2.163 397 I HA -0.075 4.094 4.170 -0.000 0.000 0.243 397 I C -0.579 175.505 176.117 -0.054 0.000 1.085 397 I CA 1.278 62.555 61.300 -0.039 0.000 1.347 397 I CB -1.051 36.926 38.000 -0.039 0.000 1.044 397 I HN 0.202 nan 8.210 nan 0.000 0.408 398 P HA -0.161 nan 4.420 nan 0.000 0.216 398 P C 1.762 179.032 177.300 -0.051 0.000 1.150 398 P CA 1.567 64.641 63.100 -0.044 0.000 0.837 398 P CB -0.009 31.678 31.700 -0.021 0.000 0.786 399 I N -1.570 118.982 120.570 -0.029 0.000 2.202 399 I HA -0.192 3.978 4.170 -0.000 0.000 0.242 399 I C 2.431 178.485 176.117 -0.105 0.000 1.091 399 I CA 1.135 62.423 61.300 -0.020 0.000 1.368 399 I CB -0.674 37.350 38.000 0.040 0.000 1.058 399 I HN -0.072 nan 8.210 nan 0.000 0.410 400 L N 0.860 122.026 121.223 -0.095 0.000 2.046 400 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 400 L C 2.826 179.569 176.870 -0.212 0.000 1.077 400 L CA 1.780 56.538 54.840 -0.137 0.000 0.747 400 L CB -0.411 41.599 42.059 -0.083 0.000 0.896 400 L HN 0.275 nan 8.230 nan 0.000 0.432 401 A N 0.063 122.767 122.820 -0.194 0.000 1.883 401 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 401 A C 2.260 179.685 177.584 -0.266 0.000 1.186 401 A CA 1.811 53.700 52.037 -0.245 0.000 0.624 401 A CB -0.537 18.348 19.000 -0.191 0.000 0.822 401 A HN 0.427 nan 8.150 nan 0.000 0.444 402 R N -0.717 119.648 120.500 -0.225 0.000 2.092 402 R HA -0.014 4.326 4.340 -0.000 0.000 0.231 402 R C 2.499 178.543 176.300 -0.427 0.000 1.119 402 R CA 1.049 57.015 56.100 -0.223 0.000 0.970 402 R CB -0.436 29.801 30.300 -0.104 0.000 0.864 402 R HN 0.527 nan 8.270 nan 0.000 0.440 403 A N 1.490 123.885 122.820 -0.709 0.000 1.858 403 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 403 A C 2.142 179.393 177.584 -0.556 0.000 1.190 403 A CA 1.267 52.572 52.037 -1.220 0.000 0.617 403 A CB -0.551 17.819 19.000 -1.050 0.000 0.827 403 A HN 0.166 nan 8.150 nan 0.000 0.443 404 I N -0.332 120.025 120.570 -0.355 0.000 2.118 404 I HA -0.314 3.856 4.170 -0.000 0.000 0.241 404 I C 2.392 178.434 176.117 -0.124 0.000 1.070 404 I CA 1.784 62.962 61.300 -0.204 0.000 1.327 404 I CB -0.419 37.413 38.000 -0.280 0.000 1.034 404 I HN 0.318 nan 8.210 nan 0.000 0.405 405 I N 0.254 120.721 120.570 -0.172 0.000 2.252 405 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 405 I C 2.569 178.681 176.117 -0.008 0.000 1.102 405 I CA 1.215 62.483 61.300 -0.053 0.000 1.385 405 I CB -0.295 37.659 38.000 -0.077 0.000 1.064 405 I HN 0.223 nan 8.210 nan 0.000 0.414 406 E N 0.855 121.028 120.200 -0.045 0.000 2.150 406 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 406 E C 1.923 178.573 176.600 0.083 0.000 0.985 406 E CA 1.047 57.476 56.400 0.049 0.000 0.814 406 E CB -0.018 29.769 29.700 0.146 0.000 0.752 406 E HN 0.259 nan 8.360 nan 0.000 0.466 407 V N -0.535 119.410 119.914 0.053 0.000 3.461 407 V HA 0.130 4.250 4.120 -0.000 0.000 0.267 407 V C 1.365 177.503 176.094 0.073 0.000 1.186 407 V CA 0.827 63.177 62.300 0.082 0.000 1.154 407 V CB -0.472 31.394 31.823 0.073 0.000 0.802 407 V HN 0.494 nan 8.190 nan 0.000 0.474 408 G N 0.239 109.084 108.800 0.075 0.000 2.165 408 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.226 408 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.226 408 G C 0.023 174.987 174.900 0.107 0.000 1.035 408 G CA 0.133 45.285 45.100 0.085 0.000 0.744 408 G HN 0.331 nan 8.290 nan 0.000 0.501 409 V N 0.000 120.006 119.914 0.154 0.000 2.409 409 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 409 V CA 0.000 62.422 62.300 0.204 0.000 1.235 409 V CB 0.000 31.977 31.823 0.258 0.000 1.184 409 V HN 0.000 nan 8.190 nan 0.000 0.556