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 1zp4_1_C DATA FIRST_RESID 22 DATA SEQUENCE QINVSFQFFP PRTSEMEQTL WNSIDRLSSL KPKFVSVTYG ANSGERDRTH DATA SEQUENCE SIIKGIKDRT GLEAAPHLTC IDATPDELRT IARDYWNNGI RHIVALRGDL DATA SEQUENCE XXXXXXPEMY ASDLVTLLKE VADFDISVAA YPEVHPEAKS AQADLLNLKR DATA SEQUENCE KVDAGANRAI TQFFFDVESY LRFRDRCVSA GIDVEIIPGI LPVSNFKQAK DATA SEQUENCE KFADMTNVRI PAWMAQMFDG LDDDAETRKL VGANIAMDMV KILSREGVKD DATA SEQUENCE FHFYTLNRAE MSYAICHTLG VRP 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 22 Q HA 0.000 nan 4.340 nan 0.000 0.214 22 Q C 0.000 176.032 176.000 0.054 0.000 1.003 22 Q CA 0.000 55.825 55.803 0.037 0.000 1.022 22 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 23 I N 2.246 122.857 120.570 0.068 0.000 2.359 23 I HA 0.486 4.660 4.170 0.006 0.000 0.294 23 I C -0.715 175.459 176.117 0.095 0.000 0.987 23 I CA -1.091 60.277 61.300 0.113 0.000 1.225 23 I CB 1.702 39.800 38.000 0.164 0.000 1.366 23 I HN 0.593 nan 8.210 nan 0.000 0.466 24 N N 6.049 124.805 118.700 0.094 0.000 2.443 24 N HA 0.577 5.321 4.740 0.006 0.000 0.295 24 N C -0.750 174.791 175.510 0.052 0.000 1.076 24 N CA -0.413 52.672 53.050 0.057 0.000 0.919 24 N CB 2.599 41.115 38.487 0.049 0.000 1.176 24 N HN 0.383 nan 8.380 nan 0.000 0.487 25 V N -1.578 118.308 119.914 -0.045 0.000 2.962 25 V HA 0.911 5.034 4.120 0.006 0.000 0.313 25 V C -0.198 175.607 176.094 -0.483 0.000 1.099 25 V CA -0.878 61.321 62.300 -0.169 0.000 0.971 25 V CB 1.673 33.400 31.823 -0.160 0.000 1.028 25 V HN 0.759 nan 8.190 nan 0.000 0.430 26 S N 1.671 116.961 115.700 -0.683 0.000 2.569 26 S HA 0.891 5.365 4.470 0.006 0.000 0.280 26 S C -1.244 172.771 174.600 -0.975 0.000 1.111 26 S CA -0.646 57.001 58.200 -0.921 0.000 0.887 26 S CB 1.752 64.156 63.200 -1.327 0.000 1.095 26 S HN 0.759 nan 8.310 nan 0.000 0.476 27 F N 0.592 120.329 119.950 -0.355 0.000 2.540 27 F HA 0.577 5.107 4.527 0.005 0.000 0.317 27 F C 0.160 175.554 175.800 -0.677 0.000 1.104 27 F CA -0.692 56.995 58.000 -0.521 0.000 0.913 27 F CB 2.244 40.955 39.000 -0.482 0.000 1.170 27 F HN 0.659 nan 8.300 nan 0.000 0.450 28 Q N 3.146 122.583 119.800 -0.604 0.000 2.293 28 Q HA 0.600 4.944 4.340 0.006 0.000 0.261 28 Q C -1.778 173.899 176.000 -0.540 0.000 0.960 28 Q CA -0.405 55.193 55.803 -0.342 0.000 0.882 28 Q CB 1.292 30.034 28.738 0.006 0.000 1.275 28 Q HN 0.634 nan 8.270 nan 0.000 0.445 29 F N 2.528 122.506 119.950 0.047 0.000 2.639 29 F HA 0.642 5.171 4.527 0.004 0.000 0.339 29 F C -0.428 175.376 175.800 0.006 0.000 1.071 29 F CA -1.038 56.923 58.000 -0.065 0.000 0.994 29 F CB 1.257 40.135 39.000 -0.204 0.000 1.341 29 F HN 0.524 nan 8.300 nan 0.000 0.498 30 F N -1.117 118.900 119.950 0.113 0.000 2.588 30 F HA 0.794 5.327 4.527 0.010 0.000 0.314 30 F C -3.294 172.503 175.800 -0.007 0.000 1.069 30 F CA -3.689 54.325 58.000 0.022 0.000 0.931 30 F CB 0.720 39.719 39.000 -0.000 0.000 1.260 30 F HN 0.032 nan 8.300 nan 0.000 0.465 31 P HA 0.235 nan 4.420 nan 0.000 0.266 31 P C -2.584 174.818 177.300 0.170 0.000 1.215 31 P CA -0.567 62.605 63.100 0.120 0.000 0.763 31 P CB 0.295 32.074 31.700 0.132 0.000 0.806 32 P HA 0.149 nan 4.420 nan 0.000 0.268 32 P C 0.531 177.893 177.300 0.103 0.000 1.205 32 P CA 0.127 63.249 63.100 0.036 0.000 0.771 32 P CB 0.714 32.375 31.700 -0.065 0.000 0.858 33 R N 0.187 120.762 120.500 0.126 0.000 2.404 33 R HA 0.164 4.508 4.340 0.006 0.000 0.237 33 R C 0.467 176.807 176.300 0.066 0.000 0.907 33 R CA 0.326 56.479 56.100 0.090 0.000 1.063 33 R CB 0.317 30.666 30.300 0.083 0.000 1.134 33 R HN 0.565 nan 8.270 nan 0.000 0.529 34 T N -3.933 110.659 114.554 0.064 0.000 2.901 34 T HA 0.190 4.544 4.350 0.006 0.000 0.293 34 T C 0.775 175.499 174.700 0.042 0.000 1.084 34 T CA -0.676 61.452 62.100 0.047 0.000 1.008 34 T CB 2.040 70.934 68.868 0.043 0.000 1.170 34 T HN -0.170 nan 8.240 nan 0.000 0.509 35 S N 0.246 115.967 115.700 0.036 0.000 2.370 35 S HA -0.091 4.383 4.470 0.006 0.000 0.226 35 S C 2.360 176.978 174.600 0.030 0.000 1.033 35 S CA 2.361 60.583 58.200 0.036 0.000 1.011 35 S CB -1.095 62.122 63.200 0.028 0.000 0.852 35 S HN 0.942 nan 8.310 nan 0.000 0.457 36 E N 0.869 121.082 120.200 0.023 0.000 2.051 36 E HA -0.142 4.212 4.350 0.006 0.000 0.192 36 E C 1.803 178.404 176.600 0.003 0.000 0.991 36 E CA 1.793 58.201 56.400 0.014 0.000 0.799 36 E CB -0.919 28.790 29.700 0.014 0.000 0.748 36 E HN 0.626 nan 8.360 nan 0.000 0.449 37 M N 0.626 120.229 119.600 0.005 0.000 2.229 37 M HA 0.004 4.488 4.480 0.006 0.000 0.264 37 M C 2.032 178.280 176.300 -0.087 0.000 1.063 37 M CA 2.097 57.377 55.300 -0.033 0.000 1.114 37 M CB -0.026 32.581 32.600 0.013 0.000 1.387 37 M HN 0.389 nan 8.290 nan 0.000 0.420 38 E N -0.190 119.995 120.200 -0.026 0.000 2.051 38 E HA -0.274 4.080 4.350 0.006 0.000 0.192 38 E C 2.063 178.699 176.600 0.060 0.000 0.991 38 E CA 2.006 58.413 56.400 0.011 0.000 0.799 38 E CB -0.347 29.421 29.700 0.114 0.000 0.748 38 E HN 0.745 nan 8.360 nan 0.000 0.449 39 Q N -0.633 119.202 119.800 0.059 0.000 2.050 39 Q HA -0.164 4.180 4.340 0.006 0.000 0.202 39 Q C 1.949 177.949 176.000 0.001 0.000 0.980 39 Q CA 2.238 58.081 55.803 0.067 0.000 0.840 39 Q CB -0.224 28.533 28.738 0.033 0.000 0.898 39 Q HN 0.302 nan 8.270 nan 0.000 0.424 40 T N 1.768 116.287 114.554 -0.057 0.000 2.684 40 T HA -0.188 4.166 4.350 0.006 0.000 0.267 40 T C 1.728 176.315 174.700 -0.188 0.000 1.036 40 T CA 1.354 63.394 62.100 -0.101 0.000 1.148 40 T CB -0.401 68.409 68.868 -0.098 0.000 0.863 40 T HN 0.281 nan 8.240 nan 0.000 0.436 41 L N -0.078 120.956 121.223 -0.314 0.000 1.989 41 L HA -0.040 4.304 4.340 0.006 0.000 0.211 41 L C 2.062 178.547 176.870 -0.641 0.000 1.071 41 L CA 1.725 56.224 54.840 -0.568 0.000 0.749 41 L CB -0.912 40.658 42.059 -0.814 0.000 0.890 41 L HN 0.413 nan 8.230 nan 0.000 0.431 42 W N -0.256 120.914 121.300 -0.216 0.000 2.425 42 W HA -0.143 4.520 4.660 0.006 0.000 0.277 42 W C 2.394 178.807 176.519 -0.178 0.000 1.231 42 W CA 0.704 57.928 57.345 -0.203 0.000 1.248 42 W CB -0.512 28.859 29.460 -0.150 0.000 1.117 42 W HN 0.246 nan 8.180 nan 0.000 0.568 43 N N -0.090 118.607 118.700 -0.004 0.000 2.142 43 N HA -0.137 4.607 4.740 0.006 0.000 0.186 43 N C 1.709 177.156 175.510 -0.105 0.000 1.023 43 N CA 1.782 54.806 53.050 -0.043 0.000 0.852 43 N CB -0.913 37.539 38.487 -0.058 0.000 0.998 43 N HN -0.033 nan 8.380 nan 0.000 0.424 44 S N 0.847 116.449 115.700 -0.163 0.000 2.383 44 S HA 0.063 4.537 4.470 0.006 0.000 0.227 44 S C 2.072 176.553 174.600 -0.200 0.000 1.026 44 S CA 0.462 58.560 58.200 -0.170 0.000 0.981 44 S CB -0.095 63.025 63.200 -0.134 0.000 0.818 44 S HN 0.259 nan 8.310 nan 0.000 0.472 45 I N 1.720 122.098 120.570 -0.320 0.000 2.226 45 I HA -0.198 3.976 4.170 0.006 0.000 0.245 45 I C 2.005 178.065 176.117 -0.095 0.000 1.100 45 I CA 1.137 62.250 61.300 -0.311 0.000 1.374 45 I CB -0.362 37.392 38.000 -0.411 0.000 1.057 45 I HN 0.163 nan 8.210 nan 0.000 0.413 46 D N 0.411 120.784 120.400 -0.044 0.000 2.117 46 D HA -0.209 4.435 4.640 0.006 0.000 0.197 46 D C 2.164 178.443 176.300 -0.036 0.000 0.987 46 D CA 1.168 55.160 54.000 -0.014 0.000 0.829 46 D CB -0.237 40.558 40.800 -0.007 0.000 0.961 46 D HN 0.222 nan 8.370 nan 0.000 0.460 47 R N 0.628 121.078 120.500 -0.083 0.000 2.070 47 R HA -0.035 4.309 4.340 0.006 0.000 0.233 47 R C 2.330 178.613 176.300 -0.029 0.000 1.137 47 R CA 1.040 57.070 56.100 -0.117 0.000 0.945 47 R CB -0.509 29.659 30.300 -0.220 0.000 0.845 47 R HN 0.145 nan 8.270 nan 0.000 0.430 48 L N 0.859 122.025 121.223 -0.095 0.000 2.156 48 L HA -0.054 4.290 4.340 0.006 0.000 0.208 48 L C 2.522 179.396 176.870 0.006 0.000 1.095 48 L CA 1.213 55.941 54.840 -0.187 0.000 0.770 48 L CB -0.480 41.200 42.059 -0.630 0.000 0.914 48 L HN 0.414 nan 8.230 nan 0.000 0.439 49 S N -0.493 115.237 115.700 0.049 0.000 2.419 49 S HA -0.187 4.287 4.470 0.006 0.000 0.233 49 S C 2.118 176.789 174.600 0.118 0.000 1.016 49 S CA 1.173 59.442 58.200 0.115 0.000 0.974 49 S CB -0.612 62.640 63.200 0.086 0.000 0.786 49 S HN 0.542 nan 8.310 nan 0.000 0.492 50 S N 1.735 117.498 115.700 0.105 0.000 2.474 50 S HA 0.127 4.601 4.470 0.006 0.000 0.235 50 S C 1.555 176.228 174.600 0.122 0.000 0.997 50 S CA 0.616 58.883 58.200 0.112 0.000 0.949 50 S CB -0.800 62.474 63.200 0.123 0.000 0.766 50 S HN 0.604 nan 8.310 nan 0.000 0.517 51 L N 0.194 121.504 121.223 0.144 0.000 2.591 51 L HA 0.225 4.569 4.340 0.006 0.000 0.228 51 L C 0.136 177.084 176.870 0.129 0.000 1.133 51 L CA -0.185 54.727 54.840 0.120 0.000 0.880 51 L CB -0.421 41.722 42.059 0.140 0.000 1.033 51 L HN 0.130 nan 8.230 nan 0.000 0.450 52 K N -0.344 120.140 120.400 0.141 0.000 3.419 52 K HA -0.131 4.193 4.320 0.006 0.000 0.272 52 K C -2.215 174.457 176.600 0.119 0.000 0.973 52 K CA 0.178 56.538 56.287 0.121 0.000 0.749 52 K CB -1.828 30.723 32.500 0.085 0.000 1.403 52 K HN 0.284 nan 8.250 nan 0.000 0.456 53 P HA 0.030 nan 4.420 nan 0.000 0.272 53 P C 1.028 178.362 177.300 0.057 0.000 1.223 53 P CA 0.342 63.470 63.100 0.047 0.000 0.784 53 P CB 0.735 32.469 31.700 0.057 0.000 0.923 54 K N 2.185 122.592 120.400 0.012 0.000 2.147 54 K HA -0.026 4.297 4.320 0.006 0.000 0.205 54 K C 0.943 177.733 176.600 0.316 0.000 1.049 54 K CA 1.779 58.158 56.287 0.153 0.000 0.936 54 K CB -0.863 31.756 32.500 0.199 0.000 0.722 54 K HN 0.770 nan 8.250 nan 0.000 0.446 55 F N -3.961 116.073 119.950 0.140 0.000 2.842 55 F HA 0.499 5.029 4.527 0.005 0.000 0.319 55 F C -0.998 174.921 175.800 0.197 0.000 1.159 55 F CA -1.515 56.598 58.000 0.188 0.000 0.902 55 F CB 0.892 40.048 39.000 0.261 0.000 1.311 55 F HN 0.125 nan 8.300 nan 0.000 0.453 56 V N -0.231 119.926 119.914 0.404 0.000 3.040 56 V HA 0.982 5.106 4.120 0.006 0.000 0.312 56 V C -0.694 175.696 176.094 0.493 0.000 1.115 56 V CA -0.311 62.202 62.300 0.353 0.000 0.998 56 V CB 1.107 33.228 31.823 0.497 0.000 1.042 56 V HN 1.612 nan 8.190 nan 0.000 0.433 57 S N 0.843 116.812 115.700 0.448 0.000 2.595 57 S HA 0.920 5.394 4.470 0.006 0.000 0.281 57 S C -1.096 173.691 174.600 0.311 0.000 1.117 57 S CA -0.751 57.721 58.200 0.453 0.000 0.873 57 S CB 1.860 65.484 63.200 0.706 0.000 1.108 57 S HN 1.380 nan 8.310 nan 0.000 0.477 58 V N 2.300 122.323 119.914 0.182 0.000 2.525 58 V HA 0.558 4.681 4.120 0.006 0.000 0.299 58 V C 0.584 176.549 176.094 -0.216 0.000 1.034 58 V CA -0.483 61.842 62.300 0.042 0.000 0.863 58 V CB 1.594 33.482 31.823 0.108 0.000 0.999 58 V HN 1.195 nan 8.190 nan 0.000 0.423 59 T N 1.801 116.176 114.554 -0.298 0.000 2.813 59 T HA 0.431 4.785 4.350 0.006 0.000 0.297 59 T C -0.626 174.147 174.700 0.122 0.000 1.036 59 T CA -0.087 61.865 62.100 -0.246 0.000 1.044 59 T CB 0.945 69.784 68.868 -0.049 0.000 0.993 59 T HN 0.655 nan 8.240 nan 0.000 0.535 60 Y N -0.323 120.033 120.300 0.094 0.000 2.409 60 Y HA 0.596 5.146 4.550 -0.001 0.000 0.343 60 Y C -0.225 175.742 175.900 0.111 0.000 0.973 60 Y CA -0.852 57.323 58.100 0.126 0.000 1.064 60 Y CB 1.547 40.104 38.460 0.161 0.000 1.207 60 Y HN 1.045 nan 8.280 nan 0.000 0.452 61 G N 3.575 111.954 108.800 -0.702 0.000 2.730 61 G HA2 0.502 4.466 3.960 0.006 0.000 0.291 61 G HA3 0.502 4.466 3.960 0.006 0.000 0.291 61 G C 0.211 174.602 174.900 -0.850 0.000 1.456 61 G CA -0.253 44.499 45.100 -0.580 0.000 0.996 61 G HN 1.080 nan 8.290 nan 0.000 0.528 62 A N 2.676 125.032 122.820 -0.774 0.000 1.917 62 A HA -0.053 4.270 4.320 0.006 0.000 0.219 62 A C 2.099 179.587 177.584 -0.159 0.000 1.182 62 A CA 2.484 54.316 52.037 -0.342 0.000 0.633 62 A CB -0.466 18.543 19.000 0.015 0.000 0.819 62 A HN 1.232 nan 8.150 nan 0.000 0.448 63 N N -0.677 117.944 118.700 -0.132 0.000 2.234 63 N HA 0.337 5.081 4.740 0.006 0.000 0.227 63 N C 0.624 176.090 175.510 -0.074 0.000 1.151 63 N CA 0.790 53.797 53.050 -0.070 0.000 0.865 63 N CB -0.043 38.418 38.487 -0.042 0.000 1.066 63 N HN 0.759 nan 8.380 nan 0.000 0.515 64 S N -3.058 112.573 115.700 -0.114 0.000 2.835 64 S HA 0.575 5.048 4.470 0.006 0.000 0.248 64 S C 1.051 175.617 174.600 -0.056 0.000 1.070 64 S CA 0.332 58.486 58.200 -0.077 0.000 1.090 64 S CB -0.116 63.031 63.200 -0.088 0.000 0.978 64 S HN 1.185 nan 8.310 nan 0.000 0.510 65 G N 0.540 109.311 108.800 -0.048 0.000 3.211 65 G HA2 -0.011 3.953 3.960 0.006 0.000 0.202 65 G HA3 -0.011 3.953 3.960 0.006 0.000 0.202 65 G C -0.144 174.771 174.900 0.026 0.000 1.035 65 G CA 0.055 45.157 45.100 0.003 0.000 0.846 65 G HN 0.560 nan 8.290 nan 0.000 0.464 66 E N -1.084 119.090 120.200 -0.044 0.000 9.238 66 E HA -0.190 4.163 4.350 0.006 0.000 0.434 66 E C 0.855 177.640 176.600 0.309 0.000 1.429 66 E CA 0.567 57.031 56.400 0.107 0.000 2.485 66 E CB -0.458 29.324 29.700 0.136 0.000 1.045 66 E HN 0.394 nan 8.360 nan 0.000 0.377 67 R N 0.731 121.519 120.500 0.479 0.000 2.096 67 R HA -0.165 4.178 4.340 0.006 0.000 0.235 67 R C 1.902 178.395 176.300 0.322 0.000 1.127 67 R CA 1.978 58.330 56.100 0.421 0.000 0.968 67 R CB -0.355 30.111 30.300 0.277 0.000 0.861 67 R HN 0.578 nan 8.270 nan 0.000 0.440 68 D N 0.358 120.905 120.400 0.245 0.000 2.144 68 D HA -0.192 4.452 4.640 0.006 0.000 0.199 68 D C 1.690 178.123 176.300 0.223 0.000 0.984 68 D CA 1.074 55.207 54.000 0.222 0.000 0.834 68 D CB -0.243 40.651 40.800 0.157 0.000 0.955 68 D HN 0.016 nan 8.370 nan 0.000 0.465 69 R N 0.209 120.820 120.500 0.186 0.000 2.090 69 R HA 0.022 4.366 4.340 0.006 0.000 0.228 69 R C 2.433 178.830 176.300 0.162 0.000 1.110 69 R CA 1.118 57.311 56.100 0.154 0.000 0.973 69 R CB -1.155 29.216 30.300 0.119 0.000 0.869 69 R HN 0.304 nan 8.270 nan 0.000 0.440 70 T N -0.048 114.629 114.554 0.205 0.000 2.708 70 T HA -0.177 4.177 4.350 0.006 0.000 0.266 70 T C 1.696 176.489 174.700 0.156 0.000 1.037 70 T CA 1.880 64.099 62.100 0.197 0.000 1.146 70 T CB -0.379 68.662 68.868 0.290 0.000 0.865 70 T HN 0.445 nan 8.240 nan 0.000 0.435 71 H N 0.688 119.821 119.070 0.105 0.000 2.353 71 H HA 0.001 4.560 4.556 0.005 0.000 0.300 71 H C 2.517 177.865 175.328 0.033 0.000 1.090 71 H CA 1.838 57.894 56.048 0.013 0.000 1.327 71 H CB -0.430 29.359 29.762 0.045 0.000 1.383 71 H HN 0.239 nan 8.280 nan 0.000 0.508 72 S N -0.510 115.235 115.700 0.074 0.000 2.370 72 S HA -0.110 4.364 4.470 0.006 0.000 0.226 72 S C 2.098 176.719 174.600 0.036 0.000 1.033 72 S CA 1.384 59.611 58.200 0.045 0.000 1.011 72 S CB -0.320 62.954 63.200 0.124 0.000 0.852 72 S HN 0.433 nan 8.310 nan 0.000 0.457 73 I N 1.994 122.607 120.570 0.072 0.000 2.252 73 I HA -0.099 4.075 4.170 0.006 0.000 0.245 73 I C 2.284 178.439 176.117 0.063 0.000 1.102 73 I CA 0.906 62.269 61.300 0.105 0.000 1.385 73 I CB -1.311 36.691 38.000 0.003 0.000 1.064 73 I HN 0.341 nan 8.210 nan 0.000 0.414 74 I N 1.570 122.122 120.570 -0.030 0.000 2.163 74 I HA -0.320 3.854 4.170 0.006 0.000 0.243 74 I C 2.956 179.022 176.117 -0.085 0.000 1.085 74 I CA 2.065 63.331 61.300 -0.057 0.000 1.347 74 I CB -1.483 36.435 38.000 -0.136 0.000 1.044 74 I HN 0.239 nan 8.210 nan 0.000 0.408 75 K N 0.974 121.244 120.400 -0.218 0.000 2.057 75 K HA -0.114 4.210 4.320 0.006 0.000 0.207 75 K C 2.298 178.875 176.600 -0.038 0.000 1.049 75 K CA 1.563 57.748 56.287 -0.170 0.000 0.931 75 K CB -1.784 30.567 32.500 -0.248 0.000 0.714 75 K HN 0.525 nan 8.250 nan 0.000 0.440 76 G N 0.792 109.614 108.800 0.037 0.000 2.418 76 G HA2 -0.151 3.813 3.960 0.006 0.000 0.217 76 G HA3 -0.151 3.813 3.960 0.006 0.000 0.217 76 G C 1.816 176.805 174.900 0.149 0.000 1.158 76 G CA 1.046 46.182 45.100 0.060 0.000 0.771 76 G HN 0.515 nan 8.290 nan 0.000 0.545 77 I N 0.337 121.075 120.570 0.279 0.000 2.179 77 I HA -0.162 4.012 4.170 0.006 0.000 0.242 77 I C 2.845 179.031 176.117 0.116 0.000 1.088 77 I CA 1.315 62.752 61.300 0.228 0.000 1.357 77 I CB -0.154 37.922 38.000 0.126 0.000 1.051 77 I HN 0.120 nan 8.210 nan 0.000 0.409 78 K N 0.547 120.989 120.400 0.071 0.000 2.032 78 K HA -0.205 4.119 4.320 0.006 0.000 0.209 78 K C 1.758 178.372 176.600 0.024 0.000 1.048 78 K CA 1.790 58.104 56.287 0.045 0.000 0.927 78 K CB -0.245 32.267 32.500 0.019 0.000 0.712 78 K HN 0.266 nan 8.250 nan 0.000 0.441 79 D N 0.081 120.481 120.400 0.000 0.000 2.117 79 D HA -0.154 4.490 4.640 0.006 0.000 0.197 79 D C 1.901 178.183 176.300 -0.029 0.000 0.987 79 D CA 1.072 55.057 54.000 -0.024 0.000 0.829 79 D CB -0.078 40.690 40.800 -0.052 0.000 0.961 79 D HN 0.168 nan 8.370 nan 0.000 0.460 80 R N 0.110 120.592 120.500 -0.030 0.000 2.119 80 R HA -0.058 4.286 4.340 0.006 0.000 0.222 80 R C 1.708 178.014 176.300 0.010 0.000 1.088 80 R CA 1.659 57.737 56.100 -0.036 0.000 0.984 80 R CB 0.150 30.410 30.300 -0.066 0.000 0.884 80 R HN 0.295 nan 8.270 nan 0.000 0.447 81 T N -5.246 109.334 114.554 0.043 0.000 2.959 81 T HA 0.245 4.599 4.350 0.006 0.000 0.254 81 T C 1.260 175.994 174.700 0.057 0.000 1.003 81 T CA 0.530 62.664 62.100 0.056 0.000 0.950 81 T CB 0.929 69.847 68.868 0.085 0.000 1.090 81 T HN 0.322 nan 8.240 nan 0.000 0.503 82 G N 1.709 110.540 108.800 0.052 0.000 2.184 82 G HA2 -0.225 3.739 3.960 0.006 0.000 0.264 82 G HA3 -0.225 3.739 3.960 0.006 0.000 0.264 82 G C 0.017 174.961 174.900 0.074 0.000 0.975 82 G CA 0.395 45.525 45.100 0.051 0.000 0.642 82 G HN 0.663 nan 8.290 nan 0.000 0.536 83 L N 0.536 121.818 121.223 0.099 0.000 2.464 83 L HA 0.381 4.725 4.340 0.006 0.000 0.264 83 L C 1.085 178.045 176.870 0.150 0.000 1.199 83 L CA -0.360 54.561 54.840 0.136 0.000 0.818 83 L CB 0.646 42.805 42.059 0.168 0.000 1.102 83 L HN 0.353 nan 8.230 nan 0.000 0.473 84 E N 1.506 121.822 120.200 0.193 0.000 2.257 84 E HA 0.389 4.743 4.350 0.006 0.000 0.278 84 E C -1.002 175.757 176.600 0.266 0.000 1.049 84 E CA -0.543 55.987 56.400 0.216 0.000 0.876 84 E CB 0.979 30.837 29.700 0.264 0.000 1.035 84 E HN 0.592 nan 8.360 nan 0.000 0.419 85 A N 3.797 126.737 122.820 0.201 0.000 2.318 85 A HA 0.673 4.997 4.320 0.006 0.000 0.317 85 A C -0.773 176.896 177.584 0.141 0.000 1.159 85 A CA -0.402 51.754 52.037 0.199 0.000 0.799 85 A CB 1.523 20.608 19.000 0.143 0.000 1.194 85 A HN 0.656 nan 8.150 nan 0.000 0.479 86 A N 4.927 127.819 122.820 0.121 0.000 2.258 86 A HA 0.803 5.127 4.320 0.006 0.000 0.316 86 A C -2.707 174.950 177.584 0.123 0.000 1.279 86 A CA -1.742 50.284 52.037 -0.019 0.000 0.876 86 A CB 0.553 19.221 19.000 -0.555 0.000 1.170 86 A HN 0.584 nan 8.150 nan 0.000 0.520 87 P HA 0.175 nan 4.420 nan 0.000 0.277 87 P C -0.859 176.626 177.300 0.307 0.000 1.240 87 P CA -0.050 63.177 63.100 0.211 0.000 0.798 87 P CB 0.590 32.375 31.700 0.143 0.000 0.979 88 H N 1.555 120.714 119.070 0.148 0.000 2.604 88 H HA 0.313 4.871 4.556 0.004 0.000 0.306 88 H C -0.340 175.054 175.328 0.109 0.000 1.075 88 H CA -0.709 55.422 56.048 0.139 0.000 1.357 88 H CB 1.056 30.939 29.762 0.202 0.000 1.426 88 H HN 0.257 nan 8.280 nan 0.000 0.470 89 L N 4.148 125.444 121.223 0.121 0.000 2.313 89 L HA 0.260 4.603 4.340 0.006 0.000 0.283 89 L C 0.188 177.013 176.870 -0.075 0.000 1.013 89 L CA -0.334 54.496 54.840 -0.016 0.000 0.816 89 L CB 1.591 43.638 42.059 -0.019 0.000 1.236 89 L HN 0.667 nan 8.230 nan 0.000 0.419 90 T N 0.064 114.495 114.554 -0.206 0.000 2.949 90 T HA 0.428 4.782 4.350 0.006 0.000 0.287 90 T C 0.720 175.333 174.700 -0.145 0.000 1.034 90 T CA -0.169 61.855 62.100 -0.126 0.000 1.018 90 T CB 1.255 70.082 68.868 -0.068 0.000 1.135 90 T HN 0.798 nan 8.240 nan 0.000 0.532 91 C N 0.245 119.497 119.300 -0.080 0.000 3.243 91 C HA 0.536 5.000 4.460 0.006 0.000 0.286 91 C C 0.512 175.464 174.990 -0.063 0.000 1.373 91 C CA -0.986 57.983 59.018 -0.081 0.000 1.749 91 C CB -1.479 26.218 27.740 -0.071 0.000 2.313 91 C HN 0.703 nan 8.230 nan 0.000 0.644 92 I N 3.226 123.774 120.570 -0.035 0.000 2.529 92 I HA 0.206 4.380 4.170 0.006 0.000 0.284 92 I C 0.580 176.700 176.117 0.005 0.000 1.082 92 I CA 0.863 62.155 61.300 -0.013 0.000 1.406 92 I CB -0.145 37.869 38.000 0.025 0.000 1.405 92 I HN 0.346 nan 8.210 nan 0.000 0.548 93 D N 2.772 123.169 120.400 -0.004 0.000 3.077 93 D HA -0.185 4.459 4.640 0.006 0.000 0.217 93 D C 0.132 176.431 176.300 -0.003 0.000 1.162 93 D CA 1.249 55.253 54.000 0.007 0.000 0.943 93 D CB -0.821 40.001 40.800 0.037 0.000 1.122 93 D HN 0.698 nan 8.370 nan 0.000 0.413 94 A N 0.116 122.921 122.820 -0.025 0.000 2.350 94 A HA 0.679 5.002 4.320 0.006 0.000 0.324 94 A C 0.587 178.146 177.584 -0.042 0.000 1.118 94 A CA 0.098 52.112 52.037 -0.038 0.000 0.783 94 A CB 1.477 20.438 19.000 -0.065 0.000 1.236 94 A HN 0.108 nan 8.150 nan 0.000 0.457 95 T N -0.036 114.495 114.554 -0.038 0.000 2.918 95 T HA 0.519 4.872 4.350 0.006 0.000 0.283 95 T C -2.057 172.617 174.700 -0.044 0.000 1.001 95 T CA -1.607 60.471 62.100 -0.037 0.000 1.041 95 T CB 1.162 70.013 68.868 -0.028 0.000 1.028 95 T HN 0.230 nan 8.240 nan 0.000 0.511 96 P HA -0.077 nan 4.420 nan 0.000 0.215 96 P C 1.087 178.362 177.300 -0.041 0.000 1.153 96 P CA 0.989 64.065 63.100 -0.041 0.000 0.853 96 P CB 0.036 31.717 31.700 -0.032 0.000 0.788 97 D N -0.652 119.727 120.400 -0.033 0.000 2.144 97 D HA -0.153 4.491 4.640 0.006 0.000 0.199 97 D C 1.896 178.173 176.300 -0.039 0.000 0.984 97 D CA 1.093 55.075 54.000 -0.031 0.000 0.834 97 D CB -0.419 40.367 40.800 -0.023 0.000 0.955 97 D HN 0.321 nan 8.370 nan 0.000 0.465 98 E N 0.169 120.343 120.200 -0.043 0.000 2.051 98 E HA -0.115 4.239 4.350 0.006 0.000 0.192 98 E C 2.384 178.935 176.600 -0.082 0.000 0.991 98 E CA 0.467 56.835 56.400 -0.054 0.000 0.799 98 E CB -0.070 29.602 29.700 -0.048 0.000 0.748 98 E HN 0.246 nan 8.360 nan 0.000 0.449 99 L N 0.515 121.686 121.223 -0.087 0.000 2.083 99 L HA -0.198 4.146 4.340 0.006 0.000 0.209 99 L C 2.562 179.364 176.870 -0.113 0.000 1.083 99 L CA 1.195 55.965 54.840 -0.116 0.000 0.752 99 L CB -0.352 41.646 42.059 -0.102 0.000 0.899 99 L HN 0.064 nan 8.230 nan 0.000 0.433 100 R N -0.787 119.669 120.500 -0.073 0.000 2.075 100 R HA -0.109 4.235 4.340 0.006 0.000 0.232 100 R C 2.306 178.580 176.300 -0.044 0.000 1.126 100 R CA 1.794 57.866 56.100 -0.047 0.000 0.963 100 R CB -0.700 29.581 30.300 -0.030 0.000 0.858 100 R HN 0.303 nan 8.270 nan 0.000 0.435 101 T N 1.533 116.055 114.554 -0.053 0.000 2.746 101 T HA -0.076 4.278 4.350 0.006 0.000 0.267 101 T C 1.932 176.580 174.700 -0.086 0.000 1.039 101 T CA 1.145 63.217 62.100 -0.045 0.000 1.142 101 T CB -0.128 68.716 68.868 -0.040 0.000 0.866 101 T HN 0.139 nan 8.240 nan 0.000 0.444 102 I N 1.259 121.726 120.570 -0.171 0.000 2.179 102 I HA -0.181 3.993 4.170 0.006 0.000 0.242 102 I C 2.910 178.733 176.117 -0.490 0.000 1.088 102 I CA 1.137 62.215 61.300 -0.370 0.000 1.357 102 I CB -0.482 37.258 38.000 -0.433 0.000 1.051 102 I HN 0.188 nan 8.210 nan 0.000 0.409 103 A N 0.723 123.380 122.820 -0.271 0.000 1.902 103 A HA -0.208 4.116 4.320 0.006 0.000 0.217 103 A C 2.421 180.166 177.584 0.269 0.000 1.181 103 A CA 1.473 53.480 52.037 -0.049 0.000 0.623 103 A CB -0.583 18.409 19.000 -0.013 0.000 0.818 103 A HN 0.293 nan 8.150 nan 0.000 0.443 104 R N -0.757 119.837 120.500 0.157 0.000 2.081 104 R HA -0.181 4.163 4.340 0.006 0.000 0.235 104 R C 2.025 178.480 176.300 0.260 0.000 1.131 104 R CA 1.754 57.976 56.100 0.204 0.000 0.960 104 R CB -0.440 29.919 30.300 0.099 0.000 0.856 104 R HN 0.739 nan 8.270 nan 0.000 0.436 105 D N -0.506 119.997 120.400 0.171 0.000 2.097 105 D HA -0.199 4.445 4.640 0.006 0.000 0.195 105 D C 1.577 178.121 176.300 0.406 0.000 0.989 105 D CA 1.202 55.331 54.000 0.215 0.000 0.827 105 D CB 0.028 40.902 40.800 0.123 0.000 0.966 105 D HN 0.127 nan 8.370 nan 0.000 0.456 106 Y N -0.076 120.378 120.300 0.255 0.000 2.145 106 Y HA -0.157 4.396 4.550 0.004 0.000 0.286 106 Y C 2.288 178.408 175.900 0.367 0.000 1.145 106 Y CA 0.693 58.986 58.100 0.321 0.000 1.148 106 Y CB -1.408 37.260 38.460 0.346 0.000 0.981 106 Y HN 0.331 nan 8.280 nan 0.000 0.507 107 W N 1.773 123.331 121.300 0.430 0.000 2.333 107 W HA -0.242 4.421 4.660 0.005 0.000 0.316 107 W C 1.371 177.956 176.519 0.111 0.000 1.215 107 W CA 1.928 59.381 57.345 0.181 0.000 1.278 107 W CB -0.481 28.958 29.460 -0.034 0.000 1.154 107 W HN 0.113 nan 8.180 nan 0.000 0.486 108 N N 0.814 119.682 118.700 0.279 0.000 2.585 108 N HA -0.137 4.606 4.740 0.006 0.000 0.188 108 N C 0.609 176.152 175.510 0.055 0.000 1.102 108 N CA 0.954 54.080 53.050 0.127 0.000 0.920 108 N CB -0.561 38.037 38.487 0.185 0.000 0.963 108 N HN 0.269 nan 8.380 nan 0.000 0.447 109 N N -0.256 118.503 118.700 0.099 0.000 2.238 109 N HA 0.106 4.850 4.740 0.006 0.000 0.222 109 N C 0.871 176.392 175.510 0.018 0.000 1.133 109 N CA 0.266 53.366 53.050 0.084 0.000 0.854 109 N CB 0.932 39.525 38.487 0.176 0.000 1.041 109 N HN 0.243 nan 8.380 nan 0.000 0.510 110 G N 0.941 109.690 108.800 -0.085 0.000 2.176 110 G HA2 -0.260 3.703 3.960 0.006 0.000 0.253 110 G HA3 -0.260 3.703 3.960 0.006 0.000 0.253 110 G C 0.105 174.965 174.900 -0.068 0.000 0.979 110 G CA -0.272 44.748 45.100 -0.133 0.000 0.641 110 G HN 0.340 nan 8.290 nan 0.000 0.530 111 I N 1.128 121.726 120.570 0.048 0.000 2.291 111 I HA 0.314 4.488 4.170 0.006 0.000 0.292 111 I C 1.400 177.698 176.117 0.301 0.000 1.064 111 I CA -0.338 61.060 61.300 0.163 0.000 1.269 111 I CB 0.754 38.869 38.000 0.192 0.000 1.418 111 I HN 0.072 nan 8.210 nan 0.000 0.485 112 R N 3.993 124.633 120.500 0.235 0.000 2.543 112 R HA 0.214 4.558 4.340 0.006 0.000 0.323 112 R C 0.040 176.666 176.300 0.544 0.000 1.002 112 R CA -0.227 56.082 56.100 0.347 0.000 1.106 112 R CB 0.393 30.673 30.300 -0.033 0.000 1.280 112 R HN 0.605 nan 8.270 nan 0.000 0.549 113 H N 0.264 119.528 119.070 0.322 0.000 2.689 113 H HA 0.481 5.041 4.556 0.007 0.000 0.346 113 H C -1.171 174.238 175.328 0.134 0.000 1.037 113 H CA -0.663 55.489 56.048 0.173 0.000 1.234 113 H CB 1.262 31.024 29.762 0.000 0.000 1.572 113 H HN -0.071 nan 8.280 nan 0.000 0.524 114 I N 5.253 126.009 120.570 0.311 0.000 2.647 114 I HA 0.181 4.355 4.170 0.006 0.000 0.295 114 I C -0.599 175.517 176.117 -0.001 0.000 1.078 114 I CA -1.167 60.164 61.300 0.052 0.000 1.048 114 I CB 2.438 40.377 38.000 -0.101 0.000 1.239 114 I HN 0.338 nan 8.210 nan 0.000 0.421 115 V N 5.261 125.111 119.914 -0.107 0.000 2.320 115 V HA 0.390 4.514 4.120 0.006 0.000 0.265 115 V C 0.558 176.583 176.094 -0.115 0.000 1.048 115 V CA -0.524 61.662 62.300 -0.190 0.000 0.865 115 V CB 0.942 32.454 31.823 -0.520 0.000 1.043 115 V HN 0.789 nan 8.190 nan 0.000 0.474 116 A N 7.352 130.129 122.820 -0.070 0.000 2.354 116 A HA 0.784 5.108 4.320 0.006 0.000 0.281 116 A C -0.488 177.086 177.584 -0.016 0.000 1.174 116 A CA -0.084 51.925 52.037 -0.047 0.000 0.828 116 A CB 0.041 19.014 19.000 -0.045 0.000 1.099 116 A HN 0.789 nan 8.150 nan 0.000 0.516 117 L N 1.618 122.845 121.223 0.006 0.000 2.327 117 L HA 0.547 4.891 4.340 0.006 0.000 0.258 117 L C 1.456 178.356 176.870 0.050 0.000 1.024 117 L CA -0.795 54.078 54.840 0.054 0.000 0.825 117 L CB 1.831 43.951 42.059 0.102 0.000 1.386 117 L HN 0.881 nan 8.230 nan 0.000 0.417 118 R N 0.835 121.379 120.500 0.075 0.000 2.080 118 R HA 0.288 4.632 4.340 0.006 0.000 0.222 118 R C 0.267 176.602 176.300 0.060 0.000 1.107 118 R CA 0.937 57.064 56.100 0.046 0.000 0.980 118 R CB 0.261 30.591 30.300 0.051 0.000 0.879 118 R HN 0.919 nan 8.270 nan 0.000 0.439 119 G N 0.823 109.693 108.800 0.117 0.000 2.674 119 G HA2 -0.140 3.824 3.960 0.006 0.000 0.686 119 G HA3 -0.140 3.824 3.960 0.006 0.000 0.686 119 G C -1.641 173.350 174.900 0.152 0.000 1.195 119 G CA -0.577 44.619 45.100 0.161 0.000 0.776 119 G HN 0.239 nan 8.290 nan 0.000 0.654 120 D N 1.118 121.620 120.400 0.169 0.000 2.344 120 D HA 0.334 4.978 4.640 0.006 0.000 0.253 120 D C 1.294 177.647 176.300 0.087 0.000 1.255 120 D CA -0.124 53.945 54.000 0.115 0.000 0.894 120 D CB 1.416 42.274 40.800 0.096 0.000 1.067 120 D HN 0.486 nan 8.370 nan 0.000 0.492 129 E N 0.799 120.892 120.200 -0.178 0.000 2.158 129 E HA 0.179 4.533 4.350 0.006 0.000 0.191 129 E C 0.941 177.439 176.600 -0.170 0.000 0.982 129 E CA 1.459 57.777 56.400 -0.138 0.000 0.823 129 E CB -0.361 29.288 29.700 -0.084 0.000 0.766 129 E HN 0.587 nan 8.360 nan 0.000 0.468 130 M N -2.498 116.967 119.600 -0.226 0.000 2.619 130 M HA 0.778 5.262 4.480 0.006 0.000 0.297 130 M C -1.262 174.847 176.300 -0.317 0.000 1.229 130 M CA -1.159 54.027 55.300 -0.190 0.000 0.860 130 M CB 1.871 34.424 32.600 -0.078 0.000 1.741 130 M HN -0.019 nan 8.290 nan 0.000 0.462 131 Y N -0.178 120.107 120.300 -0.025 0.000 2.568 131 Y HA 0.675 5.233 4.550 0.012 0.000 0.327 131 Y C 1.390 177.275 175.900 -0.025 0.000 1.163 131 Y CA -0.051 58.031 58.100 -0.030 0.000 1.219 131 Y CB 1.703 40.141 38.460 -0.035 0.000 1.308 131 Y HN 0.927 nan 8.280 nan 0.000 0.503 132 A N 0.180 123.098 122.820 0.163 0.000 1.927 132 A HA -0.259 4.065 4.320 0.006 0.000 0.220 132 A C 2.199 179.821 177.584 0.062 0.000 1.185 132 A CA 2.656 54.743 52.037 0.083 0.000 0.639 132 A CB -1.384 17.665 19.000 0.082 0.000 0.820 132 A HN 0.803 nan 8.150 nan 0.000 0.451 133 S N 0.057 115.803 115.700 0.078 0.000 2.399 133 S HA -0.202 4.272 4.470 0.006 0.000 0.231 133 S C 1.404 176.027 174.600 0.038 0.000 1.022 133 S CA 1.425 59.652 58.200 0.045 0.000 0.983 133 S CB -0.538 62.681 63.200 0.031 0.000 0.803 133 S HN 0.592 nan 8.310 nan 0.000 0.480 134 D N 1.343 121.778 120.400 0.058 0.000 2.144 134 D HA -0.008 4.636 4.640 0.006 0.000 0.200 134 D C 1.894 178.196 176.300 0.004 0.000 0.978 134 D CA 0.848 54.867 54.000 0.032 0.000 0.833 134 D CB -0.343 40.480 40.800 0.039 0.000 0.961 134 D HN 0.379 nan 8.370 nan 0.000 0.470 135 L N 0.911 122.133 121.223 -0.002 0.000 2.056 135 L HA -0.107 4.237 4.340 0.006 0.000 0.207 135 L C 2.225 179.075 176.870 -0.034 0.000 1.078 135 L CA 1.184 56.006 54.840 -0.030 0.000 0.749 135 L CB -0.460 41.576 42.059 -0.038 0.000 0.901 135 L HN -0.178 nan 8.230 nan 0.000 0.433 136 V N -0.550 119.354 119.914 -0.016 0.000 2.287 136 V HA -0.320 3.804 4.120 0.006 0.000 0.248 136 V C 2.486 178.575 176.094 -0.007 0.000 1.053 136 V CA 2.307 64.599 62.300 -0.014 0.000 1.027 136 V CB -1.199 30.624 31.823 -0.001 0.000 0.646 136 V HN 0.535 nan 8.190 nan 0.000 0.447 137 T N 0.276 114.827 114.554 -0.004 0.000 2.746 137 T HA -0.195 4.158 4.350 0.006 0.000 0.267 137 T C 1.905 176.600 174.700 -0.007 0.000 1.039 137 T CA 1.918 64.016 62.100 -0.003 0.000 1.142 137 T CB -0.332 68.536 68.868 -0.001 0.000 0.866 137 T HN 0.409 nan 8.240 nan 0.000 0.444 138 L N 0.534 121.748 121.223 -0.015 0.000 2.017 138 L HA -0.065 4.279 4.340 0.006 0.000 0.208 138 L C 2.231 179.092 176.870 -0.014 0.000 1.073 138 L CA 1.447 56.275 54.840 -0.021 0.000 0.745 138 L CB -0.315 41.723 42.059 -0.035 0.000 0.894 138 L HN 0.264 nan 8.230 nan 0.000 0.432 139 L N -0.358 120.849 121.223 -0.026 0.000 2.046 139 L HA -0.199 4.145 4.340 0.006 0.000 0.208 139 L C 2.694 179.646 176.870 0.137 0.000 1.077 139 L CA 0.966 55.802 54.840 -0.006 0.000 0.747 139 L CB -0.697 41.269 42.059 -0.155 0.000 0.896 139 L HN 0.194 nan 8.230 nan 0.000 0.432 140 K N 0.422 120.868 120.400 0.077 0.000 2.209 140 K HA -0.157 4.167 4.320 0.006 0.000 0.204 140 K C 1.872 178.470 176.600 -0.003 0.000 1.048 140 K CA 1.171 57.491 56.287 0.055 0.000 0.940 140 K CB -0.211 32.303 32.500 0.023 0.000 0.729 140 K HN 0.465 nan 8.250 nan 0.000 0.451 141 E N 0.289 120.486 120.200 -0.005 0.000 2.152 141 E HA -0.089 4.264 4.350 0.006 0.000 0.192 141 E C 1.997 178.564 176.600 -0.055 0.000 0.983 141 E CA 0.624 57.005 56.400 -0.032 0.000 0.818 141 E CB 0.123 29.809 29.700 -0.023 0.000 0.758 141 E HN -0.038 nan 8.360 nan 0.000 0.467 142 V N 0.856 120.756 119.914 -0.023 0.000 2.283 142 V HA -0.048 4.076 4.120 0.006 0.000 0.243 142 V C 0.863 176.804 176.094 -0.254 0.000 1.039 142 V CA 1.380 63.650 62.300 -0.051 0.000 1.016 142 V CB -0.090 31.793 31.823 0.100 0.000 0.650 142 V HN 0.285 nan 8.190 nan 0.000 0.449 143 A N -0.833 121.781 122.820 -0.344 0.000 2.599 143 A HA 0.525 4.849 4.320 0.006 0.000 0.290 143 A C -1.188 175.974 177.584 -0.704 0.000 1.101 143 A CA -0.247 51.227 52.037 -0.939 0.000 0.674 143 A CB 0.952 18.643 19.000 -2.181 0.000 1.277 143 A HN 0.150 nan 8.150 nan 0.000 0.419 144 D N 0.671 120.596 120.400 -0.792 0.000 2.885 144 D HA 0.365 5.009 4.640 0.006 0.000 0.234 144 D C -0.556 175.679 176.300 -0.108 0.000 1.129 144 D CA 0.230 54.051 54.000 -0.298 0.000 0.991 144 D CB -1.083 39.635 40.800 -0.137 0.000 1.137 144 D HN 0.276 nan 8.370 nan 0.000 0.459 145 F N 0.578 120.517 119.950 -0.019 0.000 2.496 145 F HA 0.113 4.646 4.527 0.010 0.000 0.344 145 F C 1.383 177.238 175.800 0.092 0.000 1.155 145 F CA -0.276 57.831 58.000 0.179 0.000 1.302 145 F CB 0.469 39.559 39.000 0.149 0.000 1.159 145 F HN 0.037 nan 8.300 nan 0.000 0.595 146 D N 2.699 123.283 120.400 0.306 0.000 2.277 146 D HA 0.381 5.025 4.640 0.006 0.000 0.249 146 D C -0.718 175.614 176.300 0.052 0.000 1.134 146 D CA -0.004 54.003 54.000 0.011 0.000 0.863 146 D CB 0.516 41.184 40.800 -0.222 0.000 1.143 146 D HN 0.295 nan 8.370 nan 0.000 0.458 147 I N 2.143 122.709 120.570 -0.007 0.000 2.498 147 I HA 0.232 4.406 4.170 0.006 0.000 0.290 147 I C -0.177 175.940 176.117 -0.001 0.000 1.032 147 I CA -0.671 60.657 61.300 0.046 0.000 1.073 147 I CB 2.068 40.090 38.000 0.037 0.000 1.251 147 I HN 0.144 nan 8.210 nan 0.000 0.426 148 S N 4.838 120.567 115.700 0.048 0.000 2.503 148 S HA 0.761 5.235 4.470 0.006 0.000 0.301 148 S C -0.433 174.146 174.600 -0.035 0.000 1.087 148 S CA -0.687 57.515 58.200 0.003 0.000 1.042 148 S CB 2.238 65.455 63.200 0.028 0.000 1.043 148 S HN 0.461 nan 8.310 nan 0.000 0.489 149 V N -0.353 119.541 119.914 -0.034 0.000 3.074 149 V HA 1.008 5.131 4.120 0.006 0.000 0.314 149 V C -0.113 175.956 176.094 -0.041 0.000 1.117 149 V CA -1.445 60.839 62.300 -0.026 0.000 1.014 149 V CB 1.232 33.057 31.823 0.003 0.000 1.057 149 V HN 0.948 nan 8.190 nan 0.000 0.438 150 A N 1.367 124.164 122.820 -0.038 0.000 2.363 150 A HA 0.895 5.219 4.320 0.006 0.000 0.270 150 A C 0.297 177.735 177.584 -0.244 0.000 1.121 150 A CA 0.176 52.121 52.037 -0.153 0.000 0.800 150 A CB 0.328 19.266 19.000 -0.104 0.000 1.052 150 A HN 2.274 nan 8.150 nan 0.000 0.493 151 A N 1.525 124.102 122.820 -0.405 0.000 2.401 151 A HA 0.742 5.066 4.320 0.006 0.000 0.310 151 A C -1.484 175.680 177.584 -0.701 0.000 1.075 151 A CA -0.448 51.429 52.037 -0.265 0.000 0.746 151 A CB 0.893 19.951 19.000 0.096 0.000 1.277 151 A HN 0.806 nan 8.150 nan 0.000 0.425 152 Y N 1.744 121.905 120.300 -0.232 0.000 2.526 152 Y HA 0.365 4.918 4.550 0.005 0.000 0.328 152 Y C -2.086 173.314 175.900 -0.833 0.000 0.995 152 Y CA -1.838 56.050 58.100 -0.354 0.000 1.304 152 Y CB 1.741 40.120 38.460 -0.134 0.000 1.096 152 Y HN 0.527 nan 8.280 nan 0.000 0.499 153 P HA -0.150 nan 4.420 nan 0.000 0.218 153 P C 0.282 177.355 177.300 -0.379 0.000 1.148 153 P CA 1.596 64.138 63.100 -0.929 0.000 0.822 153 P CB 0.381 31.809 31.700 -0.453 0.000 0.784 154 E N -1.066 119.017 120.200 -0.194 0.000 2.499 154 E HA 0.244 4.597 4.350 0.006 0.000 0.199 154 E C -0.713 175.855 176.600 -0.054 0.000 1.016 154 E CA -0.294 56.059 56.400 -0.080 0.000 0.933 154 E CB 0.375 30.053 29.700 -0.038 0.000 1.050 154 E HN -0.185 nan 8.360 nan 0.000 0.462 155 V N 1.805 121.691 119.914 -0.047 0.000 3.478 155 V HA -0.243 3.881 4.120 0.006 0.000 0.498 155 V C 0.096 176.142 176.094 -0.081 0.000 0.682 155 V CA 0.277 62.572 62.300 -0.010 0.000 2.047 155 V CB -0.804 31.015 31.823 -0.007 0.000 2.481 155 V HN 0.616 nan 8.190 nan 0.000 0.507 156 H N 7.272 126.170 119.070 -0.287 0.000 2.928 156 H HA 0.101 4.659 4.556 0.003 0.000 0.338 156 H C -1.478 173.676 175.328 -0.290 0.000 1.047 156 H CA -0.515 55.184 56.048 -0.581 0.000 1.435 156 H CB 1.640 30.923 29.762 -0.799 0.000 1.428 156 H HN 0.412 nan 8.280 nan 0.000 0.590 157 P HA -0.158 nan 4.420 nan 0.000 0.217 157 P C 0.551 177.774 177.300 -0.127 0.000 1.148 157 P CA 1.629 64.529 63.100 -0.332 0.000 0.834 157 P CB 0.242 31.698 31.700 -0.406 0.000 0.783 158 E N -1.249 118.986 120.200 0.059 0.000 2.474 158 E HA 0.204 4.558 4.350 0.006 0.000 0.194 158 E C 0.701 177.357 176.600 0.094 0.000 1.041 158 E CA -0.364 56.115 56.400 0.133 0.000 0.874 158 E CB -0.043 29.788 29.700 0.219 0.000 0.914 158 E HN 0.143 nan 8.360 nan 0.000 0.498 159 A N 1.766 124.643 122.820 0.094 0.000 2.531 159 A HA -0.069 4.255 4.320 0.006 0.000 0.236 159 A C 1.185 178.769 177.584 -0.000 0.000 1.062 159 A CA 0.222 52.269 52.037 0.015 0.000 0.760 159 A CB 0.403 19.409 19.000 0.010 0.000 0.995 159 A HN 0.123 nan 8.150 nan 0.000 0.501 160 K N 0.573 120.963 120.400 -0.016 0.000 2.148 160 K HA -0.062 4.262 4.320 0.006 0.000 0.204 160 K C 0.464 177.058 176.600 -0.009 0.000 1.050 160 K CA 1.504 57.782 56.287 -0.014 0.000 0.942 160 K CB -0.122 32.364 32.500 -0.023 0.000 0.724 160 K HN 0.997 nan 8.250 nan 0.000 0.446 161 S N -3.461 112.235 115.700 -0.007 0.000 2.615 161 S HA 0.465 4.939 4.470 0.006 0.000 0.268 161 S C 0.386 174.994 174.600 0.013 0.000 1.146 161 S CA -0.529 57.672 58.200 0.001 0.000 0.818 161 S CB 0.973 64.172 63.200 -0.001 0.000 1.111 161 S HN 0.014 nan 8.310 nan 0.000 0.465 162 A N 0.772 123.605 122.820 0.022 0.000 1.933 162 A HA -0.046 4.278 4.320 0.006 0.000 0.218 162 A C 2.106 179.721 177.584 0.052 0.000 1.175 162 A CA 1.590 53.656 52.037 0.047 0.000 0.628 162 A CB -0.958 18.072 19.000 0.050 0.000 0.814 162 A HN 0.740 nan 8.150 nan 0.000 0.444 163 Q N -0.374 119.443 119.800 0.027 0.000 2.050 163 Q HA -0.152 4.192 4.340 0.006 0.000 0.202 163 Q C 2.447 178.453 176.000 0.010 0.000 0.980 163 Q CA 1.676 57.488 55.803 0.016 0.000 0.840 163 Q CB -0.748 27.991 28.738 0.002 0.000 0.898 163 Q HN 0.658 nan 8.270 nan 0.000 0.424 164 A N 1.243 124.063 122.820 0.000 0.000 1.933 164 A HA -0.207 4.117 4.320 0.006 0.000 0.218 164 A C 1.859 179.438 177.584 -0.010 0.000 1.175 164 A CA 1.850 53.876 52.037 -0.018 0.000 0.628 164 A CB -0.555 18.425 19.000 -0.033 0.000 0.814 164 A HN 0.301 nan 8.150 nan 0.000 0.444 165 D N -0.836 119.577 120.400 0.021 0.000 2.144 165 D HA -0.107 4.537 4.640 0.006 0.000 0.200 165 D C 1.745 178.109 176.300 0.108 0.000 0.978 165 D CA 0.949 54.983 54.000 0.056 0.000 0.833 165 D CB -0.132 40.720 40.800 0.086 0.000 0.961 165 D HN 0.256 nan 8.370 nan 0.000 0.470 166 L N 0.129 121.420 121.223 0.113 0.000 2.056 166 L HA 0.012 4.356 4.340 0.006 0.000 0.207 166 L C 2.016 178.908 176.870 0.036 0.000 1.078 166 L CA 1.361 56.265 54.840 0.107 0.000 0.749 166 L CB -0.472 41.625 42.059 0.063 0.000 0.901 166 L HN 0.120 nan 8.230 nan 0.000 0.433 167 L N -0.348 120.881 121.223 0.010 0.000 2.131 167 L HA -0.198 4.146 4.340 0.006 0.000 0.210 167 L C 2.267 179.126 176.870 -0.018 0.000 1.092 167 L CA 1.363 56.195 54.840 -0.014 0.000 0.759 167 L CB -0.641 41.402 42.059 -0.026 0.000 0.903 167 L HN 0.447 nan 8.230 nan 0.000 0.435 168 N N 0.499 119.190 118.700 -0.014 0.000 2.142 168 N HA -0.209 4.534 4.740 0.006 0.000 0.186 168 N C 1.761 177.277 175.510 0.011 0.000 1.023 168 N CA 0.988 54.020 53.050 -0.028 0.000 0.852 168 N CB -0.096 38.360 38.487 -0.052 0.000 0.998 168 N HN 0.131 nan 8.380 nan 0.000 0.424 169 L N 1.272 122.527 121.223 0.054 0.000 2.046 169 L HA -0.055 4.289 4.340 0.006 0.000 0.208 169 L C 2.145 179.029 176.870 0.023 0.000 1.077 169 L CA 1.784 56.665 54.840 0.068 0.000 0.747 169 L CB -0.811 41.325 42.059 0.128 0.000 0.896 169 L HN 0.200 nan 8.230 nan 0.000 0.432 170 K N -0.714 119.688 120.400 0.002 0.000 2.097 170 K HA -0.244 4.079 4.320 0.006 0.000 0.206 170 K C 2.396 178.987 176.600 -0.015 0.000 1.049 170 K CA 1.449 57.725 56.287 -0.018 0.000 0.933 170 K CB -0.112 32.370 32.500 -0.029 0.000 0.717 170 K HN 0.269 nan 8.250 nan 0.000 0.442 171 R N 0.817 121.308 120.500 -0.014 0.000 2.073 171 R HA -0.086 4.258 4.340 0.006 0.000 0.234 171 R C 2.033 178.330 176.300 -0.006 0.000 1.134 171 R CA 1.767 57.858 56.100 -0.016 0.000 0.952 171 R CB 0.089 30.373 30.300 -0.027 0.000 0.850 171 R HN 0.121 nan 8.270 nan 0.000 0.433 172 K N -0.459 119.942 120.400 0.003 0.000 2.057 172 K HA -0.084 4.240 4.320 0.006 0.000 0.206 172 K C 1.984 178.586 176.600 0.003 0.000 1.050 172 K CA 1.431 57.723 56.287 0.009 0.000 0.935 172 K CB -0.017 32.496 32.500 0.022 0.000 0.715 172 K HN 0.053 nan 8.250 nan 0.000 0.439 173 V N 2.116 122.029 119.914 -0.001 0.000 2.358 173 V HA -0.223 3.901 4.120 0.006 0.000 0.246 173 V C 1.529 177.616 176.094 -0.011 0.000 1.047 173 V CA 1.886 64.181 62.300 -0.008 0.000 1.035 173 V CB -0.409 31.405 31.823 -0.015 0.000 0.658 173 V HN 0.251 nan 8.190 nan 0.000 0.452 174 D N 0.491 120.883 120.400 -0.013 0.000 2.218 174 D HA -0.086 4.557 4.640 0.006 0.000 0.204 174 D C 2.088 178.383 176.300 -0.010 0.000 0.976 174 D CA 1.444 55.435 54.000 -0.014 0.000 0.853 174 D CB -0.231 40.559 40.800 -0.016 0.000 0.939 174 D HN 0.454 nan 8.370 nan 0.000 0.481 175 A N -0.593 122.223 122.820 -0.006 0.000 2.119 175 A HA 0.333 4.656 4.320 0.006 0.000 0.217 175 A C 1.831 179.414 177.584 -0.001 0.000 1.153 175 A CA 1.589 53.624 52.037 -0.003 0.000 0.692 175 A CB 0.075 19.076 19.000 0.001 0.000 0.799 175 A HN 0.311 nan 8.150 nan 0.000 0.458 176 G N -2.862 105.937 108.800 -0.002 0.000 2.613 176 G HA2 0.282 4.246 3.960 0.006 0.000 0.199 176 G HA3 0.282 4.246 3.960 0.006 0.000 0.199 176 G C 0.348 175.248 174.900 0.001 0.000 0.991 176 G CA -0.022 45.078 45.100 0.001 0.000 0.756 176 G HN 1.289 nan 8.290 nan 0.000 0.515 177 A N 0.422 123.240 122.820 -0.003 0.000 2.546 177 A HA 0.519 4.843 4.320 0.006 0.000 0.243 177 A C 1.084 178.657 177.584 -0.019 0.000 1.063 177 A CA 1.150 53.182 52.037 -0.008 0.000 0.757 177 A CB 0.101 19.097 19.000 -0.006 0.000 0.991 177 A HN 0.345 nan 8.150 nan 0.000 0.503 178 N N 0.391 119.070 118.700 -0.035 0.000 2.415 178 N HA 0.095 4.839 4.740 0.006 0.000 0.176 178 N C 0.467 175.948 175.510 -0.049 0.000 1.042 178 N CA 1.058 54.077 53.050 -0.052 0.000 0.902 178 N CB 0.140 38.570 38.487 -0.095 0.000 0.986 178 N HN 0.827 nan 8.380 nan 0.000 0.447 179 R N -1.419 119.055 120.500 -0.042 0.000 2.712 179 R HA 0.739 5.083 4.340 0.006 0.000 0.272 179 R C -1.999 174.293 176.300 -0.012 0.000 1.032 179 R CA -1.049 55.037 56.100 -0.023 0.000 0.874 179 R CB 0.846 31.134 30.300 -0.020 0.000 1.256 179 R HN -0.128 nan 8.270 nan 0.000 0.468 180 A N 2.253 125.077 122.820 0.005 0.000 2.342 180 A HA 0.738 5.061 4.320 0.006 0.000 0.323 180 A C -0.680 176.912 177.584 0.014 0.000 1.125 180 A CA -0.979 51.066 52.037 0.014 0.000 0.785 180 A CB 1.022 20.052 19.000 0.050 0.000 1.221 180 A HN 0.603 nan 8.150 nan 0.000 0.463 181 I N 2.177 122.733 120.570 -0.024 0.000 2.406 181 I HA 0.338 4.512 4.170 0.006 0.000 0.290 181 I C 0.695 176.804 176.117 -0.013 0.000 0.999 181 I CA -0.471 60.804 61.300 -0.043 0.000 1.124 181 I CB 2.322 40.220 38.000 -0.170 0.000 1.289 181 I HN 0.798 nan 8.210 nan 0.000 0.441 182 T N 1.992 116.585 114.554 0.064 0.000 2.913 182 T HA 0.303 4.657 4.350 0.006 0.000 0.287 182 T C -0.119 174.654 174.700 0.123 0.000 1.008 182 T CA -0.649 61.487 62.100 0.059 0.000 1.067 182 T CB 1.635 70.640 68.868 0.228 0.000 0.996 182 T HN 0.504 nan 8.240 nan 0.000 0.513 183 Q N 1.377 121.159 119.800 -0.030 0.000 2.474 183 Q HA 0.321 4.665 4.340 0.006 0.000 0.256 183 Q C -0.270 175.803 176.000 0.121 0.000 1.048 183 Q CA -0.461 55.346 55.803 0.005 0.000 0.922 183 Q CB -0.085 28.601 28.738 -0.088 0.000 1.288 183 Q HN 0.661 nan 8.270 nan 0.000 0.484 184 F N 1.645 121.671 119.950 0.128 0.000 2.485 184 F HA 0.562 5.091 4.527 0.004 0.000 0.327 184 F C -0.293 175.427 175.800 -0.133 0.000 1.203 184 F CA -1.002 56.945 58.000 -0.089 0.000 1.295 184 F CB 0.195 39.083 39.000 -0.187 0.000 1.191 184 F HN 0.407 nan 8.300 nan 0.000 0.588 185 F N -1.985 117.877 119.950 -0.147 0.000 2.686 185 F HA 0.648 5.179 4.527 0.005 0.000 0.311 185 F C -1.274 174.237 175.800 -0.482 0.000 1.128 185 F CA -1.870 56.001 58.000 -0.214 0.000 0.946 185 F CB 0.875 39.846 39.000 -0.047 0.000 1.336 185 F HN 0.423 nan 8.300 nan 0.000 0.457 186 F N -0.880 119.329 119.950 0.431 0.000 2.817 186 F HA 0.227 4.757 4.527 0.005 0.000 0.333 186 F C 0.306 176.343 175.800 0.396 0.000 1.085 186 F CA -0.234 57.960 58.000 0.322 0.000 1.170 186 F CB 0.650 39.755 39.000 0.174 0.000 1.066 186 F HN 0.474 nan 8.300 nan 0.000 0.564 187 D N 1.046 121.760 120.400 0.523 0.000 2.467 187 D HA 0.186 4.830 4.640 0.006 0.000 0.220 187 D C 1.153 177.674 176.300 0.368 0.000 1.103 187 D CA 0.185 54.423 54.000 0.397 0.000 0.886 187 D CB 1.250 42.210 40.800 0.267 0.000 1.025 187 D HN -0.057 nan 8.370 nan 0.000 0.514 188 V N 3.710 123.871 119.914 0.410 0.000 2.392 188 V HA -0.221 3.903 4.120 0.006 0.000 0.249 188 V C 2.307 178.499 176.094 0.163 0.000 1.059 188 V CA 1.867 64.370 62.300 0.337 0.000 1.051 188 V CB -0.460 31.571 31.823 0.347 0.000 0.658 188 V HN 0.636 nan 8.190 nan 0.000 0.455 189 E N -0.266 120.026 120.200 0.153 0.000 2.153 189 E HA -0.232 4.121 4.350 0.006 0.000 0.194 189 E C 2.411 179.029 176.600 0.031 0.000 0.988 189 E CA 1.258 57.713 56.400 0.092 0.000 0.811 189 E CB -0.147 29.611 29.700 0.097 0.000 0.746 189 E HN 0.568 nan 8.360 nan 0.000 0.466 190 S N -0.600 115.112 115.700 0.019 0.000 2.370 190 S HA -0.229 4.245 4.470 0.006 0.000 0.226 190 S C 1.858 176.380 174.600 -0.129 0.000 1.033 190 S CA 1.399 59.579 58.200 -0.034 0.000 1.011 190 S CB -0.432 62.758 63.200 -0.017 0.000 0.852 190 S HN 0.570 nan 8.310 nan 0.000 0.457 191 Y N 1.794 121.835 120.300 -0.432 0.000 2.200 191 Y HA 0.035 4.588 4.550 0.005 0.000 0.290 191 Y C 1.880 177.685 175.900 -0.157 0.000 1.137 191 Y CA 1.618 59.407 58.100 -0.519 0.000 1.163 191 Y CB -0.465 37.304 38.460 -1.152 0.000 0.988 191 Y HN 0.247 nan 8.280 nan 0.000 0.518 192 L N 0.147 121.252 121.223 -0.198 0.000 2.017 192 L HA -0.230 4.114 4.340 0.006 0.000 0.208 192 L C 2.754 179.505 176.870 -0.198 0.000 1.073 192 L CA 1.966 56.694 54.840 -0.186 0.000 0.745 192 L CB -0.638 41.428 42.059 0.012 0.000 0.894 192 L HN 0.164 nan 8.230 nan 0.000 0.432 193 R N -0.226 120.210 120.500 -0.107 0.000 2.096 193 R HA -0.225 4.119 4.340 0.006 0.000 0.235 193 R C 2.386 178.636 176.300 -0.083 0.000 1.127 193 R CA 1.587 57.646 56.100 -0.070 0.000 0.968 193 R CB -0.358 29.933 30.300 -0.015 0.000 0.861 193 R HN 0.207 nan 8.270 nan 0.000 0.440 194 F N 1.501 121.300 119.950 -0.252 0.000 2.134 194 F HA -0.125 4.406 4.527 0.007 0.000 0.299 194 F C 2.485 178.114 175.800 -0.285 0.000 1.097 194 F CA 1.790 59.646 58.000 -0.241 0.000 1.264 194 F CB -0.330 38.518 39.000 -0.253 0.000 1.001 194 F HN -0.068 nan 8.300 nan 0.000 0.479 195 R N 0.291 120.499 120.500 -0.487 0.000 2.091 195 R HA -0.181 4.162 4.340 0.006 0.000 0.238 195 R C 1.913 177.988 176.300 -0.376 0.000 1.136 195 R CA 2.068 57.855 56.100 -0.521 0.000 0.959 195 R CB -0.568 29.396 30.300 -0.561 0.000 0.856 195 R HN 0.252 nan 8.270 nan 0.000 0.437 196 D N 0.051 120.283 120.400 -0.281 0.000 2.117 196 D HA -0.146 4.497 4.640 0.006 0.000 0.197 196 D C 2.016 178.190 176.300 -0.210 0.000 0.987 196 D CA 1.129 55.012 54.000 -0.195 0.000 0.829 196 D CB -0.125 40.597 40.800 -0.131 0.000 0.961 196 D HN 0.301 nan 8.370 nan 0.000 0.460 197 R N 0.082 120.430 120.500 -0.253 0.000 2.092 197 R HA -0.053 4.291 4.340 0.006 0.000 0.231 197 R C 2.528 178.647 176.300 -0.302 0.000 1.119 197 R CA 0.734 56.691 56.100 -0.238 0.000 0.970 197 R CB -0.619 29.556 30.300 -0.209 0.000 0.864 197 R HN 0.242 nan 8.270 nan 0.000 0.440 198 C N 0.214 119.234 119.300 -0.467 0.000 2.432 198 C HA -0.065 4.399 4.460 0.006 0.000 0.277 198 C C 2.795 177.640 174.990 -0.241 0.000 1.249 198 C CA 0.487 59.258 59.018 -0.412 0.000 1.725 198 C CB -0.671 26.758 27.740 -0.520 0.000 2.028 198 C HN 0.265 nan 8.230 nan 0.000 0.477 199 V N 0.762 120.548 119.914 -0.214 0.000 2.343 199 V HA -0.203 3.921 4.120 0.006 0.000 0.247 199 V C 2.463 178.487 176.094 -0.116 0.000 1.051 199 V CA 2.398 64.612 62.300 -0.142 0.000 1.036 199 V CB -0.818 30.931 31.823 -0.123 0.000 0.654 199 V HN 0.562 nan 8.190 nan 0.000 0.451 200 S N 0.321 115.948 115.700 -0.122 0.000 2.399 200 S HA -0.121 4.353 4.470 0.006 0.000 0.231 200 S C 1.962 176.511 174.600 -0.086 0.000 1.022 200 S CA 1.296 59.440 58.200 -0.093 0.000 0.983 200 S CB -0.377 62.769 63.200 -0.089 0.000 0.803 200 S HN 0.654 nan 8.310 nan 0.000 0.480 201 A N 0.209 122.966 122.820 -0.105 0.000 2.238 201 A HA 0.481 4.804 4.320 0.006 0.000 0.208 201 A C 1.628 179.167 177.584 -0.076 0.000 1.177 201 A CA 0.789 52.773 52.037 -0.088 0.000 0.804 201 A CB -0.767 18.172 19.000 -0.102 0.000 0.823 201 A HN 0.858 nan 8.150 nan 0.000 0.482 202 G N -0.797 107.956 108.800 -0.078 0.000 2.143 202 G HA2 -0.218 3.745 3.960 0.006 0.000 0.249 202 G HA3 -0.218 3.745 3.960 0.006 0.000 0.249 202 G C 0.102 174.962 174.900 -0.066 0.000 0.981 202 G CA 0.172 45.234 45.100 -0.064 0.000 0.665 202 G HN 0.494 nan 8.290 nan 0.000 0.528 203 I N 1.492 122.010 120.570 -0.086 0.000 2.347 203 I HA 0.187 4.361 4.170 0.006 0.000 0.294 203 I C 0.439 176.509 176.117 -0.078 0.000 1.090 203 I CA -0.370 60.881 61.300 -0.082 0.000 1.314 203 I CB 0.783 38.718 38.000 -0.108 0.000 1.423 203 I HN -0.075 nan 8.210 nan 0.000 0.503 204 D N 4.502 124.868 120.400 -0.057 0.000 2.350 204 D HA 0.015 4.658 4.640 0.006 0.000 0.213 204 D C 0.820 177.095 176.300 -0.042 0.000 1.031 204 D CA 0.370 54.341 54.000 -0.049 0.000 0.861 204 D CB 0.258 41.035 40.800 -0.039 0.000 0.926 204 D HN 0.383 nan 8.370 nan 0.000 0.520 205 V N -1.071 118.819 119.914 -0.040 0.000 3.214 205 V HA 0.239 4.363 4.120 0.006 0.000 0.306 205 V C 0.605 176.682 176.094 -0.027 0.000 1.078 205 V CA -0.860 61.423 62.300 -0.030 0.000 1.077 205 V CB 1.165 32.973 31.823 -0.025 0.000 1.121 205 V HN -0.224 nan 8.190 nan 0.000 0.468 206 E N 1.915 122.105 120.200 -0.016 0.000 2.360 206 E HA 0.290 4.644 4.350 0.006 0.000 0.269 206 E C -0.425 176.183 176.600 0.013 0.000 1.022 206 E CA -0.247 56.149 56.400 -0.006 0.000 0.887 206 E CB 0.996 30.694 29.700 -0.003 0.000 0.990 206 E HN 0.534 nan 8.360 nan 0.000 0.426 207 I N 5.050 125.643 120.570 0.038 0.000 2.313 207 I HA 0.233 4.406 4.170 0.006 0.000 0.286 207 I C 0.460 176.679 176.117 0.169 0.000 1.091 207 I CA -0.472 60.894 61.300 0.110 0.000 1.216 207 I CB -0.374 37.684 38.000 0.097 0.000 1.434 207 I HN 0.280 nan 8.210 nan 0.000 0.487 208 I N 8.585 129.206 120.570 0.084 0.000 2.379 208 I HA 0.164 4.338 4.170 0.006 0.000 0.290 208 I C -1.819 174.294 176.117 -0.007 0.000 1.063 208 I CA -1.581 59.713 61.300 -0.010 0.000 1.351 208 I CB 0.854 38.837 38.000 -0.029 0.000 1.410 208 I HN 0.226 nan 8.210 nan 0.000 0.505 209 P HA 0.068 nan 4.420 nan 0.000 0.271 209 P C -0.070 177.140 177.300 -0.150 0.000 1.220 209 P CA -0.130 62.900 63.100 -0.118 0.000 0.768 209 P CB 0.856 32.320 31.700 -0.392 0.000 0.848 210 G N 4.742 113.506 108.800 -0.060 0.000 2.327 210 G HA2 0.429 4.393 3.960 0.006 0.000 0.302 210 G HA3 0.429 4.393 3.960 0.006 0.000 0.302 210 G C -0.228 174.490 174.900 -0.305 0.000 1.113 210 G CA -0.429 44.525 45.100 -0.244 0.000 0.921 210 G HN 0.396 nan 8.290 nan 0.000 0.425 211 I N 3.103 123.362 120.570 -0.518 0.000 2.336 211 I HA 0.232 4.405 4.170 0.006 0.000 0.292 211 I C -0.401 175.645 176.117 -0.118 0.000 0.991 211 I CA -0.974 60.088 61.300 -0.396 0.000 1.227 211 I CB 1.513 39.195 38.000 -0.530 0.000 1.366 211 I HN 0.257 nan 8.210 nan 0.000 0.466 212 L N 10.010 131.206 121.223 -0.045 0.000 2.301 212 L HA 0.576 4.920 4.340 0.006 0.000 0.278 212 L C -2.508 174.405 176.870 0.073 0.000 1.022 212 L CA -1.552 53.292 54.840 0.007 0.000 0.854 212 L CB 1.050 42.903 42.059 -0.343 0.000 1.226 212 L HN 0.255 nan 8.230 nan 0.000 0.429 213 P HA 0.168 nan 4.420 nan 0.000 0.276 213 P C -1.080 176.285 177.300 0.108 0.000 1.243 213 P CA -0.096 63.095 63.100 0.152 0.000 0.768 213 P CB 1.078 32.863 31.700 0.143 0.000 0.856 214 V N 3.318 123.320 119.914 0.146 0.000 2.350 214 V HA 0.186 4.309 4.120 0.006 0.000 0.276 214 V C 1.111 177.275 176.094 0.116 0.000 1.028 214 V CA 0.307 62.637 62.300 0.050 0.000 0.860 214 V CB 1.063 32.840 31.823 -0.077 0.000 0.990 214 V HN 0.698 nan 8.190 nan 0.000 0.453 215 S N 2.606 118.340 115.700 0.057 0.000 2.613 215 S HA 0.163 4.637 4.470 0.006 0.000 0.235 215 S C 0.705 175.351 174.600 0.077 0.000 1.073 215 S CA -0.170 58.099 58.200 0.115 0.000 0.899 215 S CB 0.172 63.417 63.200 0.076 0.000 0.818 215 S HN 0.587 nan 8.310 nan 0.000 0.484 216 N N 0.627 119.315 118.700 -0.020 0.000 2.621 216 N HA 0.308 5.052 4.740 0.006 0.000 0.237 216 N C -0.276 175.142 175.510 -0.154 0.000 0.997 216 N CA -0.581 52.444 53.050 -0.043 0.000 0.918 216 N CB 0.724 39.185 38.487 -0.043 0.000 1.122 216 N HN 0.194 nan 8.380 nan 0.000 0.510 217 F N 4.555 124.274 119.950 -0.385 0.000 2.146 217 F HA -0.070 4.463 4.527 0.009 0.000 0.298 217 F C 2.306 177.926 175.800 -0.300 0.000 1.096 217 F CA 2.188 59.841 58.000 -0.579 0.000 1.275 217 F CB -0.157 38.343 39.000 -0.834 0.000 1.008 217 F HN 0.522 nan 8.300 nan 0.000 0.480 218 K N 0.037 120.312 120.400 -0.207 0.000 2.044 218 K HA -0.223 4.101 4.320 0.006 0.000 0.210 218 K C 1.840 178.281 176.600 -0.264 0.000 1.049 218 K CA 2.021 58.176 56.287 -0.220 0.000 0.927 218 K CB -1.199 31.264 32.500 -0.061 0.000 0.713 218 K HN 0.450 nan 8.250 nan 0.000 0.443 219 Q N -0.825 118.855 119.800 -0.200 0.000 2.123 219 Q HA 0.140 4.484 4.340 0.006 0.000 0.199 219 Q C 2.516 178.417 176.000 -0.164 0.000 0.966 219 Q CA 1.496 57.215 55.803 -0.140 0.000 0.845 219 Q CB -0.436 28.245 28.738 -0.095 0.000 0.907 219 Q HN 0.651 nan 8.270 nan 0.000 0.439 220 A N 1.474 124.115 122.820 -0.298 0.000 1.898 220 A HA -0.193 4.131 4.320 0.006 0.000 0.216 220 A C 2.145 179.561 177.584 -0.279 0.000 1.181 220 A CA 1.746 53.599 52.037 -0.306 0.000 0.620 220 A CB -0.407 18.348 19.000 -0.409 0.000 0.819 220 A HN 0.304 nan 8.150 nan 0.000 0.442 221 K N -0.095 119.947 120.400 -0.598 0.000 2.057 221 K HA -0.190 4.134 4.320 0.006 0.000 0.207 221 K C 2.334 178.813 176.600 -0.202 0.000 1.049 221 K CA 1.923 57.891 56.287 -0.532 0.000 0.931 221 K CB -0.324 31.660 32.500 -0.860 0.000 0.714 221 K HN 0.368 nan 8.250 nan 0.000 0.440 222 K N 0.536 120.839 120.400 -0.161 0.000 2.057 222 K HA -0.159 4.165 4.320 0.006 0.000 0.207 222 K C 1.874 178.468 176.600 -0.011 0.000 1.049 222 K CA 1.714 57.955 56.287 -0.078 0.000 0.931 222 K CB -1.175 31.285 32.500 -0.068 0.000 0.714 222 K HN 0.293 nan 8.250 nan 0.000 0.440 223 F N 0.958 120.881 119.950 -0.045 0.000 2.146 223 F HA 0.013 4.544 4.527 0.007 0.000 0.298 223 F C 2.803 178.696 175.800 0.154 0.000 1.096 223 F CA 1.255 59.291 58.000 0.061 0.000 1.275 223 F CB -0.140 38.923 39.000 0.105 0.000 1.008 223 F HN 0.279 nan 8.300 nan 0.000 0.480 224 A N -0.229 122.840 122.820 0.415 0.000 1.902 224 A HA -0.201 4.123 4.320 0.006 0.000 0.217 224 A C 1.921 179.557 177.584 0.086 0.000 1.181 224 A CA 2.030 54.264 52.037 0.327 0.000 0.623 224 A CB -0.884 18.337 19.000 0.368 0.000 0.818 224 A HN 0.339 nan 8.150 nan 0.000 0.443 225 D N -0.491 119.922 120.400 0.023 0.000 2.144 225 D HA -0.116 4.528 4.640 0.006 0.000 0.199 225 D C 1.851 178.106 176.300 -0.075 0.000 0.984 225 D CA 1.040 55.021 54.000 -0.031 0.000 0.834 225 D CB -0.267 40.503 40.800 -0.049 0.000 0.955 225 D HN 0.278 nan 8.370 nan 0.000 0.465 226 M N 0.122 119.651 119.600 -0.117 0.000 2.394 226 M HA -0.023 4.460 4.480 0.006 0.000 0.264 226 M C 1.538 177.717 176.300 -0.202 0.000 1.073 226 M CA 1.006 56.193 55.300 -0.189 0.000 1.111 226 M CB -0.712 31.703 32.600 -0.308 0.000 1.401 226 M HN 0.058 nan 8.290 nan 0.000 0.448 227 T N -3.987 110.470 114.554 -0.162 0.000 3.085 227 T HA 0.198 4.551 4.350 0.006 0.000 0.264 227 T C 0.333 174.939 174.700 -0.158 0.000 1.019 227 T CA -0.280 61.712 62.100 -0.181 0.000 0.910 227 T CB -0.095 68.682 68.868 -0.152 0.000 1.059 227 T HN 0.260 nan 8.240 nan 0.000 0.542 228 N N 0.261 118.895 118.700 -0.111 0.000 2.747 228 N HA -0.116 4.627 4.740 0.006 0.000 0.249 228 N C -0.598 174.886 175.510 -0.043 0.000 1.107 228 N CA 0.472 53.477 53.050 -0.076 0.000 0.707 228 N CB -2.106 36.322 38.487 -0.098 0.000 1.054 228 N HN 0.485 nan 8.380 nan 0.000 0.555 229 V N 0.754 120.652 119.914 -0.027 0.000 2.406 229 V HA 0.179 4.303 4.120 0.006 0.000 0.272 229 V C 1.220 177.394 176.094 0.134 0.000 1.043 229 V CA -0.653 61.662 62.300 0.025 0.000 0.915 229 V CB 1.361 33.149 31.823 -0.058 0.000 0.988 229 V HN 0.205 nan 8.190 nan 0.000 0.466 230 R N 5.205 125.791 120.500 0.142 0.000 2.442 230 R HA 0.357 4.701 4.340 0.006 0.000 0.291 230 R C -0.757 175.675 176.300 0.220 0.000 1.069 230 R CA -0.188 56.002 56.100 0.149 0.000 1.022 230 R CB 0.364 30.736 30.300 0.120 0.000 0.976 230 R HN 0.678 nan 8.270 nan 0.000 0.443 231 I N 7.511 128.162 120.570 0.134 0.000 2.328 231 I HA 0.280 4.454 4.170 0.006 0.000 0.287 231 I C -1.896 174.189 176.117 -0.052 0.000 1.012 231 I CA -2.519 58.817 61.300 0.059 0.000 1.195 231 I CB 1.721 39.744 38.000 0.037 0.000 1.350 231 I HN 0.522 nan 8.210 nan 0.000 0.464 232 P HA -0.005 nan 4.420 nan 0.000 0.266 232 P C 0.622 177.715 177.300 -0.345 0.000 1.193 232 P CA 0.046 62.967 63.100 -0.298 0.000 0.770 232 P CB 0.877 32.190 31.700 -0.645 0.000 0.836 233 A N 3.784 126.526 122.820 -0.131 0.000 1.940 233 A HA -0.161 4.162 4.320 0.006 0.000 0.219 233 A C 1.890 179.453 177.584 -0.035 0.000 1.176 233 A CA 1.497 53.509 52.037 -0.043 0.000 0.631 233 A CB -1.455 17.576 19.000 0.053 0.000 0.814 233 A HN 0.865 nan 8.150 nan 0.000 0.446 234 W N -1.150 120.178 121.300 0.046 0.000 2.402 234 W HA -0.107 4.558 4.660 0.008 0.000 0.286 234 W C 1.874 178.394 176.519 0.001 0.000 1.221 234 W CA 1.173 58.531 57.345 0.021 0.000 1.257 234 W CB -0.865 28.614 29.460 0.031 0.000 1.120 234 W HN 0.368 nan 8.180 nan 0.000 0.551 235 M N 1.888 121.056 119.600 -0.720 0.000 2.156 235 M HA -0.014 4.469 4.480 0.006 0.000 0.264 235 M C 2.592 178.714 176.300 -0.297 0.000 1.067 235 M CA 2.348 57.278 55.300 -0.618 0.000 1.131 235 M CB -0.389 31.632 32.600 -0.966 0.000 1.368 235 M HN -0.015 nan 8.290 nan 0.000 0.416 236 A N 0.260 122.922 122.820 -0.264 0.000 1.933 236 A HA -0.204 4.120 4.320 0.006 0.000 0.218 236 A C 2.120 179.578 177.584 -0.210 0.000 1.175 236 A CA 2.331 54.229 52.037 -0.232 0.000 0.628 236 A CB -1.435 17.553 19.000 -0.020 0.000 0.814 236 A HN 0.679 nan 8.150 nan 0.000 0.444 237 Q N -1.503 118.236 119.800 -0.101 0.000 2.167 237 Q HA -0.001 4.343 4.340 0.006 0.000 0.202 237 Q C 2.031 177.974 176.000 -0.094 0.000 0.970 237 Q CA 2.035 57.805 55.803 -0.056 0.000 0.855 237 Q CB -0.782 27.965 28.738 0.014 0.000 0.911 237 Q HN 0.684 nan 8.270 nan 0.000 0.438 238 M N -0.709 118.822 119.600 -0.115 0.000 2.213 238 M HA 0.115 4.599 4.480 0.006 0.000 0.263 238 M C 1.061 177.098 176.300 -0.438 0.000 1.062 238 M CA 1.253 56.420 55.300 -0.222 0.000 1.105 238 M CB -0.287 32.202 32.600 -0.185 0.000 1.385 238 M HN 0.441 nan 8.290 nan 0.000 0.417 239 F N -0.848 118.864 119.950 -0.397 0.000 2.727 239 F HA 0.196 4.729 4.527 0.008 0.000 0.302 239 F C 0.458 176.085 175.800 -0.287 0.000 1.097 239 F CA -0.575 57.168 58.000 -0.428 0.000 1.330 239 F CB -0.245 38.222 39.000 -0.888 0.000 1.084 239 F HN 0.036 nan 8.300 nan 0.000 0.578 240 D N -0.053 120.285 120.400 -0.104 0.000 2.458 240 D HA 0.308 4.951 4.640 0.006 0.000 0.243 240 D C 1.238 177.530 176.300 -0.013 0.000 1.146 240 D CA 1.556 55.534 54.000 -0.037 0.000 0.877 240 D CB 0.636 41.415 40.800 -0.036 0.000 1.176 240 D HN 0.384 nan 8.370 nan 0.000 0.461 241 G N 2.874 111.685 108.800 0.017 0.000 2.162 241 G HA2 -0.249 3.715 3.960 0.006 0.000 0.260 241 G HA3 -0.249 3.715 3.960 0.006 0.000 0.260 241 G C 0.755 175.669 174.900 0.024 0.000 0.976 241 G CA 0.419 45.529 45.100 0.016 0.000 0.655 241 G HN 0.525 nan 8.290 nan 0.000 0.533 242 L N 0.163 121.414 121.223 0.047 0.000 2.818 242 L HA 0.256 4.599 4.340 0.006 0.000 0.243 242 L C 1.548 178.472 176.870 0.089 0.000 1.185 242 L CA -0.195 54.682 54.840 0.062 0.000 0.988 242 L CB 0.240 42.343 42.059 0.073 0.000 1.292 242 L HN -0.058 nan 8.230 nan 0.000 0.519 243 D N 1.073 121.522 120.400 0.082 0.000 2.158 243 D HA -0.179 4.465 4.640 0.006 0.000 0.197 243 D C 0.841 177.175 176.300 0.058 0.000 0.995 243 D CA 1.447 55.493 54.000 0.078 0.000 0.846 243 D CB 0.167 41.004 40.800 0.062 0.000 0.941 243 D HN 0.321 nan 8.370 nan 0.000 0.456 244 D N -0.072 120.355 120.400 0.045 0.000 2.559 244 D HA 0.032 4.676 4.640 0.006 0.000 0.234 244 D C -0.350 175.969 176.300 0.031 0.000 1.226 244 D CA -0.047 53.973 54.000 0.034 0.000 0.830 244 D CB 0.600 41.415 40.800 0.024 0.000 1.028 244 D HN 0.032 nan 8.370 nan 0.000 0.492 245 D N 0.635 121.059 120.400 0.040 0.000 2.441 245 D HA 0.298 4.941 4.640 0.006 0.000 0.287 245 D C 1.128 177.455 176.300 0.045 0.000 1.198 245 D CA -0.556 53.463 54.000 0.033 0.000 0.894 245 D CB 0.816 41.629 40.800 0.023 0.000 1.070 245 D HN -0.048 nan 8.370 nan 0.000 0.499 246 A N 2.516 125.361 122.820 0.042 0.000 1.908 246 A HA -0.177 4.147 4.320 0.006 0.000 0.218 246 A C 1.952 179.562 177.584 0.044 0.000 1.181 246 A CA 1.083 53.149 52.037 0.049 0.000 0.627 246 A CB -0.170 18.852 19.000 0.036 0.000 0.818 246 A HN 0.450 nan 8.150 nan 0.000 0.445 247 E N -0.435 119.781 120.200 0.027 0.000 2.058 247 E HA -0.147 4.206 4.350 0.006 0.000 0.194 247 E C 2.179 178.789 176.600 0.015 0.000 0.997 247 E CA 1.862 58.273 56.400 0.017 0.000 0.801 247 E CB -0.516 29.188 29.700 0.007 0.000 0.746 247 E HN 0.590 nan 8.360 nan 0.000 0.450 248 T N 0.859 115.419 114.554 0.009 0.000 2.821 248 T HA -0.085 4.269 4.350 0.006 0.000 0.267 248 T C 1.917 176.610 174.700 -0.012 0.000 1.046 248 T CA 0.879 62.971 62.100 -0.013 0.000 1.139 248 T CB -0.086 68.767 68.868 -0.026 0.000 0.871 248 T HN 0.157 nan 8.240 nan 0.000 0.454 249 R N 0.912 121.441 120.500 0.048 0.000 2.105 249 R HA -0.068 4.276 4.340 0.006 0.000 0.239 249 R C 2.551 178.947 176.300 0.159 0.000 1.135 249 R CA 1.242 57.432 56.100 0.151 0.000 0.967 249 R CB -0.200 30.258 30.300 0.262 0.000 0.861 249 R HN 0.343 nan 8.270 nan 0.000 0.442 250 K N 1.054 121.514 120.400 0.100 0.000 2.057 250 K HA -0.097 4.227 4.320 0.006 0.000 0.206 250 K C 2.106 178.742 176.600 0.060 0.000 1.050 250 K CA 1.039 57.378 56.287 0.086 0.000 0.935 250 K CB 0.006 32.537 32.500 0.052 0.000 0.715 250 K HN 0.101 nan 8.250 nan 0.000 0.439 251 L N 0.408 121.645 121.223 0.024 0.000 2.056 251 L HA -0.152 4.192 4.340 0.006 0.000 0.207 251 L C 2.389 179.253 176.870 -0.010 0.000 1.078 251 L CA 0.696 55.539 54.840 0.004 0.000 0.749 251 L CB -0.386 41.666 42.059 -0.013 0.000 0.901 251 L HN 0.024 nan 8.230 nan 0.000 0.433 252 V N 0.365 120.243 119.914 -0.060 0.000 2.307 252 V HA -0.189 3.935 4.120 0.006 0.000 0.245 252 V C 2.618 178.683 176.094 -0.049 0.000 1.045 252 V CA 2.066 64.275 62.300 -0.151 0.000 1.024 252 V CB -1.085 30.486 31.823 -0.419 0.000 0.651 252 V HN 0.559 nan 8.190 nan 0.000 0.449 253 G N -0.671 108.188 108.800 0.097 0.000 2.408 253 G HA2 -0.169 3.794 3.960 0.006 0.000 0.217 253 G HA3 -0.169 3.794 3.960 0.006 0.000 0.217 253 G C 1.745 176.761 174.900 0.193 0.000 1.150 253 G CA 0.976 46.255 45.100 0.297 0.000 0.776 253 G HN 0.598 nan 8.290 nan 0.000 0.542 254 A N 1.019 123.912 122.820 0.122 0.000 1.898 254 A HA -0.099 4.225 4.320 0.006 0.000 0.216 254 A C 2.158 179.796 177.584 0.090 0.000 1.181 254 A CA 1.777 53.871 52.037 0.095 0.000 0.620 254 A CB -0.653 18.383 19.000 0.060 0.000 0.819 254 A HN 0.479 nan 8.150 nan 0.000 0.442 255 N N 0.127 118.869 118.700 0.070 0.000 2.069 255 N HA -0.169 4.575 4.740 0.006 0.000 0.191 255 N C 1.822 177.393 175.510 0.101 0.000 1.031 255 N CA 1.840 54.925 53.050 0.058 0.000 0.852 255 N CB -0.227 38.274 38.487 0.023 0.000 1.018 255 N HN 0.527 nan 8.380 nan 0.000 0.423 256 I N 1.272 121.939 120.570 0.163 0.000 2.163 256 I HA -0.254 3.920 4.170 0.006 0.000 0.243 256 I C 2.629 178.894 176.117 0.248 0.000 1.085 256 I CA 1.306 62.767 61.300 0.268 0.000 1.347 256 I CB -0.421 37.815 38.000 0.392 0.000 1.044 256 I HN 0.202 nan 8.210 nan 0.000 0.408 257 A N 0.521 123.471 122.820 0.216 0.000 1.902 257 A HA -0.204 4.120 4.320 0.006 0.000 0.217 257 A C 2.344 179.998 177.584 0.116 0.000 1.181 257 A CA 1.610 53.753 52.037 0.177 0.000 0.623 257 A CB -0.576 18.529 19.000 0.176 0.000 0.818 257 A HN 0.351 nan 8.150 nan 0.000 0.443 258 M N -0.900 118.755 119.600 0.091 0.000 2.175 258 M HA -0.133 4.351 4.480 0.006 0.000 0.264 258 M C 1.870 178.198 176.300 0.047 0.000 1.063 258 M CA 1.720 57.049 55.300 0.048 0.000 1.119 258 M CB -0.386 32.237 32.600 0.039 0.000 1.377 258 M HN 0.392 nan 8.290 nan 0.000 0.415 259 D N 0.491 120.934 120.400 0.072 0.000 2.117 259 D HA -0.109 4.534 4.640 0.006 0.000 0.198 259 D C 1.933 178.292 176.300 0.098 0.000 0.982 259 D CA 1.382 55.422 54.000 0.067 0.000 0.828 259 D CB 0.017 40.851 40.800 0.056 0.000 0.967 259 D HN 0.267 nan 8.370 nan 0.000 0.464 260 M N -0.053 119.631 119.600 0.141 0.000 2.080 260 M HA -0.156 4.328 4.480 0.006 0.000 0.260 260 M C 2.374 178.760 176.300 0.144 0.000 1.068 260 M CA 1.507 56.911 55.300 0.174 0.000 1.109 260 M CB -0.320 32.390 32.600 0.184 0.000 1.342 260 M HN 0.062 nan 8.290 nan 0.000 0.405 261 V N -1.620 118.329 119.914 0.059 0.000 2.626 261 V HA -0.190 3.934 4.120 0.006 0.000 0.252 261 V C 2.110 178.223 176.094 0.032 0.000 1.067 261 V CA 1.793 64.075 62.300 -0.031 0.000 1.081 261 V CB -1.038 30.547 31.823 -0.397 0.000 0.686 261 V HN 0.459 nan 8.190 nan 0.000 0.468 262 K N 0.560 120.982 120.400 0.036 0.000 2.025 262 K HA -0.074 4.250 4.320 0.006 0.000 0.207 262 K C 2.139 178.795 176.600 0.093 0.000 1.049 262 K CA 2.212 58.528 56.287 0.048 0.000 0.933 262 K CB -0.291 32.229 32.500 0.034 0.000 0.714 262 K HN 0.565 nan 8.250 nan 0.000 0.438 263 I N 1.269 121.905 120.570 0.111 0.000 2.252 263 I HA -0.284 3.890 4.170 0.006 0.000 0.245 263 I C 2.257 178.471 176.117 0.162 0.000 1.102 263 I CA 0.991 62.366 61.300 0.126 0.000 1.385 263 I CB -0.198 37.883 38.000 0.135 0.000 1.064 263 I HN 0.189 nan 8.210 nan 0.000 0.414 264 L N -0.178 121.173 121.223 0.214 0.000 2.046 264 L HA -0.211 4.133 4.340 0.006 0.000 0.208 264 L C 2.765 179.778 176.870 0.238 0.000 1.077 264 L CA 1.339 56.324 54.840 0.240 0.000 0.747 264 L CB -0.553 41.686 42.059 0.300 0.000 0.896 264 L HN 0.239 nan 8.230 nan 0.000 0.432 265 S N 0.024 115.903 115.700 0.298 0.000 2.368 265 S HA -0.243 4.230 4.470 0.006 0.000 0.225 265 S C 2.483 177.169 174.600 0.144 0.000 1.030 265 S CA 1.697 60.050 58.200 0.255 0.000 0.999 265 S CB -0.137 63.190 63.200 0.211 0.000 0.844 265 S HN 0.443 nan 8.310 nan 0.000 0.459 266 R N 1.086 121.657 120.500 0.119 0.000 2.152 266 R HA 0.110 4.454 4.340 0.006 0.000 0.232 266 R C 1.665 178.014 176.300 0.082 0.000 1.117 266 R CA 1.596 57.747 56.100 0.085 0.000 0.981 266 R CB -1.125 29.219 30.300 0.073 0.000 0.870 266 R HN 0.569 nan 8.270 nan 0.000 0.451 267 E N -0.563 119.699 120.200 0.102 0.000 2.403 267 E HA 0.172 4.526 4.350 0.006 0.000 0.188 267 E C 0.858 177.508 176.600 0.083 0.000 1.056 267 E CA 0.296 56.752 56.400 0.094 0.000 0.892 267 E CB 0.279 30.052 29.700 0.123 0.000 1.049 267 E HN 0.705 nan 8.360 nan 0.000 0.465 268 G N 0.506 109.350 108.800 0.073 0.000 2.175 268 G HA2 -0.287 3.676 3.960 0.006 0.000 0.244 268 G HA3 -0.287 3.676 3.960 0.006 0.000 0.244 268 G C 0.501 175.420 174.900 0.033 0.000 0.982 268 G CA 0.190 45.321 45.100 0.051 0.000 0.641 268 G HN 0.211 nan 8.290 nan 0.000 0.527 269 V N 1.733 121.664 119.914 0.029 0.000 2.479 269 V HA 0.351 4.475 4.120 0.006 0.000 0.281 269 V C 1.058 177.083 176.094 -0.116 0.000 1.031 269 V CA 0.522 62.755 62.300 -0.113 0.000 1.038 269 V CB 1.429 33.084 31.823 -0.281 0.000 0.981 269 V HN 0.238 nan 8.190 nan 0.000 0.478 270 K N 2.653 122.969 120.400 -0.140 0.000 2.413 270 K HA 0.337 4.661 4.320 0.006 0.000 0.204 270 K C -0.338 176.220 176.600 -0.070 0.000 1.041 270 K CA -0.013 56.255 56.287 -0.031 0.000 1.082 270 K CB 0.761 33.263 32.500 0.004 0.000 0.871 270 K HN 0.664 nan 8.250 nan 0.000 0.535 271 D N 0.138 120.352 120.400 -0.311 0.000 2.964 271 D HA 0.349 4.993 4.640 0.006 0.000 0.234 271 D C -0.970 174.976 176.300 -0.590 0.000 1.223 271 D CA -0.387 53.468 54.000 -0.242 0.000 0.889 271 D CB 1.623 42.346 40.800 -0.129 0.000 1.609 271 D HN -0.201 nan 8.370 nan 0.000 0.523 272 F N 0.583 120.437 119.950 -0.160 0.000 2.565 272 F HA 0.255 4.785 4.527 0.006 0.000 0.313 272 F C -0.105 175.431 175.800 -0.441 0.000 1.091 272 F CA -0.846 56.939 58.000 -0.358 0.000 0.915 272 F CB 1.974 40.685 39.000 -0.482 0.000 1.208 272 F HN 0.288 nan 8.300 nan 0.000 0.453 273 H N 2.504 121.272 119.070 -0.502 0.000 2.587 273 H HA 0.554 5.113 4.556 0.005 0.000 0.325 273 H C -1.610 173.267 175.328 -0.753 0.000 1.012 273 H CA -0.954 54.778 56.048 -0.526 0.000 1.213 273 H CB 0.694 30.230 29.762 -0.377 0.000 1.431 273 H HN 0.379 nan 8.280 nan 0.000 0.492 274 F N 4.663 124.176 119.950 -0.729 0.000 2.410 274 F HA 0.203 4.734 4.527 0.006 0.000 0.349 274 F C -0.521 174.938 175.800 -0.570 0.000 1.117 274 F CA -0.641 57.054 58.000 -0.509 0.000 1.104 274 F CB 0.652 39.564 39.000 -0.147 0.000 1.122 274 F HN 0.560 nan 8.300 nan 0.000 0.483 275 Y N 1.804 122.055 120.300 -0.082 0.000 2.636 275 Y HA 0.113 4.668 4.550 0.009 0.000 0.341 275 Y C 1.775 177.638 175.900 -0.062 0.000 1.169 275 Y CA -0.885 57.155 58.100 -0.100 0.000 1.498 275 Y CB -0.204 38.196 38.460 -0.101 0.000 1.362 275 Y HN 0.689 nan 8.280 nan 0.000 0.494 276 T N -1.941 112.620 114.554 0.012 0.000 2.995 276 T HA -0.108 4.245 4.350 0.006 0.000 0.269 276 T C 1.141 175.864 174.700 0.039 0.000 1.091 276 T CA 0.500 62.593 62.100 -0.013 0.000 1.128 276 T CB -0.344 68.430 68.868 -0.157 0.000 0.891 276 T HN 0.676 nan 8.240 nan 0.000 0.492 277 L N 0.546 121.836 121.223 0.112 0.000 3.843 277 L HA -0.281 4.063 4.340 0.006 0.000 0.411 277 L C 0.298 177.267 176.870 0.165 0.000 1.205 277 L CA 0.454 55.460 54.840 0.276 0.000 0.945 277 L CB -2.566 39.590 42.059 0.161 0.000 1.929 277 L HN 0.439 nan 8.230 nan 0.000 0.934 278 N N -1.209 117.491 118.700 -0.000 0.000 2.878 278 N HA -0.165 4.578 4.740 0.006 0.000 0.247 278 N C 0.273 175.751 175.510 -0.054 0.000 1.021 278 N CA 1.656 54.651 53.050 -0.093 0.000 0.873 278 N CB -0.543 37.629 38.487 -0.525 0.000 1.128 278 N HN 0.626 nan 8.380 nan 0.000 0.571 279 R N -0.290 120.201 120.500 -0.014 0.000 2.589 279 R HA 0.727 5.070 4.340 0.006 0.000 0.293 279 R C 0.953 177.224 176.300 -0.049 0.000 0.963 279 R CA 0.150 56.230 56.100 -0.034 0.000 0.905 279 R CB 1.232 31.523 30.300 -0.014 0.000 1.144 279 R HN 0.092 nan 8.270 nan 0.000 0.459 280 A N 1.786 124.558 122.820 -0.080 0.000 2.035 280 A HA -0.027 4.297 4.320 0.006 0.000 0.208 280 A C 1.838 179.370 177.584 -0.086 0.000 1.206 280 A CA 0.308 52.275 52.037 -0.117 0.000 0.773 280 A CB -0.108 18.800 19.000 -0.154 0.000 0.878 280 A HN 0.929 nan 8.150 nan 0.000 0.469 281 E N 0.050 120.204 120.200 -0.077 0.000 2.068 281 E HA -0.299 4.055 4.350 0.006 0.000 0.207 281 E C 1.974 178.572 176.600 -0.002 0.000 1.032 281 E CA 2.257 58.627 56.400 -0.050 0.000 0.839 281 E CB -0.246 29.426 29.700 -0.047 0.000 0.758 281 E HN 0.645 nan 8.360 nan 0.000 0.457 282 M N -0.191 119.405 119.600 -0.007 0.000 2.099 282 M HA -0.132 4.352 4.480 0.006 0.000 0.262 282 M C 2.589 178.866 176.300 -0.039 0.000 1.067 282 M CA 1.363 56.667 55.300 0.006 0.000 1.124 282 M CB -0.095 32.525 32.600 0.033 0.000 1.353 282 M HN 0.031 nan 8.290 nan 0.000 0.410 283 S N -0.385 115.256 115.700 -0.098 0.000 2.382 283 S HA -0.178 4.295 4.470 0.006 0.000 0.228 283 S C 1.728 176.142 174.600 -0.311 0.000 1.027 283 S CA 1.181 59.196 58.200 -0.308 0.000 0.991 283 S CB -0.500 62.520 63.200 -0.300 0.000 0.823 283 S HN 0.422 nan 8.310 nan 0.000 0.469 284 Y N 2.218 122.355 120.300 -0.271 0.000 2.145 284 Y HA -0.170 4.384 4.550 0.006 0.000 0.286 284 Y C 2.441 178.269 175.900 -0.119 0.000 1.145 284 Y CA 1.215 59.195 58.100 -0.201 0.000 1.148 284 Y CB -0.672 37.684 38.460 -0.173 0.000 0.981 284 Y HN 0.229 nan 8.280 nan 0.000 0.507 285 A N 0.167 123.027 122.820 0.068 0.000 1.902 285 A HA -0.156 4.167 4.320 0.006 0.000 0.217 285 A C 2.234 179.807 177.584 -0.019 0.000 1.181 285 A CA 1.892 53.952 52.037 0.039 0.000 0.623 285 A CB -1.107 17.921 19.000 0.047 0.000 0.818 285 A HN 0.572 nan 8.150 nan 0.000 0.443 286 I N -0.652 119.868 120.570 -0.082 0.000 2.226 286 I HA -0.324 3.849 4.170 0.006 0.000 0.245 286 I C 2.483 178.510 176.117 -0.151 0.000 1.100 286 I CA 1.119 62.367 61.300 -0.088 0.000 1.374 286 I CB -0.536 37.432 38.000 -0.053 0.000 1.057 286 I HN 0.364 nan 8.210 nan 0.000 0.413 287 C N -0.142 118.996 119.300 -0.270 0.000 2.425 287 C HA -0.222 4.241 4.460 0.006 0.000 0.277 287 C C 2.826 177.704 174.990 -0.187 0.000 1.280 287 C CA 1.295 60.168 59.018 -0.241 0.000 1.744 287 C CB -1.372 26.206 27.740 -0.270 0.000 1.989 287 C HN 0.553 nan 8.230 nan 0.000 0.491 288 H N 1.424 120.328 119.070 -0.276 0.000 2.352 288 H HA -0.158 4.402 4.556 0.006 0.000 0.299 288 H C 2.330 177.584 175.328 -0.122 0.000 1.097 288 H CA 2.516 58.437 56.048 -0.211 0.000 1.311 288 H CB -0.225 29.429 29.762 -0.181 0.000 1.377 288 H HN 0.571 nan 8.280 nan 0.000 0.504 289 T N -1.865 112.641 114.554 -0.080 0.000 2.962 289 T HA -0.075 4.279 4.350 0.006 0.000 0.270 289 T C 1.847 176.469 174.700 -0.131 0.000 1.088 289 T CA 1.149 63.194 62.100 -0.092 0.000 1.127 289 T CB -0.337 68.517 68.868 -0.023 0.000 0.883 289 T HN 0.339 nan 8.240 nan 0.000 0.493 290 L N 0.550 121.685 121.223 -0.148 0.000 2.591 290 L HA 0.377 4.721 4.340 0.006 0.000 0.228 290 L C 2.040 178.842 176.870 -0.114 0.000 1.133 290 L CA 0.405 55.169 54.840 -0.127 0.000 0.880 290 L CB -0.363 41.601 42.059 -0.157 0.000 1.033 290 L HN 0.607 nan 8.230 nan 0.000 0.450 291 G N -0.117 108.574 108.800 -0.182 0.000 2.179 291 G HA2 -0.253 3.711 3.960 0.006 0.000 0.260 291 G HA3 -0.253 3.711 3.960 0.006 0.000 0.260 291 G C 0.259 175.074 174.900 -0.142 0.000 0.977 291 G CA 0.057 45.052 45.100 -0.176 0.000 0.641 291 G HN 0.107 nan 8.290 nan 0.000 0.533 292 V N 1.956 121.788 119.914 -0.137 0.000 2.356 292 V HA 0.581 4.705 4.120 0.006 0.000 0.258 292 V C 0.790 176.804 176.094 -0.133 0.000 1.065 292 V CA 0.078 62.320 62.300 -0.096 0.000 0.935 292 V CB 0.388 32.171 31.823 -0.067 0.000 1.061 292 V HN 0.471 nan 8.190 nan 0.000 0.484 293 R N 4.979 125.427 120.500 -0.088 0.000 2.888 293 R HA 0.647 4.991 4.340 0.006 0.000 0.264 293 R C -2.478 173.821 176.300 -0.002 0.000 1.045 293 R CA -1.662 54.402 56.100 -0.060 0.000 0.962 293 R CB 1.459 31.749 30.300 -0.017 0.000 1.210 293 R HN 0.442 nan 8.270 nan 0.000 0.479 294 P HA 0.000 nan 4.420 nan 0.000 0.216 294 P CA 0.000 63.142 63.100 0.070 0.000 0.800 294 P CB 0.000 31.771 31.700 0.119 0.000 0.726