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 2a70_1_B DATA FIRST_RESID 6 DATA SEQUENCE GSDASKLSSD YSLPDLINTR KVPNNWQTGE QASLEEGRIV LTSNQNSKGS DATA SEQUENCE LWLKQGFDLK DSFTMEWTFR SVGYSGQTDG GISFWFVQDS NIPRDKQLYN DATA SEQUENCE GPVNYDGLQL LVDNNGPLGP TLRGQLNDGQ KPVDKTKIYD QSFAScLMGY DATA SEQUENCE QDSSVPSTIR VTYDLEDDNL LKVQVDNKVc FQTRKVRFPS GSYRIGVTAQ DATA SEQUENCE NGAVNNNAES FEIFKMQFFN GV 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.945 3.960 -0.025 0.000 0.244 6 G C 0.000 174.733 174.900 -0.279 0.000 0.946 6 G CA 0.000 44.985 45.100 -0.192 0.000 0.502 7 S N -0.331 115.106 115.700 -0.437 0.000 2.572 7 S HA 0.513 4.968 4.470 -0.025 0.000 0.279 7 S C -0.324 174.013 174.600 -0.438 0.000 1.341 7 S CA 0.366 58.092 58.200 -0.791 0.000 1.043 7 S CB 1.318 63.816 63.200 -1.170 0.000 0.887 7 S HN 0.764 nan 8.310 nan 0.000 0.516 8 D N -0.822 119.391 120.400 -0.313 0.000 2.717 8 D HA 0.525 5.150 4.640 -0.025 0.000 0.223 8 D C 0.406 176.825 176.300 0.197 0.000 1.240 8 D CA -0.309 53.676 54.000 -0.026 0.000 0.801 8 D CB 0.865 41.657 40.800 -0.015 0.000 1.556 8 D HN 0.368 nan 8.370 nan 0.000 0.462 9 A N 1.528 124.456 122.820 0.179 0.000 1.986 9 A HA -0.169 4.137 4.320 -0.025 0.000 0.220 9 A C 1.955 179.634 177.584 0.159 0.000 1.171 9 A CA 2.339 54.490 52.037 0.190 0.000 0.640 9 A CB -0.870 18.197 19.000 0.111 0.000 0.811 9 A HN 0.655 nan 8.150 nan 0.000 0.451 10 S N -0.894 114.880 115.700 0.124 0.000 2.507 10 S HA -0.035 4.421 4.470 -0.025 0.000 0.235 10 S C 1.395 176.075 174.600 0.133 0.000 0.988 10 S CA 1.260 59.522 58.200 0.102 0.000 0.944 10 S CB -0.162 63.080 63.200 0.071 0.000 0.762 10 S HN 0.629 nan 8.310 nan 0.000 0.526 11 K N 0.133 120.657 120.400 0.207 0.000 2.358 11 K HA 0.327 4.632 4.320 -0.025 0.000 0.200 11 K C -0.175 176.615 176.600 0.316 0.000 1.030 11 K CA -0.364 56.075 56.287 0.254 0.000 1.097 11 K CB 0.184 32.828 32.500 0.239 0.000 0.862 11 K HN 0.311 nan 8.250 nan 0.000 0.534 12 L N 1.570 122.927 121.223 0.223 0.000 2.453 12 L HA 0.058 4.383 4.340 -0.025 0.000 0.272 12 L C -0.039 176.834 176.870 0.005 0.000 1.182 12 L CA 0.521 55.305 54.840 -0.093 0.000 0.858 12 L CB 1.298 43.276 42.059 -0.135 0.000 1.120 12 L HN -0.158 nan 8.230 nan 0.000 0.474 13 S N 1.956 117.669 115.700 0.021 0.000 2.434 13 S HA 0.248 4.703 4.470 -0.025 0.000 0.318 13 S C 1.143 175.763 174.600 0.034 0.000 1.062 13 S CA -0.082 58.191 58.200 0.122 0.000 1.116 13 S CB 0.361 63.755 63.200 0.322 0.000 0.977 13 S HN 0.891 nan 8.310 nan 0.000 0.480 14 S N 3.387 119.083 115.700 -0.007 0.000 2.428 14 S HA -0.085 4.370 4.470 -0.025 0.000 0.230 14 S C 1.109 175.651 174.600 -0.096 0.000 1.014 14 S CA 0.844 59.024 58.200 -0.034 0.000 0.957 14 S CB -0.368 62.819 63.200 -0.022 0.000 0.784 14 S HN 0.704 nan 8.310 nan 0.000 0.499 15 D N 0.641 120.917 120.400 -0.207 0.000 2.263 15 D HA -0.039 4.586 4.640 -0.025 0.000 0.208 15 D C 0.354 176.223 176.300 -0.719 0.000 0.971 15 D CA 1.036 54.750 54.000 -0.477 0.000 0.867 15 D CB -0.218 40.169 40.800 -0.688 0.000 0.929 15 D HN 0.616 nan 8.370 nan 0.000 0.492 16 Y N -0.305 119.867 120.300 -0.213 0.000 2.636 16 Y HA 0.318 4.854 4.550 -0.023 0.000 0.260 16 Y C 0.409 176.262 175.900 -0.078 0.000 1.177 16 Y CA -0.329 57.567 58.100 -0.340 0.000 1.209 16 Y CB 0.500 38.456 38.460 -0.841 0.000 1.166 16 Y HN -0.289 nan 8.280 nan 0.000 0.531 17 S N 0.671 116.457 115.700 0.145 0.000 2.648 17 S HA 0.600 5.056 4.470 -0.025 0.000 0.305 17 S C -1.354 173.506 174.600 0.433 0.000 1.094 17 S CA -0.635 57.699 58.200 0.222 0.000 0.983 17 S CB 2.069 65.288 63.200 0.033 0.000 1.101 17 S HN 0.111 nan 8.310 nan 0.000 0.514 18 L N 3.058 124.401 121.223 0.199 0.000 2.384 18 L HA 0.510 4.835 4.340 -0.025 0.000 0.261 18 L C -2.852 173.976 176.870 -0.069 0.000 1.024 18 L CA -1.880 52.918 54.840 -0.070 0.000 0.899 18 L CB 0.744 42.424 42.059 -0.632 0.000 1.243 18 L HN 0.295 nan 8.230 nan 0.000 0.449 19 P HA -0.023 nan 4.420 nan 0.000 0.267 19 P C -0.707 176.577 177.300 -0.026 0.000 1.201 19 P CA -0.084 63.007 63.100 -0.014 0.000 0.775 19 P CB 0.417 32.117 31.700 0.000 0.000 0.854 20 D N 1.951 122.347 120.400 -0.006 0.000 2.662 20 D HA -0.103 4.522 4.640 -0.025 0.000 0.233 20 D C 0.863 177.141 176.300 -0.037 0.000 1.129 20 D CA 0.648 54.646 54.000 -0.003 0.000 0.851 20 D CB 0.474 41.278 40.800 0.006 0.000 1.152 20 D HN 0.303 nan 8.370 nan 0.000 0.507 21 L N 5.338 126.528 121.223 -0.056 0.000 2.610 21 L HA 0.007 4.332 4.340 -0.025 0.000 0.232 21 L C 2.378 179.180 176.870 -0.112 0.000 1.149 21 L CA -0.207 54.586 54.840 -0.079 0.000 0.872 21 L CB -0.205 41.811 42.059 -0.072 0.000 0.992 21 L HN 0.567 nan 8.230 nan 0.000 0.447 22 I N 0.574 121.063 120.570 -0.135 0.000 2.236 22 I HA -0.337 3.818 4.170 -0.025 0.000 0.249 22 I C 1.273 177.329 176.117 -0.101 0.000 1.102 22 I CA 1.646 62.852 61.300 -0.156 0.000 1.365 22 I CB 0.141 38.060 38.000 -0.134 0.000 1.051 22 I HN 0.450 nan 8.210 nan 0.000 0.420 23 N N 0.278 118.938 118.700 -0.067 0.000 2.235 23 N HA 0.139 4.864 4.740 -0.025 0.000 0.231 23 N C -0.495 174.994 175.510 -0.035 0.000 1.177 23 N CA 0.075 53.098 53.050 -0.046 0.000 0.874 23 N CB 0.701 39.168 38.487 -0.032 0.000 1.097 23 N HN 0.176 nan 8.380 nan 0.000 0.518 24 T N 0.393 114.923 114.554 -0.039 0.000 2.817 24 T HA 0.295 4.630 4.350 -0.025 0.000 0.293 24 T C 1.363 176.052 174.700 -0.018 0.000 0.964 24 T CA -0.106 61.979 62.100 -0.024 0.000 1.085 24 T CB 1.781 70.633 68.868 -0.028 0.000 0.921 24 T HN 0.056 nan 8.240 nan 0.000 0.502 25 R N 0.870 121.366 120.500 -0.007 0.000 2.404 25 R HA 0.205 4.531 4.340 -0.025 0.000 0.237 25 R C 0.110 176.415 176.300 0.008 0.000 0.907 25 R CA -0.186 55.913 56.100 -0.001 0.000 1.063 25 R CB 0.441 30.740 30.300 -0.001 0.000 1.134 25 R HN 0.195 nan 8.270 nan 0.000 0.529 26 K N 0.782 121.189 120.400 0.013 0.000 2.501 26 K HA 0.198 4.503 4.320 -0.025 0.000 0.252 26 K C -0.932 175.688 176.600 0.032 0.000 0.934 26 K CA -0.755 55.546 56.287 0.024 0.000 0.797 26 K CB 1.847 34.363 32.500 0.026 0.000 1.270 26 K HN -0.228 nan 8.250 nan 0.000 0.431 27 V N 6.026 125.968 119.914 0.046 0.000 2.557 27 V HA 0.115 4.221 4.120 -0.025 0.000 0.301 27 V C -1.835 174.315 176.094 0.093 0.000 1.026 27 V CA -0.773 61.566 62.300 0.064 0.000 1.137 27 V CB 0.081 31.959 31.823 0.092 0.000 0.917 27 V HN 0.743 nan 8.190 nan 0.000 0.484 28 P HA 0.037 nan 4.420 nan 0.000 0.266 28 P C 0.668 178.086 177.300 0.196 0.000 1.193 28 P CA 0.066 63.253 63.100 0.146 0.000 0.770 28 P CB 0.395 32.205 31.700 0.183 0.000 0.836 29 N N 2.548 121.322 118.700 0.124 0.000 2.520 29 N HA -0.129 4.596 4.740 -0.025 0.000 0.185 29 N C 0.949 176.504 175.510 0.075 0.000 1.068 29 N CA 0.693 53.796 53.050 0.090 0.000 0.911 29 N CB -0.416 38.098 38.487 0.045 0.000 0.961 29 N HN 0.360 nan 8.380 nan 0.000 0.446 30 N N -1.237 117.515 118.700 0.088 0.000 2.398 30 N HA -0.052 4.673 4.740 -0.025 0.000 0.188 30 N C -0.545 174.864 175.510 -0.168 0.000 1.122 30 N CA 0.072 53.079 53.050 -0.071 0.000 0.866 30 N CB -0.266 38.121 38.487 -0.167 0.000 0.970 30 N HN 0.134 nan 8.380 nan 0.000 0.462 31 W N 0.289 121.618 121.300 0.048 0.000 2.781 31 W HA 0.520 5.148 4.660 -0.053 0.000 0.345 31 W C -0.320 176.261 176.519 0.102 0.000 1.085 31 W CA -0.770 56.634 57.345 0.098 0.000 1.198 31 W CB 1.331 30.856 29.460 0.107 0.000 1.423 31 W HN -0.207 nan 8.180 nan 0.000 0.532 32 Q N 1.586 121.624 119.800 0.396 0.000 2.309 32 Q HA 0.393 4.718 4.340 -0.025 0.000 0.270 32 Q C -0.286 175.903 176.000 0.315 0.000 1.023 32 Q CA -0.504 55.466 55.803 0.277 0.000 0.758 32 Q CB 1.334 30.187 28.738 0.192 0.000 1.247 32 Q HN 0.453 nan 8.270 nan 0.000 0.455 33 T N 0.353 115.049 114.554 0.236 0.000 2.899 33 T HA 0.824 5.159 4.350 -0.025 0.000 0.295 33 T C 0.420 175.226 174.700 0.175 0.000 1.033 33 T CA -0.096 62.124 62.100 0.201 0.000 1.084 33 T CB 1.344 70.298 68.868 0.143 0.000 0.979 33 T HN 0.628 nan 8.240 nan 0.000 0.532 34 G N 0.049 108.951 108.800 0.171 0.000 2.680 34 G HA2 0.617 4.562 3.960 -0.025 0.000 0.290 34 G HA3 0.617 4.562 3.960 -0.025 0.000 0.290 34 G C -0.896 174.067 174.900 0.106 0.000 1.355 34 G CA -0.789 44.393 45.100 0.136 0.000 0.903 34 G HN 0.817 nan 8.290 nan 0.000 0.474 35 E N -1.105 119.142 120.200 0.079 0.000 3.259 35 E HA -0.257 4.078 4.350 -0.025 0.000 0.332 35 E C 0.808 177.445 176.600 0.062 0.000 1.477 35 E CA 1.703 58.141 56.400 0.063 0.000 1.742 35 E CB -0.614 29.125 29.700 0.065 0.000 1.842 35 E HN 0.458 nan 8.360 nan 0.000 0.499 36 Q N 0.162 119.999 119.800 0.062 0.000 2.201 36 Q HA 0.587 4.912 4.340 -0.025 0.000 0.217 36 Q C -0.711 175.329 176.000 0.067 0.000 0.860 36 Q CA 0.627 56.465 55.803 0.058 0.000 0.984 36 Q CB 1.062 29.830 28.738 0.051 0.000 1.095 36 Q HN 0.466 nan 8.270 nan 0.000 0.477 37 A N 0.299 123.165 122.820 0.077 0.000 2.498 37 A HA 0.480 4.785 4.320 -0.025 0.000 0.239 37 A C 0.167 177.796 177.584 0.075 0.000 1.068 37 A CA 0.172 52.258 52.037 0.081 0.000 0.766 37 A CB 0.476 19.532 19.000 0.092 0.000 1.003 37 A HN 0.147 nan 8.150 nan 0.000 0.497 38 S N 0.850 116.593 115.700 0.071 0.000 2.537 38 S HA 0.489 4.944 4.470 -0.025 0.000 0.270 38 S C -1.125 173.509 174.600 0.057 0.000 1.142 38 S CA -0.657 57.580 58.200 0.061 0.000 0.870 38 S CB 0.978 64.210 63.200 0.053 0.000 1.112 38 S HN 1.283 nan 8.310 nan 0.000 0.466 39 L N 4.162 125.414 121.223 0.047 0.000 2.361 39 L HA 0.547 4.873 4.340 -0.025 0.000 0.278 39 L C -0.040 176.847 176.870 0.029 0.000 1.113 39 L CA 0.867 55.727 54.840 0.035 0.000 0.849 39 L CB 0.193 42.268 42.059 0.027 0.000 1.155 39 L HN 0.672 nan 8.230 nan 0.000 0.452 40 E N 2.495 122.711 120.200 0.026 0.000 2.412 40 E HA 0.232 4.568 4.350 -0.025 0.000 0.255 40 E C -0.971 175.627 176.600 -0.003 0.000 0.933 40 E CA -1.010 55.401 56.400 0.019 0.000 0.823 40 E CB 0.628 30.348 29.700 0.033 0.000 1.352 40 E HN 0.446 nan 8.360 nan 0.000 0.406 41 E N 0.229 120.422 120.200 -0.011 0.000 2.491 41 E HA 0.165 4.500 4.350 -0.025 0.000 0.250 41 E C 0.716 177.269 176.600 -0.078 0.000 1.061 41 E CA 1.236 57.614 56.400 -0.036 0.000 0.942 41 E CB -0.700 28.982 29.700 -0.030 0.000 0.957 41 E HN 0.703 nan 8.360 nan 0.000 0.480 42 G N 4.337 113.074 108.800 -0.106 0.000 2.168 42 G HA2 -0.313 3.632 3.960 -0.025 0.000 0.263 42 G HA3 -0.313 3.632 3.960 -0.025 0.000 0.263 42 G C 0.009 174.760 174.900 -0.249 0.000 0.977 42 G CA 0.676 45.656 45.100 -0.200 0.000 0.659 42 G HN 0.783 nan 8.290 nan 0.000 0.533 43 R N -1.312 119.127 120.500 -0.101 0.000 2.728 43 R HA 0.590 4.915 4.340 -0.025 0.000 0.274 43 R C -1.451 174.886 176.300 0.062 0.000 1.032 43 R CA -1.178 54.926 56.100 0.007 0.000 0.866 43 R CB 0.582 30.961 30.300 0.131 0.000 1.263 43 R HN 0.269 nan 8.270 nan 0.000 0.475 44 I N 1.898 122.530 120.570 0.103 0.000 2.315 44 I HA 0.238 4.393 4.170 -0.025 0.000 0.291 44 I C -0.097 176.096 176.117 0.127 0.000 1.006 44 I CA -1.092 60.262 61.300 0.089 0.000 1.265 44 I CB 1.926 39.962 38.000 0.060 0.000 1.387 44 I HN 0.248 nan 8.210 nan 0.000 0.475 45 V N 7.670 127.650 119.914 0.110 0.000 2.406 45 V HA 0.178 4.283 4.120 -0.025 0.000 0.272 45 V C 0.962 177.123 176.094 0.112 0.000 1.043 45 V CA -0.242 62.131 62.300 0.121 0.000 0.915 45 V CB 1.387 33.270 31.823 0.100 0.000 0.988 45 V HN 0.691 nan 8.190 nan 0.000 0.466 46 L N 3.493 124.796 121.223 0.134 0.000 2.249 46 L HA 0.099 4.424 4.340 -0.025 0.000 0.207 46 L C 1.224 178.169 176.870 0.125 0.000 1.090 46 L CA 0.848 55.755 54.840 0.112 0.000 0.802 46 L CB 0.042 42.152 42.059 0.085 0.000 0.947 46 L HN 0.831 nan 8.230 nan 0.000 0.453 47 T N -3.620 111.031 114.554 0.162 0.000 3.241 47 T HA 0.222 4.557 4.350 -0.025 0.000 0.387 47 T C 0.689 175.450 174.700 0.102 0.000 1.451 47 T CA -0.224 61.965 62.100 0.148 0.000 1.363 47 T CB 1.018 70.031 68.868 0.241 0.000 1.074 47 T HN 0.129 nan 8.240 nan 0.000 0.598 48 S N 1.777 117.524 115.700 0.078 0.000 2.558 48 S HA 0.132 4.587 4.470 -0.025 0.000 0.217 48 S C 0.689 175.315 174.600 0.044 0.000 0.975 48 S CA -0.182 58.054 58.200 0.059 0.000 0.912 48 S CB -0.498 62.735 63.200 0.056 0.000 0.776 48 S HN 0.867 nan 8.310 nan 0.000 0.526 49 N N 0.153 118.877 118.700 0.040 0.000 3.204 49 N HA 0.210 4.935 4.740 -0.025 0.000 0.285 49 N C -1.701 173.819 175.510 0.018 0.000 1.536 49 N CA -0.916 52.150 53.050 0.026 0.000 0.832 49 N CB 0.150 38.651 38.487 0.024 0.000 1.645 49 N HN 0.116 nan 8.380 nan 0.000 0.586 50 Q N 0.171 119.974 119.800 0.005 0.000 2.289 50 Q HA 0.158 4.483 4.340 -0.025 0.000 0.273 50 Q C -0.555 175.446 176.000 0.002 0.000 1.029 50 Q CA 0.225 56.022 55.803 -0.009 0.000 0.896 50 Q CB -0.019 28.710 28.738 -0.015 0.000 1.182 50 Q HN 0.670 nan 8.270 nan 0.000 0.385 51 N N 1.415 120.116 118.700 0.002 0.000 2.681 51 N HA -0.169 4.556 4.740 -0.025 0.000 0.259 51 N C -1.663 173.863 175.510 0.026 0.000 1.066 51 N CA 0.915 53.973 53.050 0.013 0.000 0.717 51 N CB -0.771 37.718 38.487 0.004 0.000 0.885 51 N HN 0.667 nan 8.380 nan 0.000 0.547 52 S N -0.260 115.466 115.700 0.043 0.000 2.677 52 S HA 0.852 5.308 4.470 -0.025 0.000 0.304 52 S C -0.333 174.308 174.600 0.067 0.000 1.108 52 S CA -0.832 57.399 58.200 0.052 0.000 0.944 52 S CB 2.795 66.029 63.200 0.056 0.000 1.127 52 S HN 0.306 nan 8.310 nan 0.000 0.511 53 K N -0.593 119.844 120.400 0.062 0.000 2.502 53 K HA 0.738 5.043 4.320 -0.025 0.000 0.257 53 K C -0.753 175.888 176.600 0.068 0.000 0.938 53 K CA -0.850 55.476 56.287 0.064 0.000 0.819 53 K CB 2.484 35.014 32.500 0.050 0.000 1.333 53 K HN 0.971 nan 8.250 nan 0.000 0.434 54 G N 0.169 109.009 108.800 0.068 0.000 2.704 54 G HA2 0.558 4.503 3.960 -0.025 0.000 0.293 54 G HA3 0.558 4.503 3.960 -0.025 0.000 0.293 54 G C -1.399 173.541 174.900 0.067 0.000 1.421 54 G CA -0.606 44.538 45.100 0.073 0.000 0.870 54 G HN 0.518 nan 8.290 nan 0.000 0.492 55 S N -0.943 114.819 115.700 0.103 0.000 2.595 55 S HA 0.829 5.284 4.470 -0.025 0.000 0.281 55 S C -1.504 173.185 174.600 0.148 0.000 1.117 55 S CA -0.876 57.396 58.200 0.120 0.000 0.873 55 S CB 2.186 65.570 63.200 0.307 0.000 1.108 55 S HN 1.569 nan 8.310 nan 0.000 0.477 56 L N 1.331 122.592 121.223 0.062 0.000 2.555 56 L HA 0.745 5.071 4.340 -0.025 0.000 0.264 56 L C -2.414 174.642 176.870 0.310 0.000 0.972 56 L CA -0.068 54.913 54.840 0.235 0.000 0.876 56 L CB 0.830 42.987 42.059 0.164 0.000 1.216 56 L HN 0.923 nan 8.230 nan 0.000 0.415 57 W N 4.590 126.175 121.300 0.475 0.000 2.936 57 W HA 0.666 5.321 4.660 -0.009 0.000 0.338 57 W C -0.729 175.849 176.519 0.098 0.000 1.121 57 W CA -0.691 56.858 57.345 0.340 0.000 1.209 57 W CB 1.771 31.313 29.460 0.135 0.000 1.420 57 W HN 0.301 nan 8.180 nan 0.000 0.516 58 L N 2.792 123.973 121.223 -0.071 0.000 2.456 58 L HA 0.088 4.413 4.340 -0.025 0.000 0.272 58 L C 1.449 178.242 176.870 -0.128 0.000 1.189 58 L CA 0.146 54.675 54.840 -0.518 0.000 0.846 58 L CB 0.629 42.349 42.059 -0.565 0.000 1.111 58 L HN 0.564 nan 8.230 nan 0.000 0.475 59 K N 1.632 121.930 120.400 -0.169 0.000 2.217 59 K HA -0.088 4.217 4.320 -0.025 0.000 0.202 59 K C 0.222 176.777 176.600 -0.075 0.000 1.051 59 K CA 0.802 57.042 56.287 -0.078 0.000 0.952 59 K CB 0.050 32.509 32.500 -0.069 0.000 0.736 59 K HN 0.612 nan 8.250 nan 0.000 0.453 60 Q N 0.243 119.988 119.800 -0.092 0.000 2.309 60 Q HA 0.429 4.754 4.340 -0.025 0.000 0.264 60 Q C -0.126 175.931 176.000 0.095 0.000 1.008 60 Q CA -0.898 54.890 55.803 -0.025 0.000 0.853 60 Q CB 1.632 30.328 28.738 -0.069 0.000 1.314 60 Q HN -0.016 nan 8.270 nan 0.000 0.448 61 G N 1.445 110.291 108.800 0.076 0.000 2.594 61 G HA2 0.262 4.207 3.960 -0.025 0.000 0.243 61 G HA3 0.262 4.207 3.960 -0.025 0.000 0.243 61 G C -1.355 173.649 174.900 0.174 0.000 1.229 61 G CA -0.425 44.726 45.100 0.086 0.000 0.843 61 G HN 0.583 nan 8.290 nan 0.000 0.578 62 F N 1.031 120.898 119.950 -0.138 0.000 2.426 62 F HA 0.407 4.939 4.527 0.009 0.000 0.348 62 F C -0.630 175.071 175.800 -0.165 0.000 1.124 62 F CA -1.680 56.075 58.000 -0.409 0.000 1.008 62 F CB 1.701 40.233 39.000 -0.780 0.000 1.139 62 F HN 0.230 nan 8.300 nan 0.000 0.452 63 D N 6.284 126.271 120.400 -0.688 0.000 2.336 63 D HA 0.139 4.764 4.640 -0.025 0.000 0.249 63 D C -0.560 175.162 176.300 -0.964 0.000 1.213 63 D CA 0.045 53.701 54.000 -0.574 0.000 0.870 63 D CB 1.095 41.729 40.800 -0.276 0.000 1.076 63 D HN 0.513 nan 8.370 nan 0.000 0.483 64 L N 3.646 124.455 121.223 -0.691 0.000 2.385 64 L HA 0.137 4.462 4.340 -0.025 0.000 0.281 64 L C 0.820 177.619 176.870 -0.118 0.000 1.106 64 L CA 0.792 55.344 54.840 -0.481 0.000 0.856 64 L CB 0.176 42.157 42.059 -0.131 0.000 1.186 64 L HN 0.301 nan 8.230 nan 0.000 0.453 65 K N 2.694 123.072 120.400 -0.037 0.000 2.544 65 K HA 0.310 4.615 4.320 -0.025 0.000 0.213 65 K C -0.539 176.153 176.600 0.154 0.000 1.392 65 K CA -0.236 56.091 56.287 0.066 0.000 0.980 65 K CB 1.112 33.627 32.500 0.024 0.000 1.177 65 K HN 0.608 nan 8.250 nan 0.000 0.570 66 D N -0.033 120.511 120.400 0.240 0.000 2.596 66 D HA 0.188 4.813 4.640 -0.025 0.000 0.262 66 D C -0.853 175.674 176.300 0.378 0.000 1.210 66 D CA -0.404 53.746 54.000 0.251 0.000 0.873 66 D CB 2.165 43.088 40.800 0.206 0.000 1.408 66 D HN -0.213 nan 8.370 nan 0.000 0.441 67 S N 0.160 116.001 115.700 0.237 0.000 2.566 67 S HA 0.351 4.806 4.470 -0.025 0.000 0.280 67 S C -0.142 174.625 174.600 0.278 0.000 1.343 67 S CA 0.092 58.398 58.200 0.177 0.000 1.036 67 S CB -0.073 63.131 63.200 0.007 0.000 0.866 67 S HN 0.379 nan 8.310 nan 0.000 0.526 68 F N -1.395 118.563 119.950 0.014 0.000 2.711 68 F HA 0.764 5.247 4.527 -0.073 0.000 0.313 68 F C -0.849 174.777 175.800 -0.291 0.000 1.141 68 F CA -0.941 56.948 58.000 -0.186 0.000 0.941 68 F CB 1.252 40.090 39.000 -0.271 0.000 1.349 68 F HN 0.340 nan 8.300 nan 0.000 0.464 69 T N 2.562 116.896 114.554 -0.367 0.000 2.886 69 T HA 0.586 4.922 4.350 -0.025 0.000 0.292 69 T C -0.946 173.549 174.700 -0.342 0.000 1.012 69 T CA -0.530 61.371 62.100 -0.331 0.000 0.982 69 T CB 1.654 70.436 68.868 -0.143 0.000 1.018 69 T HN 0.673 nan 8.240 nan 0.000 0.451 70 M N 2.607 122.083 119.600 -0.207 0.000 2.190 70 M HA 0.389 4.854 4.480 -0.025 0.000 0.312 70 M C -0.722 175.522 176.300 -0.094 0.000 0.990 70 M CA -0.498 54.721 55.300 -0.135 0.000 0.927 70 M CB 1.947 34.552 32.600 0.009 0.000 1.571 70 M HN 0.534 nan 8.290 nan 0.000 0.427 71 E N 2.690 122.826 120.200 -0.108 0.000 2.165 71 E HA 0.306 4.641 4.350 -0.025 0.000 0.266 71 E C -1.801 174.724 176.600 -0.124 0.000 0.889 71 E CA -0.382 55.991 56.400 -0.045 0.000 0.756 71 E CB 1.765 31.509 29.700 0.073 0.000 1.131 71 E HN 0.511 nan 8.360 nan 0.000 0.411 72 W N 1.717 122.999 121.300 -0.030 0.000 2.478 72 W HA 0.298 4.878 4.660 -0.133 0.000 0.318 72 W C -0.197 176.363 176.519 0.069 0.000 1.062 72 W CA -0.466 56.882 57.345 0.005 0.000 1.210 72 W CB 1.982 31.330 29.460 -0.187 0.000 1.325 72 W HN 0.221 nan 8.180 nan 0.000 0.496 73 T N 5.385 120.171 114.554 0.387 0.000 2.772 73 T HA 0.554 4.890 4.350 -0.025 0.000 0.288 73 T C -0.935 173.946 174.700 0.303 0.000 0.994 73 T CA -0.366 61.889 62.100 0.258 0.000 0.951 73 T CB 0.042 69.016 68.868 0.178 0.000 0.933 73 T HN 0.282 nan 8.240 nan 0.000 0.447 74 F N 1.932 121.876 119.950 -0.010 0.000 2.685 74 F HA 0.883 5.391 4.527 -0.031 0.000 0.315 74 F C -0.844 174.865 175.800 -0.152 0.000 1.126 74 F CA -1.510 56.482 58.000 -0.013 0.000 0.950 74 F CB 1.668 40.788 39.000 0.201 0.000 1.360 74 F HN 0.570 nan 8.300 nan 0.000 0.469 75 R N 0.878 121.200 120.500 -0.296 0.000 2.795 75 R HA 0.752 5.077 4.340 -0.025 0.000 0.268 75 R C -1.967 174.360 176.300 0.044 0.000 1.041 75 R CA -1.002 54.862 56.100 -0.394 0.000 0.927 75 R CB 1.570 31.635 30.300 -0.392 0.000 1.235 75 R HN 0.825 nan 8.270 nan 0.000 0.463 76 S N 0.677 116.386 115.700 0.015 0.000 2.561 76 S HA 0.609 5.064 4.470 -0.025 0.000 0.303 76 S C -0.658 173.896 174.600 -0.076 0.000 1.110 76 S CA -0.460 57.720 58.200 -0.034 0.000 1.034 76 S CB 1.275 64.506 63.200 0.051 0.000 1.010 76 S HN 0.688 nan 8.310 nan 0.000 0.482 77 V N 1.778 121.641 119.914 -0.086 0.000 3.074 77 V HA 0.988 5.093 4.120 -0.025 0.000 0.314 77 V C 0.995 177.067 176.094 -0.036 0.000 1.117 77 V CA -0.104 62.167 62.300 -0.048 0.000 1.014 77 V CB 0.753 32.570 31.823 -0.009 0.000 1.057 77 V HN 1.608 nan 8.190 nan 0.000 0.438 78 G N 0.246 109.041 108.800 -0.008 0.000 2.175 78 G HA2 -0.229 3.717 3.960 -0.025 0.000 0.244 78 G HA3 -0.229 3.717 3.960 -0.025 0.000 0.244 78 G C -0.547 174.420 174.900 0.111 0.000 0.982 78 G CA 0.734 45.853 45.100 0.032 0.000 0.641 78 G HN 2.074 nan 8.290 nan 0.000 0.527 79 Y N 0.281 120.531 120.300 -0.083 0.000 2.521 79 Y HA 0.621 5.156 4.550 -0.026 0.000 0.332 79 Y C -0.891 174.959 175.900 -0.085 0.000 1.121 79 Y CA -0.492 57.566 58.100 -0.069 0.000 1.037 79 Y CB 1.895 40.318 38.460 -0.061 0.000 1.330 79 Y HN 0.502 nan 8.280 nan 0.000 0.452 80 S N 3.640 118.830 115.700 -0.849 0.000 2.561 80 S HA 0.917 5.372 4.470 -0.025 0.000 0.303 80 S C -0.658 173.430 174.600 -0.853 0.000 1.110 80 S CA 0.349 58.181 58.200 -0.614 0.000 1.034 80 S CB 0.985 63.962 63.200 -0.371 0.000 1.010 80 S HN 1.709 nan 8.310 nan 0.000 0.482 81 G N 2.871 111.437 108.800 -0.392 0.000 2.337 81 G HA2 0.139 4.084 3.960 -0.025 0.000 0.310 81 G HA3 0.139 4.084 3.960 -0.025 0.000 0.310 81 G C -1.429 173.556 174.900 0.141 0.000 1.534 81 G CA -0.971 44.047 45.100 -0.136 0.000 0.982 81 G HN 0.821 nan 8.290 nan 0.000 0.672 82 Q N -0.064 119.807 119.800 0.120 0.000 2.311 82 Q HA 0.553 4.878 4.340 -0.025 0.000 0.272 82 Q C 0.600 176.722 176.000 0.204 0.000 1.012 82 Q CA 0.690 56.579 55.803 0.144 0.000 0.891 82 Q CB 0.572 29.361 28.738 0.085 0.000 1.201 82 Q HN 1.085 nan 8.270 nan 0.000 0.391 83 T N -0.322 114.360 114.554 0.214 0.000 2.812 83 T HA 0.268 4.604 4.350 -0.025 0.000 0.294 83 T C -0.253 174.562 174.700 0.192 0.000 1.159 83 T CA -0.420 61.789 62.100 0.182 0.000 1.008 83 T CB 1.097 70.064 68.868 0.164 0.000 1.289 83 T HN 0.652 nan 8.240 nan 0.000 0.514 84 D N -0.555 119.940 120.400 0.159 0.000 2.358 84 D HA 0.271 4.896 4.640 -0.025 0.000 0.224 84 D C 1.040 177.467 176.300 0.212 0.000 1.123 84 D CA -0.338 53.770 54.000 0.179 0.000 0.833 84 D CB -0.421 40.447 40.800 0.112 0.000 0.946 84 D HN 0.808 nan 8.370 nan 0.000 0.505 85 G N -0.915 108.036 108.800 0.251 0.000 2.588 85 G HA2 0.568 4.513 3.960 -0.025 0.000 0.278 85 G HA3 0.568 4.513 3.960 -0.025 0.000 0.278 85 G C 0.235 175.368 174.900 0.387 0.000 1.307 85 G CA -0.138 45.153 45.100 0.318 0.000 1.016 85 G HN 0.572 nan 8.290 nan 0.000 0.503 86 G N -1.825 107.084 108.800 0.182 0.000 2.325 86 G HA2 0.426 4.372 3.960 -0.025 0.000 0.297 86 G HA3 0.426 4.372 3.960 -0.025 0.000 0.297 86 G C -1.784 172.599 174.900 -0.862 0.000 1.448 86 G CA -0.517 44.409 45.100 -0.289 0.000 0.838 86 G HN 0.982 nan 8.290 nan 0.000 0.579 87 I N 0.346 120.254 120.570 -1.103 0.000 2.498 87 I HA 0.766 4.921 4.170 -0.025 0.000 0.290 87 I C -0.523 174.931 176.117 -1.106 0.000 1.032 87 I CA -0.766 59.833 61.300 -1.170 0.000 1.073 87 I CB 2.023 39.232 38.000 -1.320 0.000 1.251 87 I HN 0.578 nan 8.210 nan 0.000 0.426 88 S N 6.390 121.430 115.700 -1.099 0.000 2.500 88 S HA 0.682 5.137 4.470 -0.025 0.000 0.301 88 S C -1.209 172.506 174.600 -1.475 0.000 1.092 88 S CA -0.410 57.087 58.200 -1.171 0.000 1.030 88 S CB 0.772 63.371 63.200 -1.001 0.000 1.031 88 S HN 0.417 nan 8.310 nan 0.000 0.483 89 F N 3.238 122.563 119.950 -1.043 0.000 2.458 89 F HA 0.616 5.169 4.527 0.043 0.000 0.336 89 F C -0.515 174.893 175.800 -0.653 0.000 1.114 89 F CA -0.727 56.759 58.000 -0.856 0.000 0.987 89 F CB 1.164 39.694 39.000 -0.782 0.000 1.130 89 F HN 0.511 nan 8.300 nan 0.000 0.458 90 W N 3.574 124.858 121.300 -0.027 0.000 2.761 90 W HA 0.590 5.237 4.660 -0.021 0.000 0.340 90 W C -1.257 175.491 176.519 0.381 0.000 1.072 90 W CA -0.906 56.507 57.345 0.114 0.000 1.215 90 W CB 1.669 31.162 29.460 0.054 0.000 1.420 90 W HN 0.295 nan 8.180 nan 0.000 0.519 91 F N 4.642 124.882 119.950 0.484 0.000 2.949 91 F HA 0.558 5.111 4.527 0.043 0.000 0.376 91 F C -1.155 174.958 175.800 0.522 0.000 1.205 91 F CA -1.136 57.112 58.000 0.415 0.000 1.155 91 F CB 0.387 39.517 39.000 0.218 0.000 1.495 91 F HN 0.150 nan 8.300 nan 0.000 0.551 92 V N 1.931 122.003 119.914 0.262 0.000 2.841 92 V HA 0.571 4.677 4.120 -0.025 0.000 0.310 92 V C -0.868 175.140 176.094 -0.143 0.000 1.090 92 V CA -0.862 61.565 62.300 0.211 0.000 0.930 92 V CB 1.859 33.895 31.823 0.355 0.000 1.014 92 V HN 0.573 nan 8.190 nan 0.000 0.425 93 Q N 2.560 122.130 119.800 -0.385 0.000 2.288 93 Q HA 0.525 4.850 4.340 -0.025 0.000 0.258 93 Q C -1.053 174.763 176.000 -0.306 0.000 0.957 93 Q CA 0.192 55.624 55.803 -0.619 0.000 0.919 93 Q CB 1.142 29.498 28.738 -0.636 0.000 1.185 93 Q HN 0.878 nan 8.270 nan 0.000 0.408 94 D N -0.417 119.812 120.400 -0.284 0.000 2.694 94 D HA 0.049 4.675 4.640 -0.025 0.000 0.260 94 D C -0.239 175.944 176.300 -0.194 0.000 1.250 94 D CA -0.263 53.609 54.000 -0.214 0.000 0.763 94 D CB 1.501 42.169 40.800 -0.219 0.000 1.311 94 D HN 0.405 nan 8.370 nan 0.000 0.420 95 S N 0.391 115.993 115.700 -0.163 0.000 2.575 95 S HA 0.194 4.649 4.470 -0.025 0.000 0.215 95 S C 0.599 175.119 174.600 -0.132 0.000 0.966 95 S CA -0.136 57.983 58.200 -0.135 0.000 0.911 95 S CB -0.433 62.700 63.200 -0.112 0.000 0.780 95 S HN 0.519 nan 8.310 nan 0.000 0.514 96 N N 0.160 118.761 118.700 -0.165 0.000 2.934 96 N HA 0.365 5.090 4.740 -0.025 0.000 0.253 96 N C -1.162 174.189 175.510 -0.265 0.000 1.466 96 N CA -1.043 51.901 53.050 -0.177 0.000 0.858 96 N CB 0.707 39.097 38.487 -0.161 0.000 1.459 96 N HN 0.030 nan 8.380 nan 0.000 0.532 97 I N 0.944 121.335 120.570 -0.299 0.000 2.826 97 I HA -0.006 4.149 4.170 -0.025 0.000 0.295 97 I C -1.996 173.738 176.117 -0.639 0.000 1.213 97 I CA -0.824 60.144 61.300 -0.553 0.000 1.436 97 I CB -0.089 37.620 38.000 -0.485 0.000 1.348 97 I HN 0.256 nan 8.210 nan 0.000 0.570 98 P HA 0.056 nan 4.420 nan 0.000 0.265 98 P C 0.065 177.081 177.300 -0.473 0.000 1.193 98 P CA 0.088 62.822 63.100 -0.611 0.000 0.765 98 P CB 0.517 31.801 31.700 -0.693 0.000 0.823 99 R N 1.302 121.624 120.500 -0.297 0.000 2.119 99 R HA -0.026 4.300 4.340 -0.025 0.000 0.222 99 R C 0.523 176.724 176.300 -0.164 0.000 1.088 99 R CA 0.688 56.664 56.100 -0.207 0.000 0.984 99 R CB -0.224 29.987 30.300 -0.149 0.000 0.884 99 R HN 0.575 nan 8.270 nan 0.000 0.447 100 D N 0.705 121.008 120.400 -0.161 0.000 2.382 100 D HA 0.005 4.630 4.640 -0.025 0.000 0.245 100 D C 0.334 176.575 176.300 -0.099 0.000 1.120 100 D CA 0.215 54.151 54.000 -0.106 0.000 0.890 100 D CB 0.731 41.482 40.800 -0.080 0.000 1.201 100 D HN -0.207 nan 8.370 nan 0.000 0.433 101 K N 2.528 122.898 120.400 -0.050 0.000 2.506 101 K HA 0.067 4.372 4.320 -0.025 0.000 0.204 101 K C 0.484 177.086 176.600 0.004 0.000 1.045 101 K CA 0.057 56.334 56.287 -0.018 0.000 1.074 101 K CB 0.717 33.213 32.500 -0.006 0.000 0.842 101 K HN 0.569 nan 8.250 nan 0.000 0.514 102 Q N 0.261 120.065 119.800 0.007 0.000 2.451 102 Q HA 0.060 4.385 4.340 -0.025 0.000 0.206 102 Q C -0.122 175.891 176.000 0.021 0.000 0.947 102 Q CA 0.327 56.135 55.803 0.008 0.000 0.937 102 Q CB 0.250 28.994 28.738 0.010 0.000 1.025 102 Q HN -0.017 nan 8.270 nan 0.000 0.511 103 L N -0.501 120.780 121.223 0.097 0.000 2.388 103 L HA 0.214 4.539 4.340 -0.025 0.000 0.267 103 L C -1.223 175.838 176.870 0.318 0.000 0.995 103 L CA -0.631 54.318 54.840 0.180 0.000 0.864 103 L CB 0.217 42.503 42.059 0.378 0.000 1.216 103 L HN 0.157 nan 8.230 nan 0.000 0.430 104 Y N 3.788 124.154 120.300 0.108 0.000 3.305 104 Y HA -0.303 4.237 4.550 -0.017 0.000 0.212 104 Y C 1.344 177.302 175.900 0.096 0.000 1.248 104 Y CA 1.036 59.171 58.100 0.058 0.000 1.359 104 Y CB -1.964 36.479 38.460 -0.027 0.000 1.407 104 Y HN 0.947 nan 8.280 nan 0.000 0.572 105 N N -1.594 117.184 118.700 0.130 0.000 2.741 105 N HA -0.155 4.570 4.740 -0.025 0.000 0.250 105 N C 0.157 175.751 175.510 0.141 0.000 1.115 105 N CA 1.487 54.603 53.050 0.109 0.000 0.724 105 N CB -0.928 37.613 38.487 0.090 0.000 1.090 105 N HN 0.970 nan 8.380 nan 0.000 0.558 106 G N -1.461 107.429 108.800 0.150 0.000 3.022 106 G HA2 0.698 4.643 3.960 -0.025 0.000 0.284 106 G HA3 0.698 4.643 3.960 -0.025 0.000 0.284 106 G C -3.256 171.506 174.900 -0.229 0.000 1.375 106 G CA -0.862 44.157 45.100 -0.136 0.000 0.902 106 G HN 0.102 nan 8.290 nan 0.000 0.538 107 P HA 0.169 nan 4.420 nan 0.000 0.287 107 P C 0.658 178.030 177.300 0.121 0.000 1.281 107 P CA -0.167 62.819 63.100 -0.190 0.000 0.781 107 P CB 2.140 33.700 31.700 -0.234 0.000 0.903 108 V N 3.118 123.126 119.914 0.157 0.000 2.951 108 V HA -0.013 4.092 4.120 -0.025 0.000 0.255 108 V C 1.028 177.259 176.094 0.229 0.000 1.088 108 V CA 1.456 63.907 62.300 0.253 0.000 1.109 108 V CB -0.858 31.046 31.823 0.133 0.000 0.724 108 V HN 0.490 nan 8.190 nan 0.000 0.471 109 N N 0.593 119.370 118.700 0.128 0.000 2.761 109 N HA 0.146 4.872 4.740 -0.025 0.000 0.317 109 N C -0.420 175.096 175.510 0.011 0.000 1.546 109 N CA -0.609 52.451 53.050 0.017 0.000 1.015 109 N CB -0.174 38.304 38.487 -0.015 0.000 1.343 109 N HN 0.649 nan 8.380 nan 0.000 0.504 110 Y N -1.297 119.050 120.300 0.079 0.000 2.299 110 Y HA 0.508 5.048 4.550 -0.018 0.000 0.335 110 Y C 0.099 176.063 175.900 0.106 0.000 1.287 110 Y CA -0.936 57.220 58.100 0.093 0.000 1.424 110 Y CB 0.608 39.209 38.460 0.235 0.000 1.326 110 Y HN -0.022 nan 8.280 nan 0.000 0.567 111 D N 0.744 121.249 120.400 0.175 0.000 2.438 111 D HA 0.513 5.139 4.640 -0.025 0.000 0.257 111 D C 0.061 176.538 176.300 0.294 0.000 1.148 111 D CA 0.471 54.539 54.000 0.112 0.000 0.902 111 D CB 0.530 41.332 40.800 0.003 0.000 1.062 111 D HN 1.086 nan 8.370 nan 0.000 0.518 112 G N 1.755 110.846 108.800 0.484 0.000 2.366 112 G HA2 0.183 4.128 3.960 -0.025 0.000 0.190 112 G HA3 0.183 4.128 3.960 -0.025 0.000 0.190 112 G C -1.897 173.492 174.900 0.815 0.000 1.299 112 G CA -0.556 44.948 45.100 0.675 0.000 1.056 112 G HN 0.465 nan 8.290 nan 0.000 0.468 113 L N 0.875 122.560 121.223 0.771 0.000 2.341 113 L HA 0.809 5.135 4.340 -0.025 0.000 0.278 113 L C -0.130 176.933 176.870 0.322 0.000 1.005 113 L CA -0.513 54.712 54.840 0.642 0.000 0.818 113 L CB 1.916 44.410 42.059 0.724 0.000 1.259 113 L HN 0.787 nan 8.230 nan 0.000 0.418 114 Q N 4.996 124.832 119.800 0.061 0.000 2.331 114 Q HA 0.543 4.868 4.340 -0.025 0.000 0.267 114 Q C -1.914 173.950 176.000 -0.226 0.000 1.006 114 Q CA -0.689 54.849 55.803 -0.443 0.000 0.818 114 Q CB 1.557 29.804 28.738 -0.819 0.000 1.276 114 Q HN 0.768 nan 8.270 nan 0.000 0.450 115 L N 4.921 125.963 121.223 -0.302 0.000 2.280 115 L HA 0.445 4.770 4.340 -0.025 0.000 0.287 115 L C -0.781 175.890 176.870 -0.331 0.000 1.023 115 L CA -0.869 53.869 54.840 -0.169 0.000 0.819 115 L CB 1.343 43.378 42.059 -0.040 0.000 1.212 115 L HN 0.521 nan 8.230 nan 0.000 0.420 116 L N 5.057 126.081 121.223 -0.330 0.000 2.313 116 L HA 0.566 4.892 4.340 -0.025 0.000 0.283 116 L C -0.653 176.012 176.870 -0.342 0.000 1.013 116 L CA -0.258 54.299 54.840 -0.472 0.000 0.816 116 L CB 1.843 43.608 42.059 -0.491 0.000 1.236 116 L HN 0.245 nan 8.230 nan 0.000 0.419 117 V N 6.044 125.695 119.914 -0.438 0.000 2.347 117 V HA 0.619 4.724 4.120 -0.025 0.000 0.280 117 V C -0.465 175.341 176.094 -0.480 0.000 1.021 117 V CA -0.342 61.711 62.300 -0.412 0.000 0.847 117 V CB 1.055 32.609 31.823 -0.449 0.000 0.990 117 V HN 0.940 nan 8.190 nan 0.000 0.444 118 D N 4.110 124.381 120.400 -0.215 0.000 2.779 118 D HA 0.219 4.844 4.640 -0.025 0.000 0.331 118 D C -0.498 175.981 176.300 0.298 0.000 1.331 118 D CA -0.498 53.529 54.000 0.046 0.000 0.866 118 D CB 1.741 42.563 40.800 0.037 0.000 1.409 118 D HN 0.404 nan 8.370 nan 0.000 0.486 119 N N -0.751 118.146 118.700 0.329 0.000 2.167 119 N HA 0.066 4.791 4.740 -0.025 0.000 0.234 119 N C -0.152 175.416 175.510 0.097 0.000 1.312 119 N CA -0.260 52.926 53.050 0.227 0.000 0.861 119 N CB -0.309 38.320 38.487 0.237 0.000 1.217 119 N HN 0.233 nan 8.380 nan 0.000 0.504 120 N N 0.028 118.788 118.700 0.100 0.000 2.336 120 N HA 0.207 4.933 4.740 -0.025 0.000 0.189 120 N C 0.501 175.847 175.510 -0.273 0.000 1.113 120 N CA 0.253 53.328 53.050 0.042 0.000 0.858 120 N CB 0.272 38.887 38.487 0.213 0.000 0.970 120 N HN 0.420 nan 8.380 nan 0.000 0.471 121 G N -0.164 108.220 108.800 -0.693 0.000 2.535 121 G HA2 0.254 4.199 3.960 -0.025 0.000 0.303 121 G HA3 0.254 4.199 3.960 -0.025 0.000 0.303 121 G C -1.613 172.982 174.900 -0.507 0.000 1.237 121 G CA -0.829 43.470 45.100 -1.335 0.000 0.986 121 G HN 0.054 nan 8.290 nan 0.000 0.494 122 P HA 0.057 nan 4.420 nan 0.000 0.237 122 P C 1.128 178.366 177.300 -0.103 0.000 1.178 122 P CA 0.384 63.390 63.100 -0.157 0.000 0.766 122 P CB 0.341 31.989 31.700 -0.086 0.000 0.876 123 L N -1.527 119.628 121.223 -0.113 0.000 2.640 123 L HA 0.270 4.596 4.340 -0.025 0.000 0.230 123 L C 1.381 178.227 176.870 -0.041 0.000 1.123 123 L CA 0.783 55.590 54.840 -0.056 0.000 0.900 123 L CB -0.933 41.107 42.059 -0.032 0.000 1.146 123 L HN 0.119 nan 8.230 nan 0.000 0.484 124 G N 1.301 110.066 108.800 -0.060 0.000 2.593 124 G HA2 -0.224 3.721 3.960 -0.025 0.000 0.237 124 G HA3 -0.224 3.721 3.960 -0.025 0.000 0.237 124 G C -2.580 172.339 174.900 0.032 0.000 1.312 124 G CA -0.866 44.223 45.100 -0.018 0.000 0.896 124 G HN 0.115 nan 8.290 nan 0.000 0.574 125 P HA 0.366 nan 4.420 nan 0.000 0.262 125 P C 0.241 177.648 177.300 0.179 0.000 1.199 125 P CA 1.154 64.380 63.100 0.211 0.000 0.763 125 P CB 0.671 32.457 31.700 0.144 0.000 0.790 126 T N 0.947 115.612 114.554 0.185 0.000 2.864 126 T HA 0.614 4.949 4.350 -0.025 0.000 0.299 126 T C -1.141 173.601 174.700 0.070 0.000 1.166 126 T CA -0.954 61.210 62.100 0.106 0.000 1.007 126 T CB 1.116 70.025 68.868 0.067 0.000 1.219 126 T HN 0.109 nan 8.240 nan 0.000 0.506 127 L N 1.219 122.474 121.223 0.052 0.000 2.313 127 L HA 0.717 5.042 4.340 -0.025 0.000 0.283 127 L C -0.488 176.402 176.870 0.033 0.000 1.013 127 L CA -0.658 54.191 54.840 0.015 0.000 0.816 127 L CB 0.988 43.058 42.059 0.019 0.000 1.236 127 L HN 0.747 nan 8.230 nan 0.000 0.419 128 R N 2.917 123.402 120.500 -0.026 0.000 2.686 128 R HA 0.766 5.091 4.340 -0.025 0.000 0.286 128 R C -0.401 175.806 176.300 -0.155 0.000 0.969 128 R CA -0.824 55.215 56.100 -0.102 0.000 0.898 128 R CB 1.989 32.237 30.300 -0.086 0.000 1.183 128 R HN 0.858 nan 8.270 nan 0.000 0.456 129 G N 1.594 110.125 108.800 -0.449 0.000 2.348 129 G HA2 0.383 4.328 3.960 -0.025 0.000 0.312 129 G HA3 0.383 4.328 3.960 -0.025 0.000 0.312 129 G C -0.834 173.860 174.900 -0.344 0.000 1.126 129 G CA -0.364 44.423 45.100 -0.522 0.000 0.865 129 G HN 0.271 nan 8.290 nan 0.000 0.474 130 Q N 1.216 121.126 119.800 0.182 0.000 2.375 130 Q HA 0.544 4.869 4.340 -0.025 0.000 0.271 130 Q C -0.922 175.424 176.000 0.576 0.000 1.074 130 Q CA -0.612 55.401 55.803 0.349 0.000 0.808 130 Q CB 2.951 31.822 28.738 0.222 0.000 1.327 130 Q HN 0.448 nan 8.270 nan 0.000 0.441 131 L N 1.586 123.100 121.223 0.486 0.000 2.341 131 L HA 0.630 4.955 4.340 -0.025 0.000 0.267 131 L C -0.477 176.500 176.870 0.178 0.000 1.009 131 L CA -0.751 54.311 54.840 0.370 0.000 0.819 131 L CB 2.105 44.215 42.059 0.084 0.000 1.323 131 L HN 0.582 nan 8.230 nan 0.000 0.425 132 N N -0.695 117.994 118.700 -0.018 0.000 2.591 132 N HA 0.282 5.007 4.740 -0.025 0.000 0.263 132 N C -1.073 174.333 175.510 -0.172 0.000 1.308 132 N CA -0.524 52.346 53.050 -0.301 0.000 0.837 132 N CB 1.831 39.790 38.487 -0.880 0.000 1.548 132 N HN 0.626 nan 8.380 nan 0.000 0.493 133 D N 0.547 120.869 120.400 -0.130 0.000 2.402 133 D HA 0.252 4.877 4.640 -0.025 0.000 0.216 133 D C 0.968 177.227 176.300 -0.068 0.000 1.128 133 D CA 0.400 54.367 54.000 -0.055 0.000 0.833 133 D CB -0.312 40.469 40.800 -0.032 0.000 0.971 133 D HN 0.861 nan 8.370 nan 0.000 0.503 134 G N 0.496 109.226 108.800 -0.117 0.000 2.179 134 G HA2 -0.391 3.555 3.960 -0.025 0.000 0.260 134 G HA3 -0.391 3.555 3.960 -0.025 0.000 0.260 134 G C 1.010 175.868 174.900 -0.071 0.000 0.977 134 G CA 0.566 45.614 45.100 -0.088 0.000 0.641 134 G HN 0.440 nan 8.290 nan 0.000 0.533 135 Q N -0.880 118.879 119.800 -0.067 0.000 2.204 135 Q HA 0.133 4.459 4.340 -0.025 0.000 0.198 135 Q C 0.803 176.775 176.000 -0.046 0.000 0.946 135 Q CA 0.806 56.579 55.803 -0.049 0.000 0.859 135 Q CB 0.167 28.881 28.738 -0.040 0.000 0.946 135 Q HN 0.331 nan 8.270 nan 0.000 0.474 136 K N 0.729 121.097 120.400 -0.053 0.000 2.435 136 K HA 0.414 4.719 4.320 -0.025 0.000 0.251 136 K C -2.706 173.867 176.600 -0.045 0.000 0.954 136 K CA -2.370 53.892 56.287 -0.040 0.000 0.820 136 K CB 1.619 34.101 32.500 -0.030 0.000 1.292 136 K HN -0.135 nan 8.250 nan 0.000 0.436 137 P HA -0.021 nan 4.420 nan 0.000 0.268 137 P C 0.310 177.613 177.300 0.005 0.000 1.205 137 P CA -0.346 62.753 63.100 -0.000 0.000 0.771 137 P CB 0.378 32.087 31.700 0.014 0.000 0.858 138 V N -0.404 119.529 119.914 0.032 0.000 3.096 138 V HA 0.171 4.277 4.120 -0.025 0.000 0.306 138 V C 0.479 176.603 176.094 0.049 0.000 1.088 138 V CA -0.325 62.003 62.300 0.046 0.000 1.129 138 V CB 0.109 32.002 31.823 0.117 0.000 1.014 138 V HN 0.426 nan 8.190 nan 0.000 0.486 139 D N 2.120 122.541 120.400 0.035 0.000 2.365 139 D HA 0.206 4.831 4.640 -0.025 0.000 0.237 139 D C 0.931 177.245 176.300 0.023 0.000 1.190 139 D CA -0.062 53.953 54.000 0.025 0.000 0.867 139 D CB 1.172 41.983 40.800 0.018 0.000 1.050 139 D HN 0.668 nan 8.370 nan 0.000 0.491 140 K N 1.276 121.690 120.400 0.023 0.000 2.283 140 K HA -0.093 4.212 4.320 -0.025 0.000 0.202 140 K C 1.680 178.273 176.600 -0.012 0.000 1.048 140 K CA 1.212 57.504 56.287 0.009 0.000 0.948 140 K CB 0.059 32.562 32.500 0.005 0.000 0.742 140 K HN 0.501 nan 8.250 nan 0.000 0.458 141 T N -1.139 113.419 114.554 0.006 0.000 3.118 141 T HA 0.050 4.385 4.350 -0.025 0.000 0.260 141 T C 1.237 175.950 174.700 0.022 0.000 1.139 141 T CA 0.482 62.595 62.100 0.021 0.000 1.085 141 T CB 0.162 69.047 68.868 0.030 0.000 0.934 141 T HN -0.058 nan 8.240 nan 0.000 0.518 142 K N 0.221 120.620 120.400 -0.002 0.000 2.438 142 K HA 0.439 4.745 4.320 -0.025 0.000 0.205 142 K C 1.501 178.076 176.600 -0.042 0.000 1.033 142 K CA -0.228 56.062 56.287 0.006 0.000 1.089 142 K CB 0.123 32.634 32.500 0.018 0.000 0.857 142 K HN 0.374 nan 8.250 nan 0.000 0.522 143 I N 0.544 121.018 120.570 -0.160 0.000 2.208 143 I HA -0.331 3.824 4.170 -0.025 0.000 0.245 143 I C 1.629 177.583 176.117 -0.271 0.000 1.097 143 I CA 1.783 62.925 61.300 -0.262 0.000 1.363 143 I CB -0.222 37.524 38.000 -0.423 0.000 1.051 143 I HN 0.096 nan 8.210 nan 0.000 0.413 144 Y N -0.392 119.934 120.300 0.043 0.000 2.314 144 Y HA -0.191 4.343 4.550 -0.027 0.000 0.293 144 Y C 2.165 178.072 175.900 0.011 0.000 1.129 144 Y CA 0.885 58.997 58.100 0.020 0.000 1.201 144 Y CB -0.535 37.941 38.460 0.025 0.000 0.999 144 Y HN 0.140 nan 8.280 nan 0.000 0.541 145 D N -0.552 119.924 120.400 0.127 0.000 2.340 145 D HA -0.026 4.599 4.640 -0.025 0.000 0.220 145 D C 1.052 177.382 176.300 0.050 0.000 1.039 145 D CA 0.559 54.608 54.000 0.082 0.000 0.866 145 D CB 0.125 40.969 40.800 0.073 0.000 0.913 145 D HN 0.436 nan 8.370 nan 0.000 0.523 146 Q N -0.649 119.172 119.800 0.035 0.000 2.217 146 Q HA 0.173 4.498 4.340 -0.025 0.000 0.217 146 Q C 0.063 176.091 176.000 0.047 0.000 0.844 146 Q CA -0.143 55.684 55.803 0.041 0.000 0.957 146 Q CB 0.914 29.676 28.738 0.040 0.000 1.127 146 Q HN -0.033 nan 8.270 nan 0.000 0.503 147 S N 1.362 117.065 115.700 0.006 0.000 2.552 147 S HA -0.040 4.416 4.470 -0.025 0.000 0.289 147 S C 0.703 175.264 174.600 -0.064 0.000 1.304 147 S CA -0.123 58.037 58.200 -0.066 0.000 1.063 147 S CB 0.131 63.254 63.200 -0.129 0.000 0.848 147 S HN 0.412 nan 8.310 nan 0.000 0.499 148 F N 0.392 120.272 119.950 -0.118 0.000 2.615 148 F HA 0.621 5.123 4.527 -0.041 0.000 0.297 148 F C 0.589 176.236 175.800 -0.255 0.000 1.124 148 F CA 0.061 57.972 58.000 -0.148 0.000 1.451 148 F CB -0.060 38.866 39.000 -0.124 0.000 1.103 148 F HN 0.604 nan 8.300 nan 0.000 0.569 149 A N 0.019 122.237 122.820 -1.003 0.000 2.608 149 A HA 0.730 5.035 4.320 -0.025 0.000 0.292 149 A C -0.755 176.348 177.584 -0.801 0.000 1.066 149 A CA -0.073 51.395 52.037 -0.948 0.000 0.676 149 A CB 0.684 18.716 19.000 -1.614 0.000 1.277 149 A HN 0.719 nan 8.150 nan 0.000 0.413 150 S N -1.239 114.252 115.700 -0.349 0.000 2.595 150 S HA 0.775 5.230 4.470 -0.025 0.000 0.270 150 S C -0.517 174.118 174.600 0.058 0.000 1.145 150 S CA -0.247 57.897 58.200 -0.094 0.000 0.825 150 S CB 0.680 63.829 63.200 -0.085 0.000 1.107 150 S HN 2.598 nan 8.310 nan 0.000 0.461 151 c N 0.500 119.153 118.600 0.088 0.000 3.241 151 c HA 0.803 5.358 4.570 -0.025 0.000 0.312 151 c C -0.492 173.632 174.090 0.058 0.000 1.350 151 c CA -1.221 55.151 56.329 0.072 0.000 1.415 151 c CB -0.218 42.341 42.510 0.082 0.000 1.770 151 c HN 1.064 nan 8.230 nan 0.000 0.466 152 L N 2.120 123.371 121.223 0.047 0.000 2.456 152 L HA 0.439 4.764 4.340 -0.025 0.000 0.272 152 L C 0.339 177.250 176.870 0.069 0.000 1.189 152 L CA 0.523 55.395 54.840 0.052 0.000 0.846 152 L CB 0.576 42.656 42.059 0.034 0.000 1.111 152 L HN 0.743 nan 8.230 nan 0.000 0.475 153 M N 2.685 122.348 119.600 0.106 0.000 2.215 153 M HA 0.297 4.762 4.480 -0.025 0.000 0.251 153 M C -0.563 175.865 176.300 0.213 0.000 0.987 153 M CA -0.274 55.110 55.300 0.140 0.000 1.025 153 M CB 1.600 34.292 32.600 0.152 0.000 2.064 153 M HN 0.646 nan 8.290 nan 0.000 0.473 154 G N 3.913 112.786 108.800 0.122 0.000 2.403 154 G HA2 0.343 4.288 3.960 -0.025 0.000 0.259 154 G HA3 0.343 4.288 3.960 -0.025 0.000 0.259 154 G C -0.535 174.440 174.900 0.125 0.000 1.244 154 G CA 0.023 45.161 45.100 0.063 0.000 0.849 154 G HN 0.900 nan 8.290 nan 0.000 0.532 155 Y N -1.304 119.021 120.300 0.040 0.000 2.491 155 Y HA 0.381 4.921 4.550 -0.017 0.000 0.276 155 Y C 0.795 176.699 175.900 0.007 0.000 1.041 155 Y CA -0.628 57.493 58.100 0.035 0.000 1.191 155 Y CB 0.070 38.649 38.460 0.197 0.000 1.365 155 Y HN 0.412 nan 8.280 nan 0.000 0.566 156 Q N 2.235 121.671 119.800 -0.607 0.000 2.340 156 Q HA 0.121 4.447 4.340 -0.025 0.000 0.249 156 Q C -0.382 175.499 176.000 -0.197 0.000 0.957 156 Q CA 0.508 56.088 55.803 -0.372 0.000 0.882 156 Q CB 0.714 29.201 28.738 -0.419 0.000 1.235 156 Q HN 0.391 nan 8.270 nan 0.000 0.439 157 D N 0.296 120.615 120.400 -0.135 0.000 2.800 157 D HA -0.161 4.464 4.640 -0.025 0.000 0.232 157 D C -1.366 174.878 176.300 -0.093 0.000 1.137 157 D CA 1.077 55.011 54.000 -0.110 0.000 0.718 157 D CB -0.834 39.885 40.800 -0.136 0.000 1.084 157 D HN 0.325 nan 8.370 nan 0.000 0.432 158 S N -1.234 114.412 115.700 -0.089 0.000 2.561 158 S HA 0.573 5.028 4.470 -0.025 0.000 0.303 158 S C 0.956 175.508 174.600 -0.081 0.000 1.110 158 S CA -0.022 58.129 58.200 -0.082 0.000 1.034 158 S CB 1.716 64.860 63.200 -0.093 0.000 1.010 158 S HN 0.042 nan 8.310 nan 0.000 0.482 159 S N 2.540 118.211 115.700 -0.048 0.000 2.522 159 S HA 0.072 4.527 4.470 -0.025 0.000 0.227 159 S C 0.435 175.015 174.600 -0.033 0.000 0.986 159 S CA 0.155 58.345 58.200 -0.017 0.000 0.929 159 S CB -0.009 63.205 63.200 0.024 0.000 0.769 159 S HN 0.618 nan 8.310 nan 0.000 0.529 160 V N 5.207 125.077 119.914 -0.073 0.000 2.408 160 V HA 0.237 4.342 4.120 -0.025 0.000 0.267 160 V C -1.922 174.049 176.094 -0.204 0.000 1.047 160 V CA -1.969 60.280 62.300 -0.085 0.000 0.937 160 V CB 0.598 32.384 31.823 -0.062 0.000 0.999 160 V HN 0.197 nan 8.190 nan 0.000 0.472 161 P HA 0.258 nan 4.420 nan 0.000 0.278 161 P C -0.343 176.750 177.300 -0.345 0.000 1.238 161 P CA -0.238 62.560 63.100 -0.504 0.000 0.794 161 P CB 1.144 32.379 31.700 -0.776 0.000 0.955 162 S N 0.629 116.049 115.700 -0.467 0.000 2.616 162 S HA 0.440 4.896 4.470 -0.025 0.000 0.277 162 S C 0.019 174.540 174.600 -0.131 0.000 1.234 162 S CA -0.210 57.809 58.200 -0.302 0.000 1.028 162 S CB 0.475 63.429 63.200 -0.409 0.000 0.988 162 S HN 0.435 nan 8.310 nan 0.000 0.522 163 T N 2.502 117.040 114.554 -0.027 0.000 2.815 163 T HA 0.462 4.797 4.350 -0.025 0.000 0.289 163 T C -0.250 174.468 174.700 0.029 0.000 1.000 163 T CA -0.315 61.807 62.100 0.037 0.000 0.958 163 T CB 0.213 69.089 68.868 0.012 0.000 0.944 163 T HN 0.396 nan 8.240 nan 0.000 0.442 164 I N 3.342 123.934 120.570 0.036 0.000 2.315 164 I HA 0.421 4.576 4.170 -0.025 0.000 0.291 164 I C 0.552 176.631 176.117 -0.063 0.000 1.006 164 I CA -0.575 60.679 61.300 -0.076 0.000 1.265 164 I CB 0.961 38.798 38.000 -0.272 0.000 1.387 164 I HN 0.304 nan 8.210 nan 0.000 0.475 165 R N 6.394 126.834 120.500 -0.099 0.000 2.337 165 R HA 0.592 4.918 4.340 -0.025 0.000 0.319 165 R C -1.677 174.533 176.300 -0.151 0.000 0.954 165 R CA -0.498 55.540 56.100 -0.103 0.000 0.840 165 R CB 1.320 31.555 30.300 -0.108 0.000 1.164 165 R HN 0.445 nan 8.270 nan 0.000 0.472 166 V N 4.154 123.984 119.914 -0.141 0.000 2.398 166 V HA 0.425 4.530 4.120 -0.025 0.000 0.286 166 V C 0.021 175.957 176.094 -0.264 0.000 1.026 166 V CA -0.613 61.581 62.300 -0.177 0.000 0.868 166 V CB 1.507 33.269 31.823 -0.102 0.000 0.982 166 V HN 0.931 nan 8.190 nan 0.000 0.443 167 T N 1.644 116.034 114.554 -0.273 0.000 2.876 167 T HA 0.674 5.009 4.350 -0.025 0.000 0.289 167 T C -1.231 173.286 174.700 -0.305 0.000 1.014 167 T CA -0.717 61.174 62.100 -0.349 0.000 0.986 167 T CB 1.853 70.571 68.868 -0.251 0.000 1.021 167 T HN 0.484 nan 8.240 nan 0.000 0.458 168 Y N 1.810 121.713 120.300 -0.662 0.000 2.327 168 Y HA 0.519 5.044 4.550 -0.041 0.000 0.325 168 Y C -1.410 174.325 175.900 -0.276 0.000 0.999 168 Y CA -1.402 56.429 58.100 -0.448 0.000 1.195 168 Y CB 1.545 39.642 38.460 -0.605 0.000 1.132 168 Y HN 0.810 nan 8.280 nan 0.000 0.455 169 D N 6.547 126.651 120.400 -0.493 0.000 2.464 169 D HA 0.194 4.820 4.640 -0.025 0.000 0.243 169 D C 0.313 176.382 176.300 -0.385 0.000 1.104 169 D CA -0.236 53.559 54.000 -0.341 0.000 0.883 169 D CB 1.018 41.691 40.800 -0.212 0.000 1.050 169 D HN 0.569 nan 8.370 nan 0.000 0.524 170 L N 2.664 123.694 121.223 -0.322 0.000 2.465 170 L HA 0.013 4.338 4.340 -0.025 0.000 0.224 170 L C 1.239 178.039 176.870 -0.117 0.000 1.145 170 L CA 0.997 55.708 54.840 -0.215 0.000 0.834 170 L CB -0.633 41.373 42.059 -0.089 0.000 0.944 170 L HN 0.379 nan 8.230 nan 0.000 0.451 171 E N -1.010 119.128 120.200 -0.104 0.000 2.465 171 E HA -0.012 4.323 4.350 -0.025 0.000 0.191 171 E C 0.202 176.759 176.600 -0.072 0.000 1.053 171 E CA 0.126 56.486 56.400 -0.067 0.000 0.869 171 E CB 0.083 29.754 29.700 -0.049 0.000 0.977 171 E HN 0.093 nan 8.360 nan 0.000 0.483 172 D N 0.319 120.661 120.400 -0.098 0.000 2.952 172 D HA 0.068 4.693 4.640 -0.025 0.000 0.373 172 D C -0.975 175.276 176.300 -0.082 0.000 1.360 172 D CA -0.241 53.711 54.000 -0.080 0.000 0.788 172 D CB -0.269 40.483 40.800 -0.081 0.000 1.192 172 D HN -0.133 nan 8.370 nan 0.000 0.462 173 D N 1.867 122.221 120.400 -0.076 0.000 2.699 173 D HA -0.212 4.413 4.640 -0.025 0.000 0.239 173 D C -0.492 175.761 176.300 -0.079 0.000 1.136 173 D CA 0.548 54.512 54.000 -0.060 0.000 0.668 173 D CB -0.908 39.872 40.800 -0.033 0.000 1.060 173 D HN 0.501 nan 8.370 nan 0.000 0.429 174 N N -1.786 116.817 118.700 -0.162 0.000 2.758 174 N HA -0.240 4.485 4.740 -0.025 0.000 0.248 174 N C -0.003 175.419 175.510 -0.147 0.000 1.076 174 N CA 0.339 53.242 53.050 -0.245 0.000 0.696 174 N CB -1.281 37.186 38.487 -0.033 0.000 0.979 174 N HN 0.421 nan 8.380 nan 0.000 0.550 175 L N 0.856 121.980 121.223 -0.165 0.000 2.361 175 L HA 0.355 4.680 4.340 -0.025 0.000 0.278 175 L C 0.010 176.892 176.870 0.021 0.000 1.113 175 L CA -0.286 54.527 54.840 -0.045 0.000 0.849 175 L CB 0.521 42.545 42.059 -0.059 0.000 1.155 175 L HN 0.267 nan 8.230 nan 0.000 0.452 176 L N 6.547 127.878 121.223 0.180 0.000 2.272 176 L HA 0.519 4.845 4.340 -0.025 0.000 0.289 176 L C -0.624 176.348 176.870 0.169 0.000 1.032 176 L CA 0.118 55.122 54.840 0.274 0.000 0.810 176 L CB 0.662 42.949 42.059 0.381 0.000 1.205 176 L HN 0.719 nan 8.230 nan 0.000 0.422 177 K N 4.066 124.478 120.400 0.020 0.000 2.422 177 K HA 0.735 5.040 4.320 -0.025 0.000 0.251 177 K C -1.953 174.479 176.600 -0.280 0.000 0.933 177 K CA -0.748 55.474 56.287 -0.109 0.000 0.798 177 K CB 2.182 34.621 32.500 -0.101 0.000 1.238 177 K HN 0.454 nan 8.250 nan 0.000 0.428 178 V N 3.689 123.270 119.914 -0.555 0.000 2.487 178 V HA 0.343 4.448 4.120 -0.025 0.000 0.298 178 V C -0.846 175.010 176.094 -0.398 0.000 1.028 178 V CA -0.788 61.169 62.300 -0.571 0.000 0.860 178 V CB 1.721 32.962 31.823 -0.970 0.000 0.991 178 V HN 0.814 nan 8.190 nan 0.000 0.427 179 Q N 2.514 122.161 119.800 -0.254 0.000 2.306 179 Q HA 0.764 5.089 4.340 -0.025 0.000 0.265 179 Q C -1.354 174.566 176.000 -0.133 0.000 1.022 179 Q CA -0.750 54.951 55.803 -0.169 0.000 0.853 179 Q CB 2.987 31.646 28.738 -0.132 0.000 1.327 179 Q HN 0.556 nan 8.270 nan 0.000 0.449 180 V N 2.580 122.440 119.914 -0.090 0.000 2.407 180 V HA 0.150 4.256 4.120 -0.025 0.000 0.291 180 V C -0.806 175.263 176.094 -0.041 0.000 1.018 180 V CA -0.626 61.643 62.300 -0.051 0.000 0.842 180 V CB 1.582 33.391 31.823 -0.022 0.000 0.996 180 V HN 0.866 nan 8.190 nan 0.000 0.426 181 D N 4.475 124.852 120.400 -0.037 0.000 2.708 181 D HA -0.202 4.424 4.640 -0.025 0.000 0.236 181 D C 0.750 177.024 176.300 -0.043 0.000 1.146 181 D CA 1.158 55.135 54.000 -0.037 0.000 0.662 181 D CB -0.948 39.831 40.800 -0.034 0.000 1.059 181 D HN 0.848 nan 8.370 nan 0.000 0.428 182 N N -1.739 116.929 118.700 -0.054 0.000 2.800 182 N HA -0.205 4.520 4.740 -0.025 0.000 0.250 182 N C -0.332 175.145 175.510 -0.056 0.000 1.078 182 N CA 1.141 54.155 53.050 -0.060 0.000 0.804 182 N CB -0.676 37.779 38.487 -0.053 0.000 1.135 182 N HN 0.548 nan 8.380 nan 0.000 0.565 183 K N 0.814 121.182 120.400 -0.053 0.000 2.206 183 K HA 0.443 4.748 4.320 -0.025 0.000 0.264 183 K C 0.512 177.076 176.600 -0.059 0.000 0.967 183 K CA -0.750 55.509 56.287 -0.047 0.000 0.844 183 K CB 2.405 34.886 32.500 -0.033 0.000 1.099 183 K HN 0.036 nan 8.250 nan 0.000 0.441 184 V N 0.100 119.980 119.914 -0.056 0.000 2.599 184 V HA -0.029 4.077 4.120 -0.025 0.000 0.300 184 V C 1.092 177.154 176.094 -0.053 0.000 1.034 184 V CA -0.292 61.967 62.300 -0.069 0.000 1.115 184 V CB 0.681 32.476 31.823 -0.046 0.000 0.934 184 V HN 1.041 nan 8.190 nan 0.000 0.485 185 c N 5.146 123.687 118.600 -0.098 0.000 2.568 185 c HA 0.563 5.118 4.570 -0.025 0.000 0.284 185 c C 0.599 174.740 174.090 0.085 0.000 1.338 185 c CA 0.770 57.073 56.329 -0.044 0.000 1.724 185 c CB -0.885 41.552 42.510 -0.122 0.000 2.131 185 c HN 1.061 nan 8.230 nan 0.000 0.513 186 F N 0.831 120.765 119.950 -0.027 0.000 2.713 186 F HA 0.637 5.170 4.527 0.010 0.000 0.311 186 F C -1.149 174.661 175.800 0.016 0.000 1.141 186 F CA -0.901 57.091 58.000 -0.013 0.000 0.939 186 F CB 0.610 39.586 39.000 -0.041 0.000 1.325 186 F HN 0.442 nan 8.300 nan 0.000 0.453 187 Q N 0.578 120.594 119.800 0.360 0.000 2.462 187 Q HA 0.751 5.076 4.340 -0.025 0.000 0.285 187 Q C -1.877 174.297 176.000 0.290 0.000 1.035 187 Q CA -0.883 55.087 55.803 0.277 0.000 0.799 187 Q CB 2.671 31.471 28.738 0.103 0.000 1.452 187 Q HN 1.036 nan 8.270 nan 0.000 0.404 188 T N -0.368 114.341 114.554 0.257 0.000 2.840 188 T HA 0.465 4.801 4.350 -0.025 0.000 0.317 188 T C -0.984 173.786 174.700 0.117 0.000 1.401 188 T CA -0.540 61.671 62.100 0.185 0.000 1.028 188 T CB 1.736 70.744 68.868 0.232 0.000 1.317 188 T HN 0.716 nan 8.240 nan 0.000 0.495 189 R N 1.265 121.804 120.500 0.065 0.000 2.509 189 R HA 0.279 4.604 4.340 -0.025 0.000 0.300 189 R C 1.258 177.562 176.300 0.007 0.000 0.985 189 R CA -0.140 55.980 56.100 0.034 0.000 1.092 189 R CB 0.379 30.689 30.300 0.017 0.000 1.237 189 R HN 0.438 nan 8.270 nan 0.000 0.546 190 K N 0.401 120.793 120.400 -0.014 0.000 2.444 190 K HA 0.120 4.425 4.320 -0.025 0.000 0.193 190 K C 0.046 176.567 176.600 -0.132 0.000 1.024 190 K CA 0.382 56.634 56.287 -0.059 0.000 1.077 190 K CB 0.882 33.348 32.500 -0.056 0.000 0.833 190 K HN -0.102 nan 8.250 nan 0.000 0.517 191 V N 2.403 122.212 119.914 -0.174 0.000 2.334 191 V HA 0.250 4.355 4.120 -0.025 0.000 0.281 191 V C -0.234 175.721 176.094 -0.232 0.000 1.016 191 V CA -0.755 61.343 62.300 -0.336 0.000 0.832 191 V CB 1.203 32.664 31.823 -0.603 0.000 0.999 191 V HN 0.124 nan 8.190 nan 0.000 0.439 192 R N 4.488 124.893 120.500 -0.158 0.000 2.287 192 R HA 0.429 4.754 4.340 -0.025 0.000 0.316 192 R C -1.026 175.300 176.300 0.044 0.000 1.050 192 R CA -0.449 55.676 56.100 0.041 0.000 0.983 192 R CB 0.869 31.212 30.300 0.071 0.000 1.140 192 R HN 0.486 nan 8.270 nan 0.000 0.528 193 F N 4.326 124.371 119.950 0.159 0.000 2.529 193 F HA 0.118 4.630 4.527 -0.026 0.000 0.365 193 F C -0.930 174.994 175.800 0.208 0.000 1.102 193 F CA -1.325 56.756 58.000 0.135 0.000 1.271 193 F CB 0.063 39.065 39.000 0.003 0.000 1.120 193 F HN 0.310 nan 8.300 nan 0.000 0.579 194 P HA 0.143 nan 4.420 nan 0.000 0.276 194 P C -0.364 177.141 177.300 0.342 0.000 1.252 194 P CA -0.473 62.804 63.100 0.295 0.000 0.802 194 P CB 1.224 33.043 31.700 0.199 0.000 1.035 195 S N -1.041 114.791 115.700 0.220 0.000 2.596 195 S HA 0.577 5.032 4.470 -0.025 0.000 0.260 195 S C 0.380 175.059 174.600 0.132 0.000 1.336 195 S CA 1.023 59.332 58.200 0.182 0.000 0.993 195 S CB -0.500 62.757 63.200 0.095 0.000 0.923 195 S HN 1.012 nan 8.310 nan 0.000 0.567 196 G N 0.487 109.325 108.800 0.064 0.000 2.347 196 G HA2 0.125 4.070 3.960 -0.025 0.000 0.341 196 G HA3 0.125 4.070 3.960 -0.025 0.000 0.341 196 G C -0.888 173.944 174.900 -0.113 0.000 1.287 196 G CA -0.242 44.812 45.100 -0.075 0.000 0.984 196 G HN 0.852 nan 8.290 nan 0.000 0.526 197 S N -0.370 115.199 115.700 -0.217 0.000 2.452 197 S HA 0.706 5.161 4.470 -0.025 0.000 0.284 197 S C -0.786 173.633 174.600 -0.301 0.000 1.171 197 S CA -0.441 57.648 58.200 -0.186 0.000 1.064 197 S CB 0.045 63.159 63.200 -0.143 0.000 0.967 197 S HN 0.531 nan 8.310 nan 0.000 0.484 198 Y N 3.697 123.857 120.300 -0.234 0.000 2.387 198 Y HA 0.560 5.103 4.550 -0.011 0.000 0.336 198 Y C 0.682 176.519 175.900 -0.106 0.000 1.067 198 Y CA -0.955 56.966 58.100 -0.298 0.000 1.114 198 Y CB 0.964 38.996 38.460 -0.713 0.000 1.208 198 Y HN 0.436 nan 8.280 nan 0.000 0.458 199 R N 3.711 124.258 120.500 0.079 0.000 2.368 199 R HA 0.537 4.862 4.340 -0.025 0.000 0.302 199 R C -1.142 175.460 176.300 0.504 0.000 1.002 199 R CA -0.641 55.599 56.100 0.234 0.000 0.929 199 R CB 0.869 31.224 30.300 0.091 0.000 1.073 199 R HN 0.701 nan 8.270 nan 0.000 0.464 200 I N 1.081 121.980 120.570 0.549 0.000 2.436 200 I HA 0.640 4.796 4.170 -0.025 0.000 0.289 200 I C 0.414 176.849 176.117 0.531 0.000 1.010 200 I CA -0.366 61.272 61.300 0.563 0.000 1.098 200 I CB 2.313 40.562 38.000 0.415 0.000 1.266 200 I HN 0.716 nan 8.210 nan 0.000 0.434 201 G N 4.064 113.031 108.800 0.280 0.000 2.495 201 G HA2 0.553 4.498 3.960 -0.025 0.000 0.294 201 G HA3 0.553 4.498 3.960 -0.025 0.000 0.294 201 G C -2.235 172.410 174.900 -0.425 0.000 1.397 201 G CA -0.499 44.456 45.100 -0.242 0.000 0.790 201 G HN 0.417 nan 8.290 nan 0.000 0.486 202 V N 0.072 119.597 119.914 -0.649 0.000 2.841 202 V HA 0.912 5.017 4.120 -0.025 0.000 0.310 202 V C -0.396 175.385 176.094 -0.522 0.000 1.090 202 V CA 0.432 62.265 62.300 -0.778 0.000 0.930 202 V CB 2.106 33.222 31.823 -1.178 0.000 1.014 202 V HN 1.736 nan 8.190 nan 0.000 0.425 203 T N 3.087 117.410 114.554 -0.385 0.000 2.896 203 T HA 0.978 5.313 4.350 -0.025 0.000 0.297 203 T C -0.569 173.976 174.700 -0.258 0.000 1.108 203 T CA -0.182 61.829 62.100 -0.147 0.000 1.004 203 T CB 1.898 70.865 68.868 0.165 0.000 1.159 203 T HN 1.974 nan 8.240 nan 0.000 0.499 204 A N 1.484 124.215 122.820 -0.149 0.000 2.612 204 A HA 0.847 5.152 4.320 -0.025 0.000 0.293 204 A C -1.417 176.153 177.584 -0.024 0.000 1.075 204 A CA -1.055 50.846 52.037 -0.225 0.000 0.680 204 A CB 1.859 20.628 19.000 -0.385 0.000 1.279 204 A HN 1.259 nan 8.150 nan 0.000 0.411 205 Q N 0.004 119.812 119.800 0.014 0.000 2.418 205 Q HA 0.534 4.859 4.340 -0.025 0.000 0.282 205 Q C -0.901 175.229 176.000 0.216 0.000 1.044 205 Q CA -0.668 55.199 55.803 0.107 0.000 0.813 205 Q CB 1.522 30.295 28.738 0.059 0.000 1.428 205 Q HN 0.665 nan 8.270 nan 0.000 0.402 206 N N 0.929 119.750 118.700 0.203 0.000 2.197 206 N HA 0.193 4.918 4.740 -0.025 0.000 0.201 206 N C 0.795 176.363 175.510 0.096 0.000 1.148 206 N CA 0.732 53.910 53.050 0.214 0.000 0.883 206 N CB 0.667 39.248 38.487 0.157 0.000 1.012 206 N HN 1.025 nan 8.380 nan 0.000 0.507 207 G N 0.573 109.410 108.800 0.063 0.000 2.601 207 G HA2 -0.078 3.867 3.960 -0.025 0.000 0.261 207 G HA3 -0.078 3.867 3.960 -0.025 0.000 0.261 207 G C 0.412 175.311 174.900 -0.003 0.000 1.289 207 G CA 0.822 45.938 45.100 0.025 0.000 0.920 207 G HN 1.002 nan 8.290 nan 0.000 0.571 208 A N -1.557 121.258 122.820 -0.009 0.000 2.469 208 A HA 0.652 4.957 4.320 -0.025 0.000 0.245 208 A C 0.881 178.448 177.584 -0.029 0.000 1.221 208 A CA 1.086 53.111 52.037 -0.020 0.000 0.946 208 A CB 0.398 19.394 19.000 -0.006 0.000 1.049 208 A HN 1.619 nan 8.150 nan 0.000 0.529 209 V N 2.122 122.018 119.914 -0.028 0.000 2.540 209 V HA -0.020 4.085 4.120 -0.025 0.000 0.297 209 V C 0.673 176.733 176.094 -0.057 0.000 1.024 209 V CA 0.943 63.233 62.300 -0.016 0.000 1.105 209 V CB -0.740 31.096 31.823 0.022 0.000 0.938 209 V HN 0.834 nan 8.190 nan 0.000 0.482 210 N N 3.661 122.358 118.700 -0.005 0.000 2.693 210 N HA -0.263 4.462 4.740 -0.025 0.000 0.249 210 N C 0.446 175.939 175.510 -0.028 0.000 1.119 210 N CA 0.757 53.817 53.050 0.017 0.000 0.717 210 N CB -1.317 37.232 38.487 0.104 0.000 1.071 210 N HN 0.965 nan 8.380 nan 0.000 0.555 211 N N -1.033 117.636 118.700 -0.051 0.000 2.708 211 N HA -0.255 4.470 4.740 -0.025 0.000 0.249 211 N C -0.214 175.227 175.510 -0.116 0.000 1.097 211 N CA 0.792 53.808 53.050 -0.057 0.000 0.710 211 N CB -1.021 37.456 38.487 -0.017 0.000 1.032 211 N HN 0.755 nan 8.380 nan 0.000 0.551 212 N N -0.078 118.460 118.700 -0.271 0.000 2.381 212 N HA 0.304 5.029 4.740 -0.025 0.000 0.241 212 N C 0.173 175.526 175.510 -0.262 0.000 1.279 212 N CA 0.282 53.025 53.050 -0.512 0.000 0.896 212 N CB 0.840 38.545 38.487 -1.302 0.000 1.118 212 N HN 0.162 nan 8.380 nan 0.000 0.438 213 A N 0.378 123.090 122.820 -0.180 0.000 2.855 213 A HA 0.156 4.461 4.320 -0.025 0.000 0.301 213 A C 0.027 177.582 177.584 -0.048 0.000 1.076 213 A CA -0.567 51.429 52.037 -0.068 0.000 1.004 213 A CB -0.755 18.238 19.000 -0.011 0.000 1.152 213 A HN 0.843 nan 8.150 nan 0.000 0.531 214 E N 0.715 120.853 120.200 -0.103 0.000 2.558 214 E HA 0.135 4.471 4.350 -0.025 0.000 0.255 214 E C -0.158 176.343 176.600 -0.165 0.000 0.968 214 E CA 0.315 56.644 56.400 -0.118 0.000 0.939 214 E CB 0.330 29.930 29.700 -0.166 0.000 0.921 214 E HN 0.291 nan 8.360 nan 0.000 0.477 215 S N 4.957 120.545 115.700 -0.187 0.000 2.520 215 S HA 0.335 4.790 4.470 -0.025 0.000 0.324 215 S C -1.182 173.346 174.600 -0.120 0.000 1.069 215 S CA -0.726 57.427 58.200 -0.079 0.000 1.121 215 S CB 0.031 63.230 63.200 -0.002 0.000 0.971 215 S HN 0.391 nan 8.310 nan 0.000 0.463 216 F N 3.539 123.557 119.950 0.113 0.000 2.420 216 F HA 0.457 4.970 4.527 -0.024 0.000 0.352 216 F C 0.960 176.833 175.800 0.121 0.000 1.108 216 F CA -0.335 57.743 58.000 0.131 0.000 1.162 216 F CB 1.016 40.054 39.000 0.065 0.000 1.118 216 F HN 0.495 nan 8.300 nan 0.000 0.510 217 E N 3.806 124.207 120.200 0.335 0.000 2.340 217 E HA 0.542 4.877 4.350 -0.025 0.000 0.273 217 E C -1.277 175.509 176.600 0.309 0.000 0.891 217 E CA -0.914 55.649 56.400 0.272 0.000 0.757 217 E CB 2.918 32.773 29.700 0.259 0.000 1.231 217 E HN 0.225 nan 8.360 nan 0.000 0.439 218 I N 2.283 123.041 120.570 0.314 0.000 2.433 218 I HA 0.252 4.407 4.170 -0.025 0.000 0.292 218 I C 0.172 176.561 176.117 0.452 0.000 1.001 218 I CA -0.257 61.254 61.300 0.352 0.000 1.119 218 I CB 0.827 38.987 38.000 0.266 0.000 1.289 218 I HN 0.743 nan 8.210 nan 0.000 0.438 219 F N 3.412 123.446 119.950 0.140 0.000 2.559 219 F HA 0.214 4.727 4.527 -0.024 0.000 0.286 219 F C 1.070 176.889 175.800 0.033 0.000 1.108 219 F CA -0.016 58.027 58.000 0.071 0.000 1.436 219 F CB 0.968 40.008 39.000 0.066 0.000 1.130 219 F HN 0.387 nan 8.300 nan 0.000 0.584 220 K N 0.512 121.063 120.400 0.251 0.000 2.610 220 K HA 0.311 4.617 4.320 -0.025 0.000 0.278 220 K C -1.832 174.788 176.600 0.034 0.000 0.964 220 K CA -0.666 55.678 56.287 0.095 0.000 0.859 220 K CB 2.298 34.870 32.500 0.121 0.000 1.434 220 K HN -0.137 nan 8.250 nan 0.000 0.410 221 M N 3.239 122.762 119.600 -0.129 0.000 2.378 221 M HA 0.356 4.822 4.480 -0.025 0.000 0.289 221 M C -2.028 174.160 176.300 -0.187 0.000 1.136 221 M CA -0.233 54.875 55.300 -0.320 0.000 0.917 221 M CB 2.314 34.435 32.600 -0.797 0.000 1.669 221 M HN 0.779 nan 8.290 nan 0.000 0.461 222 Q N 3.260 122.950 119.800 -0.183 0.000 2.356 222 Q HA 0.523 4.848 4.340 -0.025 0.000 0.270 222 Q C -1.915 173.963 176.000 -0.202 0.000 1.058 222 Q CA -0.524 55.156 55.803 -0.204 0.000 0.802 222 Q CB 3.511 32.120 28.738 -0.215 0.000 1.303 222 Q HN 0.680 nan 8.270 nan 0.000 0.444 223 F N 2.485 122.198 119.950 -0.395 0.000 2.458 223 F HA 0.595 5.133 4.527 0.018 0.000 0.336 223 F C -1.459 174.083 175.800 -0.430 0.000 1.114 223 F CA -0.608 57.234 58.000 -0.262 0.000 0.987 223 F CB 0.819 39.724 39.000 -0.159 0.000 1.130 223 F HN 0.432 nan 8.300 nan 0.000 0.458 224 F N 3.576 123.360 119.950 -0.277 0.000 2.563 224 F HA 0.403 4.886 4.527 -0.074 0.000 0.316 224 F C 0.015 175.750 175.800 -0.109 0.000 1.076 224 F CA -1.163 56.787 58.000 -0.083 0.000 0.921 224 F CB 1.229 40.171 39.000 -0.097 0.000 1.209 224 F HN 0.342 nan 8.300 nan 0.000 0.462 225 N N 1.298 120.162 118.700 0.274 0.000 2.508 225 N HA 0.447 5.173 4.740 -0.025 0.000 0.264 225 N C 0.458 176.059 175.510 0.152 0.000 1.216 225 N CA 0.840 54.032 53.050 0.237 0.000 0.943 225 N CB 1.135 39.771 38.487 0.249 0.000 1.113 225 N HN 0.939 nan 8.380 nan 0.000 0.447 226 G N -0.756 108.107 108.800 0.106 0.000 2.750 226 G HA2 -0.152 3.793 3.960 -0.025 0.000 0.228 226 G HA3 -0.152 3.793 3.960 -0.025 0.000 0.228 226 G C -0.319 174.543 174.900 -0.062 0.000 1.367 226 G CA -0.011 45.102 45.100 0.022 0.000 0.871 226 G HN 0.904 nan 8.290 nan 0.000 0.560 227 V N 0.000 119.852 119.914 -0.103 0.000 2.409 227 V HA 0.000 4.105 4.120 -0.025 0.000 0.244 227 V CA 0.000 62.203 62.300 -0.162 0.000 1.235 227 V CB 0.000 31.723 31.823 -0.167 0.000 1.184 227 V HN 0.000 nan 8.190 nan 0.000 0.556